From b5b4c368c17742d7405e0322930ecd1c3cf952d5 Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Wed, 25 Jun 2025 10:59:35 +0800 Subject: [PATCH 1/4] Rename module_elecstate to source_estate --- docs/CONTRIBUTING.md | 2 +- source/CMakeLists.txt | 8 ++++---- source/Makefile.Objects | 10 +++++----- .../module_xc/xc_functional.h | 2 +- .../module_xc/xc_functional_libxc_tools.cpp | 2 +- .../module_xc/xc_functional_libxc_vxc.cpp | 2 +- source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h | 6 +++--- .../hamilt_lcaodft/FORCE_STRESS.cpp | 8 ++++---- .../hamilt_lcaodft/FORCE_gamma.cpp | 2 +- .../hamilt_lcaodft/FORCE_k.cpp | 6 +++--- source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp | 2 +- .../hamilt_lcaodft/hamilt_lcao.cpp | 2 +- .../hamilt_lcaodft/hamilt_lcao.h | 4 ++-- .../hamilt_lcaodft/operator_lcao/deepks_lcao.h | 2 +- .../hamilt_lcaodft/operator_lcao/dftu_lcao.h | 2 +- .../operator_lcao/td_ekinetic_lcao.cpp | 2 +- .../operator_lcao/td_nonlocal_lcao.h | 2 +- .../hamilt_lcaodft/operator_lcao/veff_lcao.h | 2 +- .../hamilt_lcaodft/pulay_force_stress.h | 4 ++-- .../module_deepks/LCAO_deepks_interface.cpp | 2 +- .../module_deepks/deepks_force.h | 2 +- .../module_deepks/deepks_orbital.h | 2 +- .../module_deepks/deepks_orbpre.h | 2 +- .../module_deepks/deepks_pdm.h | 2 +- .../module_deepks/test/CMakeLists.txt | 12 ++++++------ .../module_deepks/test/LCAO_deepks_test_prep.cpp | 2 +- .../module_deepks/test/Makefile | 2 +- .../module_deltaspin/cal_mw.cpp | 2 +- .../module_deltaspin/cal_mw_from_lambda.cpp | 10 +++++----- .../module_deltaspin/spin_constrain.h | 2 +- source/module_hamilt_lcao/module_dftu/dftu.cpp | 4 ++-- source/module_hamilt_lcao/module_dftu/dftu.h | 6 +++--- .../module_dftu/dftu_force.cpp | 6 +++--- source/module_hamilt_lcao/module_gint/gint_k.h | 2 +- .../module_hamilt_lcao/module_gint/gint_tools.h | 2 +- .../module_tddft/evolve_elec.cpp | 2 +- .../module_tddft/td_velocity.cpp | 2 +- .../module_hamilt_pw/hamilt_ofdft/of_stress_pw.h | 2 +- source/module_hamilt_pw/hamilt_pwdft/elecond.cpp | 2 +- source/module_hamilt_pw/hamilt_pwdft/elecond.h | 2 +- source/module_hamilt_pw/hamilt_pwdft/forces.cpp | 4 ++-- source/module_hamilt_pw/hamilt_pwdft/forces.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/forces_cc.cpp | 6 +++--- .../module_hamilt_pw/hamilt_pwdft/forces_scc.cpp | 4 ++-- .../module_hamilt_pw/hamilt_pwdft/forces_us.cpp | 2 +- source/module_hamilt_pw/hamilt_pwdft/global.h | 4 ++-- source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/stress_func.h | 2 +- .../hamilt_pwdft/stress_func_cc.cpp | 2 +- .../hamilt_pwdft/stress_func_har.cpp | 2 +- .../hamilt_pwdft/stress_func_us.cpp | 2 +- source/module_hamilt_pw/hamilt_pwdft/stress_pw.h | 2 +- .../hamilt_pwdft/test/CMakeLists.txt | 8 ++++---- .../hamilt_pwdft/test/structure_factor_test.cpp | 2 +- source/module_hamilt_pw/hamilt_stodft/sto_dos.h | 2 +- .../hamilt_stodft/sto_forces.cpp | 6 +++--- .../module_hamilt_pw/hamilt_stodft/sto_func.cpp | 2 +- .../module_hamilt_pw/hamilt_stodft/sto_iter.cpp | 4 ++-- source/module_hamilt_pw/hamilt_stodft/sto_iter.h | 2 +- .../hamilt_stodft/sto_stress_pw.h | 2 +- source/module_io/cal_dos.h | 2 +- source/module_io/cal_ldos.cpp | 2 +- source/module_io/cal_ldos.h | 4 ++-- source/module_io/ctrl_output_lcao.cpp | 2 +- source/module_io/ctrl_output_lcao.h | 2 +- source/module_io/get_pchg_lcao.cpp | 6 +++--- source/module_io/get_pchg_lcao.h | 2 +- source/module_io/get_pchg_pw.h | 6 +++--- source/module_io/get_wf_lcao.h | 2 +- source/module_io/get_wf_pw.h | 4 ++-- source/module_io/input_conv.cpp | 10 +++++----- source/module_io/output_dmk.h | 2 +- source/module_io/output_mulliken.h | 2 +- source/module_io/read_wf2rho_pw.cpp | 4 ++-- source/module_io/read_wf2rho_pw.h | 2 +- source/module_io/read_wfc_nao.h | 2 +- source/module_io/read_wfc_pw.h | 2 +- source/module_io/td_current_io.cpp | 4 ++-- source/module_io/td_current_io.h | 4 ++-- source/module_io/test/CMakeLists.txt | 2 +- source/module_io/test/bessel_basis_test.cpp | 2 +- source/module_io/test/for_testing_input_conv.h | 12 ++++++------ source/module_io/test/for_testing_klist.h | 2 +- source/module_io/test/read_wf2rho_pw_test.cpp | 4 ++-- source/module_io/test/write_orb_info_test.cpp | 2 +- source/module_io/write_dipole.cpp | 2 +- source/module_io/write_dos_lcao.h | 2 +- source/module_io/write_dos_pw.h | 2 +- source/module_io/write_elecstat_pot.cpp | 4 ++-- source/module_io/write_elecstat_pot.h | 2 +- source/module_io/write_elf.h | 2 +- source/module_io/write_libxc_r.cpp | 2 +- source/module_io/write_mlkedf_descriptors.cpp | 2 +- source/module_io/write_mlkedf_descriptors.h | 2 +- source/module_io/write_proj_band_lcao.h | 2 +- source/module_io/write_vxc_lip.hpp | 2 +- source/module_lr/dm_trans/dmr_complex.cpp | 2 +- source/module_lr/esolver_lrtd_lcao.h | 6 +++--- source/module_lr/hamilt_casida.h | 2 +- source/module_lr/hamilt_ulr.hpp | 2 +- source/module_lr/lr_spectrum.h | 2 +- .../module_lr/operator_casida/operator_lr_exx.h | 2 +- .../module_lr/operator_casida/operator_lr_hxc.h | 2 +- source/module_lr/potentials/pot_hxc_lrtd.cpp | 2 +- source/module_lr/potentials/pot_hxc_lrtd.h | 2 +- source/module_lr/potentials/xc_kernel.h | 2 +- source/module_lr/utils/lr_util_hcontainer.h | 2 +- source/module_md/test/CMakeLists.txt | 8 ++++---- source/module_rdmft/rdmft_pot.cpp | 2 +- source/module_rdmft/rdmft_tools.cpp | 6 +++--- source/module_rdmft/rdmft_tools.h | 6 +++--- source/module_rdmft/update_state_rdmft.cpp | 6 +++--- source/module_ri/Exx_LRI_interface.hpp | 2 +- source/module_ri/exx_lip.hpp | 2 +- source/source_cell/cal_atoms_info.h | 2 +- source/source_cell/read_atoms.cpp | 2 +- source/source_cell/test/CMakeLists.txt | 10 +++++----- source/source_cell/test/klist_test.cpp | 2 +- source/source_cell/test/klist_test_para.cpp | 2 +- source/source_cell/test/unitcell_test.cpp | 6 +++--- source/source_cell/test/unitcell_test_para.cpp | 2 +- source/source_cell/test/unitcell_test_readpp.cpp | 2 +- source/source_cell/test_pw/CMakeLists.txt | 6 +++--- source/source_cell/unitcell.h | 2 +- source/source_esolver/esolver_dm2rho.cpp | 4 ++-- source/source_esolver/esolver_fp.cpp | 6 +++--- source/source_esolver/esolver_fp.h | 4 ++-- source/source_esolver/esolver_gets.cpp | 4 ++-- source/source_esolver/esolver_ks.cpp | 2 +- source/source_esolver/esolver_ks.h | 2 +- source/source_esolver/esolver_ks_lcao.cpp | 12 ++++++------ source/source_esolver/esolver_ks_lcao_tddft.cpp | 16 ++++++++-------- source/source_esolver/esolver_ks_lcaopw.cpp | 6 +++--- source/source_esolver/esolver_ks_pw.cpp | 10 +++++----- source/source_esolver/esolver_of.cpp | 4 ++-- source/source_esolver/esolver_of.h | 2 +- source/source_esolver/esolver_of_tool.cpp | 6 +++--- source/source_esolver/esolver_sdft_pw.cpp | 2 +- source/source_esolver/lcao_before_scf.cpp | 8 ++++---- source/source_esolver/lcao_others.cpp | 8 ++++---- source/source_esolver/pw_others.cpp | 6 +++--- .../CMakeLists.txt | 0 .../{module_elecstate => source_estate}/cal_dm.h | 0 .../cal_nelec_nband.cpp | 0 .../cal_nelec_nband.h | 0 .../cal_ux.cpp | 0 .../{module_elecstate => source_estate}/cal_ux.h | 0 .../cal_wfc.cpp | 0 .../elecstate.cpp | 0 .../elecstate.h | 2 +- .../elecstate_energy.cpp | 0 .../elecstate_energy_terms.cpp | 6 +++--- .../elecstate_exx.cpp | 0 .../elecstate_lcao.cpp | 2 +- .../elecstate_lcao.h | 2 +- .../elecstate_lcao_cal_tau.cpp | 0 .../elecstate_print.cpp | 6 +++--- .../elecstate_print.h | 2 +- .../elecstate_pw.cpp | 0 .../elecstate_pw.h | 2 +- .../elecstate_pw_cal_tau.cpp | 0 .../elecstate_pw_sdft.cpp | 0 .../elecstate_pw_sdft.h | 0 .../elecstate_tools.cpp | 0 .../elecstate_tools.h | 0 .../fp_energy.cpp | 0 .../fp_energy.h | 0 .../kernels/cuda/elecstate_op.cu | 2 +- .../kernels/elecstate_op.cpp | 2 +- .../kernels/elecstate_op.h | 6 +++--- .../kernels/rocm/elecstate_op.hip.cu | 2 +- .../kernels/test/CMakeLists.txt | 0 .../kernels/test/elecstate_op_test.cpp | 2 +- .../magnetism.cpp | 2 +- .../magnetism.h | 0 .../math_tools.h | 0 .../module_charge/charge.cpp | 2 +- .../module_charge/charge.h | 2 +- .../module_charge/charge_extra.cpp | 0 .../module_charge/charge_extra.h | 0 .../module_charge/charge_init.cpp | 2 +- .../module_charge/charge_mixing.cpp | 0 .../module_charge/charge_mixing.h | 2 +- .../module_charge/charge_mixing_dmr.cpp | 0 .../charge_mixing_preconditioner.cpp | 0 .../module_charge/charge_mixing_residual.cpp | 0 .../module_charge/charge_mixing_rho.cpp | 0 .../module_charge/charge_mixing_uspp.cpp | 0 .../module_charge/charge_mpi.cpp | 0 .../module_charge/symmetry_rho.cpp | 0 .../module_charge/symmetry_rho.h | 2 +- .../module_charge/symmetry_rhog.cpp | 0 .../module_dm/CMakeLists.txt | 0 .../module_dm/cal_dm_psi.cpp | 0 .../module_dm/cal_dm_psi.h | 0 .../module_dm/cal_edm_tddft.cpp | 0 .../module_dm/cal_edm_tddft.h | 2 +- .../module_dm/density_matrix.cpp | 0 .../module_dm/density_matrix.h | 0 .../module_dm/density_matrix_io.cpp | 0 .../module_dm/test/CMakeLists.txt | 0 .../module_dm/test/prepare_unitcell.h | 0 .../module_dm/test/support/SPIN1_0.dmk | 0 .../module_dm/test/support/SPIN1_1.dmk | 0 .../module_dm/test/test_cal_dm_R.cpp | 2 +- .../module_dm/test/test_cal_dmk_psi.cpp | 2 +- .../module_dm/test/test_dm_R_init.cpp | 2 +- .../module_dm/test/test_dm_constructor.cpp | 2 +- .../module_dm/test/test_dm_io.cpp | 2 +- .../module_dm/test/tmp_mocks.cpp | 0 .../module_pot/H_Hartree_pw.cpp | 0 .../module_pot/H_Hartree_pw.h | 0 .../module_pot/H_TDDFT_pw.cpp | 0 .../module_pot/H_TDDFT_pw.h | 0 .../module_pot/efield.cpp | 0 .../module_pot/efield.h | 0 .../module_pot/gatefield.cpp | 0 .../module_pot/gatefield.h | 0 .../module_pot/pot_base.h | 2 +- .../module_pot/pot_local.cpp | 0 .../module_pot/pot_local.h | 0 .../module_pot/pot_local_paw.cpp | 0 .../module_pot/pot_local_paw.h | 0 .../module_pot/pot_surchem.hpp | 0 .../module_pot/pot_xc.cpp | 0 .../module_pot/pot_xc.h | 0 .../module_pot/potential_new.cpp | 0 .../module_pot/potential_new.h | 0 .../module_pot/potential_types.cpp | 0 .../occupy.cpp | 0 .../{module_elecstate => source_estate}/occupy.h | 0 .../read_orb.cpp | 0 .../read_orb.h | 0 .../read_pseudo.cpp | 0 .../read_pseudo.h | 0 .../test/CMakeLists.txt | 0 .../test/charge_extra_test.cpp | 2 +- .../test/charge_mixing_test.cpp | 0 .../test/charge_test.cpp | 2 +- .../test/elecstate_base_test.cpp | 6 +++--- .../test/elecstate_energy_test.cpp | 2 +- .../test/elecstate_fp_energy_test.cpp | 0 .../test/elecstate_magnetism_test.cpp | 4 ++-- .../test/elecstate_occupy_test.cpp | 2 +- .../test/elecstate_print_test.cpp | 10 +++++----- .../test/elecstate_pw_test.cpp | 2 +- .../test/potential_new_test.cpp | 2 +- .../test/potentials_base_test.cpp | 2 +- .../test/prepare_unitcell.h | 0 .../test/support/H.pz-vbc.UPF | 0 .../test/support/KPT | 0 .../test/support/LOWF_GAMMA_S1.dat | 0 .../test/support/LOWF_K_1.dat | 0 .../test/support/LOWF_K_2.dat | 0 .../test/support/LOWF_K_3.dat | 0 .../test/support/NOW_SPIN1_CHG.cube | 0 .../test/support/OLD1_SPIN1_CHG.cube | 0 .../test/support/STRU | 0 .../test/support/Si.upf | 0 .../test/support/Si_ONCV_PBE-1.0.upf | 0 .../test/support/Si_gga_8au_60Ry_2s2p1d.orb | 0 .../test/support/WAVEFUNC1.txt | 0 .../test/support/chgs1.cube | 0 .../test/support/rho_gamma_ref.dat | 0 .../test/support/rho_k_ref.dat | 0 .../test/support/si2.STRU | 0 .../test_mpi/CMakeLists.txt | 0 .../test_mpi/charge_mpi_test.cpp | 2 +- source/source_hsolver/hsolver.h | 2 +- source/source_hsolver/hsolver_lcao.cpp | 8 ++++---- source/source_hsolver/hsolver_lcao.h | 2 +- source/source_hsolver/hsolver_lcaopw.cpp | 4 ++-- source/source_hsolver/hsolver_lcaopw.h | 2 +- source/source_hsolver/hsolver_pw.cpp | 4 ++-- source/source_hsolver/hsolver_pw.h | 2 +- source/source_hsolver/hsolver_pw_sdft.cpp | 4 ++-- source/source_hsolver/test/CMakeLists.txt | 4 ++-- .../test/hsolver_supplementary_mock.h | 2 +- source/source_hsolver/test/test_hsolver_sdft.cpp | 2 +- 279 files changed, 322 insertions(+), 322 deletions(-) rename source/{module_elecstate => source_estate}/CMakeLists.txt (100%) rename source/{module_elecstate => source_estate}/cal_dm.h (100%) rename source/{module_elecstate => source_estate}/cal_nelec_nband.cpp (100%) rename source/{module_elecstate => source_estate}/cal_nelec_nband.h (100%) rename source/{module_elecstate => source_estate}/cal_ux.cpp (100%) rename source/{module_elecstate => source_estate}/cal_ux.h (100%) rename source/{module_elecstate => source_estate}/cal_wfc.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate.h (99%) rename source/{module_elecstate => source_estate}/elecstate_energy.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate_energy_terms.cpp (88%) rename source/{module_elecstate => source_estate}/elecstate_exx.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate_lcao.cpp (99%) rename source/{module_elecstate => source_estate}/elecstate_lcao.h (98%) rename source/{module_elecstate => source_estate}/elecstate_lcao_cal_tau.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate_print.cpp (98%) rename source/{module_elecstate => source_estate}/elecstate_print.h (93%) rename source/{module_elecstate => source_estate}/elecstate_pw.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate_pw.h (98%) rename source/{module_elecstate => source_estate}/elecstate_pw_cal_tau.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate_pw_sdft.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate_pw_sdft.h (100%) rename source/{module_elecstate => source_estate}/elecstate_tools.cpp (100%) rename source/{module_elecstate => source_estate}/elecstate_tools.h (100%) rename source/{module_elecstate => source_estate}/fp_energy.cpp (100%) rename source/{module_elecstate => source_estate}/fp_energy.h (100%) rename source/{module_elecstate => source_estate}/kernels/cuda/elecstate_op.cu (98%) rename source/{module_elecstate => source_estate}/kernels/elecstate_op.cpp (98%) rename source/{module_elecstate => source_estate}/kernels/elecstate_op.h (94%) rename source/{module_elecstate => source_estate}/kernels/rocm/elecstate_op.hip.cu (98%) rename source/{module_elecstate => source_estate}/kernels/test/CMakeLists.txt (100%) rename source/{module_elecstate => source_estate}/kernels/test/elecstate_op_test.cpp (99%) rename source/{module_elecstate => source_estate}/magnetism.cpp (98%) rename source/{module_elecstate => source_estate}/magnetism.h (100%) rename source/{module_elecstate => source_estate}/math_tools.h (100%) rename source/{module_elecstate => source_estate}/module_charge/charge.cpp (99%) rename source/{module_elecstate => source_estate}/module_charge/charge.h (99%) rename source/{module_elecstate => source_estate}/module_charge/charge_extra.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/charge_extra.h (100%) rename source/{module_elecstate => source_estate}/module_charge/charge_init.cpp (99%) rename source/{module_elecstate => source_estate}/module_charge/charge_mixing.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/charge_mixing.h (99%) rename source/{module_elecstate => source_estate}/module_charge/charge_mixing_dmr.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/charge_mixing_preconditioner.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/charge_mixing_residual.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/charge_mixing_rho.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/charge_mixing_uspp.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/charge_mpi.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/symmetry_rho.cpp (100%) rename source/{module_elecstate => source_estate}/module_charge/symmetry_rho.h (97%) rename source/{module_elecstate => source_estate}/module_charge/symmetry_rhog.cpp (100%) rename source/{module_elecstate => source_estate}/module_dm/CMakeLists.txt (100%) rename source/{module_elecstate => source_estate}/module_dm/cal_dm_psi.cpp (100%) rename source/{module_elecstate => source_estate}/module_dm/cal_dm_psi.h (100%) rename source/{module_elecstate => source_estate}/module_dm/cal_edm_tddft.cpp (100%) rename source/{module_elecstate => source_estate}/module_dm/cal_edm_tddft.h (90%) rename source/{module_elecstate => source_estate}/module_dm/density_matrix.cpp (100%) rename source/{module_elecstate => source_estate}/module_dm/density_matrix.h (100%) rename source/{module_elecstate => source_estate}/module_dm/density_matrix_io.cpp (100%) rename source/{module_elecstate => source_estate}/module_dm/test/CMakeLists.txt (100%) rename source/{module_elecstate => source_estate}/module_dm/test/prepare_unitcell.h (100%) rename source/{module_elecstate => source_estate}/module_dm/test/support/SPIN1_0.dmk (100%) rename source/{module_elecstate => source_estate}/module_dm/test/support/SPIN1_1.dmk (100%) rename source/{module_elecstate => source_estate}/module_dm/test/test_cal_dm_R.cpp (99%) rename source/{module_elecstate => source_estate}/module_dm/test/test_cal_dmk_psi.cpp (98%) rename source/{module_elecstate => source_estate}/module_dm/test/test_dm_R_init.cpp (99%) rename source/{module_elecstate => source_estate}/module_dm/test/test_dm_constructor.cpp (99%) rename source/{module_elecstate => source_estate}/module_dm/test/test_dm_io.cpp (98%) rename source/{module_elecstate => source_estate}/module_dm/test/tmp_mocks.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/H_Hartree_pw.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/H_Hartree_pw.h (100%) rename source/{module_elecstate => source_estate}/module_pot/H_TDDFT_pw.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/H_TDDFT_pw.h (100%) rename source/{module_elecstate => source_estate}/module_pot/efield.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/efield.h (100%) rename source/{module_elecstate => source_estate}/module_pot/gatefield.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/gatefield.h (100%) rename source/{module_elecstate => source_estate}/module_pot/pot_base.h (96%) rename source/{module_elecstate => source_estate}/module_pot/pot_local.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/pot_local.h (100%) rename source/{module_elecstate => source_estate}/module_pot/pot_local_paw.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/pot_local_paw.h (100%) rename source/{module_elecstate => source_estate}/module_pot/pot_surchem.hpp (100%) rename source/{module_elecstate => source_estate}/module_pot/pot_xc.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/pot_xc.h (100%) rename source/{module_elecstate => source_estate}/module_pot/potential_new.cpp (100%) rename source/{module_elecstate => source_estate}/module_pot/potential_new.h (100%) rename source/{module_elecstate => source_estate}/module_pot/potential_types.cpp (100%) rename source/{module_elecstate => source_estate}/occupy.cpp (100%) rename source/{module_elecstate => source_estate}/occupy.h (100%) rename source/{module_elecstate => source_estate}/read_orb.cpp (100%) rename source/{module_elecstate => source_estate}/read_orb.h (100%) rename source/{module_elecstate => source_estate}/read_pseudo.cpp (100%) rename source/{module_elecstate => source_estate}/read_pseudo.h (100%) rename source/{module_elecstate => source_estate}/test/CMakeLists.txt (100%) rename source/{module_elecstate => source_estate}/test/charge_extra_test.cpp (99%) rename source/{module_elecstate => source_estate}/test/charge_mixing_test.cpp (100%) rename source/{module_elecstate => source_estate}/test/charge_test.cpp (99%) rename source/{module_elecstate => source_estate}/test/elecstate_base_test.cpp (99%) rename source/{module_elecstate => source_estate}/test/elecstate_energy_test.cpp (99%) rename source/{module_elecstate => source_estate}/test/elecstate_fp_energy_test.cpp (100%) rename source/{module_elecstate => source_estate}/test/elecstate_magnetism_test.cpp (97%) rename source/{module_elecstate => source_estate}/test/elecstate_occupy_test.cpp (99%) rename source/{module_elecstate => source_estate}/test/elecstate_print_test.cpp (97%) rename source/{module_elecstate => source_estate}/test/elecstate_pw_test.cpp (99%) rename source/{module_elecstate => source_estate}/test/potential_new_test.cpp (99%) rename source/{module_elecstate => source_estate}/test/potentials_base_test.cpp (96%) rename source/{module_elecstate => source_estate}/test/prepare_unitcell.h (100%) rename source/{module_elecstate => source_estate}/test/support/H.pz-vbc.UPF (100%) rename source/{module_elecstate => source_estate}/test/support/KPT (100%) rename source/{module_elecstate => source_estate}/test/support/LOWF_GAMMA_S1.dat (100%) rename source/{module_elecstate => source_estate}/test/support/LOWF_K_1.dat (100%) rename source/{module_elecstate => source_estate}/test/support/LOWF_K_2.dat (100%) rename source/{module_elecstate => source_estate}/test/support/LOWF_K_3.dat (100%) rename source/{module_elecstate => source_estate}/test/support/NOW_SPIN1_CHG.cube (100%) rename source/{module_elecstate => source_estate}/test/support/OLD1_SPIN1_CHG.cube (100%) rename source/{module_elecstate => source_estate}/test/support/STRU (100%) rename source/{module_elecstate => source_estate}/test/support/Si.upf (100%) rename source/{module_elecstate => source_estate}/test/support/Si_ONCV_PBE-1.0.upf (100%) rename source/{module_elecstate => source_estate}/test/support/Si_gga_8au_60Ry_2s2p1d.orb (100%) rename source/{module_elecstate => source_estate}/test/support/WAVEFUNC1.txt (100%) rename source/{module_elecstate => source_estate}/test/support/chgs1.cube (100%) rename source/{module_elecstate => source_estate}/test/support/rho_gamma_ref.dat (100%) rename source/{module_elecstate => source_estate}/test/support/rho_k_ref.dat (100%) rename source/{module_elecstate => source_estate}/test/support/si2.STRU (100%) rename source/{module_elecstate => source_estate}/test_mpi/CMakeLists.txt (100%) rename source/{module_elecstate => source_estate}/test_mpi/charge_mpi_test.cpp (99%) diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md index dc23f4af55..da57a81e2b 100644 --- a/docs/CONTRIBUTING.md +++ b/docs/CONTRIBUTING.md @@ -54,7 +54,7 @@ For those who are interested in the source code, the following figure shows the | |-- module_neighbor The module for finding the neighbors of each atom in the unit cell. | |-- module_paw The module for performing PAW calculations. | |-- module_symmetry The module for finding the symmetry operations of the unit cell. -|-- module_elecstate The module for defining the electronic state and its operations. +|-- source_estate The module for defining the electronic state and its operations. | |-- module_charge The module for calculating the charge density, charge mixing | |-- potentials The module for calculating the potentials, including Hartree, exchange-correlation, local pseudopotential, etc. |-- source_esolver The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc. diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index 11c7727a21..71d3c7ca24 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -1,7 +1,7 @@ add_subdirectory(source_base) add_subdirectory(source_cell) add_subdirectory(module_psi) -add_subdirectory(module_elecstate) +add_subdirectory(source_estate) add_subdirectory(module_hamilt_general) add_subdirectory(module_hamilt_pw) add_subdirectory(module_hamilt_lcao) @@ -37,7 +37,7 @@ list(APPEND device_srcs source_basis/module_pw/kernels/pw_op.cpp source_hsolver/kernels/dngvd_op.cpp source_hsolver/kernels/bpcg_kernel_op.cpp - module_elecstate/kernels/elecstate_op.cpp + source_estate/kernels/elecstate_op.cpp # module_psi/kernels/psi_memory_op.cpp # module_psi/kernels/device.cpp @@ -67,7 +67,7 @@ if(USE_CUDA) source_basis/module_pw/kernels/cuda/pw_op.cu source_hsolver/kernels/cuda/dngvd_op.cu source_hsolver/kernels/cuda/bpcg_kernel_op.cu - module_elecstate/kernels/cuda/elecstate_op.cu + source_estate/kernels/cuda/elecstate_op.cu # module_psi/kernels/cuda/memory_op.cu source_base/module_device/cuda/memory_op.cu @@ -94,7 +94,7 @@ if(USE_ROCM) source_basis/module_pw/kernels/rocm/pw_op.hip.cu source_hsolver/kernels/rocm/dngvd_op.hip.cu source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu - module_elecstate/kernels/rocm/elecstate_op.hip.cu + source_estate/kernels/rocm/elecstate_op.hip.cu # module_psi/kernels/rocm/memory_op.hip.cu source_base/module_device/rocm/memory_op.hip.cu diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 4430902fae..f768fd8610 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -34,11 +34,11 @@ VPATH=./src_global:\ ./source_hsolver/kernels:\ ./source_hsolver/genelpa:\ ./source_hsolver/module_pexsi:\ -./module_elecstate:\ -./module_elecstate/kernels:\ -./module_elecstate/module_pot:\ -./module_elecstate/module_charge:\ -./module_elecstate/module_dm:\ +./source_estate:\ +./source_estate/kernels:\ +./source_estate/module_pot:\ +./source_estate/module_charge:\ +./source_estate/module_dm:\ ./module_psi:\ ./module_psi/kernels:\ ./module_hamilt_general:\ diff --git a/source/module_hamilt_general/module_xc/xc_functional.h b/source/module_hamilt_general/module_xc/xc_functional.h index 21d05839be..a3c9e0754e 100644 --- a/source/module_hamilt_general/module_xc/xc_functional.h +++ b/source/module_hamilt_general/module_xc/xc_functional.h @@ -17,7 +17,7 @@ #include "source_base/matrix.h" #include "exx_info.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "source_cell/unitcell.h" #include // added by jghan, 2024-10-10 diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp b/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp index 6975d066b7..85abf33baf 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp @@ -2,7 +2,7 @@ #include "xc_functional_libxc.h" #include "xc_functional.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_parameter/parameter.h" // converting rho (abacus=>libxc) diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp b/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp index f5deef72e0..b90ea30b02 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp @@ -2,7 +2,7 @@ #include "xc_functional.h" #include "xc_functional_libxc.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "source_base/global_variable.h" #include "module_parameter/parameter.h" #include "source_base/parallel_reduce.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h index 32df83075c..9c30c863ac 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h @@ -5,9 +5,9 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" #include "source_basis/module_nao/two_center_bundle.h" -#include "module_elecstate/elecstate.h" -#include "module_elecstate/module_dm/density_matrix.h" -#include "module_elecstate/module_pot/potential_new.h" +#include "source_estate/elecstate.h" +#include "source_estate/module_dm/density_matrix.h" +#include "source_estate/module_pot/potential_new.h" #include "module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index a0126bd01b..e2c0497165 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -7,10 +7,10 @@ // new #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/module_pot/H_TDDFT_pw.h" // Taoni add 2025-02-20 -#include "module_elecstate/module_pot/efield.h" // liuyu add 2022-05-18 -#include "module_elecstate/module_pot/gatefield.h" // liuyu add 2022-09-13 +#include "source_estate/elecstate_lcao.h" +#include "source_estate/module_pot/H_TDDFT_pw.h" // Taoni add 2025-02-20 +#include "source_estate/module_pot/efield.h" // liuyu add 2022-05-18 +#include "source_estate/module_pot/gatefield.h" // liuyu add 2022-09-13 #include "module_hamilt_general/module_surchem/surchem.h" //sunml add 2022-08-10 #include "module_hamilt_general/module_vdw/vdw.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp index c0ac710da7..d1167ccc0d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp @@ -10,7 +10,7 @@ #include "module_hamilt_lcao/module_deepks/LCAO_deepks_io.h" #endif #include "source_cell/module_neighbor/sltk_grid_driver.h" //GridD -#include "module_elecstate/elecstate_lcao.h" +#include "source_estate/elecstate_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h" #include "module_io/write_HS.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp index 2eb59be6a8..5d81c598eb 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp @@ -5,9 +5,9 @@ #include "source_base/tool_threading.h" #include "source_basis/module_ao/ORB_read.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_elecstate/cal_dm.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/cal_dm.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/module_dm/cal_dm_psi.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp index 3e5ff0b8bb..1227b5dd6e 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp @@ -1,5 +1,5 @@ #include "FORCE.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/cal_dm_psi.h" #include "source_base/memory.h" #include "module_parameter/parameter.h" template<> diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp index b01bcd1ca2..378638cb2a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -23,7 +23,7 @@ #include "source_hsolver/diago_elpa.h" #endif -#include "module_elecstate/module_pot/H_TDDFT_pw.h" +#include "source_estate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h index 3b3387bf1e..d09989bd8c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h @@ -4,8 +4,8 @@ #include "source_basis/module_nao/two_center_bundle.h" #include "source_cell/klist.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_elecstate/module_dm/density_matrix.h" -#include "module_elecstate/module_pot/potential_new.h" +#include "source_estate/module_dm/density_matrix.h" +#include "source_estate/module_pot/potential_new.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp" #include "module_hamilt_lcao/module_gint/gint_gamma.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h index 07f5c5200d..e5ef9d8bdd 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h @@ -3,7 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "operator_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h index 02e019392b..c8ba4a738e 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h @@ -5,7 +5,7 @@ #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp index 93d430b3b4..6cc2039cb4 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp @@ -6,7 +6,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_elecstate/module_pot/H_TDDFT_pw.h" +#include "source_estate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" #include "module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h index 02005f8d48..6487bc0fc2 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h @@ -3,7 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_elecstate/module_pot/H_TDDFT_pw.h" +#include "source_estate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h index ee9c03149a..696f094048 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h @@ -1,7 +1,7 @@ #ifndef VEFFLCAO_H #define VEFFLCAO_H #include "source_base/timer.h" -#include "module_elecstate/module_pot/potential_new.h" +#include "source_estate/module_pot/potential_new.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "operator_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h index 7661ca3bd5..2822106b53 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h @@ -1,9 +1,9 @@ #pragma once #include "source_basis/module_nao/two_center_bundle.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_elecstate/module_pot/potential_new.h" +#include "source_estate/module_pot/potential_new.h" #include "source_cell/unitcell.h" #include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h" #ifndef TGINT_H diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp index fc971a0b05..0df76b92af 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -2,7 +2,7 @@ #include "LCAO_deepks_interface.h" #include "LCAO_deepks_io.h" // mohan add 2024-07-22 -#include "module_elecstate/cal_dm.h" +#include "source_estate/cal_dm.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_hamilt_lcao/module_hcontainer/output_hcontainer.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_force.h b/source/module_hamilt_lcao/module_deepks/deepks_force.h index 5d876c279a..a76e88e699 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_force.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_force.h @@ -10,7 +10,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" namespace DeePKS_domain { diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbital.h b/source/module_hamilt_lcao/module_deepks/deepks_orbital.h index 368a8ceb85..93bb3421f0 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbital.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_orbital.h @@ -8,7 +8,7 @@ #include "source_base/matrix.h" #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" namespace DeePKS_domain { diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h index 07e841d7d9..6017937e82 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h @@ -10,7 +10,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_pdm.h b/source/module_hamilt_lcao/module_deepks/deepks_pdm.h index 8ed309f07b..ebb9350c02 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_pdm.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_pdm.h @@ -7,7 +7,7 @@ #include "source_base/matrix.h" #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt index a6ad17bfed..c86fdd6d37 100644 --- a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt @@ -21,12 +21,12 @@ add_executable( ../../../module_hamilt_pw/hamilt_pwdft/soc.cpp ../../../module_io/output.cpp ../../../module_io/sparse_matrix.cpp - ../../../module_elecstate/read_pseudo.cpp - ../../../module_elecstate/cal_wfc.cpp - ../../../module_elecstate/read_orb.cpp - ../../../module_elecstate/cal_nelec_nband.cpp - ../../../module_elecstate/module_dm/density_matrix.cpp - ../../../module_elecstate/module_dm/density_matrix_io.cpp + ../../../source_estate/read_pseudo.cpp + ../../../source_estate/cal_wfc.cpp + ../../../source_estate/read_orb.cpp + ../../../source_estate/cal_nelec_nband.cpp + ../../../source_estate/module_dm/density_matrix.cpp + ../../../source_estate/module_dm/density_matrix_io.cpp ../../../module_hamilt_lcao/module_hcontainer/base_matrix.cpp ../../../module_hamilt_lcao/module_hcontainer/hcontainer.cpp ../../../module_hamilt_lcao/module_hcontainer/atom_pair.cpp diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp index 076544100c..000876f419 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp @@ -3,7 +3,7 @@ #define private public #include "module_parameter/parameter.h" #undef private -#include "module_elecstate/read_pseudo.h" +#include "source_estate/read_pseudo.h" #include "module_hamilt_general/module_xc/exx_info.h" Magnetism::Magnetism() diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile b/source/module_hamilt_lcao/module_deepks/test/Makefile index 95f61d8824..faa9979dde 100644 --- a/source/module_hamilt_lcao/module_deepks/test/Makefile +++ b/source/module_hamilt_lcao/module_deepks/test/Makefile @@ -52,7 +52,7 @@ VPATH=../../../source_main\ :../../source_basis/module_ao\ :../../module_neighbor\ :../../source_cell\ -:../../module_elecstate\ +:../../source_estate\ :../../\ :../\ :./\ diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp index 97097bfd3c..78570429c9 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp @@ -9,7 +9,7 @@ #include "spin_constrain.h" #include "module_parameter/parameter.h" #ifdef __LCAO -#include "module_elecstate/elecstate_lcao.h" +#include "source_estate/elecstate_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp index 33e6abf42c..56e3771ee0 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp @@ -8,13 +8,13 @@ #include "source_base/kernels/math_kernel_op.h" #include "source_hsolver/hsolver_lcao.h" #include "source_hsolver/hsolver_pw.h" -#include "module_elecstate/elecstate_pw.h" -#include "module_elecstate/elecstate_tools.h" +#include "source_estate/elecstate_pw.h" +#include "source_estate/elecstate_tools.h" #ifdef __LCAO -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/elecstate_tools.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/elecstate_tools.h" +#include "source_estate/module_dm/cal_dm_psi.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" #endif diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h index 4e09e2662b..3f651a3cc9 100644 --- a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h +++ b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h @@ -12,7 +12,7 @@ #include "source_cell/klist.h" #include "source_cell/unitcell.h" #include "module_hamilt_general/operator.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" namespace spinconstrain { diff --git a/source/module_hamilt_lcao/module_dftu/dftu.cpp b/source/module_hamilt_lcao/module_dftu/dftu.cpp index 50e2fb9a3a..3acebcdce9 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu.cpp @@ -7,8 +7,8 @@ #include "source_base/memory.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" -#include "module_elecstate/magnetism.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/magnetism.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include diff --git a/source/module_hamilt_lcao/module_dftu/dftu.h b/source/module_hamilt_lcao/module_dftu/dftu.h index a7be667621..8cd1cff0eb 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu.h +++ b/source/module_hamilt_lcao/module_dftu/dftu.h @@ -5,11 +5,11 @@ #include "source_cell/unitcell.h" #include "source_basis/module_ao/parallel_orbitals.h" #ifdef __LCAO -#include "module_elecstate/module_charge/charge_mixing.h" +#include "source_estate/module_charge/charge_mixing.h" #include "module_hamilt_general/hamilt.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h" // mohan add 2024-06-15 #endif diff --git a/source/module_hamilt_lcao/module_dftu/dftu_force.cpp b/source/module_hamilt_lcao/module_dftu/dftu_force.cpp index 1b130294fd..f268b4f331 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_force.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_force.cpp @@ -10,9 +10,9 @@ #include "source_base/inverse_matrix.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/magnetism.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/magnetism.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include diff --git a/source/module_hamilt_lcao/module_gint/gint_k.h b/source/module_hamilt_lcao/module_gint/gint_k.h index 4aeebefc27..d916af8fb8 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k.h +++ b/source/module_hamilt_lcao/module_gint/gint_k.h @@ -4,7 +4,7 @@ #include "gint.h" #include "grid_technique.h" #include "source_basis/module_ao/ORB_atomic_lm.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" // add by jingan for map<> in 2021-12-2, will be deleted in the future diff --git a/source/module_hamilt_lcao/module_gint/gint_tools.h b/source/module_hamilt_lcao/module_gint/gint_tools.h index 3a25daa291..285de07715 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tools.h +++ b/source/module_hamilt_lcao/module_gint/gint_tools.h @@ -4,7 +4,7 @@ #ifndef GINT_TOOLS_H #define GINT_TOOLS_H #include "grid_technique.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "source_base/array_pool.h" diff --git a/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp b/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp index 63561d9b95..d14f1fc6ad 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp +++ b/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp @@ -3,7 +3,7 @@ #include "evolve_psi.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_hamilt_lcao/module_tddft/td_velocity.cpp b/source/module_hamilt_lcao/module_tddft/td_velocity.cpp index 0de067a877..ab5a595866 100644 --- a/source/module_hamilt_lcao/module_tddft/td_velocity.cpp +++ b/source/module_hamilt_lcao/module_tddft/td_velocity.cpp @@ -1,6 +1,6 @@ #include "td_velocity.h" -#include "module_elecstate/module_pot/H_TDDFT_pw.h" +#include "source_estate/module_pot/H_TDDFT_pw.h" #include "module_parameter/parameter.h" bool TD_Velocity::tddft_velocity = false; diff --git a/source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.h b/source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.h index 74e7b3269a..ae61a253a5 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.h +++ b/source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.h @@ -1,7 +1,7 @@ #ifndef OF_STRESS_PW_H #define OF_STRESS_PW_H -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/stress_func.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp b/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp index 59f612161b..c665694850 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp @@ -4,7 +4,7 @@ #include "source_base/global_variable.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/parallel_device.h" -#include "module_elecstate/occupy.h" +#include "source_estate/occupy.h" #include "module_io/binstream.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/elecond.h b/source/module_hamilt_pw/hamilt_pwdft/elecond.h index 4464c4eb8e..e70f777182 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/elecond.h +++ b/source/module_hamilt_pw/hamilt_pwdft/elecond.h @@ -5,7 +5,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp index f8adc6a8f3..4622ed5786 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp @@ -10,8 +10,8 @@ #include "source_base/mathzone.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_general/module_vdw/vdw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.h b/source/module_hamilt_pw/hamilt_pwdft/forces.h index 1e16480e49..a9478f7dda 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.h +++ b/source/module_hamilt_pw/hamilt_pwdft/forces.h @@ -8,7 +8,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/module_symmetry/symmetry.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp index b8356b8281..d89c2a0a1d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp @@ -9,9 +9,9 @@ #include "source_base/mathzone.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" -#include "module_elecstate/cal_ux.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/cal_ux.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_general/module_vdw/vdw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp index cc17003689..d5f4c63ccc 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp @@ -8,8 +8,8 @@ #include "source_base/mathzone.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_general/module_vdw/vdw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_us.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces_us.cpp index a3884fdc25..2d7487eaae 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_us.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces_us.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/math_ylmreal.h" #include "source_base/timer.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" // This routine computes the contribution to atomic forces due // to the dependence of the Q function on the atomic position. diff --git a/source/module_hamilt_pw/hamilt_pwdft/global.h b/source/module_hamilt_pw/hamilt_pwdft/global.h index a54edf8292..528f04786f 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/global.h +++ b/source/module_hamilt_pw/hamilt_pwdft/global.h @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_elecstate/module_charge/charge_mixing.h" +#include "source_estate/module_charge/charge_mixing.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_io/restart.h" #include "module_relax/relax_driver.h" @@ -11,7 +11,7 @@ #include "module_hamilt_general/module_xc/exx_info.h" #include "module_ri/exx_lip.h" #endif -#include "module_elecstate/magnetism.h" +#include "source_estate/magnetism.h" #include "module_hamilt_general/module_xc/xc_functional.h" #ifdef __CUDA #include "cublas_v2.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h index 039a459ae3..d6e680cc7c 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h @@ -3,7 +3,7 @@ #include "source_base/macros.h" #include "source_cell/klist.h" -#include "module_elecstate/module_pot/potential_new.h" +#include "source_estate/module_pot/potential_new.h" #include "source_esolver/esolver_ks_pw.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h b/source/module_hamilt_pw/hamilt_pwdft/stress_func.h index 2c8a2f3d1b..e5773d12d7 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func.h @@ -10,7 +10,7 @@ #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_cc.cpp b/source/module_hamilt_pw/hamilt_pwdft/stress_func_cc.cpp index 51e0eccb7c..537bd59ec2 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_cc.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func_cc.cpp @@ -4,7 +4,7 @@ #include "source_base/math_integral.h" #include "source_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_elecstate/cal_ux.h" +#include "source_estate/cal_ux.h" #ifdef USE_LIBXC #include "module_hamilt_general/module_xc/xc_functional_libxc.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp b/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp index 1b73277f1a..27c1cf8046 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp @@ -1,5 +1,5 @@ #include "stress_func.h" -#include "module_elecstate/module_pot/H_Hartree_pw.h" +#include "source_estate/module_pot/H_Hartree_pw.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp b/source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp index 9c31fb6119..1e939a91cf 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp @@ -3,7 +3,7 @@ #include "source_base/math_polyint.h" #include "source_base/math_ylmreal.h" #include "source_base/timer.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" #include "module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp" #include "stress_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_pw.h b/source/module_hamilt_pw/hamilt_pwdft/stress_pw.h index 5ac9a2abcd..d3356e1d1e 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_pw.h @@ -1,7 +1,7 @@ #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_STRESS_PW_H #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_STRESS_PW_H -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "stress_func.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt index fb47187454..0d0e8fd392 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt +++ b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt @@ -49,8 +49,8 @@ AddTest( ../../../source_cell/read_pp_upf201.cpp ../../../source_cell/read_pp_vwr.cpp ../../../source_cell/read_pp_blps.cpp - ../../../module_elecstate/read_pseudo.cpp - ../../../module_elecstate/cal_wfc.cpp - ../../../module_elecstate/cal_nelec_nband.cpp - ../../../module_elecstate/read_orb.cpp + ../../../source_estate/read_pseudo.cpp + ../../../source_estate/cal_wfc.cpp + ../../../source_estate/cal_nelec_nband.cpp + ../../../source_estate/read_orb.cpp ) \ No newline at end of file diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp b/source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp index b63cb9d10b..c3ab2a2b11 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp @@ -4,7 +4,7 @@ #include #include #include "source_cell/unitcell.h" -#include "module_elecstate/module_dm/test/prepare_unitcell.h" +#include "source_estate/module_dm/test/prepare_unitcell.h" #define private public #include "module_parameter/parameter.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_dos.h b/source/module_hamilt_pw/hamilt_stodft/sto_dos.h index e0e145862d..3f2ce71962 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_dos.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_dos.h @@ -1,6 +1,6 @@ #ifndef STO_DOS #define STO_DOS -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" #include "module_hamilt_pw/hamilt_stodft/sto_che.h" #include "module_hamilt_pw/hamilt_stodft/sto_func.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp index 62030f6c82..838402aefc 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp @@ -2,9 +2,9 @@ #include "source_base/mathzone.h" #include "source_cell/module_symmetry/symmetry.h" -#include "module_elecstate/elecstate.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/elecstate.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp index f4f60b8555..255e4a77f0 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp @@ -1,6 +1,6 @@ #include "sto_func.h" -#include "module_elecstate/occupy.h" +#include "source_estate/occupy.h" #define TWOPI 6.283185307179586 template diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp index dc77a83a45..93096a6d7a 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp @@ -6,8 +6,8 @@ #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_base/tool_title.h" -#include "module_elecstate/kernels/elecstate_op.h" -#include "module_elecstate/occupy.h" +#include "source_estate/kernels/elecstate_op.h" +#include "source_estate/occupy.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "source_hsolver/para_linear_transform.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.h b/source/module_hamilt_pw/hamilt_stodft/sto_iter.h index 4f2f389073..966372d13a 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_iter.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_iter.h @@ -1,7 +1,7 @@ #ifndef STO_ITER_H #define STO_ITER_H #include "source_base/math_chebyshev.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" #include "module_psi/psi.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h b/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h index 5d0cadc97f..5315273174 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h @@ -2,7 +2,7 @@ #define STO_STRESS_PW_H #include "source_basis/module_pw/pw_basis_k.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/stress_func.h" #include "sto_wf.h" diff --git a/source/module_io/cal_dos.h b/source/module_io/cal_dos.h index 83327acf93..9df1eb8d0d 100644 --- a/source/module_io/cal_dos.h +++ b/source/module_io/cal_dos.h @@ -3,7 +3,7 @@ #include #include "source_base/matrix.h" -#include "module_elecstate/fp_energy.h" +#include "source_estate/fp_energy.h" namespace ModuleIO { diff --git a/source/module_io/cal_ldos.cpp b/source/module_io/cal_ldos.cpp index 49b58f120a..4826e65cc0 100644 --- a/source/module_io/cal_ldos.cpp +++ b/source/module_io/cal_ldos.cpp @@ -2,7 +2,7 @@ #include "cal_dos.h" #include "cube_io.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/cal_dm_psi.h" #include "module_hamilt_lcao/module_gint/temp_gint/gint_interface.h" #include diff --git a/source/module_io/cal_ldos.h b/source/module_io/cal_ldos.h index 1c0a47e363..a18ac0f1d0 100644 --- a/source/module_io/cal_ldos.h +++ b/source/module_io/cal_ldos.h @@ -1,8 +1,8 @@ #ifndef CAL_LDOS_H #define CAL_LDOS_H -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/elecstate_pw.h" namespace ModuleIO { diff --git a/source/module_io/ctrl_output_lcao.cpp b/source/module_io/ctrl_output_lcao.cpp index 8cd107842e..51f8e87af8 100644 --- a/source/module_io/ctrl_output_lcao.cpp +++ b/source/module_io/ctrl_output_lcao.cpp @@ -1,6 +1,6 @@ #include -#include "module_elecstate/elecstate_lcao.h" // use elecstate::ElecState +#include "source_estate/elecstate_lcao.h" // use elecstate::ElecState #include "module_io/ctrl_output_lcao.h" // use ctrl_output_lcao() #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO #include "module_hamilt_general/hamilt.h" // use Hamilt diff --git a/source/module_io/ctrl_output_lcao.h b/source/module_io/ctrl_output_lcao.h index 4d4e94e2ee..540d4b7ac9 100644 --- a/source/module_io/ctrl_output_lcao.h +++ b/source/module_io/ctrl_output_lcao.h @@ -5,7 +5,7 @@ #include "source_cell/unitcell.h" // use UnitCell #include "source_cell/klist.h" // use K_Vectors -#include "module_elecstate/elecstate_lcao.h" // use elecstate::ElecStateLCAO +#include "source_estate/elecstate_lcao.h" // use elecstate::ElecStateLCAO #include "module_psi/psi.h" // use Psi #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO #include "source_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle diff --git a/source/module_io/get_pchg_lcao.cpp b/source/module_io/get_pchg_lcao.cpp index 721f9ea199..6c9d40a784 100644 --- a/source/module_io/get_pchg_lcao.cpp +++ b/source/module_io/get_pchg_lcao.cpp @@ -5,9 +5,9 @@ #include "source_base/global_variable.h" #include "source_base/parallel_common.h" #include "source_base/scalapack_connector.h" -#include "module_elecstate/module_charge/symmetry_rho.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_charge/symmetry_rho.h" +#include "source_estate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/cube_io.h" diff --git a/source/module_io/get_pchg_lcao.h b/source/module_io/get_pchg_lcao.h index f4c041add9..36cbe29f86 100644 --- a/source/module_io/get_pchg_lcao.h +++ b/source/module_io/get_pchg_lcao.h @@ -2,7 +2,7 @@ #define ISTATE_CHARGE_H #include "source_basis/module_pw/pw_basis.h" #include "source_cell/klist.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" diff --git a/source/module_io/get_pchg_pw.h b/source/module_io/get_pchg_pw.h index 180eecb8e8..86c3364a06 100644 --- a/source/module_io/get_pchg_pw.h +++ b/source/module_io/get_pchg_pw.h @@ -7,9 +7,9 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/unitcell.h" -#include "module_elecstate/elecstate.h" -#include "module_elecstate/module_charge/charge.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/elecstate.h" +#include "source_estate/module_charge/charge.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_psi/psi.h" diff --git a/source/module_io/get_wf_lcao.h b/source/module_io/get_wf_lcao.h index 01841e0265..f4069af68d 100644 --- a/source/module_io/get_wf_lcao.h +++ b/source/module_io/get_wf_lcao.h @@ -3,7 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" diff --git a/source/module_io/get_wf_pw.h b/source/module_io/get_wf_pw.h index d8512633bd..28cd2dcfbf 100644 --- a/source/module_io/get_wf_pw.h +++ b/source/module_io/get_wf_pw.h @@ -7,8 +7,8 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/unitcell.h" -#include "module_elecstate/elecstate.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/elecstate.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_psi/psi.h" diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index 7e84700416..d167fa3016 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -4,7 +4,7 @@ #include "source_base/global_variable.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_cell/unitcell.h" -#include "module_elecstate/occupy.h" +#include "source_estate/occupy.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/berryphase.h" @@ -21,7 +21,7 @@ #include "module_hamilt_lcao/module_dftu/dftu.h" #ifdef __LCAO #include "source_basis/module_ao/ORB_read.h" -#include "module_elecstate/module_pot/H_TDDFT_pw.h" +#include "source_estate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" @@ -36,9 +36,9 @@ #include "source_base/module_device/device.h" #include "source_base/timer.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "source_hsolver/hsolver_lcao.h" #include "source_hsolver/hsolver_pw.h" #include "module_md/md_func.h" diff --git a/source/module_io/output_dmk.h b/source/module_io/output_dmk.h index 17b47a573c..e49c1140a8 100644 --- a/source/module_io/output_dmk.h +++ b/source/module_io/output_dmk.h @@ -1,7 +1,7 @@ #ifndef MODULE_IO_OUTPUT_DMK_H #define MODULE_IO_OUTPUT_DMK_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" namespace ModuleIO { diff --git a/source/module_io/output_mulliken.h b/source/module_io/output_mulliken.h index c226f1efaf..a33bb26e97 100644 --- a/source/module_io/output_mulliken.h +++ b/source/module_io/output_mulliken.h @@ -4,7 +4,7 @@ #include "source_base/matrix.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/cell_index.h" -#include "module_elecstate/elecstate_lcao.h" +#include "source_estate/elecstate_lcao.h" #include "module_io/output_dmk.h" #include "module_io/output_sk.h" #include "source_base/formatter.h" diff --git a/source/module_io/read_wf2rho_pw.cpp b/source/module_io/read_wf2rho_pw.cpp index ca04fb11a8..dc60577ea1 100644 --- a/source/module_io/read_wf2rho_pw.cpp +++ b/source/module_io/read_wf2rho_pw.cpp @@ -3,9 +3,9 @@ #include "read_wfc_pw.h" #include "source_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "module_parameter/parameter.h" -#include "module_elecstate/kernels/elecstate_op.h" +#include "source_estate/kernels/elecstate_op.h" #include "module_io/filename.h" void ModuleIO::read_wf2rho_pw( diff --git a/source/module_io/read_wf2rho_pw.h b/source/module_io/read_wf2rho_pw.h index 700c27ff28..dd3fb72ca1 100644 --- a/source/module_io/read_wf2rho_pw.h +++ b/source/module_io/read_wf2rho_pw.h @@ -2,7 +2,7 @@ #define READ_WF2RHO_PW_H #include "source_basis/module_pw/pw_basis_k.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include #include diff --git a/source/module_io/read_wfc_nao.h b/source/module_io/read_wfc_nao.h index cb9ae8a317..1b916263ae 100644 --- a/source/module_io/read_wfc_nao.h +++ b/source/module_io/read_wfc_nao.h @@ -3,7 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "module_psi/psi.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" // mohan add 2010-09-09 namespace ModuleIO diff --git a/source/module_io/read_wfc_pw.h b/source/module_io/read_wfc_pw.h index 2b8f30e365..7e70b28eae 100644 --- a/source/module_io/read_wfc_pw.h +++ b/source/module_io/read_wfc_pw.h @@ -2,7 +2,7 @@ #define READ_WFC_PW_H #include "source_basis/module_pw/pw_basis_k.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include diff --git a/source/module_io/td_current_io.cpp b/source/module_io/td_current_io.cpp index 6af28f80b9..56a281bee8 100644 --- a/source/module_io/td_current_io.cpp +++ b/source/module_io/td_current_io.cpp @@ -7,8 +7,8 @@ #include "source_base/timer.h" #include "source_base/tool_threading.h" #include "source_base/vector3.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" -#include "module_elecstate/module_pot/H_TDDFT_pw.h" +#include "source_estate/module_dm/cal_dm_psi.h" +#include "source_estate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/module_tddft/td_current.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" diff --git a/source/module_io/td_current_io.h b/source/module_io/td_current_io.h index 9c9555788b..d8bc497467 100644 --- a/source/module_io/td_current_io.h +++ b/source/module_io/td_current_io.h @@ -2,8 +2,8 @@ #define TD_CURRENT_IO_H #include "source_basis/module_nao/two_center_bundle.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_psi/psi.h" namespace ModuleIO diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index aedbedaa3b..7580e71a46 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -172,7 +172,7 @@ add_test(NAME MODULE_IO_read_wfc_pw_test_parallel AddTest( TARGET MODULE_IO_read_wf2rho_pw_test LIBS parameter base ${math_libs} device planewave psi - SOURCES read_wf2rho_pw_test.cpp ../read_wfc_pw.cpp ../read_wf2rho_pw.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_elecstate/module_charge/charge_mpi.cpp ../filename.cpp ../write_wfc_pw.cpp + SOURCES read_wf2rho_pw_test.cpp ../read_wfc_pw.cpp ../read_wf2rho_pw.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_estate/module_charge/charge_mpi.cpp ../filename.cpp ../write_wfc_pw.cpp ) add_test(NAME MODULE_IO_read_wf2rho_pw_parallel diff --git a/source/module_io/test/bessel_basis_test.cpp b/source/module_io/test/bessel_basis_test.cpp index 2dea789399..105d26d74a 100644 --- a/source/module_io/test/bessel_basis_test.cpp +++ b/source/module_io/test/bessel_basis_test.cpp @@ -14,7 +14,7 @@ #include "../bessel_basis.h" #include "../../source_cell/unitcell.h" -#include "../../module_elecstate/magnetism.h" +#include "../../source_estate/magnetism.h" #ifdef __LCAO #include "../../source_cell/setup_nonlocal.h" diff --git a/source/module_io/test/for_testing_input_conv.h b/source/module_io/test/for_testing_input_conv.h index db63e71121..8724ccb9a5 100644 --- a/source/module_io/test/for_testing_input_conv.h +++ b/source/module_io/test/for_testing_input_conv.h @@ -4,12 +4,12 @@ #include "module_parameter/parameter.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_cell/unitcell.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/module_charge/charge_mixing.h" -#include "module_elecstate/occupy.h" -#include "module_elecstate/module_pot/H_TDDFT_pw.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/module_charge/charge_mixing.h" +#include "source_estate/occupy.h" +#include "source_estate/module_pot/H_TDDFT_pw.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" diff --git a/source/module_io/test/for_testing_klist.h b/source/module_io/test/for_testing_klist.h index 0cf166afdc..a8e6ee67e6 100644 --- a/source/module_io/test/for_testing_klist.h +++ b/source/module_io/test/for_testing_klist.h @@ -10,7 +10,7 @@ #include "source_cell/pseudo.h" #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" -#include "module_elecstate/magnetism.h" +#include "source_estate/magnetism.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/module_io/test/read_wf2rho_pw_test.cpp b/source/module_io/test/read_wf2rho_pw_test.cpp index fd61026d85..b71245c65e 100644 --- a/source/module_io/test/read_wf2rho_pw_test.cpp +++ b/source/module_io/test/read_wf2rho_pw_test.cpp @@ -6,8 +6,8 @@ #define private public #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "module_elecstate/module_charge/charge.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/module_charge/charge.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/read_wf2rho_pw.h" diff --git a/source/module_io/test/write_orb_info_test.cpp b/source/module_io/test/write_orb_info_test.cpp index 1de493aa3a..dbf0d6449e 100644 --- a/source/module_io/test/write_orb_info_test.cpp +++ b/source/module_io/test/write_orb_info_test.cpp @@ -6,7 +6,7 @@ #include "module_io/write_orb_info.h" #include "source_cell/unitcell.h" #include "prepare_unitcell.h" -#include "module_elecstate/read_pseudo.h" +#include "source_estate/read_pseudo.h" #ifdef __LCAO InfoNonlocal::InfoNonlocal(){} diff --git a/source/module_io/write_dipole.cpp b/source/module_io/write_dipole.cpp index 9b62038fb0..99b0b6e3f1 100644 --- a/source/module_io/write_dipole.cpp +++ b/source/module_io/write_dipole.cpp @@ -1,5 +1,5 @@ #include "source_base/parallel_reduce.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/dipole_io.h" diff --git a/source/module_io/write_dos_lcao.h b/source/module_io/write_dos_lcao.h index dee363b95e..6315887d66 100644 --- a/source/module_io/write_dos_lcao.h +++ b/source/module_io/write_dos_lcao.h @@ -6,7 +6,7 @@ #include "module_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals -#include "module_elecstate/fp_energy.h" // use elecstate::efermi +#include "source_estate/fp_energy.h" // use elecstate::efermi namespace ModuleIO diff --git a/source/module_io/write_dos_pw.h b/source/module_io/write_dos_pw.h index 2bb5d4ab73..f6ebb398cd 100644 --- a/source/module_io/write_dos_pw.h +++ b/source/module_io/write_dos_pw.h @@ -4,7 +4,7 @@ #include "source_base/matrix.h" #include "source_cell/unitcell.h" #include "source_cell/klist.h" -#include "module_elecstate/fp_energy.h" +#include "source_estate/fp_energy.h" namespace ModuleIO { diff --git a/source/module_io/write_elecstat_pot.cpp b/source/module_io/write_elecstat_pot.cpp index 59f000c943..0f3dd542da 100644 --- a/source/module_io/write_elecstat_pot.cpp +++ b/source/module_io/write_elecstat_pot.cpp @@ -1,8 +1,8 @@ #include "source_base/element_name.h" #include "source_base/timer.h" #include "module_parameter/parameter.h" -#include "module_elecstate/module_pot/H_Hartree_pw.h" -#include "module_elecstate/module_pot/efield.h" +#include "source_estate/module_pot/H_Hartree_pw.h" +#include "source_estate/module_pot/efield.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/cube_io.h" #include "module_io/output_log.h" diff --git a/source/module_io/write_elecstat_pot.h b/source/module_io/write_elecstat_pot.h index 750ca86992..f7ef827871 100644 --- a/source/module_io/write_elecstat_pot.h +++ b/source/module_io/write_elecstat_pot.h @@ -2,7 +2,7 @@ #define POTENTIAL_IO_H #include "source_basis/module_pw/pw_basis.h" #include "source_cell/unitcell.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_general/module_surchem/surchem.h" #include diff --git a/source/module_io/write_elf.h b/source/module_io/write_elf.h index c59009639f..6cc71434f6 100644 --- a/source/module_io/write_elf.h +++ b/source/module_io/write_elf.h @@ -3,7 +3,7 @@ #include #include "source_cell/unitcell.h" #include "source_basis/module_pw/pw_basis.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" namespace ModuleIO { diff --git a/source/module_io/write_libxc_r.cpp b/source/module_io/write_libxc_r.cpp index 6dc3f53147..94d0194c50 100644 --- a/source/module_io/write_libxc_r.cpp +++ b/source/module_io/write_libxc_r.cpp @@ -8,7 +8,7 @@ #include "write_libxc_r.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_general/module_xc/xc_functional_libxc.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "source_basis/module_pw/pw_basis_big.h" #include "source_basis/module_pw/pw_basis.h" #include "module_io/cube_io.h" diff --git a/source/module_io/write_mlkedf_descriptors.cpp b/source/module_io/write_mlkedf_descriptors.cpp index 1dbeadf217..b758f7a047 100644 --- a/source/module_io/write_mlkedf_descriptors.cpp +++ b/source/module_io/write_mlkedf_descriptors.cpp @@ -3,7 +3,7 @@ #include "write_mlkedf_descriptors.h" #include "npy.hpp" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/module_charge/symmetry_rho.h" namespace ModuleIO { diff --git a/source/module_io/write_mlkedf_descriptors.h b/source/module_io/write_mlkedf_descriptors.h index 51a91b632d..56f6ae7d64 100644 --- a/source/module_io/write_mlkedf_descriptors.h +++ b/source/module_io/write_mlkedf_descriptors.h @@ -4,7 +4,7 @@ #ifdef __MLALGO #include "module_io/cal_mlkedf_descriptors.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" namespace ModuleIO { diff --git a/source/module_io/write_proj_band_lcao.h b/source/module_io/write_proj_band_lcao.h index 5e711e5ba3..ecedfbe638 100644 --- a/source/module_io/write_proj_band_lcao.h +++ b/source/module_io/write_proj_band_lcao.h @@ -4,7 +4,7 @@ #include "source_cell/klist.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_psi/psi.h" #include "module_hamilt_general/hamilt.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/module_io/write_vxc_lip.hpp b/source/module_io/write_vxc_lip.hpp index 3d864ab69a..a2e6cabaf6 100644 --- a/source/module_io/write_vxc_lip.hpp +++ b/source/module_io/write_vxc_lip.hpp @@ -7,7 +7,7 @@ #include "module_psi/psi.h" #include "source_cell/unitcell.h" #include "source_cell/klist.h" -#include "module_elecstate/module_pot/potential_new.h" +#include "source_estate/module_pot/potential_new.h" #include "module_io/write_HS.h" #include "module_io/filename.h" // use filename_output function #include diff --git a/source/module_lr/dm_trans/dmr_complex.cpp b/source/module_lr/dm_trans/dmr_complex.cpp index c3331c391e..88170ae201 100644 --- a/source/module_lr/dm_trans/dmr_complex.cpp +++ b/source/module_lr/dm_trans/dmr_complex.cpp @@ -1,4 +1,4 @@ -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "source_base/timer.h" #include "module_parameter/parameter.h" #include "source_base/libm/libm.h" diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h index dc2e7b2784..56cd6573a2 100644 --- a/source/module_lr/esolver_lrtd_lcao.h +++ b/source/module_lr/esolver_lrtd_lcao.h @@ -3,9 +3,9 @@ #include "module_parameter/input_parameter.h" #include "source_cell/unitcell.h" #include "module_hamilt_general/hamilt.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_general/hamilt.h" -#include "module_elecstate/elecstate_lcao.h" +#include "source_estate/elecstate_lcao.h" #include //future tensor #include @@ -14,7 +14,7 @@ #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_lr/potentials/pot_hxc_lrtd.h" #include "module_lr/hamilt_casida.h" #ifdef __EXX diff --git a/source/module_lr/hamilt_casida.h b/source/module_lr/hamilt_casida.h index 14a3d2aa06..90b8002678 100644 --- a/source/module_lr/hamilt_casida.h +++ b/source/module_lr/hamilt_casida.h @@ -1,7 +1,7 @@ #pragma once #include #include "module_hamilt_general/hamilt.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_lr/operator_casida/operator_lr_diag.h" #include "module_lr/operator_casida/operator_lr_hxc.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/module_lr/hamilt_ulr.hpp b/source/module_lr/hamilt_ulr.hpp index 40e09b50f0..9145115d8d 100644 --- a/source/module_lr/hamilt_ulr.hpp +++ b/source/module_lr/hamilt_ulr.hpp @@ -1,6 +1,6 @@ #pragma once #include "module_hamilt_general/hamilt.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_lr/operator_casida/operator_lr_diag.h" #include "module_lr/operator_casida/operator_lr_hxc.h" #include "module_lr/utils/lr_util_print.h" diff --git a/source/module_lr/lr_spectrum.h b/source/module_lr/lr_spectrum.h index 82d8b51025..41e079414e 100644 --- a/source/module_lr/lr_spectrum.h +++ b/source/module_lr/lr_spectrum.h @@ -2,7 +2,7 @@ #include "source_cell/klist.h" #include "module_lr/utils/gint_template.h" #include "module_psi/psi.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_lr/utils/lr_util.h" #include "source_basis/module_nao/two_center_bundle.h" #include "module_hamilt_lcao/module_tddft/td_current.h" diff --git a/source/module_lr/operator_casida/operator_lr_exx.h b/source/module_lr/operator_casida/operator_lr_exx.h index c02604ee86..2790917174 100644 --- a/source/module_lr/operator_casida/operator_lr_exx.h +++ b/source/module_lr/operator_casida/operator_lr_exx.h @@ -1,7 +1,7 @@ #ifdef __EXX #pragma once #include "module_hamilt_general/operator.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_ri/Exx_LRI.h" #include "module_lr/utils/lr_util.h" namespace LR diff --git a/source/module_lr/operator_casida/operator_lr_hxc.h b/source/module_lr/operator_casida/operator_lr_hxc.h index 090c0106d2..e75a266608 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.h +++ b/source/module_lr/operator_casida/operator_lr_hxc.h @@ -3,7 +3,7 @@ #include "module_hamilt_general/operator.h" #include "module_lr/utils/gint_template.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_lr/potentials/pot_hxc_lrtd.h" #include "module_lr/utils/lr_util.h" #include "module_lr/utils/lr_util_hcontainer.h" diff --git a/source/module_lr/potentials/pot_hxc_lrtd.cpp b/source/module_lr/potentials/pot_hxc_lrtd.cpp index bdf08b852e..288ed278ec 100644 --- a/source/module_lr/potentials/pot_hxc_lrtd.cpp +++ b/source/module_lr/potentials/pot_hxc_lrtd.cpp @@ -1,6 +1,6 @@ #include "pot_hxc_lrtd.h" #include "module_parameter/parameter.h" -#include "module_elecstate/module_pot/H_Hartree_pw.h" +#include "source_estate/module_pot/H_Hartree_pw.h" #include "source_base/timer.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include diff --git a/source/module_lr/potentials/pot_hxc_lrtd.h b/source/module_lr/potentials/pot_hxc_lrtd.h index f2685a6569..1f3b30fe06 100644 --- a/source/module_lr/potentials/pot_hxc_lrtd.h +++ b/source/module_lr/potentials/pot_hxc_lrtd.h @@ -1,5 +1,5 @@ #pragma once -#include "module_elecstate/module_pot/H_Hartree_pw.h" +#include "source_estate/module_pot/H_Hartree_pw.h" #include "xc_kernel.h" #include #include diff --git a/source/module_lr/potentials/xc_kernel.h b/source/module_lr/potentials/xc_kernel.h index d158044539..354d22816a 100644 --- a/source/module_lr/potentials/xc_kernel.h +++ b/source/module_lr/potentials/xc_kernel.h @@ -2,7 +2,7 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #define CREF(x) const std::vector& x = x##_; #define CREF3(x) const std::vector>& x = x##_; namespace LR diff --git a/source/module_lr/utils/lr_util_hcontainer.h b/source/module_lr/utils/lr_util_hcontainer.h index c98b031de7..d6a727d608 100644 --- a/source/module_lr/utils/lr_util_hcontainer.h +++ b/source/module_lr/utils/lr_util_hcontainer.h @@ -1,5 +1,5 @@ #pragma once -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include #include "source_base/parallel_reduce.h" namespace LR_Util diff --git a/source/module_md/test/CMakeLists.txt b/source/module_md/test/CMakeLists.txt index 7ed091506c..2a8808efde 100644 --- a/source/module_md/test/CMakeLists.txt +++ b/source/module_md/test/CMakeLists.txt @@ -52,10 +52,10 @@ list(APPEND depend_files ../../source_base/parallel_reduce.cpp ../../source_base/parallel_global.cpp ../../source_base/parallel_comm.cpp - ../../module_elecstate/read_pseudo.cpp - ../../module_elecstate/cal_wfc.cpp - ../../module_elecstate/cal_nelec_nband.cpp - ../../module_elecstate/read_orb.cpp + ../../source_estate/read_pseudo.cpp + ../../source_estate/cal_wfc.cpp + ../../source_estate/cal_nelec_nband.cpp + ../../source_estate/read_orb.cpp ) AddTest( diff --git a/source/module_rdmft/rdmft_pot.cpp b/source/module_rdmft/rdmft_pot.cpp index 5ded972395..5d09d9f822 100644 --- a/source/module_rdmft/rdmft_pot.cpp +++ b/source/module_rdmft/rdmft_pot.cpp @@ -6,7 +6,7 @@ #include "rdmft.h" #include "module_rdmft/rdmft_tools.h" #include "module_psi/psi.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/cal_dm_psi.h" #ifdef __EXX #include "module_ri/RI_2D_Comm.h" diff --git a/source/module_rdmft/rdmft_tools.cpp b/source/module_rdmft/rdmft_tools.cpp index d9fa7cf2e0..d24389e0ae 100644 --- a/source/module_rdmft/rdmft_tools.cpp +++ b/source/module_rdmft/rdmft_tools.cpp @@ -8,9 +8,9 @@ #include "source_base/tool_title.h" #include "source_base/timer.h" #include "module_hamilt_general/module_xc/xc_functional.h" -#include "module_elecstate/module_pot/H_Hartree_pw.h" -#include "module_elecstate/module_pot/pot_local.h" -#include "module_elecstate/module_pot/pot_xc.h" +#include "source_estate/module_pot/H_Hartree_pw.h" +#include "source_estate/module_pot/pot_local.h" +#include "source_estate/module_pot/pot_xc.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include diff --git a/source/module_rdmft/rdmft_tools.h b/source/module_rdmft/rdmft_tools.h index bed7ab9b4d..d808c3f114 100644 --- a/source/module_rdmft/rdmft_tools.h +++ b/source/module_rdmft/rdmft_tools.h @@ -11,15 +11,15 @@ #include "source_cell/unitcell.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_elecstate/module_pot/potential_new.h" +#include "source_estate/module_pot/potential_new.h" #include "source_base/blas_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/parallel_2d.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_base/parallel_reduce.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp" diff --git a/source/module_rdmft/update_state_rdmft.cpp b/source/module_rdmft/update_state_rdmft.cpp index 2a22b18864..0cdffed794 100644 --- a/source/module_rdmft/update_state_rdmft.cpp +++ b/source/module_rdmft/update_state_rdmft.cpp @@ -5,9 +5,9 @@ #include "rdmft.h" #include "module_rdmft/rdmft_tools.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" -#include "module_elecstate/module_dm/density_matrix.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/density_matrix.h" +#include "source_estate/module_charge/symmetry_rho.h" namespace rdmft diff --git a/source/module_ri/Exx_LRI_interface.hpp b/source/module_ri/Exx_LRI_interface.hpp index 2d04ec5139..214c33d948 100644 --- a/source/module_ri/Exx_LRI_interface.hpp +++ b/source/module_ri/Exx_LRI_interface.hpp @@ -12,7 +12,7 @@ #include "module_io/csr_reader.h" #include "module_io/write_HS_sparse.h" -#include "module_elecstate/elecstate_lcao.h" +#include "source_estate/elecstate_lcao.h" #include #include diff --git a/source/module_ri/exx_lip.hpp b/source/module_ri/exx_lip.hpp index 3b97c0e724..05b6000146 100644 --- a/source/module_ri/exx_lip.hpp +++ b/source/module_ri/exx_lip.hpp @@ -17,7 +17,7 @@ #include "source_base/lapack_connector.h" #include "source_base/parallel_global.h" #include "module_parameter/parameter.h" -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/module_symmetry/symmetry.h" #include "module_psi/psi_init.h" diff --git a/source/source_cell/cal_atoms_info.h b/source/source_cell/cal_atoms_info.h index 2baf5391ce..07dc9f99b9 100644 --- a/source/source_cell/cal_atoms_info.h +++ b/source/source_cell/cal_atoms_info.h @@ -1,7 +1,7 @@ #ifndef CAL_ATOMS_INFO_H #define CAL_ATOMS_INFO_H #include "module_parameter/parameter.h" -#include "module_elecstate/cal_nelec_nband.h" +#include "source_estate/cal_nelec_nband.h" class CalAtomsInfo { public: diff --git a/source/source_cell/read_atoms.cpp b/source/source_cell/read_atoms.cpp index 2727a4a926..2ac924ecbc 100644 --- a/source/source_cell/read_atoms.cpp +++ b/source/source_cell/read_atoms.cpp @@ -7,7 +7,7 @@ #include "module_parameter/parameter.h" #include "source_cell/print_cell.h" #include "source_cell/read_stru.h" -#include "module_elecstate/read_orb.h" +#include "source_estate/read_orb.h" #include "source_base/timer.h" #include "source_base/constants.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/source_cell/test/CMakeLists.txt b/source/source_cell/test/CMakeLists.txt index d0a207aaa9..9d4b68a7c8 100644 --- a/source/source_cell/test/CMakeLists.txt +++ b/source/source_cell/test/CMakeLists.txt @@ -29,10 +29,10 @@ list(APPEND cell_simple_srcs ../read_pp_vwr.cpp ../read_pp_blps.cpp ../check_atomic_stru.cpp - ../../module_elecstate/read_pseudo.cpp - ../../module_elecstate/cal_wfc.cpp - ../../module_elecstate/cal_nelec_nband.cpp - ../../module_elecstate/read_orb.cpp + ../../source_estate/read_pseudo.cpp + ../../source_estate/cal_wfc.cpp + ../../source_estate/cal_nelec_nband.cpp + ../../source_estate/read_orb.cpp ) add_library(cell_info OBJECT ${cell_simple_srcs}) @@ -109,7 +109,7 @@ add_test(NAME MODULE_CELL_parallel_kpoints_test AddTest( TARGET MODULE_CELL_unitcell_test LIBS parameter ${math_libs} base device cell_info symmetry - SOURCES unitcell_test.cpp ../../module_io/output.cpp ../../module_elecstate/cal_ux.cpp + SOURCES unitcell_test.cpp ../../module_io/output.cpp ../../source_estate/cal_ux.cpp ) diff --git a/source/source_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp index c19a187124..5d937217dc 100644 --- a/source/source_cell/test/klist_test.cpp +++ b/source/source_cell/test/klist_test.cpp @@ -11,7 +11,7 @@ #include "source_cell/pseudo.h" #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" -#include "module_elecstate/magnetism.h" +#include "source_estate/magnetism.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp index 183ef95bc6..f48e3796fe 100644 --- a/source/source_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -18,7 +18,7 @@ #include "source_cell/pseudo.h" #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" -#include "module_elecstate/magnetism.h" +#include "source_estate/magnetism.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/source_cell/test/unitcell_test.cpp b/source/source_cell/test/unitcell_test.cpp index 24f1ca8bf4..eeb54cc0b4 100644 --- a/source/source_cell/test/unitcell_test.cpp +++ b/source/source_cell/test/unitcell_test.cpp @@ -3,9 +3,9 @@ #define private public #include "module_parameter/parameter.h" #undef private -#include "module_elecstate/cal_ux.h" -#include "module_elecstate/read_orb.h" -#include "module_elecstate/read_pseudo.h" +#include "source_estate/cal_ux.h" +#include "source_estate/read_orb.h" +#include "source_estate/read_pseudo.h" #include "source_cell/read_stru.h" #include "source_cell/print_cell.h" #include "memory" diff --git a/source/source_cell/test/unitcell_test_para.cpp b/source/source_cell/test/unitcell_test_para.cpp index 00944007a8..d7027a2fac 100644 --- a/source/source_cell/test/unitcell_test_para.cpp +++ b/source/source_cell/test/unitcell_test_para.cpp @@ -7,7 +7,7 @@ #include "source_base/global_variable.h" #include "source_base/mathzone.h" #include "source_cell/unitcell.h" -#include "module_elecstate/read_pseudo.h" +#include "source_estate/read_pseudo.h" #include #include #ifdef __MPI diff --git a/source/source_cell/test/unitcell_test_readpp.cpp b/source/source_cell/test/unitcell_test_readpp.cpp index b9a9c2d281..4c876b4c78 100644 --- a/source/source_cell/test/unitcell_test_readpp.cpp +++ b/source/source_cell/test/unitcell_test_readpp.cpp @@ -8,7 +8,7 @@ #include "source_base/mathzone.h" #include "source_cell/check_atomic_stru.h" #include "source_cell/unitcell.h" -#include "module_elecstate/read_pseudo.h" +#include "source_estate/read_pseudo.h" #include #include #include "string.h" diff --git a/source/source_cell/test_pw/CMakeLists.txt b/source/source_cell/test_pw/CMakeLists.txt index 38ca1d665f..8ff881f204 100644 --- a/source/source_cell/test_pw/CMakeLists.txt +++ b/source/source_cell/test_pw/CMakeLists.txt @@ -14,9 +14,9 @@ AddTest( ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_stru.cpp ../read_atom_species.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp - ../../module_elecstate/read_pseudo.cpp ../../module_elecstate/cal_nelec_nband.cpp - ../../module_elecstate/read_orb.cpp ../../source_cell/print_cell.cpp - ../../module_elecstate/cal_wfc.cpp + ../../source_estate/read_pseudo.cpp ../../source_estate/cal_nelec_nband.cpp + ../../source_estate/read_orb.cpp ../../source_cell/print_cell.cpp + ../../source_estate/cal_wfc.cpp ) find_program(BASH bash) diff --git a/source/source_cell/unitcell.h b/source/source_cell/unitcell.h index ac339c5757..c68788ce41 100644 --- a/source/source_cell/unitcell.h +++ b/source/source_cell/unitcell.h @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_elecstate/magnetism.h" +#include "source_estate/magnetism.h" #include "module_io/output.h" #include "module_symmetry/symmetry.h" diff --git a/source/source_esolver/esolver_dm2rho.cpp b/source/source_esolver/esolver_dm2rho.cpp index 133ec5f777..904b7f3c7a 100644 --- a/source/source_esolver/esolver_dm2rho.cpp +++ b/source/source_esolver/esolver_dm2rho.cpp @@ -2,8 +2,8 @@ #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/read_pseudo.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/read_pseudo.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index cf4cff7dd0..d525b475c9 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -1,9 +1,9 @@ #include "esolver_fp.h" #include "source_base/global_variable.h" -#include "module_elecstate/cal_ux.h" -#include "module_elecstate/module_charge/symmetry_rho.h" -#include "module_elecstate/read_pseudo.h" +#include "source_estate/cal_ux.h" +#include "source_estate/module_charge/symmetry_rho.h" +#include "source_estate/read_pseudo.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_vdw/vdw.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index 928fe1cf9d..958ef76545 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -14,10 +14,10 @@ #include "source_cell/module_symmetry/symmetry.h" //! electronic states -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" //! charge extrapolation -#include "module_elecstate/module_charge/charge_extra.h" +#include "source_estate/module_charge/charge_extra.h" //! solvation model #include "module_hamilt_general/module_surchem/surchem.h" diff --git a/source/source_esolver/esolver_gets.cpp b/source/source_esolver/esolver_gets.cpp index c6c2677ccc..0f0432cca2 100644 --- a/source/source_esolver/esolver_gets.cpp +++ b/source/source_esolver/esolver_gets.cpp @@ -2,8 +2,8 @@ #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/read_pseudo.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/read_pseudo.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index 2efe9ae727..f563487613 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -10,7 +10,7 @@ #include "module_hamilt_lcao/module_dftu/dftu.h" #include "source_cell/cal_atoms_info.h" -#include "module_elecstate/elecstate_print.h" +#include "source_estate/elecstate_print.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "source_hsolver/hsolver.h" #include "module_io/cube_io.h" diff --git a/source/source_esolver/esolver_ks.h b/source/source_esolver/esolver_ks.h index da6a5c3514..da0334fe9c 100644 --- a/source/source_esolver/esolver_ks.h +++ b/source/source_esolver/esolver_ks.h @@ -11,7 +11,7 @@ // for k-points in Brillouin zone #include "source_cell/klist.h" // for charge mixing -#include "module_elecstate/module_charge/charge_mixing.h" +#include "source_estate/module_charge/charge_mixing.h" // for electronic wave functions #include "module_psi/psi.h" // for Hamiltonian diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 36c2a61efd..c5506da1f3 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -5,9 +5,9 @@ #include "source_base/formatter.h" #include "source_base/global_variable.h" #include "source_base/tool_title.h" -#include "module_elecstate/elecstate_tools.h" +#include "source_estate/elecstate_tools.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/cal_dm_psi.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_io/berryphase.h" @@ -36,9 +36,9 @@ #include "source_base/global_function.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_elecstate/cal_ux.h" -#include "module_elecstate/module_charge/symmetry_rho.h" -#include "module_elecstate/occupy.h" +#include "source_estate/cal_ux.h" +#include "source_estate/module_charge/symmetry_rho.h" +#include "source_estate/occupy.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" // need DeePKS_init #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" @@ -54,7 +54,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" //-----HSolver ElecState Hamilt-------- -#include "module_elecstate/elecstate_lcao.h" +#include "source_estate/elecstate_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index b6d6d260d6..5476cfeddc 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -5,26 +5,26 @@ #include "module_io/td_current_io.h" #include "module_io/write_HS.h" #include "module_io/write_HS_R.h" -#include "module_elecstate/elecstate_tools.h" +#include "source_estate/elecstate_tools.h" //--------------temporary---------------------------- #include "source_base/blas_connector.h" #include "source_base/global_function.h" #include "source_base/lapack_connector.h" #include "source_base/scalapack_connector.h" -#include "module_elecstate/module_charge/symmetry_rho.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" -#include "module_elecstate/module_dm/cal_edm_tddft.h" -#include "module_elecstate/module_dm/density_matrix.h" -#include "module_elecstate/occupy.h" +#include "source_estate/module_charge/symmetry_rho.h" +#include "source_estate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/cal_edm_tddft.h" +#include "source_estate/module_dm/density_matrix.h" +#include "source_estate/occupy.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" //-----HSolver ElecState Hamilt-------- -#include "module_elecstate/cal_ux.h" -#include "module_elecstate/elecstate_lcao.h" +#include "source_estate/cal_ux.h" +#include "source_estate/elecstate_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" #include "module_parameter/parameter.h" diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 6fcd503e01..d8906eda65 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -7,8 +7,8 @@ #include //--------------temporary---------------------------- -#include "module_elecstate/module_charge/symmetry_rho.h" -#include "module_elecstate/occupy.h" +#include "source_estate/module_charge/symmetry_rho.h" +#include "source_estate/occupy.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" @@ -18,7 +18,7 @@ #include "module_hamilt_pw/hamilt_pwdft/stress_pw.h" //--------------------------------------------------- #include "source_base/memory.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "source_hsolver/diago_iter_assist.h" diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index 366f92b15d..bf6a1bf8bf 100644 --- a/source/source_esolver/esolver_ks_pw.cpp +++ b/source/source_esolver/esolver_ks_pw.cpp @@ -4,11 +4,11 @@ #include "source_base/global_variable.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/memory.h" -#include "module_elecstate/cal_ux.h" -#include "module_elecstate/elecstate_pw.h" -#include "module_elecstate/elecstate_pw_sdft.h" -#include "module_elecstate/elecstate_tools.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/cal_ux.h" +#include "source_estate/elecstate_pw.h" +#include "source_estate/elecstate_pw_sdft.h" +#include "source_estate/elecstate_tools.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_vdw/vdw.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index 42791b387f..441e3bab9c 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -6,11 +6,11 @@ #include "module_io/write_elecstat_pot.h" //-----------temporary------------------------- #include "source_base/global_function.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" -#include "module_elecstate/cal_ux.h" +#include "source_estate/cal_ux.h" //-----force------------------- #include "module_hamilt_pw/hamilt_pwdft/forces.h" //-----stress------------------ diff --git a/source/source_esolver/esolver_of.h b/source/source_esolver/esolver_of.h index 301253041c..87c604f8d3 100644 --- a/source/source_esolver/esolver_of.h +++ b/source/source_esolver/esolver_of.h @@ -4,7 +4,7 @@ #include "esolver_fp.h" #include "source_base/opt_DCsrch.h" #include "source_base/opt_TN.hpp" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_ofdft/kedf_lkt.h" #include "module_hamilt_pw/hamilt_ofdft/kedf_tf.h" #include "module_hamilt_pw/hamilt_ofdft/kedf_vw.h" diff --git a/source/source_esolver/esolver_of_tool.cpp b/source/source_esolver/esolver_of_tool.cpp index 37ff15fbfa..96fbcdeba5 100644 --- a/source/source_esolver/esolver_of_tool.cpp +++ b/source/source_esolver/esolver_of_tool.cpp @@ -1,11 +1,11 @@ #include "esolver_of.h" #include "source_base/formatter.h" #include "source_base/memory.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" -#include "module_elecstate/cal_ux.h" +#include "source_estate/cal_ux.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_sdft_pw.cpp b/source/source_esolver/esolver_sdft_pw.cpp index 6775f4b8b3..900928c3a4 100644 --- a/source/source_esolver/esolver_sdft_pw.cpp +++ b/source/source_esolver/esolver_sdft_pw.cpp @@ -2,7 +2,7 @@ #include "source_base/global_variable.h" #include "source_base/memory.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_pw/hamilt_stodft/sto_dos.h" #include "module_hamilt_pw/hamilt_stodft/sto_elecond.h" #include "module_hamilt_pw/hamilt_stodft/sto_forces.h" diff --git a/source/source_esolver/lcao_before_scf.cpp b/source/source_esolver/lcao_before_scf.cpp index 418c09ce41..96590b47fa 100644 --- a/source/source_esolver/lcao_before_scf.cpp +++ b/source/source_esolver/lcao_before_scf.cpp @@ -1,4 +1,4 @@ -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "source_esolver/esolver_ks_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/module_dftu/dftu.h" @@ -15,13 +15,13 @@ #include "module_io/to_wannier90_lcao_in_pw.h" #include "module_io/write_HS_R.h" #include "module_parameter/parameter.h" -#include "module_elecstate/elecstate_tools.h" +#include "source_estate/elecstate_tools.h" #ifdef __MLALGO #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #endif #include "source_base/formatter.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/module_dm/cal_dm_psi.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index bd30d3748d..eed91cd2fb 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -1,5 +1,5 @@ -#include "module_elecstate/cal_ux.h" -#include "module_elecstate/module_charge/symmetry_rho.h" +#include "source_estate/cal_ux.h" +#include "source_estate/module_charge/symmetry_rho.h" #include "source_esolver/esolver_ks_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/module_dftu/dftu.h" @@ -19,8 +19,8 @@ #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #endif #include "source_base/formatter.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/module_dm/cal_dm_psi.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" diff --git a/source/source_esolver/pw_others.cpp b/source/source_esolver/pw_others.cpp index e9bda0e8eb..9f5cd667a0 100644 --- a/source/source_esolver/pw_others.cpp +++ b/source/source_esolver/pw_others.cpp @@ -8,8 +8,8 @@ #include //--------------temporary---------------------------- -#include "module_elecstate/module_charge/symmetry_rho.h" -#include "module_elecstate/occupy.h" +#include "source_estate/module_charge/symmetry_rho.h" +#include "source_estate/occupy.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" @@ -20,7 +20,7 @@ //--------------------------------------------------- #include "source_base/memory.h" #include "source_base/module_device/device.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" #include "module_hamilt_general/module_vdw/vdw.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "source_hsolver/diago_iter_assist.h" diff --git a/source/module_elecstate/CMakeLists.txt b/source/source_estate/CMakeLists.txt similarity index 100% rename from source/module_elecstate/CMakeLists.txt rename to source/source_estate/CMakeLists.txt diff --git a/source/module_elecstate/cal_dm.h b/source/source_estate/cal_dm.h similarity index 100% rename from source/module_elecstate/cal_dm.h rename to source/source_estate/cal_dm.h diff --git a/source/module_elecstate/cal_nelec_nband.cpp b/source/source_estate/cal_nelec_nband.cpp similarity index 100% rename from source/module_elecstate/cal_nelec_nband.cpp rename to source/source_estate/cal_nelec_nband.cpp diff --git a/source/module_elecstate/cal_nelec_nband.h b/source/source_estate/cal_nelec_nband.h similarity index 100% rename from source/module_elecstate/cal_nelec_nband.h rename to source/source_estate/cal_nelec_nband.h diff --git a/source/module_elecstate/cal_ux.cpp b/source/source_estate/cal_ux.cpp similarity index 100% rename from source/module_elecstate/cal_ux.cpp rename to source/source_estate/cal_ux.cpp diff --git a/source/module_elecstate/cal_ux.h b/source/source_estate/cal_ux.h similarity index 100% rename from source/module_elecstate/cal_ux.h rename to source/source_estate/cal_ux.h diff --git a/source/module_elecstate/cal_wfc.cpp b/source/source_estate/cal_wfc.cpp similarity index 100% rename from source/module_elecstate/cal_wfc.cpp rename to source/source_estate/cal_wfc.cpp diff --git a/source/module_elecstate/elecstate.cpp b/source/source_estate/elecstate.cpp similarity index 100% rename from source/module_elecstate/elecstate.cpp rename to source/source_estate/elecstate.cpp diff --git a/source/module_elecstate/elecstate.h b/source/source_estate/elecstate.h similarity index 99% rename from source/module_elecstate/elecstate.h rename to source/source_estate/elecstate.h index e6de487678..a317dfe341 100644 --- a/source/module_elecstate/elecstate.h +++ b/source/source_estate/elecstate.h @@ -3,7 +3,7 @@ #include "fp_energy.h" #include "source_cell/klist.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_parameter/parameter.h" #include "module_psi/psi.h" #include "module_pot/potential_new.h" diff --git a/source/module_elecstate/elecstate_energy.cpp b/source/source_estate/elecstate_energy.cpp similarity index 100% rename from source/module_elecstate/elecstate_energy.cpp rename to source/source_estate/elecstate_energy.cpp diff --git a/source/module_elecstate/elecstate_energy_terms.cpp b/source/source_estate/elecstate_energy_terms.cpp similarity index 88% rename from source/module_elecstate/elecstate_energy_terms.cpp rename to source/source_estate/elecstate_energy_terms.cpp index ee8ac0170a..ce75d18104 100644 --- a/source/module_elecstate/elecstate_energy_terms.cpp +++ b/source/source_estate/elecstate_energy_terms.cpp @@ -1,7 +1,7 @@ #include "elecstate.h" -#include "module_elecstate/module_pot/H_Hartree_pw.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/module_pot/H_Hartree_pw.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_dftu/dftu.h" diff --git a/source/module_elecstate/elecstate_exx.cpp b/source/source_estate/elecstate_exx.cpp similarity index 100% rename from source/module_elecstate/elecstate_exx.cpp rename to source/source_estate/elecstate_exx.cpp diff --git a/source/module_elecstate/elecstate_lcao.cpp b/source/source_estate/elecstate_lcao.cpp similarity index 99% rename from source/module_elecstate/elecstate_lcao.cpp rename to source/source_estate/elecstate_lcao.cpp index 8836775fac..cf2745de3c 100644 --- a/source/module_elecstate/elecstate_lcao.cpp +++ b/source/source_estate/elecstate_lcao.cpp @@ -2,7 +2,7 @@ #include "cal_dm.h" #include "source_base/timer.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/cal_dm_psi.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" diff --git a/source/module_elecstate/elecstate_lcao.h b/source/source_estate/elecstate_lcao.h similarity index 98% rename from source/module_elecstate/elecstate_lcao.h rename to source/source_estate/elecstate_lcao.h index 6d900265da..ef12feef03 100644 --- a/source/module_elecstate/elecstate_lcao.h +++ b/source/source_estate/elecstate_lcao.h @@ -2,7 +2,7 @@ #define ELECSTATE_LCAO_H #include "elecstate.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" diff --git a/source/module_elecstate/elecstate_lcao_cal_tau.cpp b/source/source_estate/elecstate_lcao_cal_tau.cpp similarity index 100% rename from source/module_elecstate/elecstate_lcao_cal_tau.cpp rename to source/source_estate/elecstate_lcao_cal_tau.cpp diff --git a/source/module_elecstate/elecstate_print.cpp b/source/source_estate/elecstate_print.cpp similarity index 98% rename from source/module_elecstate/elecstate_print.cpp rename to source/source_estate/elecstate_print.cpp index b0c3b54936..63b866250e 100644 --- a/source/module_elecstate/elecstate_print.cpp +++ b/source/source_estate/elecstate_print.cpp @@ -2,9 +2,9 @@ #include "source_base/formatter.h" #include "source_base/global_variable.h" #include "source_base/parallel_common.h" -#include "module_elecstate/module_pot/H_Hartree_pw.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/module_pot/H_Hartree_pw.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/elecstate_print.h b/source/source_estate/elecstate_print.h similarity index 93% rename from source/module_elecstate/elecstate_print.h rename to source/source_estate/elecstate_print.h index cf85136f66..8b54c4fb64 100644 --- a/source/module_elecstate/elecstate_print.h +++ b/source/source_estate/elecstate_print.h @@ -1,7 +1,7 @@ #ifndef ELECSATE_PRINT_H #define ELECSATE_PRINT_H -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" namespace elecstate { diff --git a/source/module_elecstate/elecstate_pw.cpp b/source/source_estate/elecstate_pw.cpp similarity index 100% rename from source/module_elecstate/elecstate_pw.cpp rename to source/source_estate/elecstate_pw.cpp diff --git a/source/module_elecstate/elecstate_pw.h b/source/source_estate/elecstate_pw.h similarity index 98% rename from source/module_elecstate/elecstate_pw.h rename to source/source_estate/elecstate_pw.h index eb9bb968da..903113c90c 100644 --- a/source/module_elecstate/elecstate_pw.h +++ b/source/source_estate/elecstate_pw.h @@ -5,7 +5,7 @@ #include "elecstate.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_elecstate/kernels/elecstate_op.h" +#include "source_estate/kernels/elecstate_op.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/module_elecstate/elecstate_pw_cal_tau.cpp b/source/source_estate/elecstate_pw_cal_tau.cpp similarity index 100% rename from source/module_elecstate/elecstate_pw_cal_tau.cpp rename to source/source_estate/elecstate_pw_cal_tau.cpp diff --git a/source/module_elecstate/elecstate_pw_sdft.cpp b/source/source_estate/elecstate_pw_sdft.cpp similarity index 100% rename from source/module_elecstate/elecstate_pw_sdft.cpp rename to source/source_estate/elecstate_pw_sdft.cpp diff --git a/source/module_elecstate/elecstate_pw_sdft.h b/source/source_estate/elecstate_pw_sdft.h similarity index 100% rename from source/module_elecstate/elecstate_pw_sdft.h rename to source/source_estate/elecstate_pw_sdft.h diff --git a/source/module_elecstate/elecstate_tools.cpp b/source/source_estate/elecstate_tools.cpp similarity index 100% rename from source/module_elecstate/elecstate_tools.cpp rename to source/source_estate/elecstate_tools.cpp diff --git a/source/module_elecstate/elecstate_tools.h b/source/source_estate/elecstate_tools.h similarity index 100% rename from source/module_elecstate/elecstate_tools.h rename to source/source_estate/elecstate_tools.h diff --git a/source/module_elecstate/fp_energy.cpp b/source/source_estate/fp_energy.cpp similarity index 100% rename from source/module_elecstate/fp_energy.cpp rename to source/source_estate/fp_energy.cpp diff --git a/source/module_elecstate/fp_energy.h b/source/source_estate/fp_energy.h similarity index 100% rename from source/module_elecstate/fp_energy.h rename to source/source_estate/fp_energy.h diff --git a/source/module_elecstate/kernels/cuda/elecstate_op.cu b/source/source_estate/kernels/cuda/elecstate_op.cu similarity index 98% rename from source/module_elecstate/kernels/cuda/elecstate_op.cu rename to source/source_estate/kernels/cuda/elecstate_op.cu index 59aa479b12..8b9753facc 100644 --- a/source/module_elecstate/kernels/cuda/elecstate_op.cu +++ b/source/source_estate/kernels/cuda/elecstate_op.cu @@ -1,4 +1,4 @@ -#include "module_elecstate/kernels/elecstate_op.h" +#include "source_estate/kernels/elecstate_op.h" #include #include diff --git a/source/module_elecstate/kernels/elecstate_op.cpp b/source/source_estate/kernels/elecstate_op.cpp similarity index 98% rename from source/module_elecstate/kernels/elecstate_op.cpp rename to source/source_estate/kernels/elecstate_op.cpp index a1a48134bd..0a1bd731da 100644 --- a/source/module_elecstate/kernels/elecstate_op.cpp +++ b/source/source_estate/kernels/elecstate_op.cpp @@ -1,4 +1,4 @@ -#include "module_elecstate/kernels/elecstate_op.h" +#include "source_estate/kernels/elecstate_op.h" namespace elecstate{ diff --git a/source/module_elecstate/kernels/elecstate_op.h b/source/source_estate/kernels/elecstate_op.h similarity index 94% rename from source/module_elecstate/kernels/elecstate_op.h rename to source/source_estate/kernels/elecstate_op.h index 69c8cd33ea..8ecfbced53 100644 --- a/source/module_elecstate/kernels/elecstate_op.h +++ b/source/source_estate/kernels/elecstate_op.h @@ -1,8 +1,8 @@ // TODO: This is a temperary location for these functions. // And will be moved to a global module(module base) later. #include "module_parameter/parameter.h" -#ifndef MODULE_ELECSTATE_ELECSTATE_MULTI_DEVICE_H -#define MODULE_ELECSTATE_ELECSTATE_MULTI_DEVICE_H +#ifndef source_estate_ELECSTATE_MULTI_DEVICE_H +#define source_estate_ELECSTATE_MULTI_DEVICE_H #include #include "module_psi/psi.h" @@ -76,4 +76,4 @@ struct elecstate_pw_op #endif } // namespace elecstate -#endif // MODULE_ELECSTATE_ELECSTATE_MULTI_DEVICE_H \ No newline at end of file +#endif // source_estate_ELECSTATE_MULTI_DEVICE_H \ No newline at end of file diff --git a/source/module_elecstate/kernels/rocm/elecstate_op.hip.cu b/source/source_estate/kernels/rocm/elecstate_op.hip.cu similarity index 98% rename from source/module_elecstate/kernels/rocm/elecstate_op.hip.cu rename to source/source_estate/kernels/rocm/elecstate_op.hip.cu index 80cb38100d..90fbe5b0cd 100644 --- a/source/module_elecstate/kernels/rocm/elecstate_op.hip.cu +++ b/source/source_estate/kernels/rocm/elecstate_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_elecstate/kernels/elecstate_op.h" +#include "source_estate/kernels/elecstate_op.h" #include #include diff --git a/source/module_elecstate/kernels/test/CMakeLists.txt b/source/source_estate/kernels/test/CMakeLists.txt similarity index 100% rename from source/module_elecstate/kernels/test/CMakeLists.txt rename to source/source_estate/kernels/test/CMakeLists.txt diff --git a/source/module_elecstate/kernels/test/elecstate_op_test.cpp b/source/source_estate/kernels/test/elecstate_op_test.cpp similarity index 99% rename from source/module_elecstate/kernels/test/elecstate_op_test.cpp rename to source/source_estate/kernels/test/elecstate_op_test.cpp index b7c9ee9857..24f2097cf0 100644 --- a/source/module_elecstate/kernels/test/elecstate_op_test.cpp +++ b/source/source_estate/kernels/test/elecstate_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_elecstate/kernels/elecstate_op.h" +#include "source_estate/kernels/elecstate_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_elecstate/magnetism.cpp b/source/source_estate/magnetism.cpp similarity index 98% rename from source/module_elecstate/magnetism.cpp rename to source/source_estate/magnetism.cpp index a45b73246d..0c03484ce4 100644 --- a/source/module_elecstate/magnetism.cpp +++ b/source/source_estate/magnetism.cpp @@ -2,7 +2,7 @@ #include "source_base/parallel_reduce.h" #include "module_parameter/parameter.h" -//#include "module_elecstate/module_charge/charge.h" +//#include "source_estate/module_charge/charge.h" Magnetism::Magnetism() { diff --git a/source/module_elecstate/magnetism.h b/source/source_estate/magnetism.h similarity index 100% rename from source/module_elecstate/magnetism.h rename to source/source_estate/magnetism.h diff --git a/source/module_elecstate/math_tools.h b/source/source_estate/math_tools.h similarity index 100% rename from source/module_elecstate/math_tools.h rename to source/source_estate/math_tools.h diff --git a/source/module_elecstate/module_charge/charge.cpp b/source/source_estate/module_charge/charge.cpp similarity index 99% rename from source/module_elecstate/module_charge/charge.cpp rename to source/source_estate/module_charge/charge.cpp index 08a080e07e..ba1379403d 100644 --- a/source/module_elecstate/module_charge/charge.cpp +++ b/source/source_estate/module_charge/charge.cpp @@ -27,7 +27,7 @@ #include "source_base/timer.h" #include "source_base/tool_threading.h" #include "source_cell/unitcell.h" -#include "module_elecstate/magnetism.h" +#include "source_estate/magnetism.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/module_charge/charge.h b/source/source_estate/module_charge/charge.h similarity index 99% rename from source/module_elecstate/module_charge/charge.h rename to source/source_estate/module_charge/charge.h index 43a443ad26..cc3d9dd141 100644 --- a/source/module_elecstate/module_charge/charge.h +++ b/source/source_estate/module_charge/charge.h @@ -7,7 +7,7 @@ #include "source_base/parallel_global.h" #include "source_basis/module_pw/pw_basis.h" #include "source_cell/module_symmetry/symmetry.h" -#include "module_elecstate/fp_energy.h" +#include "source_estate/fp_energy.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" //a forward declaration of UnitCell diff --git a/source/module_elecstate/module_charge/charge_extra.cpp b/source/source_estate/module_charge/charge_extra.cpp similarity index 100% rename from source/module_elecstate/module_charge/charge_extra.cpp rename to source/source_estate/module_charge/charge_extra.cpp diff --git a/source/module_elecstate/module_charge/charge_extra.h b/source/source_estate/module_charge/charge_extra.h similarity index 100% rename from source/module_elecstate/module_charge/charge_extra.h rename to source/source_estate/module_charge/charge_extra.h diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp similarity index 99% rename from source/module_elecstate/module_charge/charge_init.cpp rename to source/source_estate/module_charge/charge_init.cpp index 6feaa17c11..8491af41db 100644 --- a/source/module_elecstate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -11,7 +11,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" -#include "module_elecstate/magnetism.h" +#include "source_estate/magnetism.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/cube_io.h" diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/source_estate/module_charge/charge_mixing.cpp similarity index 100% rename from source/module_elecstate/module_charge/charge_mixing.cpp rename to source/source_estate/module_charge/charge_mixing.cpp diff --git a/source/module_elecstate/module_charge/charge_mixing.h b/source/source_estate/module_charge/charge_mixing.h similarity index 99% rename from source/module_elecstate/module_charge/charge_mixing.h rename to source/source_estate/module_charge/charge_mixing.h index b7df52a762..3152dc5e20 100644 --- a/source/module_elecstate/module_charge/charge_mixing.h +++ b/source/source_estate/module_charge/charge_mixing.h @@ -1,7 +1,7 @@ #ifndef CHARGE_MIXING_H #define CHARGE_MIXING_H #include "charge.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "source_base/module_mixing/mixing.h" #include "source_base/module_mixing/plain_mixing.h" diff --git a/source/module_elecstate/module_charge/charge_mixing_dmr.cpp b/source/source_estate/module_charge/charge_mixing_dmr.cpp similarity index 100% rename from source/module_elecstate/module_charge/charge_mixing_dmr.cpp rename to source/source_estate/module_charge/charge_mixing_dmr.cpp diff --git a/source/module_elecstate/module_charge/charge_mixing_preconditioner.cpp b/source/source_estate/module_charge/charge_mixing_preconditioner.cpp similarity index 100% rename from source/module_elecstate/module_charge/charge_mixing_preconditioner.cpp rename to source/source_estate/module_charge/charge_mixing_preconditioner.cpp diff --git a/source/module_elecstate/module_charge/charge_mixing_residual.cpp b/source/source_estate/module_charge/charge_mixing_residual.cpp similarity index 100% rename from source/module_elecstate/module_charge/charge_mixing_residual.cpp rename to source/source_estate/module_charge/charge_mixing_residual.cpp diff --git a/source/module_elecstate/module_charge/charge_mixing_rho.cpp b/source/source_estate/module_charge/charge_mixing_rho.cpp similarity index 100% rename from source/module_elecstate/module_charge/charge_mixing_rho.cpp rename to source/source_estate/module_charge/charge_mixing_rho.cpp diff --git a/source/module_elecstate/module_charge/charge_mixing_uspp.cpp b/source/source_estate/module_charge/charge_mixing_uspp.cpp similarity index 100% rename from source/module_elecstate/module_charge/charge_mixing_uspp.cpp rename to source/source_estate/module_charge/charge_mixing_uspp.cpp diff --git a/source/module_elecstate/module_charge/charge_mpi.cpp b/source/source_estate/module_charge/charge_mpi.cpp similarity index 100% rename from source/module_elecstate/module_charge/charge_mpi.cpp rename to source/source_estate/module_charge/charge_mpi.cpp diff --git a/source/module_elecstate/module_charge/symmetry_rho.cpp b/source/source_estate/module_charge/symmetry_rho.cpp similarity index 100% rename from source/module_elecstate/module_charge/symmetry_rho.cpp rename to source/source_estate/module_charge/symmetry_rho.cpp diff --git a/source/module_elecstate/module_charge/symmetry_rho.h b/source/source_estate/module_charge/symmetry_rho.h similarity index 97% rename from source/module_elecstate/module_charge/symmetry_rho.h rename to source/source_estate/module_charge/symmetry_rho.h index fee2c76321..c916ac809d 100644 --- a/source/module_elecstate/module_charge/symmetry_rho.h +++ b/source/source_estate/module_charge/symmetry_rho.h @@ -2,7 +2,7 @@ #define SYMMETRY_RHO_H #include "source_basis/module_pw/pw_basis.h" #include "source_cell/module_symmetry/symmetry.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" class Symmetry_rho diff --git a/source/module_elecstate/module_charge/symmetry_rhog.cpp b/source/source_estate/module_charge/symmetry_rhog.cpp similarity index 100% rename from source/module_elecstate/module_charge/symmetry_rhog.cpp rename to source/source_estate/module_charge/symmetry_rhog.cpp diff --git a/source/module_elecstate/module_dm/CMakeLists.txt b/source/source_estate/module_dm/CMakeLists.txt similarity index 100% rename from source/module_elecstate/module_dm/CMakeLists.txt rename to source/source_estate/module_dm/CMakeLists.txt diff --git a/source/module_elecstate/module_dm/cal_dm_psi.cpp b/source/source_estate/module_dm/cal_dm_psi.cpp similarity index 100% rename from source/module_elecstate/module_dm/cal_dm_psi.cpp rename to source/source_estate/module_dm/cal_dm_psi.cpp diff --git a/source/module_elecstate/module_dm/cal_dm_psi.h b/source/source_estate/module_dm/cal_dm_psi.h similarity index 100% rename from source/module_elecstate/module_dm/cal_dm_psi.h rename to source/source_estate/module_dm/cal_dm_psi.h diff --git a/source/module_elecstate/module_dm/cal_edm_tddft.cpp b/source/source_estate/module_dm/cal_edm_tddft.cpp similarity index 100% rename from source/module_elecstate/module_dm/cal_edm_tddft.cpp rename to source/source_estate/module_dm/cal_edm_tddft.cpp diff --git a/source/module_elecstate/module_dm/cal_edm_tddft.h b/source/source_estate/module_dm/cal_edm_tddft.h similarity index 90% rename from source/module_elecstate/module_dm/cal_edm_tddft.h rename to source/source_estate/module_dm/cal_edm_tddft.h index 43148f93dd..d509acab2a 100644 --- a/source/module_elecstate/module_dm/cal_edm_tddft.h +++ b/source/source_estate/module_dm/cal_edm_tddft.h @@ -3,7 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/klist.h" -#include "module_elecstate/elecstate_lcao.h" +#include "source_estate/elecstate_lcao.h" #include "module_hamilt_general/hamilt.h" namespace elecstate diff --git a/source/module_elecstate/module_dm/density_matrix.cpp b/source/source_estate/module_dm/density_matrix.cpp similarity index 100% rename from source/module_elecstate/module_dm/density_matrix.cpp rename to source/source_estate/module_dm/density_matrix.cpp diff --git a/source/module_elecstate/module_dm/density_matrix.h b/source/source_estate/module_dm/density_matrix.h similarity index 100% rename from source/module_elecstate/module_dm/density_matrix.h rename to source/source_estate/module_dm/density_matrix.h diff --git a/source/module_elecstate/module_dm/density_matrix_io.cpp b/source/source_estate/module_dm/density_matrix_io.cpp similarity index 100% rename from source/module_elecstate/module_dm/density_matrix_io.cpp rename to source/source_estate/module_dm/density_matrix_io.cpp diff --git a/source/module_elecstate/module_dm/test/CMakeLists.txt b/source/source_estate/module_dm/test/CMakeLists.txt similarity index 100% rename from source/module_elecstate/module_dm/test/CMakeLists.txt rename to source/source_estate/module_dm/test/CMakeLists.txt diff --git a/source/module_elecstate/module_dm/test/prepare_unitcell.h b/source/source_estate/module_dm/test/prepare_unitcell.h similarity index 100% rename from source/module_elecstate/module_dm/test/prepare_unitcell.h rename to source/source_estate/module_dm/test/prepare_unitcell.h diff --git a/source/module_elecstate/module_dm/test/support/SPIN1_0.dmk b/source/source_estate/module_dm/test/support/SPIN1_0.dmk similarity index 100% rename from source/module_elecstate/module_dm/test/support/SPIN1_0.dmk rename to source/source_estate/module_dm/test/support/SPIN1_0.dmk diff --git a/source/module_elecstate/module_dm/test/support/SPIN1_1.dmk b/source/source_estate/module_dm/test/support/SPIN1_1.dmk similarity index 100% rename from source/module_elecstate/module_dm/test/support/SPIN1_1.dmk rename to source/source_estate/module_dm/test/support/SPIN1_1.dmk diff --git a/source/module_elecstate/module_dm/test/test_cal_dm_R.cpp b/source/source_estate/module_dm/test/test_cal_dm_R.cpp similarity index 99% rename from source/module_elecstate/module_dm/test/test_cal_dm_R.cpp rename to source/source_estate/module_dm/test/test_cal_dm_R.cpp index 77903aa9ca..1ddd805094 100644 --- a/source/module_elecstate/module_dm/test/test_cal_dm_R.cpp +++ b/source/source_estate/module_dm/test/test_cal_dm_R.cpp @@ -2,7 +2,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "source_cell/klist.h" diff --git a/source/module_elecstate/module_dm/test/test_cal_dmk_psi.cpp b/source/source_estate/module_dm/test/test_cal_dmk_psi.cpp similarity index 98% rename from source/module_elecstate/module_dm/test/test_cal_dmk_psi.cpp rename to source/source_estate/module_dm/test/test_cal_dmk_psi.cpp index 54bf5c2bb4..f2b300354b 100644 --- a/source/module_elecstate/module_dm/test/test_cal_dmk_psi.cpp +++ b/source/source_estate/module_dm/test/test_cal_dmk_psi.cpp @@ -2,7 +2,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "source_cell/klist.h" diff --git a/source/module_elecstate/module_dm/test/test_dm_R_init.cpp b/source/source_estate/module_dm/test/test_dm_R_init.cpp similarity index 99% rename from source/module_elecstate/module_dm/test/test_dm_R_init.cpp rename to source/source_estate/module_dm/test/test_dm_R_init.cpp index a7344c989b..43b5db8e7d 100644 --- a/source/module_elecstate/module_dm/test/test_dm_R_init.cpp +++ b/source/source_estate/module_dm/test/test_dm_R_init.cpp @@ -3,7 +3,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "source_cell/klist.h" #undef private diff --git a/source/module_elecstate/module_dm/test/test_dm_constructor.cpp b/source/source_estate/module_dm/test/test_dm_constructor.cpp similarity index 99% rename from source/module_elecstate/module_dm/test/test_dm_constructor.cpp rename to source/source_estate/module_dm/test/test_dm_constructor.cpp index ac8608e239..caa079f7df 100644 --- a/source/module_elecstate/module_dm/test/test_dm_constructor.cpp +++ b/source/source_estate/module_dm/test/test_dm_constructor.cpp @@ -2,7 +2,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "source_cell/klist.h" /************************************************ diff --git a/source/module_elecstate/module_dm/test/test_dm_io.cpp b/source/source_estate/module_dm/test/test_dm_io.cpp similarity index 98% rename from source/module_elecstate/module_dm/test/test_dm_io.cpp rename to source/source_estate/module_dm/test/test_dm_io.cpp index 2059ece418..380595429e 100644 --- a/source/module_elecstate/module_dm/test/test_dm_io.cpp +++ b/source/source_estate/module_dm/test/test_dm_io.cpp @@ -3,7 +3,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #include "source_cell/unitcell.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/module_dm/density_matrix.h" #include "prepare_unitcell.h" // mock functions diff --git a/source/module_elecstate/module_dm/test/tmp_mocks.cpp b/source/source_estate/module_dm/test/tmp_mocks.cpp similarity index 100% rename from source/module_elecstate/module_dm/test/tmp_mocks.cpp rename to source/source_estate/module_dm/test/tmp_mocks.cpp diff --git a/source/module_elecstate/module_pot/H_Hartree_pw.cpp b/source/source_estate/module_pot/H_Hartree_pw.cpp similarity index 100% rename from source/module_elecstate/module_pot/H_Hartree_pw.cpp rename to source/source_estate/module_pot/H_Hartree_pw.cpp diff --git a/source/module_elecstate/module_pot/H_Hartree_pw.h b/source/source_estate/module_pot/H_Hartree_pw.h similarity index 100% rename from source/module_elecstate/module_pot/H_Hartree_pw.h rename to source/source_estate/module_pot/H_Hartree_pw.h diff --git a/source/module_elecstate/module_pot/H_TDDFT_pw.cpp b/source/source_estate/module_pot/H_TDDFT_pw.cpp similarity index 100% rename from source/module_elecstate/module_pot/H_TDDFT_pw.cpp rename to source/source_estate/module_pot/H_TDDFT_pw.cpp diff --git a/source/module_elecstate/module_pot/H_TDDFT_pw.h b/source/source_estate/module_pot/H_TDDFT_pw.h similarity index 100% rename from source/module_elecstate/module_pot/H_TDDFT_pw.h rename to source/source_estate/module_pot/H_TDDFT_pw.h diff --git a/source/module_elecstate/module_pot/efield.cpp b/source/source_estate/module_pot/efield.cpp similarity index 100% rename from source/module_elecstate/module_pot/efield.cpp rename to source/source_estate/module_pot/efield.cpp diff --git a/source/module_elecstate/module_pot/efield.h b/source/source_estate/module_pot/efield.h similarity index 100% rename from source/module_elecstate/module_pot/efield.h rename to source/source_estate/module_pot/efield.h diff --git a/source/module_elecstate/module_pot/gatefield.cpp b/source/source_estate/module_pot/gatefield.cpp similarity index 100% rename from source/module_elecstate/module_pot/gatefield.cpp rename to source/source_estate/module_pot/gatefield.cpp diff --git a/source/module_elecstate/module_pot/gatefield.h b/source/source_estate/module_pot/gatefield.h similarity index 100% rename from source/module_elecstate/module_pot/gatefield.h rename to source/source_estate/module_pot/gatefield.h diff --git a/source/module_elecstate/module_pot/pot_base.h b/source/source_estate/module_pot/pot_base.h similarity index 96% rename from source/module_elecstate/module_pot/pot_base.h rename to source/source_estate/module_pot/pot_base.h index 4c2630eab4..be47777af4 100644 --- a/source/module_elecstate/module_pot/pot_base.h +++ b/source/source_estate/module_pot/pot_base.h @@ -5,7 +5,7 @@ #include "source_base/matrix.h" #include "source_cell/unitcell.h" #include "source_basis/module_pw/pw_basis.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" namespace elecstate { diff --git a/source/module_elecstate/module_pot/pot_local.cpp b/source/source_estate/module_pot/pot_local.cpp similarity index 100% rename from source/module_elecstate/module_pot/pot_local.cpp rename to source/source_estate/module_pot/pot_local.cpp diff --git a/source/module_elecstate/module_pot/pot_local.h b/source/source_estate/module_pot/pot_local.h similarity index 100% rename from source/module_elecstate/module_pot/pot_local.h rename to source/source_estate/module_pot/pot_local.h diff --git a/source/module_elecstate/module_pot/pot_local_paw.cpp b/source/source_estate/module_pot/pot_local_paw.cpp similarity index 100% rename from source/module_elecstate/module_pot/pot_local_paw.cpp rename to source/source_estate/module_pot/pot_local_paw.cpp diff --git a/source/module_elecstate/module_pot/pot_local_paw.h b/source/source_estate/module_pot/pot_local_paw.h similarity index 100% rename from source/module_elecstate/module_pot/pot_local_paw.h rename to source/source_estate/module_pot/pot_local_paw.h diff --git a/source/module_elecstate/module_pot/pot_surchem.hpp b/source/source_estate/module_pot/pot_surchem.hpp similarity index 100% rename from source/module_elecstate/module_pot/pot_surchem.hpp rename to source/source_estate/module_pot/pot_surchem.hpp diff --git a/source/module_elecstate/module_pot/pot_xc.cpp b/source/source_estate/module_pot/pot_xc.cpp similarity index 100% rename from source/module_elecstate/module_pot/pot_xc.cpp rename to source/source_estate/module_pot/pot_xc.cpp diff --git a/source/module_elecstate/module_pot/pot_xc.h b/source/source_estate/module_pot/pot_xc.h similarity index 100% rename from source/module_elecstate/module_pot/pot_xc.h rename to source/source_estate/module_pot/pot_xc.h diff --git a/source/module_elecstate/module_pot/potential_new.cpp b/source/source_estate/module_pot/potential_new.cpp similarity index 100% rename from source/module_elecstate/module_pot/potential_new.cpp rename to source/source_estate/module_pot/potential_new.cpp diff --git a/source/module_elecstate/module_pot/potential_new.h b/source/source_estate/module_pot/potential_new.h similarity index 100% rename from source/module_elecstate/module_pot/potential_new.h rename to source/source_estate/module_pot/potential_new.h diff --git a/source/module_elecstate/module_pot/potential_types.cpp b/source/source_estate/module_pot/potential_types.cpp similarity index 100% rename from source/module_elecstate/module_pot/potential_types.cpp rename to source/source_estate/module_pot/potential_types.cpp diff --git a/source/module_elecstate/occupy.cpp b/source/source_estate/occupy.cpp similarity index 100% rename from source/module_elecstate/occupy.cpp rename to source/source_estate/occupy.cpp diff --git a/source/module_elecstate/occupy.h b/source/source_estate/occupy.h similarity index 100% rename from source/module_elecstate/occupy.h rename to source/source_estate/occupy.h diff --git a/source/module_elecstate/read_orb.cpp b/source/source_estate/read_orb.cpp similarity index 100% rename from source/module_elecstate/read_orb.cpp rename to source/source_estate/read_orb.cpp diff --git a/source/module_elecstate/read_orb.h b/source/source_estate/read_orb.h similarity index 100% rename from source/module_elecstate/read_orb.h rename to source/source_estate/read_orb.h diff --git a/source/module_elecstate/read_pseudo.cpp b/source/source_estate/read_pseudo.cpp similarity index 100% rename from source/module_elecstate/read_pseudo.cpp rename to source/source_estate/read_pseudo.cpp diff --git a/source/module_elecstate/read_pseudo.h b/source/source_estate/read_pseudo.h similarity index 100% rename from source/module_elecstate/read_pseudo.h rename to source/source_estate/read_pseudo.h diff --git a/source/module_elecstate/test/CMakeLists.txt b/source/source_estate/test/CMakeLists.txt similarity index 100% rename from source/module_elecstate/test/CMakeLists.txt rename to source/source_estate/test/CMakeLists.txt diff --git a/source/module_elecstate/test/charge_extra_test.cpp b/source/source_estate/test/charge_extra_test.cpp similarity index 99% rename from source/module_elecstate/test/charge_extra_test.cpp rename to source/source_estate/test/charge_extra_test.cpp index 18e2487be2..74b49456a5 100644 --- a/source/module_elecstate/test/charge_extra_test.cpp +++ b/source/source_estate/test/charge_extra_test.cpp @@ -3,7 +3,7 @@ #define private public #define protected public #include "module_parameter/parameter.h" -#include "module_elecstate/module_charge/charge_extra.h" +#include "source_estate/module_charge/charge_extra.h" #include "prepare_unitcell.h" #undef private #undef protected diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/source_estate/test/charge_mixing_test.cpp similarity index 100% rename from source/module_elecstate/test/charge_mixing_test.cpp rename to source/source_estate/test/charge_mixing_test.cpp diff --git a/source/module_elecstate/test/charge_test.cpp b/source/source_estate/test/charge_test.cpp similarity index 99% rename from source/module_elecstate/test/charge_test.cpp rename to source/source_estate/test/charge_test.cpp index bf5baff11c..0a7cc7663b 100644 --- a/source/module_elecstate/test/charge_test.cpp +++ b/source/source_estate/test/charge_test.cpp @@ -4,7 +4,7 @@ #define private public #define protected public #include "source_cell/unitcell.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "prepare_unitcell.h" diff --git a/source/module_elecstate/test/elecstate_base_test.cpp b/source/source_estate/test/elecstate_base_test.cpp similarity index 99% rename from source/module_elecstate/test/elecstate_base_test.cpp rename to source/source_estate/test/elecstate_base_test.cpp index 63df8e41a8..b65f87dc3e 100644 --- a/source/module_elecstate/test/elecstate_base_test.cpp +++ b/source/source_estate/test/elecstate_base_test.cpp @@ -3,9 +3,9 @@ #include #define private public #define protected public -#include "module_elecstate/elecstate.h" -#include "module_elecstate/elecstate_tools.h" -#include "module_elecstate/occupy.h" +#include "source_estate/elecstate.h" +#include "source_estate/elecstate_tools.h" +#include "source_estate/occupy.h" #include "module_parameter/parameter.h" #undef protected #undef private diff --git a/source/module_elecstate/test/elecstate_energy_test.cpp b/source/source_estate/test/elecstate_energy_test.cpp similarity index 99% rename from source/module_elecstate/test/elecstate_energy_test.cpp rename to source/source_estate/test/elecstate_energy_test.cpp index 9dae49df17..6efa417f22 100644 --- a/source/module_elecstate/test/elecstate_energy_test.cpp +++ b/source/source_estate/test/elecstate_energy_test.cpp @@ -2,7 +2,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/test/elecstate_fp_energy_test.cpp b/source/source_estate/test/elecstate_fp_energy_test.cpp similarity index 100% rename from source/module_elecstate/test/elecstate_fp_energy_test.cpp rename to source/source_estate/test/elecstate_fp_energy_test.cpp diff --git a/source/module_elecstate/test/elecstate_magnetism_test.cpp b/source/source_estate/test/elecstate_magnetism_test.cpp similarity index 97% rename from source/module_elecstate/test/elecstate_magnetism_test.cpp rename to source/source_estate/test/elecstate_magnetism_test.cpp index db03f4e43b..ba6d6d20e4 100644 --- a/source/module_elecstate/test/elecstate_magnetism_test.cpp +++ b/source/source_estate/test/elecstate_magnetism_test.cpp @@ -4,7 +4,7 @@ #include "gtest/gtest.h" // mohan add 2025-04-12 -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #define private public #include "module_parameter/parameter.h" @@ -25,7 +25,7 @@ */ #define private public -#include "module_elecstate/magnetism.h" +#include "source_estate/magnetism.h" #undef private Charge::Charge() { diff --git a/source/module_elecstate/test/elecstate_occupy_test.cpp b/source/source_estate/test/elecstate_occupy_test.cpp similarity index 99% rename from source/module_elecstate/test/elecstate_occupy_test.cpp rename to source/source_estate/test/elecstate_occupy_test.cpp index 9f3f1546a9..73a2408595 100644 --- a/source/module_elecstate/test/elecstate_occupy_test.cpp +++ b/source/source_estate/test/elecstate_occupy_test.cpp @@ -15,7 +15,7 @@ * - Occupy::decision() */ #define private public -#include "module_elecstate/occupy.h" +#include "source_estate/occupy.h" #undef private class OccupyTest : public ::testing::Test { diff --git a/source/module_elecstate/test/elecstate_print_test.cpp b/source/source_estate/test/elecstate_print_test.cpp similarity index 97% rename from source/module_elecstate/test/elecstate_print_test.cpp rename to source/source_estate/test/elecstate_print_test.cpp index d8aec36492..b3719bc8ff 100644 --- a/source/module_elecstate/test/elecstate_print_test.cpp +++ b/source/source_estate/test/elecstate_print_test.cpp @@ -4,13 +4,13 @@ #include "gtest/gtest.h" #define private public #include "source_cell/klist.h" -#include "module_elecstate/elecstate.h" -#include "module_elecstate/module_charge/charge.h" -#include "module_elecstate/module_pot/efield.h" -#include "module_elecstate/module_pot/gatefield.h" +#include "source_estate/elecstate.h" +#include "source_estate/module_charge/charge.h" +#include "source_estate/module_pot/efield.h" +#include "source_estate/module_pot/gatefield.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" -#include "module_elecstate/elecstate_print.h" +#include "source_estate/elecstate_print.h" #undef private /*************************************************************** * mock functions diff --git a/source/module_elecstate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp similarity index 99% rename from source/module_elecstate/test/elecstate_pw_test.cpp rename to source/source_estate/test/elecstate_pw_test.cpp index 3cd18b600a..68a3a6c183 100644 --- a/source/module_elecstate/test/elecstate_pw_test.cpp +++ b/source/source_estate/test/elecstate_pw_test.cpp @@ -4,7 +4,7 @@ #include "gtest/gtest.h" #define private public #define protected public -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/test/potential_new_test.cpp b/source/source_estate/test/potential_new_test.cpp similarity index 99% rename from source/module_elecstate/test/potential_new_test.cpp rename to source/source_estate/test/potential_new_test.cpp index 46e6dc4144..592c806f04 100644 --- a/source/module_elecstate/test/potential_new_test.cpp +++ b/source/source_estate/test/potential_new_test.cpp @@ -2,7 +2,7 @@ #include #define private public -#include "module_elecstate/module_pot/potential_new.h" +#include "source_estate/module_pot/potential_new.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" // mock functions diff --git a/source/module_elecstate/test/potentials_base_test.cpp b/source/source_estate/test/potentials_base_test.cpp similarity index 96% rename from source/module_elecstate/test/potentials_base_test.cpp rename to source/source_estate/test/potentials_base_test.cpp index 218433fafb..048c48ecb4 100644 --- a/source/module_elecstate/test/potentials_base_test.cpp +++ b/source/source_estate/test/potentials_base_test.cpp @@ -1,5 +1,5 @@ #include "gtest/gtest.h" -#include "module_elecstate/module_pot/pot_base.h" +#include "source_estate/module_pot/pot_base.h" ModuleBase::matrix::~matrix(){} diff --git a/source/module_elecstate/test/prepare_unitcell.h b/source/source_estate/test/prepare_unitcell.h similarity index 100% rename from source/module_elecstate/test/prepare_unitcell.h rename to source/source_estate/test/prepare_unitcell.h diff --git a/source/module_elecstate/test/support/H.pz-vbc.UPF b/source/source_estate/test/support/H.pz-vbc.UPF similarity index 100% rename from source/module_elecstate/test/support/H.pz-vbc.UPF rename to source/source_estate/test/support/H.pz-vbc.UPF diff --git a/source/module_elecstate/test/support/KPT b/source/source_estate/test/support/KPT similarity index 100% rename from source/module_elecstate/test/support/KPT rename to source/source_estate/test/support/KPT diff --git a/source/module_elecstate/test/support/LOWF_GAMMA_S1.dat b/source/source_estate/test/support/LOWF_GAMMA_S1.dat similarity index 100% rename from source/module_elecstate/test/support/LOWF_GAMMA_S1.dat rename to source/source_estate/test/support/LOWF_GAMMA_S1.dat diff --git a/source/module_elecstate/test/support/LOWF_K_1.dat b/source/source_estate/test/support/LOWF_K_1.dat similarity index 100% rename from source/module_elecstate/test/support/LOWF_K_1.dat rename to source/source_estate/test/support/LOWF_K_1.dat diff --git a/source/module_elecstate/test/support/LOWF_K_2.dat b/source/source_estate/test/support/LOWF_K_2.dat similarity index 100% rename from source/module_elecstate/test/support/LOWF_K_2.dat rename to source/source_estate/test/support/LOWF_K_2.dat diff --git a/source/module_elecstate/test/support/LOWF_K_3.dat b/source/source_estate/test/support/LOWF_K_3.dat similarity index 100% rename from source/module_elecstate/test/support/LOWF_K_3.dat rename to source/source_estate/test/support/LOWF_K_3.dat diff --git a/source/module_elecstate/test/support/NOW_SPIN1_CHG.cube b/source/source_estate/test/support/NOW_SPIN1_CHG.cube similarity index 100% rename from source/module_elecstate/test/support/NOW_SPIN1_CHG.cube rename to source/source_estate/test/support/NOW_SPIN1_CHG.cube diff --git a/source/module_elecstate/test/support/OLD1_SPIN1_CHG.cube b/source/source_estate/test/support/OLD1_SPIN1_CHG.cube similarity index 100% rename from source/module_elecstate/test/support/OLD1_SPIN1_CHG.cube rename to source/source_estate/test/support/OLD1_SPIN1_CHG.cube diff --git a/source/module_elecstate/test/support/STRU b/source/source_estate/test/support/STRU similarity index 100% rename from source/module_elecstate/test/support/STRU rename to source/source_estate/test/support/STRU diff --git a/source/module_elecstate/test/support/Si.upf b/source/source_estate/test/support/Si.upf similarity index 100% rename from source/module_elecstate/test/support/Si.upf rename to source/source_estate/test/support/Si.upf diff --git a/source/module_elecstate/test/support/Si_ONCV_PBE-1.0.upf b/source/source_estate/test/support/Si_ONCV_PBE-1.0.upf similarity index 100% rename from source/module_elecstate/test/support/Si_ONCV_PBE-1.0.upf rename to source/source_estate/test/support/Si_ONCV_PBE-1.0.upf diff --git a/source/module_elecstate/test/support/Si_gga_8au_60Ry_2s2p1d.orb b/source/source_estate/test/support/Si_gga_8au_60Ry_2s2p1d.orb similarity index 100% rename from source/module_elecstate/test/support/Si_gga_8au_60Ry_2s2p1d.orb rename to source/source_estate/test/support/Si_gga_8au_60Ry_2s2p1d.orb diff --git a/source/module_elecstate/test/support/WAVEFUNC1.txt b/source/source_estate/test/support/WAVEFUNC1.txt similarity index 100% rename from source/module_elecstate/test/support/WAVEFUNC1.txt rename to source/source_estate/test/support/WAVEFUNC1.txt diff --git a/source/module_elecstate/test/support/chgs1.cube b/source/source_estate/test/support/chgs1.cube similarity index 100% rename from source/module_elecstate/test/support/chgs1.cube rename to source/source_estate/test/support/chgs1.cube diff --git a/source/module_elecstate/test/support/rho_gamma_ref.dat b/source/source_estate/test/support/rho_gamma_ref.dat similarity index 100% rename from source/module_elecstate/test/support/rho_gamma_ref.dat rename to source/source_estate/test/support/rho_gamma_ref.dat diff --git a/source/module_elecstate/test/support/rho_k_ref.dat b/source/source_estate/test/support/rho_k_ref.dat similarity index 100% rename from source/module_elecstate/test/support/rho_k_ref.dat rename to source/source_estate/test/support/rho_k_ref.dat diff --git a/source/module_elecstate/test/support/si2.STRU b/source/source_estate/test/support/si2.STRU similarity index 100% rename from source/module_elecstate/test/support/si2.STRU rename to source/source_estate/test/support/si2.STRU diff --git a/source/module_elecstate/test_mpi/CMakeLists.txt b/source/source_estate/test_mpi/CMakeLists.txt similarity index 100% rename from source/module_elecstate/test_mpi/CMakeLists.txt rename to source/source_estate/test_mpi/CMakeLists.txt diff --git a/source/module_elecstate/test_mpi/charge_mpi_test.cpp b/source/source_estate/test_mpi/charge_mpi_test.cpp similarity index 99% rename from source/module_elecstate/test_mpi/charge_mpi_test.cpp rename to source/source_estate/test_mpi/charge_mpi_test.cpp index 6df64556ce..dd0208bf96 100644 --- a/source/module_elecstate/test_mpi/charge_mpi_test.cpp +++ b/source/source_estate/test_mpi/charge_mpi_test.cpp @@ -3,7 +3,7 @@ #define private public #include "source_base/matrix3.h" #include "source_base/parallel_global.h" -#include "module_elecstate/module_charge/charge.h" +#include "source_estate/module_charge/charge.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" diff --git a/source/source_hsolver/hsolver.h b/source/source_hsolver/hsolver.h index 770bda95f0..524bc3949e 100644 --- a/source/source_hsolver/hsolver.h +++ b/source/source_hsolver/hsolver.h @@ -1,7 +1,7 @@ #ifndef HSOLVER_H #define HSOLVER_H -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_general/hamilt.h" diff --git a/source/source_hsolver/hsolver_lcao.cpp b/source/source_hsolver/hsolver_lcao.cpp index fbdd2cf6e8..817a6036e8 100644 --- a/source/source_hsolver/hsolver_lcao.cpp +++ b/source/source_hsolver/hsolver_lcao.cpp @@ -25,12 +25,12 @@ #endif #include "source_base/global_variable.h" -#include "module_elecstate/elecstate_tools.h" +#include "source_estate/elecstate_tools.h" #include "source_base/memory.h" #include "source_base/timer.h" -#include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/module_dm/cal_dm_psi.h" -#include "module_elecstate/module_dm/density_matrix.h" +#include "source_estate/elecstate_lcao.h" +#include "source_estate/module_dm/cal_dm_psi.h" +#include "source_estate/module_dm/density_matrix.h" #include "source_hsolver/parallel_k2d.h" #include "module_parameter/parameter.h" diff --git a/source/source_hsolver/hsolver_lcao.h b/source/source_hsolver/hsolver_lcao.h index ec2a2ac7d5..7fb73a4252 100644 --- a/source/source_hsolver/hsolver_lcao.h +++ b/source/source_hsolver/hsolver_lcao.h @@ -1,7 +1,7 @@ #ifndef HSOLVERLCAO_H #define HSOLVERLCAO_H -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_general/hamilt.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/source_hsolver/hsolver_lcaopw.cpp b/source/source_hsolver/hsolver_lcaopw.cpp index e69a39cc33..95fc73a66d 100644 --- a/source/source_hsolver/hsolver_lcaopw.cpp +++ b/source/source_hsolver/hsolver_lcaopw.cpp @@ -4,12 +4,12 @@ #include "source_base/parallel_global.h" // for MPI #include "source_base/timer.h" #include "source_base/tool_quit.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "source_hsolver/diago_iter_assist.h" #include "module_parameter/parameter.h" -#include "module_elecstate/elecstate_tools.h" +#include "source_estate/elecstate_tools.h" #ifdef __EXX diff --git a/source/source_hsolver/hsolver_lcaopw.h b/source/source_hsolver/hsolver_lcaopw.h index e2017fe95c..e4bbd7e530 100644 --- a/source/source_hsolver/hsolver_lcaopw.h +++ b/source/source_hsolver/hsolver_lcaopw.h @@ -1,7 +1,7 @@ #ifndef HSOLVERLIP_H #define HSOLVERLIP_H -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_general/hamilt.h" #include "source_base/macros.h" #include "source_base/module_device/types.h" diff --git a/source/source_hsolver/hsolver_pw.cpp b/source/source_hsolver/hsolver_pw.cpp index b45fb2f850..11529b4bf4 100644 --- a/source/source_hsolver/hsolver_pw.cpp +++ b/source/source_hsolver/hsolver_pw.cpp @@ -3,7 +3,7 @@ #include "source_base/global_variable.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" #include "module_hamilt_general/hamilt.h" #include "source_hsolver/diag_comm_info.h" #include "source_hsolver/diago_bpcg.h" @@ -13,7 +13,7 @@ #include "source_hsolver/diago_iter_assist.h" #include "module_parameter/parameter.h" #include "module_psi/psi.h" -#include "module_elecstate/elecstate_tools.h" +#include "source_estate/elecstate_tools.h" #include diff --git a/source/source_hsolver/hsolver_pw.h b/source/source_hsolver/hsolver_pw.h index f44c7945fe..fb2e0316d6 100644 --- a/source/source_hsolver/hsolver_pw.h +++ b/source/source_hsolver/hsolver_pw.h @@ -1,7 +1,7 @@ #ifndef HSOLVERPW_H #define HSOLVERPW_H -#include "module_elecstate/elecstate.h" +#include "source_estate/elecstate.h" #include "module_hamilt_general/hamilt.h" #include "source_base/macros.h" #include "source_basis/module_pw/pw_basis_k.h" diff --git a/source/source_hsolver/hsolver_pw_sdft.cpp b/source/source_hsolver/hsolver_pw_sdft.cpp index a41cdf43ce..12d9ae9273 100644 --- a/source/source_hsolver/hsolver_pw_sdft.cpp +++ b/source/source_hsolver/hsolver_pw_sdft.cpp @@ -4,8 +4,8 @@ #include "source_base/parallel_device.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_elecstate/module_charge/symmetry_rho.h" -#include "module_elecstate/elecstate_tools.h" +#include "source_estate/module_charge/symmetry_rho.h" +#include "source_estate/elecstate_tools.h" #include diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt index 866d982ecf..abc9c27b08 100644 --- a/source/source_hsolver/test/CMakeLists.txt +++ b/source/source_hsolver/test/CMakeLists.txt @@ -77,14 +77,14 @@ if (ENABLE_MPI) TARGET MODULE_HSOLVER_pw LIBS parameter ${math_libs} psi device base container SOURCES test_hsolver_pw.cpp ../hsolver_pw.cpp ../hsolver_lcaopw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp ../para_linear_transform.cpp - ../../module_elecstate/elecstate_tools.cpp ../../module_elecstate/occupy.cpp + ../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp ) AddTest( TARGET MODULE_HSOLVER_sdft LIBS parameter ${math_libs} psi device base container SOURCES test_hsolver_sdft.cpp ../hsolver_pw_sdft.cpp ../hsolver_pw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp ../para_linear_transform.cpp - ../../module_elecstate/elecstate_tools.cpp ../../module_elecstate/occupy.cpp + ../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp ) if(ENABLE_LCAO) diff --git a/source/source_hsolver/test/hsolver_supplementary_mock.h b/source/source_hsolver/test/hsolver_supplementary_mock.h index 06e4ec54ae..88caafd13c 100644 --- a/source/source_hsolver/test/hsolver_supplementary_mock.h +++ b/source/source_hsolver/test/hsolver_supplementary_mock.h @@ -1,5 +1,5 @@ #pragma once -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" namespace elecstate { diff --git a/source/source_hsolver/test/test_hsolver_sdft.cpp b/source/source_hsolver/test/test_hsolver_sdft.cpp index 164bfed37e..f9e1ba699b 100644 --- a/source/source_hsolver/test/test_hsolver_sdft.cpp +++ b/source/source_hsolver/test/test_hsolver_sdft.cpp @@ -12,7 +12,7 @@ #include "source_base/global_variable.h" #include "source_hsolver/hsolver_pw.h" #include "source_hsolver/hsolver_pw_sdft.h" -#include "module_elecstate/elecstate_pw.h" +#include "source_estate/elecstate_pw.h" #undef private #undef protected From 0ca1e1950dfe7a4b689323546f6c13106945af0e Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Wed, 25 Jun 2025 11:45:27 +0800 Subject: [PATCH 2/4] Rename module_psi to source_psi --- .github/workflows/test.yml | 6 +++--- docs/CONTRIBUTING.md | 2 +- python/pyabacus/CMakeLists.txt | 2 +- python/pyabacus/CONTRIBUTING.md | 2 +- python/pyabacus/src/ModuleNAO/CMakeLists.txt | 2 +- source/CMakeLists.txt | 10 +++++----- source/Makefile.Objects | 4 ++-- source/module_hamilt_general/hamilt.h | 2 +- .../module_xc/kernels/xc_functional_op.h | 2 +- source/module_hamilt_general/operator.h | 2 +- source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h | 2 +- .../module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h | 2 +- source/module_hamilt_lcao/module_tddft/evolve_elec.h | 2 +- source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h | 2 +- source/module_hamilt_pw/hamilt_pwdft/forces.h | 2 +- .../hamilt_pwdft/fs_nonlocal_tools.h | 2 +- .../hamilt_pwdft/kernels/cuda/force_op.cu | 2 +- .../hamilt_pwdft/kernels/ekinetic_op.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/kernels/force_op.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h | 2 +- .../hamilt_pwdft/kernels/nonlocal_op.h | 2 +- .../hamilt_pwdft/kernels/onsite_op.h | 2 +- .../hamilt_pwdft/kernels/stress_op.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h | 2 +- source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h | 2 +- .../hamilt_pwdft/module_exx_helper/exx_helper.h | 2 +- .../hamilt_pwdft/onsite_proj_tools.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/onsite_projector.h | 2 +- .../hamilt_pwdft/operator_pw/op_exx_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/op_exx_pw.h | 2 +- source/module_hamilt_pw/hamilt_pwdft/radial_proj.h | 2 +- source/module_hamilt_pw/hamilt_pwdft/stress_func.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/structure_factor.h | 2 +- source/module_hamilt_pw/hamilt_stodft/sto_forces.h | 2 +- source/module_hamilt_pw/hamilt_stodft/sto_iter.h | 2 +- source/module_hamilt_pw/hamilt_stodft/sto_tool.h | 2 +- source/module_hamilt_pw/hamilt_stodft/sto_wf.h | 2 +- source/module_io/berryphase.h | 2 +- source/module_io/cal_pdos_gamma.h | 2 +- source/module_io/cal_pdos_multik.h | 2 +- source/module_io/ctrl_output_lcao.h | 2 +- source/module_io/get_pchg_lcao.h | 2 +- source/module_io/get_pchg_pw.h | 2 +- source/module_io/get_wf_lcao.h | 2 +- source/module_io/get_wf_pw.h | 2 +- source/module_io/numerical_basis.h | 2 +- source/module_io/numerical_descriptor.h | 2 +- source/module_io/read_wfc_nao.h | 2 +- source/module_io/td_current_io.h | 2 +- source/module_io/test/CMakeLists.txt | 2 +- source/module_io/test/read_wf2rho_pw_test.cpp | 2 +- source/module_io/to_wannier90.h | 2 +- source/module_io/to_wannier90_lcao.h | 2 +- source/module_io/to_wannier90_lcao_in_pw.cpp | 2 +- source/module_io/to_wannier90_lcao_in_pw.h | 4 ++-- source/module_io/to_wannier90_pw.h | 2 +- source/module_io/unk_overlap_pw.h | 2 +- source/module_io/write_dos_lcao.h | 2 +- source/module_io/write_proj_band_lcao.h | 2 +- source/module_io/write_vxc.hpp | 2 +- source/module_io/write_vxc_lip.hpp | 2 +- source/module_io/write_wfc_nao.h | 2 +- source/module_io/write_wfc_pw.h | 2 +- source/module_io/write_wfc_r.h | 2 +- source/module_lr/ao_to_mo_transformer/ao_to_mo.h | 2 +- source/module_lr/dm_trans/dm_trans.h | 2 +- source/module_lr/lr_spectrum.h | 2 +- source/module_lr/ri_benchmark/ri_benchmark.h | 2 +- source/module_lr/utils/lr_util.h | 2 +- source/module_lr/utils/lr_util_print.h | 2 +- source/module_rdmft/rdmft.h | 2 +- source/module_rdmft/rdmft_pot.cpp | 2 +- source/module_rdmft/rdmft_tools.h | 2 +- source/module_ri/exx_lip.hpp | 2 +- source/source_base/kernels/cuda/math_kernel_op.cu | 2 +- source/source_base/kernels/math_ylm_op.h | 2 +- .../source_base/kernels/rocm/math_kernel_op.hip.cu | 2 +- source/source_base/test/math_ylmreal_test.cpp | 2 +- source/source_basis/module_pw/kernels/pw_op.h | 2 +- source/source_basis/module_pw/pw_basis_k.h | 2 +- source/source_esolver/esolver_ks.h | 2 +- source/source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_esolver/esolver_ks_lcao_tddft.h | 2 +- source/source_esolver/esolver_ks_pw.h | 2 +- source/source_esolver/esolver_of.h | 2 +- source/source_estate/elecstate.h | 2 +- source/source_estate/kernels/elecstate_op.h | 2 +- source/source_estate/math_tools.h | 2 +- source/source_estate/module_dm/cal_dm_psi.cpp | 2 +- source/source_estate/test/CMakeLists.txt | 6 +++--- source/source_hsolver/diago_iter_assist.h | 2 +- source/source_hsolver/diago_scalapack.h | 2 +- source/source_hsolver/hsolver_pw.cpp | 2 +- source/source_hsolver/test/diago_bpcg_test.cpp | 2 +- source/source_hsolver/test/diago_cg_float_test.cpp | 2 +- source/source_hsolver/test/diago_cg_real_test.cpp | 2 +- source/source_hsolver/test/diago_cg_test.cpp | 2 +- .../source_hsolver/test/diago_david_float_test.cpp | 2 +- source/source_hsolver/test/diago_david_real_test.cpp | 2 +- source/source_hsolver/test/diago_david_test.cpp | 2 +- source/{module_psi => source_psi}/CMakeLists.txt | 0 source/{module_psi => source_psi}/psi.cpp | 0 source/{module_psi => source_psi}/psi.h | 0 source/{module_psi => source_psi}/psi_init.cpp | 12 ++++++------ source/{module_psi => source_psi}/psi_init.h | 2 +- .../{module_psi => source_psi}/psi_initializer.cpp | 0 source/{module_psi => source_psi}/psi_initializer.h | 2 +- .../psi_initializer_atomic.cpp | 0 .../psi_initializer_atomic.h | 0 .../psi_initializer_atomic_random.cpp | 0 .../psi_initializer_atomic_random.h | 0 .../psi_initializer_file.cpp | 0 .../psi_initializer_file.h | 0 .../psi_initializer_nao.cpp | 0 .../{module_psi => source_psi}/psi_initializer_nao.h | 0 .../psi_initializer_nao_random.cpp | 0 .../psi_initializer_nao_random.h | 0 .../psi_initializer_random.cpp | 0 .../psi_initializer_random.h | 0 .../{module_psi => source_psi}/test/CMakeLists.txt | 4 ++-- .../test/psi_initializer_unit_test.cpp | 0 source/{module_psi => source_psi}/test/psi_test.cpp | 2 +- source/{module_psi => source_psi}/test/support/KPT | 0 source/{module_psi => source_psi}/test/support/STRU | 0 .../test/support/Si_NCSR_ONCVPSP_v0.5_dojo.upf | 0 .../test/support/Si_gga_8au_60Ry_2s2p1d.orb | 0 .../test/support/atomic_new | 0 .../{module_psi => source_psi}/test/support/nao_new | 0 .../test/support/random_new | 0 130 files changed, 122 insertions(+), 122 deletions(-) rename source/{module_psi => source_psi}/CMakeLists.txt (100%) rename source/{module_psi => source_psi}/psi.cpp (100%) rename source/{module_psi => source_psi}/psi.h (100%) rename source/{module_psi => source_psi}/psi_init.cpp (97%) rename source/{module_psi => source_psi}/psi_init.h (98%) rename source/{module_psi => source_psi}/psi_initializer.cpp (100%) rename source/{module_psi => source_psi}/psi_initializer.h (99%) rename source/{module_psi => source_psi}/psi_initializer_atomic.cpp (100%) rename source/{module_psi => source_psi}/psi_initializer_atomic.h (100%) rename source/{module_psi => source_psi}/psi_initializer_atomic_random.cpp (100%) rename source/{module_psi => source_psi}/psi_initializer_atomic_random.h (100%) rename source/{module_psi => source_psi}/psi_initializer_file.cpp (100%) rename source/{module_psi => source_psi}/psi_initializer_file.h (100%) rename source/{module_psi => source_psi}/psi_initializer_nao.cpp (100%) rename source/{module_psi => source_psi}/psi_initializer_nao.h (100%) rename source/{module_psi => source_psi}/psi_initializer_nao_random.cpp (100%) rename source/{module_psi => source_psi}/psi_initializer_nao_random.h (100%) rename source/{module_psi => source_psi}/psi_initializer_random.cpp (100%) rename source/{module_psi => source_psi}/psi_initializer_random.h (100%) rename source/{module_psi => source_psi}/test/CMakeLists.txt (90%) rename source/{module_psi => source_psi}/test/psi_initializer_unit_test.cpp (100%) rename source/{module_psi => source_psi}/test/psi_test.cpp (99%) rename source/{module_psi => source_psi}/test/support/KPT (100%) rename source/{module_psi => source_psi}/test/support/STRU (100%) rename source/{module_psi => source_psi}/test/support/Si_NCSR_ONCVPSP_v0.5_dojo.upf (100%) rename source/{module_psi => source_psi}/test/support/Si_gga_8au_60Ry_2s2p1d.orb (100%) rename source/{module_psi => source_psi}/test/support/atomic_new (100%) rename source/{module_psi => source_psi}/test/support/nao_new (100%) rename source/{module_psi => source_psi}/test/support/random_new (100%) diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 5d9bdcfc74..e04f7fce25 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -91,12 +91,12 @@ jobs: run: | cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_MD" - - name: Module_Psi Unittests + - name: source_psi Unittests env: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_PSI" + cmake --build build --target test ARGS="-V --timeout 1700 -R source_psi" - name: Module_RI Unittests env: @@ -180,4 +180,4 @@ jobs: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_RI'" + cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|source_psi|MODULE_RI'" diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md index da57a81e2b..e6e09186db 100644 --- a/docs/CONTRIBUTING.md +++ b/docs/CONTRIBUTING.md @@ -81,7 +81,7 @@ For those who are interested in the source code, the following figure shows the | | calculations, and scalapack and genelpa in LCAO calculations. |-- module_io The module for reading of INPUT files and output properties including band structure, density of states, charge density, etc. |-- module_md The module for performing molecular dynamics. -|-- module_psi The module for defining the wave function and its operations. +|-- source_psi The module for defining the wave function and its operations. |-- module_relax The module for performing structural optimization. | |-- relax_new The module for performing structural optimization with new algorithm, optimized for cell and ion simultaneously. | `-- relax_old The module for performing structural optimization with old algorithm, optimized for cell and ion separately. diff --git a/python/pyabacus/CMakeLists.txt b/python/pyabacus/CMakeLists.txt index 3fae77222f..1bede245c6 100644 --- a/python/pyabacus/CMakeLists.txt +++ b/python/pyabacus/CMakeLists.txt @@ -15,7 +15,7 @@ set(ABACUS_SOURCE_DIR "${PROJECT_SOURCE_DIR}/../../source") set(BASE_PATH "${ABACUS_SOURCE_DIR}/source_base") set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao") set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver") -set(PSI_PATH "${ABACUS_SOURCE_DIR}/module_psi") +set(PSI_PATH "${ABACUS_SOURCE_DIR}/source_psi") set(ENABLE_LCAO ON) list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake") diff --git a/python/pyabacus/CONTRIBUTING.md b/python/pyabacus/CONTRIBUTING.md index 2b84959c73..1224afdf6b 100644 --- a/python/pyabacus/CONTRIBUTING.md +++ b/python/pyabacus/CONTRIBUTING.md @@ -75,7 +75,7 @@ set(ABACUS_SOURCE_DIR "${PROJECT_SOURCE_DIR}/../../source") set(BASE_PATH "${ABACUS_SOURCE_DIR}/source_base") set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao") set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver") -set(PSI_PATH "${ABACUS_SOURCE_DIR}/module_psi") +set(PSI_PATH "${ABACUS_SOURCE_DIR}/source_psi") set(ENABLE_LCAO ON) list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake") ``` diff --git a/python/pyabacus/src/ModuleNAO/CMakeLists.txt b/python/pyabacus/src/ModuleNAO/CMakeLists.txt index d09448e454..686695566a 100644 --- a/python/pyabacus/src/ModuleNAO/CMakeLists.txt +++ b/python/pyabacus/src/ModuleNAO/CMakeLists.txt @@ -16,7 +16,7 @@ list(APPEND _naos ${ABACUS_SOURCE_DIR}/source_base/kernels/math_ylm_op.cpp ${ABACUS_SOURCE_DIR}/source_base/kernels/math_kernel_op.cpp ${ABACUS_SOURCE_DIR}/source_base/kernels/math_kernel_op_vec.cpp - # ${ABACUS_SOURCE_DIR}/module_psi/kernels/psi_memory_op.cpp + # ${ABACUS_SOURCE_DIR}/source_psi/kernels/psi_memory_op.cpp ${ABACUS_SOURCE_DIR}/source_base/module_device/memory_op.cpp ${ABACUS_SOURCE_DIR}/source_base/module_device/device.cpp ) diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index 71d3c7ca24..cd01c644a0 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -1,6 +1,6 @@ add_subdirectory(source_base) add_subdirectory(source_cell) -add_subdirectory(module_psi) +add_subdirectory(source_psi) add_subdirectory(source_estate) add_subdirectory(module_hamilt_general) add_subdirectory(module_hamilt_pw) @@ -39,8 +39,8 @@ list(APPEND device_srcs source_hsolver/kernels/bpcg_kernel_op.cpp source_estate/kernels/elecstate_op.cpp - # module_psi/kernels/psi_memory_op.cpp - # module_psi/kernels/device.cpp + # source_psi/kernels/psi_memory_op.cpp + # source_psi/kernels/device.cpp source_base/module_device/device.cpp source_base/module_device/memory_op.cpp @@ -69,7 +69,7 @@ if(USE_CUDA) source_hsolver/kernels/cuda/bpcg_kernel_op.cu source_estate/kernels/cuda/elecstate_op.cu - # module_psi/kernels/cuda/memory_op.cu + # source_psi/kernels/cuda/memory_op.cu source_base/module_device/cuda/memory_op.cu module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu @@ -96,7 +96,7 @@ if(USE_ROCM) source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu source_estate/kernels/rocm/elecstate_op.hip.cu - # module_psi/kernels/rocm/memory_op.hip.cu + # source_psi/kernels/rocm/memory_op.hip.cu source_base/module_device/rocm/memory_op.hip.cu module_hamilt_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu diff --git a/source/Makefile.Objects b/source/Makefile.Objects index f768fd8610..bf6f1ae0ac 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -39,8 +39,8 @@ VPATH=./src_global:\ ./source_estate/module_pot:\ ./source_estate/module_charge:\ ./source_estate/module_dm:\ -./module_psi:\ -./module_psi/kernels:\ +./source_psi:\ +./source_psi/kernels:\ ./module_hamilt_general:\ ./module_hamilt_general/module_ewald:\ ./module_hamilt_general/module_surchem:\ diff --git a/source/module_hamilt_general/hamilt.h b/source/module_hamilt_general/hamilt.h index cb204cc298..634ff28b05 100644 --- a/source/module_hamilt_general/hamilt.h +++ b/source/module_hamilt_general/hamilt.h @@ -5,7 +5,7 @@ #include #include "matrixblock.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "operator.h" namespace hamilt diff --git a/source/module_hamilt_general/module_xc/kernels/xc_functional_op.h b/source/module_hamilt_general/module_xc/kernels/xc_functional_op.h index 2703300cb4..20eb690160 100644 --- a/source/module_hamilt_general/module_xc/kernels/xc_functional_op.h +++ b/source/module_hamilt_general/module_xc/kernels/xc_functional_op.h @@ -2,7 +2,7 @@ #define MODULE_HAMILT_GENERAL_MODULE_XC_KERNELS_H_ #include -#include +#include #include namespace hamilt { diff --git a/source/module_hamilt_general/operator.h b/source/module_hamilt_general/operator.h index 9136dfa0ee..4f7c9e2a0f 100644 --- a/source/module_hamilt_general/operator.h +++ b/source/module_hamilt_general/operator.h @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/tool_quit.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h index 9c30c863ac..9466074571 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h @@ -12,7 +12,7 @@ #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #ifndef TGINT_H #define TGINT_H diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h index dba1145092..948399a643 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h @@ -9,7 +9,7 @@ #include "module_hamilt_pw/hamilt_pwdft/stress_func.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "module_io/input_conv.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #ifdef __EXX #include "module_ri/Exx_LRI_interface.h" #endif diff --git a/source/module_hamilt_lcao/module_tddft/evolve_elec.h b/source/module_hamilt_lcao/module_tddft/evolve_elec.h index 3377dbc579..3433b5d223 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_elec.h +++ b/source/module_hamilt_lcao/module_tddft/evolve_elec.h @@ -11,7 +11,7 @@ #include "source_esolver/esolver_ks_lcao.h" #include "source_esolver/esolver_ks_lcao_tddft.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" //----------------------------------------------------------- // mohan add 2021-02-09 diff --git a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h index 3e2c052a83..6d36461cb4 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h @@ -8,7 +8,7 @@ #include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/soc.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #ifdef __LCAO #include "source_basis/module_ao/ORB_gaunt_table.h" #endif diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.h b/source/module_hamilt_pw/hamilt_pwdft/forces.h index a9478f7dda..f1f1955201 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.h +++ b/source/module_hamilt_pw/hamilt_pwdft/forces.h @@ -12,7 +12,7 @@ #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "structure_factor.h" template diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h b/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h index 1683a5ca4c..c603c8664d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h +++ b/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h @@ -8,7 +8,7 @@ #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu b/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu index f659ae03c4..48eae561ab 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu @@ -1,5 +1,5 @@ #include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" -// #include "module_psi/kernels/device.h" +// #include "source_psi/kernels/device.h" #include "source_base/module_device/types.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h index 47024f47ba..5da3e34018 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h @@ -1,7 +1,7 @@ #ifndef MODULE_HAMILT_EKINETIC_H #define MODULE_HAMILT_EKINETIC_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.h index 3aa5d4f87e..c40d322f54 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.h @@ -2,7 +2,7 @@ #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_FORCE_OP_H #include "module_parameter/parameter.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h index 293beeb8aa..745abd625d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h @@ -1,7 +1,7 @@ #ifndef MODULE_HAMILT_META_H #define MODULE_HAMILT_META_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h index 8e0d8345a1..6e60957a00 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h @@ -1,7 +1,7 @@ #ifndef MODULE_HAMILT_NONLOCAL_H #define MODULE_HAMILT_NONLOCAL_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h index fee57fbbd3..cc7e8d9cc2 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h @@ -1,7 +1,7 @@ #ifndef MODULE_HAMILT_OPERATOR_KERNELS_ONSITE_H #define MODULE_HAMILT_OPERATOR_KERNELS_ONSITE_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h index e388f278d4..eeff461456 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h @@ -2,7 +2,7 @@ #define SRC_PW_STRESS_MULTI_DEVICE_H #include "module_parameter/parameter.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h index 4480fc5388..cda82d9a9a 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h @@ -1,7 +1,7 @@ #ifndef MODULE_HAMILT_VEFF_H #define MODULE_HAMILT_VEFF_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h index 3f72cd1755..5b66743def 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h @@ -1,7 +1,7 @@ #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_VNL_OP_H #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_VNL_OP_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h b/source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h index ae2a7ee105..6fab25bcc6 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h +++ b/source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h @@ -1,7 +1,7 @@ #ifndef SRC_PW_WF_MULTI_DEVICE_H #define SRC_PW_WF_MULTI_DEVICE_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h b/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h index 25d5996329..1d00455054 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h +++ b/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h @@ -1,7 +1,7 @@ // // For EXX in PW. // -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/matrix.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h b/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h index 995e2669c8..355da9430d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h +++ b/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h @@ -8,7 +8,7 @@ #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h b/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h index 65d59ddbff..21af923f27 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h +++ b/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h @@ -5,7 +5,7 @@ #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "source_basis/module_pw/pw_basis_k.h" #include "module_hamilt_pw/hamilt_pwdft/radial_proj.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp index d92901a880..dd014a5707 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp @@ -4,7 +4,7 @@ #include "source_base/timer.h" #include "source_cell/klist.h" #include "module_hamilt_general/operator.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/tool_quit.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h index 4c2f1fc34e..76f5cdf3dc 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h @@ -4,7 +4,7 @@ #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis.h" #include "source_cell/klist.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "operator_pw.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_base/macros.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h b/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h index 3e22d187f8..e1af25cc3d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h +++ b/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h @@ -22,7 +22,7 @@ #include #include "source_cell/unitcell.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_basis/module_pw/pw_basis_k.h" namespace RadialProjection diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h b/source/module_hamilt_pw/hamilt_pwdft/stress_func.h index e5773d12d7..52f184ba6b 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func.h @@ -15,7 +15,7 @@ #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" //------------------------------------------------------------------- // mohan reconstruction note: 2021-02-07 diff --git a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h b/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h index 6038eed7f3..bf4e8e6311 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h +++ b/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h @@ -5,7 +5,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" class Structure_Factor { diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_forces.h b/source/module_hamilt_pw/hamilt_stodft/sto_forces.h index 96a9be0e02..04ac77577f 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_forces.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_forces.h @@ -2,7 +2,7 @@ #define STO_FORCES_H #include "module_hamilt_pw/hamilt_pwdft/forces.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "sto_wf.h" template diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.h b/source/module_hamilt_pw/hamilt_stodft/sto_iter.h index 966372d13a..5d8e05ef7b 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_iter.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_iter.h @@ -4,7 +4,7 @@ #include "source_estate/elecstate_pw.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "sto_che.h" #include "sto_func.h" #include "sto_wf.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_tool.h b/source/module_hamilt_pw/hamilt_stodft/sto_tool.h index 4a463f5730..9920c8db22 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_tool.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_tool.h @@ -4,7 +4,7 @@ #include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" #include "module_hamilt_pw/hamilt_stodft/sto_wf.h" #include "source_base/module_device/memory_op.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" /** * @brief Check if Emin and Emax are converged diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h index 4eb2739d99..5146ff7f56 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h @@ -3,7 +3,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" //---------------------------------------------- // Generate stochastic wave functions diff --git a/source/module_io/berryphase.h b/source/module_io/berryphase.h index 36438d9225..d4befd298d 100644 --- a/source/module_io/berryphase.h +++ b/source/module_io/berryphase.h @@ -7,7 +7,7 @@ //#include "source_basis/module_pw/pw_basis.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_basis/module_ao/parallel_orbitals.h" class berryphase diff --git a/source/module_io/cal_pdos_gamma.h b/source/module_io/cal_pdos_gamma.h index 4bea0df932..5a8fc42f0b 100644 --- a/source/module_io/cal_pdos_gamma.h +++ b/source/module_io/cal_pdos_gamma.h @@ -3,7 +3,7 @@ #include "source_base/matrix.h" #include "source_cell/klist.h" // use K_Vectors -#include "module_psi/psi.h" // use psi::Psi +#include "source_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals diff --git a/source/module_io/cal_pdos_multik.h b/source/module_io/cal_pdos_multik.h index 04bddea371..0b99e14ce3 100644 --- a/source/module_io/cal_pdos_multik.h +++ b/source/module_io/cal_pdos_multik.h @@ -3,7 +3,7 @@ #include "source_base/matrix.h" #include "source_cell/klist.h" // use K_Vectors -#include "module_psi/psi.h" // use psi::Psi +#include "source_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals diff --git a/source/module_io/ctrl_output_lcao.h b/source/module_io/ctrl_output_lcao.h index 540d4b7ac9..fd65d533af 100644 --- a/source/module_io/ctrl_output_lcao.h +++ b/source/module_io/ctrl_output_lcao.h @@ -6,7 +6,7 @@ #include "source_cell/unitcell.h" // use UnitCell #include "source_cell/klist.h" // use K_Vectors #include "source_estate/elecstate_lcao.h" // use elecstate::ElecStateLCAO -#include "module_psi/psi.h" // use Psi +#include "source_psi/psi.h" // use Psi #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO #include "source_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle #include "module_hamilt_lcao/module_gint/gint_k.h" // use Gint_k diff --git a/source/module_io/get_pchg_lcao.h b/source/module_io/get_pchg_lcao.h index 36cbe29f86..5933b43a8d 100644 --- a/source/module_io/get_pchg_lcao.h +++ b/source/module_io/get_pchg_lcao.h @@ -7,7 +7,7 @@ #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include #include diff --git a/source/module_io/get_pchg_pw.h b/source/module_io/get_pchg_pw.h index 86c3364a06..ccb341f41f 100644 --- a/source/module_io/get_pchg_pw.h +++ b/source/module_io/get_pchg_pw.h @@ -11,7 +11,7 @@ #include "source_estate/module_charge/charge.h" #include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include #include diff --git a/source/module_io/get_wf_lcao.h b/source/module_io/get_wf_lcao.h index f4069af68d..e7451eb876 100644 --- a/source/module_io/get_wf_lcao.h +++ b/source/module_io/get_wf_lcao.h @@ -7,7 +7,7 @@ #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include class Get_wf_lcao diff --git a/source/module_io/get_wf_pw.h b/source/module_io/get_wf_pw.h index 28cd2dcfbf..cf6131e8de 100644 --- a/source/module_io/get_wf_pw.h +++ b/source/module_io/get_wf_pw.h @@ -10,7 +10,7 @@ #include "source_estate/elecstate.h" #include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include #include diff --git a/source/module_io/numerical_basis.h b/source/module_io/numerical_basis.h index fa29ad6b29..4b9097827d 100644 --- a/source/module_io/numerical_basis.h +++ b/source/module_io/numerical_basis.h @@ -18,7 +18,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" //========================================================== // CLASS : // NAME : Numerical_Basis diff --git a/source/module_io/numerical_descriptor.h b/source/module_io/numerical_descriptor.h index 57c77b7f31..7c50c616a1 100644 --- a/source/module_io/numerical_descriptor.h +++ b/source/module_io/numerical_descriptor.h @@ -9,7 +9,7 @@ #include "../source_base/intarray.h" #include "../source_base/complexmatrix.h" #include "bessel_basis.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" //========================================================== // CLASS : // NAME : Numerical_Descriptor diff --git a/source/module_io/read_wfc_nao.h b/source/module_io/read_wfc_nao.h index 1b916263ae..370071f04b 100644 --- a/source/module_io/read_wfc_nao.h +++ b/source/module_io/read_wfc_nao.h @@ -2,7 +2,7 @@ #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_IO_READ_WFC_NAO_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_estate/elecstate.h" // mohan add 2010-09-09 diff --git a/source/module_io/td_current_io.h b/source/module_io/td_current_io.h index d8bc497467..5f1424c3b8 100644 --- a/source/module_io/td_current_io.h +++ b/source/module_io/td_current_io.h @@ -4,7 +4,7 @@ #include "source_basis/module_nao/two_center_bundle.h" #include "source_estate/elecstate_lcao.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" namespace ModuleIO { diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index 7580e71a46..d8b9f5f933 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -251,7 +251,7 @@ add_test( AddTest( TARGET MODULE_IO_read_wfc_nao_test LIBS parameter ${math_libs} base device - SOURCES read_wfc_nao_test.cpp ../read_wfc_nao.cpp ../../module_psi/psi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp + SOURCES read_wfc_nao_test.cpp ../read_wfc_nao.cpp ../../source_psi/psi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ) add_test( diff --git a/source/module_io/test/read_wf2rho_pw_test.cpp b/source/module_io/test/read_wf2rho_pw_test.cpp index b71245c65e..29273f37c4 100644 --- a/source/module_io/test/read_wf2rho_pw_test.cpp +++ b/source/module_io/test/read_wf2rho_pw_test.cpp @@ -14,7 +14,7 @@ #include "module_io/write_wfc_pw.h" #include "module_io/filename.h" // mohan add 2025-05-17 #include "module_parameter/parameter.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #ifdef __MPI #include "source_base/parallel_global.h" diff --git a/source/module_io/to_wannier90.h b/source/module_io/to_wannier90.h index 942c3f15aa..004222b4bb 100644 --- a/source/module_io/to_wannier90.h +++ b/source/module_io/to_wannier90.h @@ -16,7 +16,7 @@ #include "source_base/matrix3.h" #include "source_cell/klist.h" #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/parallel_common.h" #include "source_base/parallel_reduce.h" diff --git a/source/module_io/to_wannier90_lcao.h b/source/module_io/to_wannier90_lcao.h index 4c93bea81a..bb5bce9377 100644 --- a/source/module_io/to_wannier90_lcao.h +++ b/source/module_io/to_wannier90_lcao.h @@ -24,7 +24,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb.h" #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "single_R_io.h" #include "to_wannier90.h" diff --git a/source/module_io/to_wannier90_lcao_in_pw.cpp b/source/module_io/to_wannier90_lcao_in_pw.cpp index af7180b179..38dcfec94a 100644 --- a/source/module_io/to_wannier90_lcao_in_pw.cpp +++ b/source/module_io/to_wannier90_lcao_in_pw.cpp @@ -9,7 +9,7 @@ #include "source_base/parallel_reduce.h" #include "binstream.h" -#include "module_psi/psi_initializer_nao.h" +#include "source_psi/psi_initializer_nao.h" #ifdef __LCAO toWannier90_LCAO_IN_PW::toWannier90_LCAO_IN_PW( const bool &out_wannier_mmn, diff --git a/source/module_io/to_wannier90_lcao_in_pw.h b/source/module_io/to_wannier90_lcao_in_pw.h index 18e61e156a..4557b2338b 100644 --- a/source/module_io/to_wannier90_lcao_in_pw.h +++ b/source/module_io/to_wannier90_lcao_in_pw.h @@ -18,7 +18,7 @@ #include "source_cell/klist.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "single_R_io.h" #include "to_wannier90.h" #include "to_wannier90_pw.h" @@ -32,7 +32,7 @@ #ifdef __LCAO #include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" -#include "module_psi/psi_initializer.h" +#include "source_psi/psi_initializer.h" class toWannier90_LCAO_IN_PW : public toWannier90_PW { diff --git a/source/module_io/to_wannier90_pw.h b/source/module_io/to_wannier90_pw.h index 63543ee9ce..3d3f8f07b7 100644 --- a/source/module_io/to_wannier90_pw.h +++ b/source/module_io/to_wannier90_pw.h @@ -17,7 +17,7 @@ #include "source_base/matrix3.h" #include "source_cell/klist.h" #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" class toWannier90_PW : public toWannier90 { diff --git a/source/module_io/unk_overlap_pw.h b/source/module_io/unk_overlap_pw.h index 973904f6cf..d781159706 100644 --- a/source/module_io/unk_overlap_pw.h +++ b/source/module_io/unk_overlap_pw.h @@ -13,7 +13,7 @@ #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" class unkOverlap_pw { diff --git a/source/module_io/write_dos_lcao.h b/source/module_io/write_dos_lcao.h index 6315887d66..3bc7e7c5ab 100644 --- a/source/module_io/write_dos_lcao.h +++ b/source/module_io/write_dos_lcao.h @@ -3,7 +3,7 @@ #include "source_base/matrix.h" // use matrix #include "source_cell/klist.h" // use K_Vectors -#include "module_psi/psi.h" // use psi::Psi +#include "source_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals #include "source_estate/fp_energy.h" // use elecstate::efermi diff --git a/source/module_io/write_proj_band_lcao.h b/source/module_io/write_proj_band_lcao.h index ecedfbe638..1a1f77503a 100644 --- a/source/module_io/write_proj_band_lcao.h +++ b/source/module_io/write_proj_band_lcao.h @@ -5,7 +5,7 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" #include "source_estate/elecstate.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/module_io/write_vxc.hpp b/source/module_io/write_vxc.hpp index d4de7fd7a0..6f6e6ebc6d 100644 --- a/source/module_io/write_vxc.hpp +++ b/source/module_io/write_vxc.hpp @@ -6,7 +6,7 @@ #include "source_base/scalapack_connector.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "module_io/write_HS.h" #include "module_io/filename.h" // use filename_output function diff --git a/source/module_io/write_vxc_lip.hpp b/source/module_io/write_vxc_lip.hpp index a2e6cabaf6..71142d1d27 100644 --- a/source/module_io/write_vxc_lip.hpp +++ b/source/module_io/write_vxc_lip.hpp @@ -4,7 +4,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/module_container/base/third_party/blas.h" #include "module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_cell/unitcell.h" #include "source_cell/klist.h" #include "source_estate/module_pot/potential_new.h" diff --git a/source/module_io/write_wfc_nao.h b/source/module_io/write_wfc_nao.h index feb1ff3d3f..48284d9911 100644 --- a/source/module_io/write_wfc_nao.h +++ b/source/module_io/write_wfc_nao.h @@ -2,7 +2,7 @@ #define WRITE_WFC_NAO_H #include "source_base/matrix.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/vector3.h" #include diff --git a/source/module_io/write_wfc_pw.h b/source/module_io/write_wfc_pw.h index 878952fcaf..b149741f17 100644 --- a/source/module_io/write_wfc_pw.h +++ b/source/module_io/write_wfc_pw.h @@ -2,7 +2,7 @@ #define WRITE_WFC_PW_H #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" namespace ModuleIO { diff --git a/source/module_io/write_wfc_r.h b/source/module_io/write_wfc_r.h index 574a25ace1..f952c21603 100644 --- a/source/module_io/write_wfc_r.h +++ b/source/module_io/write_wfc_r.h @@ -13,7 +13,7 @@ #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" namespace ModuleIO { diff --git a/source/module_lr/ao_to_mo_transformer/ao_to_mo.h b/source/module_lr/ao_to_mo_transformer/ao_to_mo.h index e8fd50ab04..b6e87862a8 100644 --- a/source/module_lr/ao_to_mo_transformer/ao_to_mo.h +++ b/source/module_lr/ao_to_mo_transformer/ao_to_mo.h @@ -1,6 +1,6 @@ #pragma once #include -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include #ifdef __MPI #include "source_base/parallel_2d.h" diff --git a/source/module_lr/dm_trans/dm_trans.h b/source/module_lr/dm_trans/dm_trans.h index e905306fad..dfdf11cabf 100644 --- a/source/module_lr/dm_trans/dm_trans.h +++ b/source/module_lr/dm_trans/dm_trans.h @@ -1,7 +1,7 @@ #pragma once // use tensor or basematrix in the future #include -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include #ifdef __MPI #include "source_base/parallel_2d.h" diff --git a/source/module_lr/lr_spectrum.h b/source/module_lr/lr_spectrum.h index 41e079414e..d5a5b0e563 100644 --- a/source/module_lr/lr_spectrum.h +++ b/source/module_lr/lr_spectrum.h @@ -1,7 +1,7 @@ #pragma once #include "source_cell/klist.h" #include "module_lr/utils/gint_template.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_estate/module_dm/density_matrix.h" #include "module_lr/utils/lr_util.h" #include "source_basis/module_nao/two_center_bundle.h" diff --git a/source/module_lr/ri_benchmark/ri_benchmark.h b/source/module_lr/ri_benchmark/ri_benchmark.h index 02bfb3879a..c4f5e741d8 100644 --- a/source/module_lr/ri_benchmark/ri_benchmark.h +++ b/source/module_lr/ri_benchmark/ri_benchmark.h @@ -1,7 +1,7 @@ #ifdef __EXX #pragma once #include "source_cell/unitcell.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace RI_Benchmark diff --git a/source/module_lr/utils/lr_util.h b/source/module_lr/utils/lr_util.h index cdf1776a56..fa7dce0b9b 100644 --- a/source/module_lr/utils/lr_util.h +++ b/source/module_lr/utils/lr_util.h @@ -5,7 +5,7 @@ #include "source_base/matrix.h" #include "source_base/complexmatrix.h" #include "source_base/parallel_2d.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include #include "source_basis/module_pw/pw_basis.h" diff --git a/source/module_lr/utils/lr_util_print.h b/source/module_lr/utils/lr_util_print.h index 80f6a704ec..b269e76e01 100644 --- a/source/module_lr/utils/lr_util_print.h +++ b/source/module_lr/utils/lr_util_print.h @@ -1,6 +1,6 @@ #pragma once #include -#include "module_psi/psi.h" +#include "source_psi/psi.h" #ifdef __EXX #include #endif diff --git a/source/module_rdmft/rdmft.h b/source/module_rdmft/rdmft.h index 915ca6a7bd..aa742b7a03 100644 --- a/source/module_rdmft/rdmft.h +++ b/source/module_rdmft/rdmft.h @@ -7,7 +7,7 @@ #include "module_parameter/parameter.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/matrix.h" #include "source_base/parallel_2d.h" diff --git a/source/module_rdmft/rdmft_pot.cpp b/source/module_rdmft/rdmft_pot.cpp index 5d09d9f822..010245107b 100644 --- a/source/module_rdmft/rdmft_pot.cpp +++ b/source/module_rdmft/rdmft_pot.cpp @@ -5,7 +5,7 @@ #include "rdmft.h" #include "module_rdmft/rdmft_tools.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_estate/module_dm/cal_dm_psi.h" #ifdef __EXX diff --git a/source/module_rdmft/rdmft_tools.h b/source/module_rdmft/rdmft_tools.h index d808c3f114..913dd42a5d 100644 --- a/source/module_rdmft/rdmft_tools.h +++ b/source/module_rdmft/rdmft_tools.h @@ -5,7 +5,7 @@ #ifndef RDMFT_TOOLS_H #define RDMFT_TOOLS_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/matrix.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" diff --git a/source/module_ri/exx_lip.hpp b/source/module_ri/exx_lip.hpp index 05b6000146..e40a3b9264 100644 --- a/source/module_ri/exx_lip.hpp +++ b/source/module_ri/exx_lip.hpp @@ -20,7 +20,7 @@ #include "source_estate/elecstate.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/module_symmetry/symmetry.h" -#include "module_psi/psi_init.h" +#include "source_psi/psi_init.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "source_base/tool_title.h" #include "source_base/timer.h" diff --git a/source/source_base/kernels/cuda/math_kernel_op.cu b/source/source_base/kernels/cuda/math_kernel_op.cu index 9d3aa6f319..415ec9f12a 100644 --- a/source/source_base/kernels/cuda/math_kernel_op.cu +++ b/source/source_base/kernels/cuda/math_kernel_op.cu @@ -1,6 +1,6 @@ #include "source_base/module_device/memory_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/tool_quit.h" #include diff --git a/source/source_base/kernels/math_ylm_op.h b/source/source_base/kernels/math_ylm_op.h index a3c0ef205e..5fbfc51797 100644 --- a/source/source_base/kernels/math_ylm_op.h +++ b/source/source_base/kernels/math_ylm_op.h @@ -1,7 +1,7 @@ #ifndef MODULE_BASE_MATH_MULTI_DEVICE_H #define MODULE_BASE_MATH_MULTI_DEVICE_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace ModuleBase { diff --git a/source/source_base/kernels/rocm/math_kernel_op.hip.cu b/source/source_base/kernels/rocm/math_kernel_op.hip.cu index 28c742ff07..8eb87988c8 100644 --- a/source/source_base/kernels/rocm/math_kernel_op.hip.cu +++ b/source/source_base/kernels/rocm/math_kernel_op.hip.cu @@ -1,6 +1,6 @@ #include "source_base/module_device/memory_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/tool_quit.h" #include diff --git a/source/source_base/test/math_ylmreal_test.cpp b/source/source_base/test/math_ylmreal_test.cpp index 0ecd1badd0..b132889645 100644 --- a/source/source_base/test/math_ylmreal_test.cpp +++ b/source/source_base/test/math_ylmreal_test.cpp @@ -4,7 +4,7 @@ #include"../matrix.h" #include"gtest/gtest.h" #include -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/array_pool.h" #define doublethreshold 1e-12 diff --git a/source/source_basis/module_pw/kernels/pw_op.h b/source/source_basis/module_pw/kernels/pw_op.h index 6221c8b68c..32183b6bf7 100644 --- a/source/source_basis/module_pw/kernels/pw_op.h +++ b/source/source_basis/module_pw/kernels/pw_op.h @@ -1,7 +1,7 @@ #ifndef MODULE_PW_MULTI_DEVICE_H #define MODULE_PW_MULTI_DEVICE_H -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include namespace ModulePW { diff --git a/source/source_basis/module_pw/pw_basis_k.h b/source/source_basis/module_pw/pw_basis_k.h index a65db77ca2..b87da9ca0f 100644 --- a/source/source_basis/module_pw/pw_basis_k.h +++ b/source/source_basis/module_pw/pw_basis_k.h @@ -2,7 +2,7 @@ #define PWBASISK_H #include "pw_basis.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/module_device/device.h" namespace ModulePW { diff --git a/source/source_esolver/esolver_ks.h b/source/source_esolver/esolver_ks.h index da0334fe9c..73c23e8d13 100644 --- a/source/source_esolver/esolver_ks.h +++ b/source/source_esolver/esolver_ks.h @@ -13,7 +13,7 @@ // for charge mixing #include "source_estate/module_charge/charge_mixing.h" // for electronic wave functions -#include "module_psi/psi.h" +#include "source_psi/psi.h" // for Hamiltonian #include "module_hamilt_general/hamilt.h" diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 5476cfeddc..101d66b8c2 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -28,7 +28,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" #include "module_parameter/parameter.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" //-----force& stress------------------- #include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" diff --git a/source/source_esolver/esolver_ks_lcao_tddft.h b/source/source_esolver/esolver_ks_lcao_tddft.h index 25ed68bcc5..d3a7780c68 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.h +++ b/source/source_esolver/esolver_ks_lcao_tddft.h @@ -4,7 +4,7 @@ #include "esolver_ks_lcao.h" #include "source_base/scalapack_connector.h" // Cpxgemr2d #include "module_hamilt_lcao/hamilt_lcaodft/record_adj.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_ks_pw.h b/source/source_esolver/esolver_ks_pw.h index adc48dae30..bc9351be79 100644 --- a/source/source_esolver/esolver_ks_pw.h +++ b/source/source_esolver/esolver_ks_pw.h @@ -2,7 +2,7 @@ #define ESOLVER_KS_PW_H #include "./esolver_ks.h" #include "module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h" -#include "module_psi/psi_init.h" +#include "source_psi/psi_init.h" #include "module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/source_esolver/esolver_of.h b/source/source_esolver/esolver_of.h index 87c604f8d3..501d9fb22f 100644 --- a/source/source_esolver/esolver_of.h +++ b/source/source_esolver/esolver_of.h @@ -10,7 +10,7 @@ #include "module_hamilt_pw/hamilt_ofdft/kedf_vw.h" #include "module_hamilt_pw/hamilt_ofdft/kedf_wt.h" #include "module_hamilt_pw/hamilt_ofdft/kedf_ml.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" namespace ModuleESolver { diff --git a/source/source_estate/elecstate.h b/source/source_estate/elecstate.h index a317dfe341..c835b27543 100644 --- a/source/source_estate/elecstate.h +++ b/source/source_estate/elecstate.h @@ -5,7 +5,7 @@ #include "source_cell/klist.h" #include "source_estate/module_charge/charge.h" #include "module_parameter/parameter.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "module_pot/potential_new.h" namespace elecstate diff --git a/source/source_estate/kernels/elecstate_op.h b/source/source_estate/kernels/elecstate_op.h index 8ecfbced53..d0e4ba1163 100644 --- a/source/source_estate/kernels/elecstate_op.h +++ b/source/source_estate/kernels/elecstate_op.h @@ -4,7 +4,7 @@ #ifndef source_estate_ELECSTATE_MULTI_DEVICE_H #define source_estate_ELECSTATE_MULTI_DEVICE_H #include -#include "module_psi/psi.h" +#include "source_psi/psi.h" namespace elecstate{ diff --git a/source/source_estate/math_tools.h b/source/source_estate/math_tools.h index 70560c8ced..557309ae87 100644 --- a/source/source_estate/math_tools.h +++ b/source/source_estate/math_tools.h @@ -2,7 +2,7 @@ #include "source_base/complexmatrix.h" #include "source_base/matrix.h" #include "source_base/scalapack_connector.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/timer.h" #ifdef __MPI diff --git a/source/source_estate/module_dm/cal_dm_psi.cpp b/source/source_estate/module_dm/cal_dm_psi.cpp index 47d733b1e9..9253bd908d 100644 --- a/source/source_estate/module_dm/cal_dm_psi.cpp +++ b/source/source_estate/module_dm/cal_dm_psi.cpp @@ -4,7 +4,7 @@ #include "source_base/blas_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" namespace elecstate { diff --git a/source/source_estate/test/CMakeLists.txt b/source/source_estate/test/CMakeLists.txt index 090bac0cd8..92e7a95264 100644 --- a/source/source_estate/test/CMakeLists.txt +++ b/source/source_estate/test/CMakeLists.txt @@ -44,7 +44,7 @@ AddTest( AddTest( TARGET elecstate_base LIBS parameter ${math_libs} base device - SOURCES elecstate_base_test.cpp ../elecstate.cpp ../elecstate_tools.cpp ../occupy.cpp ../../module_psi/psi.cpp + SOURCES elecstate_base_test.cpp ../elecstate.cpp ../elecstate_tools.cpp ../occupy.cpp ../../source_psi/psi.cpp ) AddTest( @@ -55,8 +55,8 @@ AddTest( ../elecstate_pw_cal_tau.cpp ../elecstate.cpp ../occupy.cpp - ../../module_psi/psi.cpp - # ../../module_psi/kernels/psi_memory_op.cpp + ../../source_psi/psi.cpp + # ../../source_psi/kernels/psi_memory_op.cpp ../../source_base/module_device/memory_op.cpp ) diff --git a/source/source_hsolver/diago_iter_assist.h b/source/source_hsolver/diago_iter_assist.h index 97520dcfe5..7d9b71b5ff 100644 --- a/source/source_hsolver/diago_iter_assist.h +++ b/source/source_hsolver/diago_iter_assist.h @@ -4,7 +4,7 @@ #include "source_base/complexmatrix.h" #include "source_base/macros.h" #include "module_hamilt_general/hamilt.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" namespace hsolver { diff --git a/source/source_hsolver/diago_scalapack.h b/source/source_hsolver/diago_scalapack.h index edaa918276..2919b3028f 100644 --- a/source/source_hsolver/diago_scalapack.h +++ b/source/source_hsolver/diago_scalapack.h @@ -14,7 +14,7 @@ #include "source_base/macros.h" // GetRealType #include "module_hamilt_general/hamilt.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_base/complexmatrix.h" #include "source_base/matrix.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/source_hsolver/hsolver_pw.cpp b/source/source_hsolver/hsolver_pw.cpp index 11529b4bf4..1abd7ee442 100644 --- a/source/source_hsolver/hsolver_pw.cpp +++ b/source/source_hsolver/hsolver_pw.cpp @@ -12,7 +12,7 @@ #include "source_hsolver/diago_david.h" #include "source_hsolver/diago_iter_assist.h" #include "module_parameter/parameter.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "source_estate/elecstate_tools.h" diff --git a/source/source_hsolver/test/diago_bpcg_test.cpp b/source/source_hsolver/test/diago_bpcg_test.cpp index a1ebe9399b..adcca39df7 100644 --- a/source/source_hsolver/test/diago_bpcg_test.cpp +++ b/source/source_hsolver/test/diago_bpcg_test.cpp @@ -1,7 +1,7 @@ #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_iter_assist.h" diff --git a/source/source_hsolver/test/diago_cg_float_test.cpp b/source/source_hsolver/test/diago_cg_float_test.cpp index addf62b314..479b41e1d9 100644 --- a/source/source_hsolver/test/diago_cg_float_test.cpp +++ b/source/source_hsolver/test/diago_cg_float_test.cpp @@ -5,7 +5,7 @@ #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" diff --git a/source/source_hsolver/test/diago_cg_real_test.cpp b/source/source_hsolver/test/diago_cg_real_test.cpp index af3c3c895f..3d1aa6e665 100644 --- a/source/source_hsolver/test/diago_cg_real_test.cpp +++ b/source/source_hsolver/test/diago_cg_real_test.cpp @@ -5,7 +5,7 @@ #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" diff --git a/source/source_hsolver/test/diago_cg_test.cpp b/source/source_hsolver/test/diago_cg_test.cpp index 8dc7f2dcb4..0df183dbf5 100644 --- a/source/source_hsolver/test/diago_cg_test.cpp +++ b/source/source_hsolver/test/diago_cg_test.cpp @@ -5,7 +5,7 @@ #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" diff --git a/source/source_hsolver/test/diago_david_float_test.cpp b/source/source_hsolver/test/diago_david_float_test.cpp index bffaf803e9..b1709b63ff 100644 --- a/source/source_hsolver/test/diago_david_float_test.cpp +++ b/source/source_hsolver/test/diago_david_float_test.cpp @@ -2,7 +2,7 @@ #include"source_hsolver/diago_iter_assist.h" #include"module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include"diago_mock.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" diff --git a/source/source_hsolver/test/diago_david_real_test.cpp b/source/source_hsolver/test/diago_david_real_test.cpp index 7cbc220bd8..67aa0c246f 100644 --- a/source/source_hsolver/test/diago_david_real_test.cpp +++ b/source/source_hsolver/test/diago_david_real_test.cpp @@ -2,7 +2,7 @@ #include"source_hsolver/diago_iter_assist.h" #include"module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include"diago_mock.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" diff --git a/source/source_hsolver/test/diago_david_test.cpp b/source/source_hsolver/test/diago_david_test.cpp index 01fa803c32..376ab7fa06 100644 --- a/source/source_hsolver/test/diago_david_test.cpp +++ b/source/source_hsolver/test/diago_david_test.cpp @@ -2,7 +2,7 @@ #include"source_hsolver/diago_iter_assist.h" #include"module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include"diago_mock.h" -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" diff --git a/source/module_psi/CMakeLists.txt b/source/source_psi/CMakeLists.txt similarity index 100% rename from source/module_psi/CMakeLists.txt rename to source/source_psi/CMakeLists.txt diff --git a/source/module_psi/psi.cpp b/source/source_psi/psi.cpp similarity index 100% rename from source/module_psi/psi.cpp rename to source/source_psi/psi.cpp diff --git a/source/module_psi/psi.h b/source/source_psi/psi.h similarity index 100% rename from source/module_psi/psi.h rename to source/source_psi/psi.h diff --git a/source/module_psi/psi_init.cpp b/source/source_psi/psi_init.cpp similarity index 97% rename from source/module_psi/psi_init.cpp rename to source/source_psi/psi_init.cpp index 9ce688fbf1..980a30c631 100644 --- a/source/module_psi/psi_init.cpp +++ b/source/source_psi/psi_init.cpp @@ -7,12 +7,12 @@ #include "source_base/tool_quit.h" #include "source_hsolver/diago_iter_assist.h" #include "module_parameter/parameter.h" -#include "module_psi/psi_initializer_atomic.h" -#include "module_psi/psi_initializer_atomic_random.h" -#include "module_psi/psi_initializer_file.h" -#include "module_psi/psi_initializer_nao.h" -#include "module_psi/psi_initializer_nao_random.h" -#include "module_psi/psi_initializer_random.h" +#include "source_psi/psi_initializer_atomic.h" +#include "source_psi/psi_initializer_atomic_random.h" +#include "source_psi/psi_initializer_file.h" +#include "source_psi/psi_initializer_nao.h" +#include "source_psi/psi_initializer_nao_random.h" +#include "source_psi/psi_initializer_random.h" namespace psi { diff --git a/source/module_psi/psi_init.h b/source/source_psi/psi_init.h similarity index 98% rename from source/module_psi/psi_init.h rename to source/source_psi/psi_init.h index bf93e534d0..e1a43f2fb3 100644 --- a/source/module_psi/psi_init.h +++ b/source/source_psi/psi_init.h @@ -1,7 +1,7 @@ #ifndef PSI_INIT_H #define PSI_INIT_H #include "module_hamilt_general/hamilt.h" -#include "module_psi/psi_initializer.h" +#include "source_psi/psi_initializer.h" namespace psi { diff --git a/source/module_psi/psi_initializer.cpp b/source/source_psi/psi_initializer.cpp similarity index 100% rename from source/module_psi/psi_initializer.cpp rename to source/source_psi/psi_initializer.cpp diff --git a/source/module_psi/psi_initializer.h b/source/source_psi/psi_initializer.h similarity index 99% rename from source/module_psi/psi_initializer.h rename to source/source_psi/psi_initializer.h index 01dbe11fff..52e8a1c0a0 100644 --- a/source/module_psi/psi_initializer.h +++ b/source/source_psi/psi_initializer.h @@ -4,7 +4,7 @@ #include "source_basis/module_pw/pw_basis_k.h" // for kpoint related data structure #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_psi/psi.h" // for psi data structure +#include "source_psi/psi.h" // for psi data structure // smart pointer for auto-memory management #include // numerical algorithm support diff --git a/source/module_psi/psi_initializer_atomic.cpp b/source/source_psi/psi_initializer_atomic.cpp similarity index 100% rename from source/module_psi/psi_initializer_atomic.cpp rename to source/source_psi/psi_initializer_atomic.cpp diff --git a/source/module_psi/psi_initializer_atomic.h b/source/source_psi/psi_initializer_atomic.h similarity index 100% rename from source/module_psi/psi_initializer_atomic.h rename to source/source_psi/psi_initializer_atomic.h diff --git a/source/module_psi/psi_initializer_atomic_random.cpp b/source/source_psi/psi_initializer_atomic_random.cpp similarity index 100% rename from source/module_psi/psi_initializer_atomic_random.cpp rename to source/source_psi/psi_initializer_atomic_random.cpp diff --git a/source/module_psi/psi_initializer_atomic_random.h b/source/source_psi/psi_initializer_atomic_random.h similarity index 100% rename from source/module_psi/psi_initializer_atomic_random.h rename to source/source_psi/psi_initializer_atomic_random.h diff --git a/source/module_psi/psi_initializer_file.cpp b/source/source_psi/psi_initializer_file.cpp similarity index 100% rename from source/module_psi/psi_initializer_file.cpp rename to source/source_psi/psi_initializer_file.cpp diff --git a/source/module_psi/psi_initializer_file.h b/source/source_psi/psi_initializer_file.h similarity index 100% rename from source/module_psi/psi_initializer_file.h rename to source/source_psi/psi_initializer_file.h diff --git a/source/module_psi/psi_initializer_nao.cpp b/source/source_psi/psi_initializer_nao.cpp similarity index 100% rename from source/module_psi/psi_initializer_nao.cpp rename to source/source_psi/psi_initializer_nao.cpp diff --git a/source/module_psi/psi_initializer_nao.h b/source/source_psi/psi_initializer_nao.h similarity index 100% rename from source/module_psi/psi_initializer_nao.h rename to source/source_psi/psi_initializer_nao.h diff --git a/source/module_psi/psi_initializer_nao_random.cpp b/source/source_psi/psi_initializer_nao_random.cpp similarity index 100% rename from source/module_psi/psi_initializer_nao_random.cpp rename to source/source_psi/psi_initializer_nao_random.cpp diff --git a/source/module_psi/psi_initializer_nao_random.h b/source/source_psi/psi_initializer_nao_random.h similarity index 100% rename from source/module_psi/psi_initializer_nao_random.h rename to source/source_psi/psi_initializer_nao_random.h diff --git a/source/module_psi/psi_initializer_random.cpp b/source/source_psi/psi_initializer_random.cpp similarity index 100% rename from source/module_psi/psi_initializer_random.cpp rename to source/source_psi/psi_initializer_random.cpp diff --git a/source/module_psi/psi_initializer_random.h b/source/source_psi/psi_initializer_random.h similarity index 100% rename from source/module_psi/psi_initializer_random.h rename to source/source_psi/psi_initializer_random.h diff --git a/source/module_psi/test/CMakeLists.txt b/source/source_psi/test/CMakeLists.txt similarity index 90% rename from source/module_psi/test/CMakeLists.txt rename to source/source_psi/test/CMakeLists.txt index ebeb69b65e..fb843784af 100644 --- a/source/module_psi/test/CMakeLists.txt +++ b/source/source_psi/test/CMakeLists.txt @@ -1,5 +1,5 @@ AddTest( - TARGET MODULE_PSI_Unittests + TARGET source_psi_Unittests LIBS parameter ${math_libs} base device SOURCES psi_test.cpp @@ -8,7 +8,7 @@ AddTest( if(ENABLE_LCAO) AddTest( - TARGET MODULE_PSI_initializer_unit_test + TARGET source_psi_initializer_unit_test LIBS parameter ${math_libs} base device psi psi_initializer planewave SOURCES psi_initializer_unit_test.cpp diff --git a/source/module_psi/test/psi_initializer_unit_test.cpp b/source/source_psi/test/psi_initializer_unit_test.cpp similarity index 100% rename from source/module_psi/test/psi_initializer_unit_test.cpp rename to source/source_psi/test/psi_initializer_unit_test.cpp diff --git a/source/module_psi/test/psi_test.cpp b/source/source_psi/test/psi_test.cpp similarity index 99% rename from source/module_psi/test/psi_test.cpp rename to source/source_psi/test/psi_test.cpp index 598cbe21bd..532d308cf2 100644 --- a/source/module_psi/test/psi_test.cpp +++ b/source/source_psi/test/psi_test.cpp @@ -1,4 +1,4 @@ -#include "module_psi/psi.h" +#include "source_psi/psi.h" #include diff --git a/source/module_psi/test/support/KPT b/source/source_psi/test/support/KPT similarity index 100% rename from source/module_psi/test/support/KPT rename to source/source_psi/test/support/KPT diff --git a/source/module_psi/test/support/STRU b/source/source_psi/test/support/STRU similarity index 100% rename from source/module_psi/test/support/STRU rename to source/source_psi/test/support/STRU diff --git a/source/module_psi/test/support/Si_NCSR_ONCVPSP_v0.5_dojo.upf b/source/source_psi/test/support/Si_NCSR_ONCVPSP_v0.5_dojo.upf similarity index 100% rename from source/module_psi/test/support/Si_NCSR_ONCVPSP_v0.5_dojo.upf rename to source/source_psi/test/support/Si_NCSR_ONCVPSP_v0.5_dojo.upf diff --git a/source/module_psi/test/support/Si_gga_8au_60Ry_2s2p1d.orb b/source/source_psi/test/support/Si_gga_8au_60Ry_2s2p1d.orb similarity index 100% rename from source/module_psi/test/support/Si_gga_8au_60Ry_2s2p1d.orb rename to source/source_psi/test/support/Si_gga_8au_60Ry_2s2p1d.orb diff --git a/source/module_psi/test/support/atomic_new b/source/source_psi/test/support/atomic_new similarity index 100% rename from source/module_psi/test/support/atomic_new rename to source/source_psi/test/support/atomic_new diff --git a/source/module_psi/test/support/nao_new b/source/source_psi/test/support/nao_new similarity index 100% rename from source/module_psi/test/support/nao_new rename to source/source_psi/test/support/nao_new diff --git a/source/module_psi/test/support/random_new b/source/source_psi/test/support/random_new similarity index 100% rename from source/module_psi/test/support/random_new rename to source/source_psi/test/support/random_new From d95e38f9a80d4695d35d84c531e11f04ccb230bb Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Wed, 25 Jun 2025 12:42:52 +0800 Subject: [PATCH 3/4] Rename module_hamilt_pw to source_pw --- docs/CONTRIBUTING.md | 2 +- source/CMakeLists.txt | 62 +++++++++---------- source/Makefile | 6 +- source/Makefile.Objects | 14 ++--- .../module_ewald/H_Ewald_pw.cpp | 2 +- .../module_ewald/H_Ewald_pw.h | 4 +- .../module_surchem/cal_pseudo.cpp | 2 +- .../module_surchem/surchem.h | 4 +- .../module_surchem/test/CMakeLists.txt | 10 +-- .../module_surchem/test/setcell.h | 4 +- .../module_xc/xc_functional.cpp | 2 +- .../module_xc/xc_functional_libxc.cpp | 2 +- .../xc_functional_libxc_wrapper_tauxc.cpp | 2 +- .../module_xc/xc_functional_wrapper_gcxc.cpp | 2 +- .../hamilt_lcaodft/FORCE_STRESS.cpp | 2 +- .../hamilt_lcaodft/FORCE_STRESS.h | 6 +- .../hamilt_lcaodft/FORCE_gamma.cpp | 2 +- .../hamilt_lcaodft/FORCE_k.cpp | 2 +- .../hamilt_lcaodft/LCAO_allocate.cpp | 2 +- .../hamilt_lcaodft/LCAO_init_basis.cpp | 2 +- .../hamilt_lcaodft/grid_init.cpp | 2 +- .../hamilt_lcaodft/hamilt_lcao.cpp | 2 +- .../operator_lcao/meta_lcao.cpp | 2 +- .../operator_lcao/op_dftu_lcao.cpp | 2 +- .../operator_lcao/op_exx_lcao.hpp | 2 +- .../operator_lcao/td_ekinetic_lcao.cpp | 2 +- .../operator_lcao/td_nonlocal_lcao.cpp | 2 +- .../hamilt_lcaodft/record_adj.cpp | 2 +- .../hamilt_lcaodft/spar_dh.h | 2 +- .../hamilt_lcaodft/spar_st.cpp | 2 +- .../hamilt_lcaodft/spar_u.cpp | 2 +- .../hamilt_lcaodft/spar_u.h | 2 +- .../hamilt_lcaodft/wavefunc_in_pw.cpp | 4 +- .../hamilt_lcaodft/wavefunc_in_pw.h | 2 +- .../module_deepks/LCAO_deepks.cpp | 2 +- .../module_deepks/test/CMakeLists.txt | 2 +- .../module_deepks/test/Makefile | 2 +- .../module_deepks/test/klist.h | 2 +- .../module_deltaspin/cal_mw.cpp | 2 +- .../module_deltaspin/cal_mw_from_lambda.cpp | 2 +- .../module_hamilt_lcao/module_dftu/dftu.cpp | 2 +- .../module_dftu/dftu_folding.cpp | 2 +- .../module_dftu/dftu_force.cpp | 2 +- .../module_dftu/dftu_hamilt.cpp | 2 +- .../module_dftu/dftu_io.cpp | 2 +- .../module_dftu/dftu_occup.cpp | 2 +- .../module_dftu/dftu_pw.cpp | 2 +- .../module_dftu/dftu_tools.cpp | 2 +- .../module_dftu/dftu_yukawa.cpp | 2 +- .../module_hamilt_lcao/module_gint/gint.cpp | 2 +- .../module_gint/gint_fvl.cpp | 2 +- .../module_gint/gint_gamma_env.cpp | 2 +- .../module_gint/gint_gamma_vl.cpp | 2 +- .../module_gint/gint_k_env.cpp | 2 +- .../module_gint/gint_k_pvdpr.cpp | 2 +- .../module_gint/gint_k_pvpr.cpp | 2 +- .../module_gint/gint_k_sparse1.cpp | 2 +- .../module_gint/gint_rho.cpp | 2 +- .../module_gint/gint_tau.cpp | 2 +- .../module_gint/gint_tools.cpp | 2 +- .../module_gint/gint_vl.cpp | 2 +- .../module_gint/grid_bigcell.cpp | 2 +- .../module_gint/grid_meshcell.cpp | 2 +- .../module_gint/grid_meshk.cpp | 2 +- .../module_gint/grid_technique.cpp | 2 +- .../kernels/cuda/vbatch_matrix_mul.cuh | 2 +- .../module_tddft/evolve_elec.cpp | 2 +- .../module_tddft/evolve_psi.cpp | 2 +- source/module_io/berryphase.cpp | 2 +- source/module_io/bessel_basis.cpp | 2 +- source/module_io/cal_mlkedf_descriptors.h | 2 +- source/module_io/cal_pdos_gamma.cpp | 2 +- source/module_io/cal_pdos_multik.cpp | 2 +- source/module_io/cal_r_overlap_R.cpp | 2 +- source/module_io/cal_test.cpp | 2 +- source/module_io/ctrl_output_lcao.h | 2 +- source/module_io/get_pchg_lcao.cpp | 2 +- source/module_io/get_pchg_lcao.h | 2 +- source/module_io/get_pchg_pw.h | 2 +- source/module_io/get_wf_lcao.cpp | 2 +- source/module_io/get_wf_lcao.h | 2 +- source/module_io/get_wf_pw.h | 2 +- source/module_io/input_conv.cpp | 2 +- source/module_io/numerical_basis.cpp | 2 +- source/module_io/numerical_basis.h | 2 +- source/module_io/numerical_descriptor.cpp | 2 +- source/module_io/read_cube.cpp | 2 +- source/module_io/read_wf2rho_pw.cpp | 2 +- source/module_io/td_current_io.cpp | 2 +- .../module_io/test/for_testing_input_conv.h | 4 +- source/module_io/test/for_testing_klist.h | 6 +- source/module_io/test/read_wf2rho_pw_test.cpp | 2 +- source/module_io/test_serial/rho_io_test.cpp | 2 +- source/module_io/to_wannier90.cpp | 2 +- source/module_io/to_wannier90_lcao.cpp | 2 +- source/module_io/to_wannier90_lcao.h | 2 +- source/module_io/to_wannier90_lcao_in_pw.cpp | 2 +- source/module_io/to_wannier90_lcao_in_pw.h | 2 +- source/module_io/to_wannier90_pw.cpp | 2 +- source/module_io/unk_overlap_lcao.cpp | 2 +- source/module_io/unk_overlap_pw.cpp | 2 +- source/module_io/winput.cpp | 2 +- source/module_io/write_HS.hpp | 2 +- source/module_io/write_HS_R.h | 2 +- source/module_io/write_HS_sparse.cpp | 2 +- source/module_io/write_cube.cpp | 2 +- source/module_io/write_dipole.cpp | 2 +- source/module_io/write_dmr.cpp | 2 +- source/module_io/write_elecstat_pot.cpp | 2 +- source/module_io/write_elf.cpp | 2 +- source/module_io/write_vxc_lip.hpp | 2 +- source/module_io/write_wfc_r.cpp | 2 +- .../operator_casida/operator_lr_hxc.cpp | 2 +- source/module_lr/potentials/pot_hxc_lrtd.cpp | 2 +- source/module_lr/potentials/xc_kernel.h | 2 +- source/module_lr/utils/gint_move.hpp | 2 +- source/module_rdmft/rdmft.cpp | 2 +- source/module_rdmft/rdmft.h | 2 +- source/module_rdmft/rdmft_tools.cpp | 4 +- source/module_rdmft/rdmft_tools.h | 2 +- source/module_relax/bfgs.cpp | 2 +- source/module_relax/lbfgs.cpp | 2 +- source/module_relax/line_search.cpp | 2 +- source/module_relax/relax_driver.cpp | 2 +- source/module_relax/relax_sync.cpp | 2 +- source/module_relax/test/relax_test.h | 2 +- source/module_ri/LRI_CV.hpp | 2 +- source/module_ri/LRI_CV_Tools.hpp | 2 +- source/module_ri/Matrix_Orbs11.cpp | 2 +- source/module_ri/Matrix_Orbs11.hpp | 2 +- source/module_ri/Matrix_Orbs21.cpp | 2 +- source/module_ri/Matrix_Orbs21.hpp | 2 +- source/module_ri/Matrix_Orbs22.cpp | 2 +- source/module_ri/Matrix_Orbs22.hpp | 2 +- source/module_ri/RI_2D_Comm.cpp | 2 +- source/module_ri/RI_2D_Comm.hpp | 2 +- source/module_ri/RI_Util.hpp | 2 +- source/module_ri/conv_coulomb_pot_k.cpp | 2 +- source/module_ri/exx_abfs-construct_orbs.cpp | 2 +- source/module_ri/exx_abfs-io.cpp | 2 +- source/module_ri/exx_abfs-jle.cpp | 2 +- source/module_ri/exx_lip.hpp | 4 +- source/module_ri/exx_opt_orb-print.cpp | 2 +- source/module_ri/exx_opt_orb.cpp | 2 +- .../module_exx_symmetry/symmetry_rotation.cpp | 2 +- .../module_pw/module_fft/fft_cuda.cpp | 2 +- .../module_pw/module_fft/fft_rocm.cpp | 2 +- source/source_cell/bcast_cell.cpp | 2 +- source/source_cell/klist.cpp | 2 +- .../module_neighbor/sltk_grid_driver.h | 2 +- source/source_cell/read_atom_species.cpp | 2 +- source/source_cell/read_atoms.cpp | 2 +- source/source_cell/setup_nonlocal.cpp | 4 +- source/source_cell/test/klist_test.cpp | 6 +- source/source_cell/test/klist_test_para.cpp | 6 +- source/source_esolver/CMakeLists.txt | 4 +- source/source_esolver/esolver_fp.cpp | 2 +- source/source_esolver/esolver_fp.h | 4 +- source/source_esolver/esolver_ks.cpp | 2 +- source/source_esolver/esolver_ks_lcao.cpp | 2 +- .../source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_esolver/esolver_ks_lcaopw.cpp | 12 ++-- source/source_esolver/esolver_ks_pw.cpp | 10 +-- source/source_esolver/esolver_ks_pw.h | 6 +- source/source_esolver/esolver_of.cpp | 6 +- source/source_esolver/esolver_of.h | 10 +-- .../source_esolver/esolver_of_interface.cpp | 2 +- source/source_esolver/esolver_of_tool.cpp | 2 +- source/source_esolver/esolver_sdft_pw.cpp | 8 +-- source/source_esolver/esolver_sdft_pw.h | 8 +-- source/source_esolver/lcao_before_scf.cpp | 2 +- source/source_esolver/lcao_others.cpp | 2 +- source/source_esolver/pw_others.cpp | 10 +-- source/source_estate/elecstate_exx.cpp | 2 +- source/source_estate/elecstate_lcao.cpp | 2 +- source/source_estate/elecstate_pw.h | 2 +- source/source_estate/module_charge/charge.h | 2 +- .../module_charge/charge_extra.h | 4 +- .../module_charge/charge_init.cpp | 4 +- .../module_charge/charge_mixing.cpp | 2 +- .../charge_mixing_preconditioner.cpp | 2 +- .../module_charge/charge_mixing_residual.cpp | 2 +- .../module_charge/charge_mixing_rho.cpp | 2 +- .../module_charge/symmetry_rho.h | 2 +- .../module_charge/symmetry_rhog.cpp | 2 +- .../source_estate/module_pot/H_TDDFT_pw.cpp | 2 +- source/source_estate/module_pot/pot_xc.cpp | 2 +- .../source_estate/module_pot/potential_new.h | 4 +- .../source_estate/test/elecstate_pw_test.cpp | 2 +- source/source_hsolver/diago_bpcg.h | 2 +- source/source_hsolver/diago_lapack.cpp | 2 +- source/source_hsolver/hsolver_lcaopw.cpp | 6 +- source/source_hsolver/hsolver_pw_sdft.h | 4 +- source/source_hsolver/test/CMakeLists.txt | 14 ++--- .../source_hsolver/test/diago_bpcg_test.cpp | 4 +- .../test/diago_cg_float_test.cpp | 4 +- .../test/diago_cg_real_test.cpp | 4 +- source/source_hsolver/test/diago_cg_test.cpp | 4 +- .../test/diago_david_float_test.cpp | 2 +- .../test/diago_david_real_test.cpp | 2 +- .../source_hsolver/test/diago_david_test.cpp | 2 +- source/source_hsolver/test/diago_mock.h | 4 +- .../test/hsolver_supplementary_mock.h | 2 +- source/source_main/driver.cpp | 2 +- source/source_main/driver_run.cpp | 2 +- source/source_psi/psi_initializer.h | 4 +- source/source_psi/psi_initializer_atomic.cpp | 2 +- .../psi_initializer_atomic_random.h | 2 +- .../source_psi/psi_initializer_nao_random.h | 2 +- source/source_psi/psi_initializer_random.h | 2 +- source/source_psi/test/CMakeLists.txt | 2 +- .../test/psi_initializer_unit_test.cpp | 2 +- .../CMakeLists.txt | 0 .../hamilt_ofdft/CMakeLists.txt | 0 .../hamilt_ofdft/kedf_lkt.cpp | 0 .../hamilt_ofdft/kedf_lkt.h | 0 .../hamilt_ofdft/kedf_ml.cpp | 2 +- .../hamilt_ofdft/kedf_ml.h | 4 +- .../hamilt_ofdft/kedf_ml_label.cpp | 0 .../hamilt_ofdft/kedf_ml_pot.cpp | 0 .../hamilt_ofdft/kedf_tf.cpp | 0 .../hamilt_ofdft/kedf_tf.h | 0 .../hamilt_ofdft/kedf_vw.cpp | 0 .../hamilt_ofdft/kedf_vw.h | 0 .../hamilt_ofdft/kedf_wt.cpp | 0 .../hamilt_ofdft/kedf_wt.h | 0 .../hamilt_ofdft/ml_tools/CMakeLists.txt | 0 .../hamilt_ofdft/ml_tools/data.cpp | 0 .../hamilt_ofdft/ml_tools/data.h | 0 .../hamilt_ofdft/ml_tools/grid.cpp | 0 .../hamilt_ofdft/ml_tools/grid.h | 0 .../hamilt_ofdft/ml_tools/input.cpp | 0 .../hamilt_ofdft/ml_tools/input.h | 0 .../hamilt_ofdft/ml_tools/kernel.cpp | 0 .../hamilt_ofdft/ml_tools/kernel.h | 0 .../hamilt_ofdft/ml_tools/main.cpp | 0 .../hamilt_ofdft/ml_tools/nn_of.cpp | 0 .../hamilt_ofdft/ml_tools/nn_of.h | 0 .../hamilt_ofdft/ml_tools/pauli_potential.cpp | 0 .../hamilt_ofdft/ml_tools/pauli_potential.h | 0 .../hamilt_ofdft/ml_tools/train_kedf.cpp | 0 .../hamilt_ofdft/ml_tools/train_kedf.h | 0 .../hamilt_ofdft/of_stress_pw.cpp | 2 +- .../hamilt_ofdft/of_stress_pw.h | 4 +- .../hamilt_pwdft/CMakeLists.txt | 0 .../hamilt_pwdft/Makefile | 0 .../hamilt_pwdft/VL_in_pw.cpp | 2 +- .../hamilt_pwdft/VL_in_pw.h | 0 .../hamilt_pwdft/VNL_grad_pw.cpp | 2 +- .../hamilt_pwdft/VNL_in_pw.cpp | 4 +- .../hamilt_pwdft/VNL_in_pw.h | 4 +- .../hamilt_pwdft/elecond.cpp | 0 .../hamilt_pwdft/elecond.h | 4 +- .../hamilt_pwdft/forces.cpp | 2 +- .../hamilt_pwdft/forces.h | 4 +- .../hamilt_pwdft/forces_cc.cpp | 0 .../hamilt_pwdft/forces_nl.cpp | 2 +- .../hamilt_pwdft/forces_onsite.cpp | 4 +- .../hamilt_pwdft/forces_scc.cpp | 0 .../hamilt_pwdft/forces_us.cpp | 0 .../hamilt_pwdft/fs_kin_tools.cpp | 0 .../hamilt_pwdft/fs_kin_tools.h | 2 +- .../hamilt_pwdft/fs_nonlocal_tools.cpp | 2 +- .../hamilt_pwdft/fs_nonlocal_tools.h | 8 +-- .../hamilt_pwdft/global.cpp | 0 .../hamilt_pwdft/global.h | 2 +- .../hamilt_pwdft/hamilt_lcaopw.h | 2 +- .../hamilt_pwdft/hamilt_pw.cpp | 2 +- .../hamilt_pwdft/hamilt_pw.h | 4 +- .../hamilt_pwdft/kernels/cuda/ekinetic_op.cu | 2 +- .../hamilt_pwdft/kernels/cuda/force_op.cu | 2 +- .../hamilt_pwdft/kernels/cuda/meta_op.cu | 2 +- .../hamilt_pwdft/kernels/cuda/nonlocal_op.cu | 2 +- .../hamilt_pwdft/kernels/cuda/onsite_op.cu | 2 +- .../hamilt_pwdft/kernels/cuda/stress_op.cu | 2 +- .../hamilt_pwdft/kernels/cuda/veff_op.cu | 2 +- .../hamilt_pwdft/kernels/cuda/vnl_op.cu | 2 +- .../kernels/cuda/vnl_tools_cu.hpp | 4 +- .../hamilt_pwdft/kernels/cuda/wf_op.cu | 2 +- .../hamilt_pwdft/kernels/ekinetic_op.cpp | 2 +- .../hamilt_pwdft/kernels/ekinetic_op.h | 0 .../hamilt_pwdft/kernels/force_op.cpp | 2 +- .../hamilt_pwdft/kernels/force_op.h | 6 +- .../hamilt_pwdft/kernels/meta_op.cpp | 2 +- .../hamilt_pwdft/kernels/meta_op.h | 0 .../hamilt_pwdft/kernels/nonlocal_op.cpp | 2 +- .../hamilt_pwdft/kernels/nonlocal_op.h | 0 .../hamilt_pwdft/kernels/onsite_op.cpp | 2 +- .../hamilt_pwdft/kernels/onsite_op.h | 0 .../kernels/rocm/ekinetic_op.hip.cu | 2 +- .../hamilt_pwdft/kernels/rocm/force_op.hip.cu | 2 +- .../hamilt_pwdft/kernels/rocm/meta_op.hip.cu | 2 +- .../kernels/rocm/nonlocal_op.hip.cu | 2 +- .../kernels/rocm/onsite_op.hip.cu | 2 +- .../kernels/rocm/stress_op.hip.cu | 4 +- .../hamilt_pwdft/kernels/rocm/veff_op.hip.cu | 2 +- .../hamilt_pwdft/kernels/rocm/vnl_op.hip.cu | 4 +- .../hamilt_pwdft/kernels/rocm/wf_op.hip.cu | 2 +- .../hamilt_pwdft/kernels/stress_op.cpp | 4 +- .../hamilt_pwdft/kernels/stress_op.h | 0 .../hamilt_pwdft/kernels/test/CMakeLists.txt | 0 .../kernels/test/ekinetic_op_test.cpp | 2 +- .../kernels/test/force_op_test.cpp | 2 +- .../kernels/test/meta_op_test.cpp | 2 +- .../kernels/test/nonlocal_op_test.cpp | 2 +- .../kernels/test/stress_op_mgga_test.cpp | 2 +- .../kernels/test/stress_op_test.cpp | 2 +- .../kernels/test/veff_op_test.cpp | 2 +- .../hamilt_pwdft/kernels/test/vnl_op_test.cpp | 2 +- .../hamilt_pwdft/kernels/test/wf_op_test.cpp | 2 +- .../hamilt_pwdft/kernels/veff_op.cpp | 2 +- .../hamilt_pwdft/kernels/veff_op.h | 0 .../hamilt_pwdft/kernels/vnl_op.cpp | 2 +- .../hamilt_pwdft/kernels/vnl_op.h | 6 +- .../hamilt_pwdft/kernels/vnl_tools.hpp | 4 +- .../hamilt_pwdft/kernels/wf_op.cpp | 2 +- .../hamilt_pwdft/kernels/wf_op.h | 0 .../module_exx_helper/exx_helper.cpp | 0 .../module_exx_helper/exx_helper.h | 4 +- .../hamilt_pwdft/nonlocal_maths.hpp | 4 +- .../hamilt_pwdft/onsite_proj_tools.cpp | 2 +- .../hamilt_pwdft/onsite_proj_tools.h | 4 +- .../hamilt_pwdft/onsite_projector.cpp | 2 +- .../hamilt_pwdft/onsite_projector.h | 6 +- .../hamilt_pwdft/operator_pw/CMakeLists.txt | 0 .../hamilt_pwdft/operator_pw/ekinetic_pw.cpp | 0 .../hamilt_pwdft/operator_pw/ekinetic_pw.h | 2 +- .../hamilt_pwdft/operator_pw/meta_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/meta_pw.h | 2 +- .../hamilt_pwdft/operator_pw/nonlocal_pw.cpp | 0 .../hamilt_pwdft/operator_pw/nonlocal_pw.h | 4 +- .../operator_pw/onsite_proj_pw.cpp | 4 +- .../hamilt_pwdft/operator_pw/onsite_proj_pw.h | 0 .../hamilt_pwdft/operator_pw/op_exx_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/op_exx_pw.h | 0 .../hamilt_pwdft/operator_pw/operator_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/operator_pw.h | 0 .../hamilt_pwdft/operator_pw/veff_pw.cpp | 0 .../hamilt_pwdft/operator_pw/veff_pw.h | 2 +- .../hamilt_pwdft/operator_pw/velocity_pw.cpp | 0 .../hamilt_pwdft/operator_pw/velocity_pw.h | 2 +- .../hamilt_pwdft/parallel_grid.cpp | 0 .../hamilt_pwdft/parallel_grid.h | 0 .../hamilt_pwdft/radial_proj.cpp | 2 +- .../hamilt_pwdft/radial_proj.h | 0 .../hamilt_pwdft/soc.cpp | 0 .../hamilt_pwdft/soc.h | 0 .../hamilt_pwdft/stress_func.h | 6 +- .../hamilt_pwdft/stress_func_cc.cpp | 2 +- .../hamilt_pwdft/stress_func_ewa.cpp | 2 +- .../hamilt_pwdft/stress_func_exx.cpp | 0 .../hamilt_pwdft/stress_func_gga.cpp | 2 +- .../hamilt_pwdft/stress_func_har.cpp | 2 +- .../hamilt_pwdft/stress_func_kin.cpp | 4 +- .../hamilt_pwdft/stress_func_loc.cpp | 2 +- .../hamilt_pwdft/stress_func_mgga.cpp | 2 +- .../hamilt_pwdft/stress_func_nl.cpp | 6 +- .../hamilt_pwdft/stress_func_onsite.cpp | 2 +- .../hamilt_pwdft/stress_func_us.cpp | 2 +- .../hamilt_pwdft/stress_pw.cpp | 2 +- .../hamilt_pwdft/stress_pw.h | 6 +- .../hamilt_pwdft/structure_factor.cpp | 2 +- .../hamilt_pwdft/structure_factor.h | 2 +- .../hamilt_pwdft/structure_factor_k.cpp | 4 +- .../hamilt_pwdft/test/CMakeLists.txt | 0 .../hamilt_pwdft/test/radial_proj_test.cpp | 2 +- .../hamilt_pwdft/test/soc_test.cpp | 2 +- .../test/structure_factor_test.cpp | 2 +- .../hamilt_stodft/CMakeLists.txt | 0 .../hamilt_stodft/hamilt_sdft_pw.cpp | 0 .../hamilt_stodft/hamilt_sdft_pw.h | 2 +- .../kernels/cuda/hpsi_norm_op.cu | 2 +- .../hamilt_stodft/kernels/hpsi_norm_op.cpp | 0 .../hamilt_stodft/kernels/hpsi_norm_op.h | 0 .../kernels/rocm/hpsi_norm_op.hip.cu | 2 +- .../hamilt_stodft/sto_che.cpp | 0 .../hamilt_stodft/sto_che.h | 0 .../hamilt_stodft/sto_dos.cpp | 0 .../hamilt_stodft/sto_dos.h | 8 +-- .../hamilt_stodft/sto_elecond.cpp | 0 .../hamilt_stodft/sto_elecond.h | 4 +- .../hamilt_stodft/sto_forces.cpp | 4 +- .../hamilt_stodft/sto_forces.h | 2 +- .../hamilt_stodft/sto_func.cpp | 0 .../hamilt_stodft/sto_func.h | 0 .../hamilt_stodft/sto_iter.cpp | 2 +- .../hamilt_stodft/sto_iter.h | 2 +- .../hamilt_stodft/sto_stress_pw.cpp | 8 +-- .../hamilt_stodft/sto_stress_pw.h | 4 +- .../hamilt_stodft/sto_tool.cpp | 0 .../hamilt_stodft/sto_tool.h | 4 +- .../hamilt_stodft/sto_wf.cpp | 2 +- .../hamilt_stodft/sto_wf.h | 0 .../hamilt_stodft/test/CMakeLists.txt | 0 .../hamilt_stodft/test/test_hamilt_sto.cpp | 0 .../hamilt_stodft/test/test_sto_tool.cpp | 0 396 files changed, 470 insertions(+), 470 deletions(-) rename source/{module_hamilt_pw => source_pw}/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_lkt.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_lkt.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_ml.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_ml.h (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_ml_label.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_ml_pot.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_tf.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_tf.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_vw.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_vw.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_wt.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/kedf_wt.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/data.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/data.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/grid.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/grid.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/input.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/input.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/kernel.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/kernel.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/main.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/nn_of.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/nn_of.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/pauli_potential.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/pauli_potential.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/train_kedf.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/ml_tools/train_kedf.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/of_stress_pw.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_ofdft/of_stress_pw.h (89%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/Makefile (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/VL_in_pw.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/VL_in_pw.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/VNL_grad_pw.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/VNL_in_pw.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/VNL_in_pw.h (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/elecond.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/elecond.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/forces.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/forces.h (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/forces_cc.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/forces_nl.cpp (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/forces_onsite.cpp (96%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/forces_scc.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/forces_us.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/fs_kin_tools.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/fs_kin_tools.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/fs_nonlocal_tools.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/fs_nonlocal_tools.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/global.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/global.h (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/hamilt_lcaopw.h (94%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/hamilt_pw.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/hamilt_pw.h (94%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/ekinetic_op.cu (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/force_op.cu (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/meta_op.cu (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/nonlocal_op.cu (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/onsite_op.cu (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/stress_op.cu (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/veff_op.cu (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/vnl_op.cu (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp (92%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/cuda/wf_op.cu (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/ekinetic_op.cpp (96%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/ekinetic_op.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/force_op.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/force_op.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/meta_op.cpp (95%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/meta_op.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/nonlocal_op.cpp (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/nonlocal_op.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/onsite_op.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/onsite_op.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/force_op.hip.cu (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/meta_op.hip.cu (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/stress_op.hip.cu (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/veff_op.hip.cu (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu (96%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/rocm/wf_op.hip.cu (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/stress_op.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/stress_op.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/ekinetic_op_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/force_op_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/meta_op_test.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/nonlocal_op_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/stress_op_mgga_test.cpp (96%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/stress_op_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/veff_op_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/vnl_op_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/test/wf_op_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/veff_op.cpp (95%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/veff_op.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/vnl_op.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/vnl_op.h (92%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/vnl_tools.hpp (92%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/wf_op.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/kernels/wf_op.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/module_exx_helper/exx_helper.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/module_exx_helper/exx_helper.h (88%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/nonlocal_maths.hpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/onsite_proj_tools.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/onsite_proj_tools.h (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/onsite_projector.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/onsite_projector.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/ekinetic_pw.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/ekinetic_pw.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/meta_pw.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/meta_pw.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/nonlocal_pw.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/nonlocal_pw.h (96%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/onsite_proj_pw.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/op_exx_pw.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/op_exx_pw.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/operator_pw.cpp (89%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/operator_pw.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/veff_pw.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/veff_pw.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/velocity_pw.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/operator_pw/velocity_pw.h (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/parallel_grid.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/parallel_grid.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/radial_proj.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/radial_proj.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/soc.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/soc.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func.h (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_cc.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_ewa.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_exx.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_gga.cpp (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_har.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_kin.cpp (93%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_loc.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_mgga.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_nl.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_onsite.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_func_us.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_pw.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/stress_pw.h (89%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/structure_factor.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/structure_factor.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/structure_factor_k.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/test/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/test/radial_proj_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/test/soc_test.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_pwdft/test/structure_factor_test.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/hamilt_sdft_pw.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/hamilt_sdft_pw.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/kernels/cuda/hpsi_norm_op.cu (96%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/kernels/hpsi_norm_op.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/kernels/hpsi_norm_op.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_che.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_che.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_dos.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_dos.h (93%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_elecond.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_elecond.h (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_forces.cpp (98%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_forces.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_func.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_func.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_iter.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_iter.h (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_stress_pw.cpp (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_stress_pw.h (93%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_tool.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_tool.h (97%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_wf.cpp (99%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/sto_wf.h (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/test/CMakeLists.txt (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/test/test_hamilt_sto.cpp (100%) rename source/{module_hamilt_pw => source_pw}/hamilt_stodft/test/test_sto_tool.cpp (100%) diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md index e6e09186db..c9187f235c 100644 --- a/docs/CONTRIBUTING.md +++ b/docs/CONTRIBUTING.md @@ -72,7 +72,7 @@ For those who are interested in the source code, the following figure shows the | |-- module_gint The module for performing grid integral in LCAO calculations. | |-- module_hcontainer The module for storing the Hamiltonian matrix in LCAO calculations. | `-- module_tddft The module for defining the Hamiltonian in TDDFT calculations. -|-- module_hamilt_pw The module for defining the Hamiltonian in PW calculations. +|-- source_pw The module for defining the Hamiltonian in PW calculations. | |-- hamilt_ofdft The module for defining the Hamiltonian in OFDFT calculations. | |-- hamilt_pwdft The module for defining the Hamiltonian in PW-DFT calculations. | | |-- operator_pw The module for defining the operators in PW-DFT calculations. diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index cd01c644a0..3d8c0fb2c5 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -3,7 +3,7 @@ add_subdirectory(source_cell) add_subdirectory(source_psi) add_subdirectory(source_estate) add_subdirectory(module_hamilt_general) -add_subdirectory(module_hamilt_pw) +add_subdirectory(source_pw) add_subdirectory(module_hamilt_lcao) add_subdirectory(source_hsolver) add_subdirectory(source_basis/module_ao) @@ -29,11 +29,11 @@ add_library( ) list(APPEND device_srcs - module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.cpp - module_hamilt_pw/hamilt_pwdft/kernels/veff_op.cpp - module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.cpp - module_hamilt_pw/hamilt_pwdft/kernels/meta_op.cpp - module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp + source_pw/hamilt_pwdft/kernels/nonlocal_op.cpp + source_pw/hamilt_pwdft/kernels/veff_op.cpp + source_pw/hamilt_pwdft/kernels/ekinetic_op.cpp + source_pw/hamilt_pwdft/kernels/meta_op.cpp + source_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp source_basis/module_pw/kernels/pw_op.cpp source_hsolver/kernels/dngvd_op.cpp source_hsolver/kernels/bpcg_kernel_op.cpp @@ -47,23 +47,23 @@ list(APPEND device_srcs source_base/kernels/math_kernel_op.cpp source_base/kernels/math_kernel_op_vec.cpp - module_hamilt_pw/hamilt_pwdft/kernels/force_op.cpp - module_hamilt_pw/hamilt_pwdft/kernels/stress_op.cpp - module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.cpp - module_hamilt_pw/hamilt_pwdft/kernels/wf_op.cpp - module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.cpp + source_pw/hamilt_pwdft/kernels/force_op.cpp + source_pw/hamilt_pwdft/kernels/stress_op.cpp + source_pw/hamilt_pwdft/kernels/onsite_op.cpp + source_pw/hamilt_pwdft/kernels/wf_op.cpp + source_pw/hamilt_pwdft/kernels/vnl_op.cpp source_base/kernels/math_ylm_op.cpp module_hamilt_general/module_xc/kernels/xc_functional_op.cpp ) if(USE_CUDA) list(APPEND device_srcs - module_hamilt_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu - module_hamilt_pw/hamilt_pwdft/kernels/cuda/veff_op.cu - module_hamilt_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu - module_hamilt_pw/hamilt_pwdft/kernels/cuda/meta_op.cu - module_hamilt_pw/hamilt_stodft/kernels/cuda/hpsi_norm_op.cu - module_hamilt_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu + source_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu + source_pw/hamilt_pwdft/kernels/cuda/veff_op.cu + source_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu + source_pw/hamilt_pwdft/kernels/cuda/meta_op.cu + source_pw/hamilt_stodft/kernels/cuda/hpsi_norm_op.cu + source_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu source_basis/module_pw/kernels/cuda/pw_op.cu source_hsolver/kernels/cuda/dngvd_op.cu source_hsolver/kernels/cuda/bpcg_kernel_op.cu @@ -72,10 +72,10 @@ if(USE_CUDA) # source_psi/kernels/cuda/memory_op.cu source_base/module_device/cuda/memory_op.cu - module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu - module_hamilt_pw/hamilt_pwdft/kernels/cuda/stress_op.cu - module_hamilt_pw/hamilt_pwdft/kernels/cuda/wf_op.cu - module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu + source_pw/hamilt_pwdft/kernels/cuda/force_op.cu + source_pw/hamilt_pwdft/kernels/cuda/stress_op.cu + source_pw/hamilt_pwdft/kernels/cuda/wf_op.cu + source_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu source_base/kernels/cuda/math_ylm_op.cu source_base/kernels/cuda/math_kernel_op.cu source_base/kernels/cuda/math_kernel_op_vec.cu @@ -85,12 +85,12 @@ endif() if(USE_ROCM) hip_add_library(device_rocm STATIC - module_hamilt_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu - module_hamilt_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu - module_hamilt_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu - module_hamilt_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu - module_hamilt_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu - module_hamilt_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu + source_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu source_basis/module_pw/kernels/rocm/pw_op.hip.cu source_hsolver/kernels/rocm/dngvd_op.hip.cu source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu @@ -99,10 +99,10 @@ if(USE_ROCM) # source_psi/kernels/rocm/memory_op.hip.cu source_base/module_device/rocm/memory_op.hip.cu - module_hamilt_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu - module_hamilt_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu - module_hamilt_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu - module_hamilt_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu + source_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu source_base/kernels/rocm/math_kernel_op.hip.cu source_base/kernels/rocm/math_kernel_op_vec.hip.cu source_base/kernels/rocm/math_ylm_op.hip.cu diff --git a/source/Makefile b/source/Makefile index b3860097f4..928a9d6a80 100644 --- a/source/Makefile +++ b/source/Makefile @@ -222,8 +222,8 @@ test: pw $(BIN_DIR)/${VERSION}-PW.x: @ if [ ! -d $(BIN_DIR) ]; then mkdir $(BIN_DIR); fi - @ cd module_hamilt_pw/hamilt_pwdft; $(MAKE) CXX=${CXX} GPU=${GPU} DEBUG=$(DEBUG) FFTW_DIR=$(FFTW_DIR) OPENBLAS_LIB_DIR=$(OPENBLAS_LIB_DIR) ${PWTAG} - @ cp module_hamilt_pw/hamilt_pwdft/${VERSION}-PW.x $(BIN_DIR)/${VERSION}-PW.x + @ cd source_pw/hamilt_pwdft; $(MAKE) CXX=${CXX} GPU=${GPU} DEBUG=$(DEBUG) FFTW_DIR=$(FFTW_DIR) OPENBLAS_LIB_DIR=$(OPENBLAS_LIB_DIR) ${PWTAG} + @ cp source_pw/hamilt_pwdft/${VERSION}-PW.x $(BIN_DIR)/${VERSION}-PW.x $(BIN_DIR)/${VERSION}.$(suffix) : ${FP_OBJS} ${PDIAG_OBJS} ${HEADERS} ${CXX} ${OPTS} ${OPTS_MPI} $(FP_OBJS) ${PDIAG_OBJS} ${LIBS} -o $(BIN_DIR)/${VERSION}.$(suffix) @@ -239,4 +239,4 @@ ${OBJ_DIR}/%.o:%.cpp clean: @ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi @ if [ -d $(BIN_DIR) ]; then rm -rf $(BIN_DIR); fi - @ cd module_hamilt_pw/hamilt_pwdft; make clean + @ cd source_pw/hamilt_pwdft; make clean diff --git a/source/Makefile.Objects b/source/Makefile.Objects index bf6f1ae0ac..d601cb0e7c 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -46,13 +46,13 @@ VPATH=./src_global:\ ./module_hamilt_general/module_surchem:\ ./module_hamilt_general/module_xc:\ ./module_hamilt_general/module_xc/kernels:\ -./module_hamilt_pw/hamilt_pwdft:\ -./module_hamilt_pw/hamilt_ofdft:\ -./module_hamilt_pw/hamilt_stodft:\ -./module_hamilt_pw/hamilt_pwdft/operator_pw:\ -./module_hamilt_pw/hamilt_pwdft/kernels:\ -./module_hamilt_pw/hamilt_pwdft/module_exx_helper:\ -./module_hamilt_pw/hamilt_stodft/kernels:\ +./source_pw/hamilt_pwdft:\ +./source_pw/hamilt_ofdft:\ +./source_pw/hamilt_stodft:\ +./source_pw/hamilt_pwdft/operator_pw:\ +./source_pw/hamilt_pwdft/kernels:\ +./source_pw/hamilt_pwdft/module_exx_helper:\ +./source_pw/hamilt_stodft/kernels:\ ./module_hamilt_lcao/module_hcontainer:\ ./module_hamilt_lcao/hamilt_lcaodft:\ ./module_hamilt_lcao/module_tddft:\ diff --git a/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp b/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp index 0dba639959..dd65aca1cd 100644 --- a/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp +++ b/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp @@ -6,7 +6,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/constants.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" double H_Ewald_pw::alpha=0.0; int H_Ewald_pw::mxr = 200; diff --git a/source/module_hamilt_general/module_ewald/H_Ewald_pw.h b/source/module_hamilt_general/module_ewald/H_Ewald_pw.h index 5d9e63eaba..849aed5353 100644 --- a/source/module_hamilt_general/module_ewald/H_Ewald_pw.h +++ b/source/module_hamilt_general/module_ewald/H_Ewald_pw.h @@ -5,8 +5,8 @@ #include "source_base/global_variable.h" #include "source_cell/unitcell.h" #include "source_basis/module_pw/pw_basis.h" -#include "module_hamilt_pw/hamilt_pwdft/forces.h" -#include "module_hamilt_pw/hamilt_pwdft/stress_func.h" +#include "source_pw/hamilt_pwdft/forces.h" +#include "source_pw/hamilt_pwdft/stress_func.h" class H_Ewald_pw { diff --git a/source/module_hamilt_general/module_surchem/cal_pseudo.cpp b/source/module_hamilt_general/module_surchem/cal_pseudo.cpp index 7ff5bb507c..a1fd66c737 100644 --- a/source/module_hamilt_general/module_surchem/cal_pseudo.cpp +++ b/source/module_hamilt_general/module_surchem/cal_pseudo.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "surchem.h" // atom_in surchem::GetAtom; diff --git a/source/module_hamilt_general/module_surchem/surchem.h b/source/module_hamilt_general/module_surchem/surchem.h index fd4d3aae95..886bc3207e 100644 --- a/source/module_hamilt_general/module_surchem/surchem.h +++ b/source/module_hamilt_general/module_surchem/surchem.h @@ -8,8 +8,8 @@ #include "source_base/parallel_reduce.h" #include "source_basis/module_pw/pw_basis.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" class surchem { diff --git a/source/module_hamilt_general/module_surchem/test/CMakeLists.txt b/source/module_hamilt_general/module_surchem/test/CMakeLists.txt index 89b8ba69c0..dde809af60 100644 --- a/source/module_hamilt_general/module_surchem/test/CMakeLists.txt +++ b/source/module_hamilt_general/module_surchem/test/CMakeLists.txt @@ -15,21 +15,21 @@ AddTest( AddTest( TARGET surchem_cal_pseudo LIBS parameter ${math_libs} planewave device base psi - SOURCES cal_pseudo_test.cpp ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../module_hamilt_pw/hamilt_pwdft/structure_factor.cpp - ../../../module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp + SOURCES cal_pseudo_test.cpp ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../source_pw/hamilt_pwdft/structure_factor.cpp + ../../../source_pw/hamilt_pwdft/parallel_grid.cpp ) AddTest( TARGET surchem_cal_totn LIBS parameter ${math_libs} planewave device base - SOURCES cal_totn_test.cpp ../cal_totn.cpp ../surchem.cpp ../../../module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp + SOURCES cal_totn_test.cpp ../cal_totn.cpp ../surchem.cpp ../../../source_pw/hamilt_pwdft/parallel_grid.cpp ) AddTest( TARGET surchem_cal_vcav LIBS parameter ${math_libs} planewave device base container - SOURCES cal_vcav_test.cpp ../cal_vcav.cpp ../surchem.cpp ../../../module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp + SOURCES cal_vcav_test.cpp ../cal_vcav.cpp ../surchem.cpp ../../../source_pw/hamilt_pwdft/parallel_grid.cpp ../../module_xc/xc_functional_gradcorr.cpp ../../module_xc/xc_functional.cpp ../../module_xc/xc_functional_wrapper_xc.cpp ../../module_xc/xc_functional_wrapper_gcxc.cpp ../../module_xc/xc_functional_libxc.cpp @@ -44,7 +44,7 @@ AddTest( AddTest( TARGET surchem_cal_vel LIBS parameter ${math_libs} planewave device base container - SOURCES cal_vel_test.cpp ../cal_vel.cpp ../surchem.cpp ../cal_epsilon.cpp ../minimize_cg.cpp ../../../module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp + SOURCES cal_vel_test.cpp ../cal_vel.cpp ../surchem.cpp ../cal_epsilon.cpp ../minimize_cg.cpp ../../../source_pw/hamilt_pwdft/parallel_grid.cpp ../../module_xc/xc_functional_gradcorr.cpp ../../module_xc/xc_functional.cpp ../../module_xc/xc_functional_wrapper_xc.cpp ../../module_xc/xc_functional_wrapper_gcxc.cpp ../../module_xc/xc_functional_libxc.cpp diff --git a/source/module_hamilt_general/module_surchem/test/setcell.h b/source/module_hamilt_general/module_surchem/test/setcell.h index aa07b9cab7..75da2d843a 100644 --- a/source/module_hamilt_general/module_surchem/test/setcell.h +++ b/source/module_hamilt_general/module_surchem/test/setcell.h @@ -7,8 +7,8 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" namespace GlobalC { diff --git a/source/module_hamilt_general/module_xc/xc_functional.cpp b/source/module_hamilt_general/module_xc/xc_functional.cpp index 45bbb6d73c..b79a79f5ee 100644 --- a/source/module_hamilt_general/module_xc/xc_functional.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional.cpp @@ -1,5 +1,5 @@ #include "xc_functional.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "source_base/global_function.h" diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp b/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp index 59cf361253..66faffa763 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp @@ -6,7 +6,7 @@ #include "source_base/formatter.h" #ifdef __EXX -#include "module_hamilt_pw/hamilt_pwdft/global.h" // just for GlobalC::exx_info +#include "source_pw/hamilt_pwdft/global.h" // just for GlobalC::exx_info #endif #include diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_tauxc.cpp b/source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_tauxc.cpp index 6b7100f6e5..fc2f843eca 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_tauxc.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_tauxc.cpp @@ -5,7 +5,7 @@ #ifdef USE_LIBXC #include "xc_functional_libxc.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include //tau_xc and tau_xc_spin: interface for calling xc_mgga_exc_vxc from LIBXC diff --git a/source/module_hamilt_general/module_xc/xc_functional_wrapper_gcxc.cpp b/source/module_hamilt_general/module_xc/xc_functional_wrapper_gcxc.cpp index b126a9a4c9..1a4cd77158 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_wrapper_gcxc.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_wrapper_gcxc.cpp @@ -8,7 +8,7 @@ #include "xc_functional.h" #include -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/global_function.h" #ifdef USE_LIBXC diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index e2c0497165..0152a81a2e 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -1,7 +1,7 @@ #include "FORCE_STRESS.h" #include "module_hamilt_lcao/module_dftu/dftu.h" //Quxin add for DFT+U on 20201029 -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" #include "module_parameter/parameter.h" // new diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h index 948399a643..6cde19ff39 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h @@ -5,9 +5,9 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/matrix.h" -#include "module_hamilt_pw/hamilt_pwdft/forces.h" -#include "module_hamilt_pw/hamilt_pwdft/stress_func.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/forces.h" +#include "source_pw/hamilt_pwdft/stress_func.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "module_io/input_conv.h" #include "source_psi/psi.h" #ifdef __EXX diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp index d1167ccc0d..845f2bca8d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp @@ -3,7 +3,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #ifdef __MLALGO #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks on 20210813 diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp index 5d81c598eb..02eb0cc55d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp @@ -10,7 +10,7 @@ #include "source_estate/module_dm/cal_dm_psi.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/write_HS.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp index ebd3dba357..fa58317d62 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp @@ -1,7 +1,7 @@ #include "source_base/timer.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" namespace LCAO_domain diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp index d2b6d46323..af1da82243 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp @@ -4,7 +4,7 @@ /// once the GlobalC::exx_info has been deleted, this include can be gone /// mohan note 2024-07-21 #ifdef __EXX -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #endif namespace LCAO_domain diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/grid_init.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/grid_init.cpp index 90667a738c..113148945f 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/grid_init.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/grid_init.cpp @@ -1,5 +1,5 @@ #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "source_base/global_variable.h" #include "source_base/parallel_reduce.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp index 378638cb2a..d9958f48e3 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -4,7 +4,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp index c170e2f6f4..0ac0ca6315 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp @@ -1,7 +1,7 @@ #include "meta_lcao.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp index d61bc700f0..e615256e1a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp index b220475149..d903bbe55b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp @@ -5,7 +5,7 @@ #include "op_exx_lcao.h" #include "module_parameter/parameter.h" #include "module_ri/RI_2D_Comm.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_io/restart_exx_csr.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp index 6cc2039cb4..e9f611b91c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp @@ -10,7 +10,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" #include "module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp index 6ab03066d7..5a11adb57b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp @@ -7,7 +7,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #ifdef _OPENMP #include #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp index 08466c0b80..27cf305aac 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" Record_adj::Record_adj() { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h index eeddc06740..1ec555f4fa 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h @@ -6,7 +6,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" #include "module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include namespace sparse_format diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_st.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/spar_st.cpp index 8628c0cc34..9de4711b31 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_st.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_st.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "force_stress_arrays.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" // only for INPUT +#include "source_pw/hamilt_pwdft/global.h" // only for INPUT #include "spar_dh.h" #include "spar_hsr.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.cpp index faf554127c..de09ac8c5d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.cpp @@ -1,7 +1,7 @@ #include "spar_u.h" #include "source_base/parallel_reduce.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/timer.h" #include "module_hamilt_lcao/module_dftu/dftu.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h b/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h index cb5680270b..51f884e1b8 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h @@ -3,7 +3,7 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp index 566ec2f26d..ca9bc591a4 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp @@ -1,12 +1,12 @@ #include "wavefunc_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include // Peize Lin fix bug about strcmp 2016-08-02 #include "source_base/math_integral.h" #include "source_base/math_sphbes.h" #include "source_base/math_polyint.h" #include "source_base/math_ylmreal.h" -#include "module_hamilt_pw/hamilt_pwdft/soc.h" +#include "source_pw/hamilt_pwdft/soc.h" void Wavefunc_in_pw::make_table_q( const UnitCell &ucell, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h b/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h index 3e1155ebb4..3a7012769d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h @@ -7,7 +7,7 @@ #include "source_base/realarray.h" #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" //--------------------------------------------------- // FUNCTION: expand the local basis sets into plane diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp index 0e027feea0..079e377d50 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp @@ -14,7 +14,7 @@ #include "LCAO_deepks.h" #include "deepks_iterate.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" // Constructor of the class template diff --git a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt index c86fdd6d37..87966d6958 100644 --- a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt @@ -18,7 +18,7 @@ add_executable( ../../../source_cell/read_pp_upf201.cpp ../../../source_cell/read_pp_vwr.cpp ../../../source_cell/read_pp_blps.cpp - ../../../module_hamilt_pw/hamilt_pwdft/soc.cpp + ../../../source_pw/hamilt_pwdft/soc.cpp ../../../module_io/output.cpp ../../../module_io/sparse_matrix.cpp ../../../source_estate/read_pseudo.cpp diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile b/source/module_hamilt_lcao/module_deepks/test/Makefile index faa9979dde..9324bfd6ff 100644 --- a/source/module_hamilt_lcao/module_deepks/test/Makefile +++ b/source/module_hamilt_lcao/module_deepks/test/Makefile @@ -48,7 +48,7 @@ include Makefile.Objects VPATH=../../../source_main\ :../../source_base\ :../../module_io\ -:../../module_hamilt_pw/hamilt_pwdft\ +:../../source_pw/hamilt_pwdft\ :../../source_basis/module_ao\ :../../module_neighbor\ :../../source_cell\ diff --git a/source/module_hamilt_lcao/module_deepks/test/klist.h b/source/module_hamilt_lcao/module_deepks/test/klist.h index 3f63ed54a9..b63e627c9a 100644 --- a/source/module_hamilt_lcao/module_deepks/test/klist.h +++ b/source/module_hamilt_lcao/module_deepks/test/klist.h @@ -1,4 +1,4 @@ -///klist : adapted from klist from module_hamilt_pw/hamilt_pwdft +///klist : adapted from klist from source_pw/hamilt_pwdft ///deals with k point sampling #include "source_base/vector3.h" diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp index 78570429c9..5c362c5bcf 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp @@ -5,7 +5,7 @@ #include "source_base/scalapack_connector.h" #include "source_base/tool_title.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" +#include "source_pw/hamilt_pwdft/onsite_projector.h" #include "spin_constrain.h" #include "module_parameter/parameter.h" #ifdef __LCAO diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp index 56e3771ee0..310250acf6 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp @@ -3,7 +3,7 @@ #include "source_hsolver/diago_iter_assist.h" #include "module_parameter/parameter.h" #include "spin_constrain.h" -#include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" +#include "source_pw/hamilt_pwdft/onsite_projector.h" #include "source_base/parallel_reduce.h" #include "source_base/kernels/math_kernel_op.h" #include "source_hsolver/hsolver_lcao.h" diff --git a/source/module_hamilt_lcao/module_dftu/dftu.cpp b/source/module_hamilt_lcao/module_dftu/dftu.cpp index 3acebcdce9..e61c7939a2 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu.cpp @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_estate/magnetism.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include #include diff --git a/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp b/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp index c561116ae5..428b1da20a 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp @@ -2,7 +2,7 @@ #include "dftu.h" #include "source_base/timer.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_dftu/dftu_force.cpp b/source/module_hamilt_lcao/module_dftu/dftu_force.cpp index f268b4f331..1bd62416b3 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_force.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_force.cpp @@ -13,7 +13,7 @@ #include "source_estate/elecstate_lcao.h" #include "source_estate/magnetism.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include #include diff --git a/source/module_hamilt_lcao/module_dftu/dftu_hamilt.cpp b/source/module_hamilt_lcao/module_dftu/dftu_hamilt.cpp index b29ea4fa3b..d3beb62db9 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_hamilt.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_hamilt.cpp @@ -2,7 +2,7 @@ #include "source_base/scalapack_connector.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace ModuleDFTU { diff --git a/source/module_hamilt_lcao/module_dftu/dftu_io.cpp b/source/module_hamilt_lcao/module_dftu/dftu_io.cpp index 78b96946a7..bd0066daf0 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_io.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_io.cpp @@ -1,7 +1,7 @@ #include "dftu.h" #include "source_base/timer.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace ModuleDFTU { diff --git a/source/module_hamilt_lcao/module_dftu/dftu_occup.cpp b/source/module_hamilt_lcao/module_dftu/dftu_occup.cpp index 78916a951c..60106efa8d 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_occup.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_occup.cpp @@ -1,7 +1,7 @@ #include "dftu.h" #include "source_base/timer.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #ifdef __LCAO #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #endif diff --git a/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp b/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp index 817bd61e87..164b4dd30f 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp @@ -1,5 +1,5 @@ #include "dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" +#include "source_pw/hamilt_pwdft/onsite_projector.h" #include "source_base/parallel_reduce.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" diff --git a/source/module_hamilt_lcao/module_dftu/dftu_tools.cpp b/source/module_hamilt_lcao/module_dftu/dftu_tools.cpp index 40a7e8365b..86cd22f35f 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_tools.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_tools.cpp @@ -1,7 +1,7 @@ #include "dftu.h" #include "source_base/timer.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace ModuleDFTU { diff --git a/source/module_hamilt_lcao/module_dftu/dftu_yukawa.cpp b/source/module_hamilt_lcao/module_dftu/dftu_yukawa.cpp index d066728aab..11a887f6f8 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_yukawa.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_yukawa.cpp @@ -6,7 +6,7 @@ //========================================================== #include "source_base/constants.h" #include "source_base/global_function.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "dftu.h" #include diff --git a/source/module_hamilt_lcao/module_gint/gint.cpp b/source/module_hamilt_lcao/module_gint/gint.cpp index 7a372d3f9d..2e98e3d265 100644 --- a/source/module_hamilt_lcao/module_gint/gint.cpp +++ b/source/module_hamilt_lcao/module_gint/gint.cpp @@ -11,7 +11,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #ifdef _OPENMP #include #endif diff --git a/source/module_hamilt_lcao/module_gint/gint_fvl.cpp b/source/module_hamilt_lcao/module_gint/gint_fvl.cpp index 530ae01d5d..3880ac8732 100644 --- a/source/module_hamilt_lcao/module_gint/gint_fvl.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_fvl.cpp @@ -1,7 +1,7 @@ #include "gint_k.h" #include "source_base/timer.h" #include "source_base/ylm.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/array_pool.h" // This function utilizes the cache more effectively than calling the ddot function, thus performing faster. diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp index 602138c661..9bc4171fea 100644 --- a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp @@ -4,7 +4,7 @@ #include "source_base/ylm.h" #include "source_base/array_pool.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Gint_Gamma::cal_env(const double* wfc, double* rho,const UnitCell& ucell) { diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp index 12c09f7b17..3e16cc44cc 100644 --- a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #ifdef _OPENMP #include diff --git a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp index 1a810a8169..54dad02e68 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp @@ -4,7 +4,7 @@ #include "source_base/timer.h" #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/array_pool.h" #include "source_base/vector3.h" diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp index 5df8b23d59..18de479616 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp @@ -9,7 +9,7 @@ #include "source_base/tool_threading.h" #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Gint_k::allocate_pvdpR(void) { diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp index fb1ff6d860..558290f99d 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp @@ -11,7 +11,7 @@ #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_read.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" #ifdef __MPI #include diff --git a/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp b/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp index 4275f9aa51..8cd610bde7 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp @@ -9,7 +9,7 @@ #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_read.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Gint_k::distribute_pvdpR_sparseMatrix( const int current_spin, diff --git a/source/module_hamilt_lcao/module_gint/gint_rho.cpp b/source/module_hamilt_lcao/module_gint/gint_rho.cpp index deeed12eff..45692689b7 100644 --- a/source/module_hamilt_lcao/module_gint/gint_rho.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_rho.cpp @@ -8,7 +8,7 @@ #include "source_base/array_pool.h" #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Gint::cal_meshball_rho(const int na_grid, const int*const block_index, diff --git a/source/module_hamilt_lcao/module_gint/gint_tau.cpp b/source/module_hamilt_lcao/module_gint/gint_tau.cpp index 46292540cb..60814da53b 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tau.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_tau.cpp @@ -4,7 +4,7 @@ #include "source_basis/module_ao/ORB_read.h" #include "grid_technique.h" #include "source_base/ylm.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/blas_connector.h" #include "source_base/timer.h" #include "source_base/array_pool.h" diff --git a/source/module_hamilt_lcao/module_gint/gint_tools.cpp b/source/module_hamilt_lcao/module_gint/gint_tools.cpp index 9cd27cbe4a..e0af4010ec 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tools.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_tools.cpp @@ -10,7 +10,7 @@ #include "source_base/ylm.h" #include "source_base/array_pool.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace Gint_Tools{ void get_vindex(const int bxyz, const int bx, const int by, const int bz, diff --git a/source/module_hamilt_lcao/module_gint/gint_vl.cpp b/source/module_hamilt_lcao/module_gint/gint_vl.cpp index 417821fa13..7c17ebff34 100644 --- a/source/module_hamilt_lcao/module_gint/gint_vl.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_vl.cpp @@ -4,7 +4,7 @@ #include "source_basis/module_ao/ORB_read.h" #include "grid_technique.h" #include "source_base/ylm.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/blas_connector.h" #include "source_base/timer.h" #include "source_base/array_pool.h" diff --git a/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp b/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp index c78bc2ee21..b004806d8e 100644 --- a/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp +++ b/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp @@ -4,7 +4,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_cell/unitcell.h" Grid_BigCell::Grid_BigCell() { diff --git a/source/module_hamilt_lcao/module_gint/grid_meshcell.cpp b/source/module_hamilt_lcao/module_gint/grid_meshcell.cpp index d0f724b4dd..00e2224513 100644 --- a/source/module_hamilt_lcao/module_gint/grid_meshcell.cpp +++ b/source/module_hamilt_lcao/module_gint/grid_meshcell.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "source_base/memory.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" Grid_MeshCell::Grid_MeshCell() { diff --git a/source/module_hamilt_lcao/module_gint/grid_meshk.cpp b/source/module_hamilt_lcao/module_gint/grid_meshk.cpp index 65db07437f..ec62298c8b 100644 --- a/source/module_hamilt_lcao/module_gint/grid_meshk.cpp +++ b/source/module_hamilt_lcao/module_gint/grid_meshk.cpp @@ -1,5 +1,5 @@ #include "grid_meshk.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" Grid_MeshK::Grid_MeshK() diff --git a/source/module_hamilt_lcao/module_gint/grid_technique.cpp b/source/module_hamilt_lcao/module_gint/grid_technique.cpp index b343d5ea2c..4469a833dc 100644 --- a/source/module_hamilt_lcao/module_gint/grid_technique.cpp +++ b/source/module_hamilt_lcao/module_gint/grid_technique.cpp @@ -7,7 +7,7 @@ #include "source_base/memory.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_hsolver/kernels/cuda/helper_cuda.h" #include "module_hamilt_lcao/module_gint/temp_gint/gint_helper.h" diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh b/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh index 8a7263c9a5..b45805ec87 100644 --- a/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh +++ b/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh @@ -1,7 +1,7 @@ #ifndef VBATCH_MATRIX_MUL_CUH #define VBATCH_MATRIX_MUL_CUH #include "cuda_tools.cuh" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/module_device/device.h" #include "source_cell/unitcell.h" diff --git a/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp b/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp index d14f1fc6ad..f9c31081f3 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp +++ b/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp @@ -6,7 +6,7 @@ #include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace module_tddft { diff --git a/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp b/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp index 277bbf90f0..01c81995da 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp +++ b/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp @@ -8,7 +8,7 @@ #include "source_base/scalapack_connector.h" #include "source_esolver/esolver_ks_lcao_tddft.h" // use gatherMatrix #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "norm_psi.h" #include "propagator.h" diff --git a/source/module_io/berryphase.cpp b/source/module_io/berryphase.cpp index 3d714fb331..e943143468 100644 --- a/source/module_io/berryphase.cpp +++ b/source/module_io/berryphase.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "source_cell/klist.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" bool berryphase::berry_phase_flag = false; diff --git a/source/module_io/bessel_basis.cpp b/source/module_io/bessel_basis.cpp index cc82d533ef..76bf3c324b 100644 --- a/source/module_io/bessel_basis.cpp +++ b/source/module_io/bessel_basis.cpp @@ -5,7 +5,7 @@ #include "source_base/math_sphbes.h" #include "source_base/parallel_common.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include Bessel_Basis::Bessel_Basis() diff --git a/source/module_io/cal_mlkedf_descriptors.h b/source/module_io/cal_mlkedf_descriptors.h index b65892b33d..1872953073 100644 --- a/source/module_io/cal_mlkedf_descriptors.h +++ b/source/module_io/cal_mlkedf_descriptors.h @@ -3,7 +3,7 @@ #include #include "source_base/global_function.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" namespace ModuleIO diff --git a/source/module_io/cal_pdos_gamma.cpp b/source/module_io/cal_pdos_gamma.cpp index 0ef2defdc0..8741f79a46 100644 --- a/source/module_io/cal_pdos_gamma.cpp +++ b/source/module_io/cal_pdos_gamma.cpp @@ -6,7 +6,7 @@ #include "write_orb_info.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" void ModuleIO::cal_pdos( diff --git a/source/module_io/cal_pdos_multik.cpp b/source/module_io/cal_pdos_multik.cpp index d37d187dab..52bedb7b02 100644 --- a/source/module_io/cal_pdos_multik.cpp +++ b/source/module_io/cal_pdos_multik.cpp @@ -6,7 +6,7 @@ #include "write_orb_info.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" void ModuleIO::cal_pdos( diff --git a/source/module_io/cal_r_overlap_R.cpp b/source/module_io/cal_r_overlap_R.cpp index 07bec9c27f..237723e06e 100644 --- a/source/module_io/cal_r_overlap_R.cpp +++ b/source/module_io/cal_r_overlap_R.cpp @@ -4,7 +4,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" cal_r_overlap_R::cal_r_overlap_R() { diff --git a/source/module_io/cal_test.cpp b/source/module_io/cal_test.cpp index f43f8731e8..d1da065e9d 100644 --- a/source/module_io/cal_test.cpp +++ b/source/module_io/cal_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/global_function.h" #define private public #include "module_parameter/parameter.h" diff --git a/source/module_io/ctrl_output_lcao.h b/source/module_io/ctrl_output_lcao.h index fd65d533af..75a565225a 100644 --- a/source/module_io/ctrl_output_lcao.h +++ b/source/module_io/ctrl_output_lcao.h @@ -11,7 +11,7 @@ #include "source_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle #include "module_hamilt_lcao/module_gint/gint_k.h" // use Gint_k #include "source_basis/module_pw/pw_basis_k.h" // use ModulePW::PW_Basis_K and ModulePW::PW_Basis -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" // use Structure_Factor +#include "source_pw/hamilt_pwdft/structure_factor.h" // use Structure_Factor #include "module_rdmft/rdmft.h" // use RDMFT codes #ifdef __EXX #include "module_ri/Exx_LRI_interface.h" // use EXX codes diff --git a/source/module_io/get_pchg_lcao.cpp b/source/module_io/get_pchg_lcao.cpp index 6c9d40a784..ae2f13c585 100644 --- a/source/module_io/get_pchg_lcao.cpp +++ b/source/module_io/get_pchg_lcao.cpp @@ -9,7 +9,7 @@ #include "source_estate/module_dm/cal_dm_psi.h" #include "source_estate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/cube_io.h" IState_Charge::IState_Charge(psi::Psi* psi_gamma_in, const Parallel_Orbitals* ParaV_in) diff --git a/source/module_io/get_pchg_lcao.h b/source/module_io/get_pchg_lcao.h index 5933b43a8d..e7ab3ea868 100644 --- a/source/module_io/get_pchg_lcao.h +++ b/source/module_io/get_pchg_lcao.h @@ -6,7 +6,7 @@ #include "module_hamilt_lcao/module_gint/gint.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "source_psi/psi.h" #include diff --git a/source/module_io/get_pchg_pw.h b/source/module_io/get_pchg_pw.h index ccb341f41f..92056ff799 100644 --- a/source/module_io/get_pchg_pw.h +++ b/source/module_io/get_pchg_pw.h @@ -10,7 +10,7 @@ #include "source_estate/elecstate.h" #include "source_estate/module_charge/charge.h" #include "source_estate/module_charge/symmetry_rho.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "source_psi/psi.h" #include diff --git a/source/module_io/get_wf_lcao.cpp b/source/module_io/get_wf_lcao.cpp index 52a02bbd60..d924215912 100644 --- a/source/module_io/get_wf_lcao.cpp +++ b/source/module_io/get_wf_lcao.cpp @@ -4,7 +4,7 @@ #include "source_base/global_variable.h" #include "source_base/memory.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/cube_io.h" #include "module_io/write_wfc_pw.h" #include "module_io/write_wfc_r.h" diff --git a/source/module_io/get_wf_lcao.h b/source/module_io/get_wf_lcao.h index e7451eb876..8a2ab998ce 100644 --- a/source/module_io/get_wf_lcao.h +++ b/source/module_io/get_wf_lcao.h @@ -6,7 +6,7 @@ #include "source_estate/elecstate.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" #include diff --git a/source/module_io/get_wf_pw.h b/source/module_io/get_wf_pw.h index cf6131e8de..b54a629dfb 100644 --- a/source/module_io/get_wf_pw.h +++ b/source/module_io/get_wf_pw.h @@ -9,7 +9,7 @@ #include "source_cell/unitcell.h" #include "source_estate/elecstate.h" #include "source_estate/module_charge/symmetry_rho.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "source_psi/psi.h" #include diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index d167fa3016..83ddfff5b7 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -6,7 +6,7 @@ #include "source_cell/unitcell.h" #include "source_estate/occupy.h" #include "module_hamilt_general/module_surchem/surchem.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/berryphase.h" #include "module_parameter/parameter.h" #include "module_relax/ions_move_basic.h" diff --git a/source/module_io/numerical_basis.cpp b/source/module_io/numerical_basis.cpp index 0deead732f..b4c02984a6 100644 --- a/source/module_io/numerical_basis.cpp +++ b/source/module_io/numerical_basis.cpp @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_base/vector3.h" #include "source_cell/module_symmetry/symmetry.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/numerical_basis_jyjy.h" #include "winput.h" diff --git a/source/module_io/numerical_basis.h b/source/module_io/numerical_basis.h index 4b9097827d..68b4152c84 100644 --- a/source/module_io/numerical_basis.h +++ b/source/module_io/numerical_basis.h @@ -17,7 +17,7 @@ #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" //========================================================== // CLASS : diff --git a/source/module_io/numerical_descriptor.cpp b/source/module_io/numerical_descriptor.cpp index 2fce339038..1f5e9a7f85 100644 --- a/source/module_io/numerical_descriptor.cpp +++ b/source/module_io/numerical_descriptor.cpp @@ -1,5 +1,5 @@ #include "numerical_descriptor.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "source_cell/module_symmetry/symmetry.h" #include "winput.h" diff --git a/source/module_io/read_cube.cpp b/source/module_io/read_cube.cpp index 6f487709a5..d38bf592bb 100644 --- a/source/module_io/read_cube.cpp +++ b/source/module_io/read_cube.cpp @@ -1,6 +1,6 @@ #include "module_io/cube_io.h" #include -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include // use std::memcpy bool ModuleIO::read_vdata_palgrid( diff --git a/source/module_io/read_wf2rho_pw.cpp b/source/module_io/read_wf2rho_pw.cpp index dc60577ea1..9d2a69e7bc 100644 --- a/source/module_io/read_wf2rho_pw.cpp +++ b/source/module_io/read_wf2rho_pw.cpp @@ -2,7 +2,7 @@ #include "read_wfc_pw.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_estate/module_charge/symmetry_rho.h" #include "module_parameter/parameter.h" #include "source_estate/kernels/elecstate_op.h" diff --git a/source/module_io/td_current_io.cpp b/source/module_io/td_current_io.cpp index 56a281bee8..5172c1eb0a 100644 --- a/source/module_io/td_current_io.cpp +++ b/source/module_io/td_current_io.cpp @@ -12,7 +12,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/module_tddft/td_current.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #ifdef __LCAO diff --git a/source/module_io/test/for_testing_input_conv.h b/source/module_io/test/for_testing_input_conv.h index 8724ccb9a5..b1c3372b2f 100644 --- a/source/module_io/test/for_testing_input_conv.h +++ b/source/module_io/test/for_testing_input_conv.h @@ -14,8 +14,8 @@ #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_hsolver/hsolver_lcao.h" #include "module_io/berryphase.h" #include "module_io/restart.h" diff --git a/source/module_io/test/for_testing_klist.h b/source/module_io/test/for_testing_klist.h index a8e6ee67e6..d0eabf1d12 100644 --- a/source/module_io/test/for_testing_klist.h +++ b/source/module_io/test/for_testing_klist.h @@ -11,9 +11,9 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/berryphase.h" bool berryphase::berry_phase_flag=0; diff --git a/source/module_io/test/read_wf2rho_pw_test.cpp b/source/module_io/test/read_wf2rho_pw_test.cpp index 29273f37c4..f52b5459f4 100644 --- a/source/module_io/test/read_wf2rho_pw_test.cpp +++ b/source/module_io/test/read_wf2rho_pw_test.cpp @@ -9,7 +9,7 @@ #include "source_estate/module_charge/charge.h" #include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_general/module_xc/xc_functional.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/read_wf2rho_pw.h" #include "module_io/write_wfc_pw.h" #include "module_io/filename.h" // mohan add 2025-05-17 diff --git a/source/module_io/test_serial/rho_io_test.cpp b/source/module_io/test_serial/rho_io_test.cpp index bb79bf4b91..8729f148c5 100644 --- a/source/module_io/test_serial/rho_io_test.cpp +++ b/source/module_io/test_serial/rho_io_test.cpp @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "module_io/cube_io.h" #include "prepare_unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #ifdef __LCAO InfoNonlocal::InfoNonlocal() diff --git a/source/module_io/to_wannier90.cpp b/source/module_io/to_wannier90.cpp index 2ee7b276dc..a57a10126b 100644 --- a/source/module_io/to_wannier90.cpp +++ b/source/module_io/to_wannier90.cpp @@ -5,7 +5,7 @@ #include "source_base/math_polyint.h" #include "source_base/math_sphbes.h" #include "source_base/math_ylmreal.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" toWannier90::toWannier90() { diff --git a/source/module_io/to_wannier90_lcao.cpp b/source/module_io/to_wannier90_lcao.cpp index e4ad647a4a..af88da4c4a 100644 --- a/source/module_io/to_wannier90_lcao.cpp +++ b/source/module_io/to_wannier90_lcao.cpp @@ -9,7 +9,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/scalapack_connector.h" #include "module_hamilt_lcao/module_hcontainer/atom_pair.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include #include diff --git a/source/module_io/to_wannier90_lcao.h b/source/module_io/to_wannier90_lcao.h index bb5bce9377..eca2f9bf46 100644 --- a/source/module_io/to_wannier90_lcao.h +++ b/source/module_io/to_wannier90_lcao.h @@ -23,7 +23,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h" #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb.h" #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_psi/psi.h" #include "single_R_io.h" #include "to_wannier90.h" diff --git a/source/module_io/to_wannier90_lcao_in_pw.cpp b/source/module_io/to_wannier90_lcao_in_pw.cpp index 38dcfec94a..634c7945a3 100644 --- a/source/module_io/to_wannier90_lcao_in_pw.cpp +++ b/source/module_io/to_wannier90_lcao_in_pw.cpp @@ -1,7 +1,7 @@ #include "to_wannier90_lcao_in_pw.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/math_integral.h" #include "source_base/math_polyint.h" #include "source_base/math_sphbes.h" diff --git a/source/module_io/to_wannier90_lcao_in_pw.h b/source/module_io/to_wannier90_lcao_in_pw.h index 4557b2338b..7437881763 100644 --- a/source/module_io/to_wannier90_lcao_in_pw.h +++ b/source/module_io/to_wannier90_lcao_in_pw.h @@ -17,7 +17,7 @@ #include "source_basis/module_ao/ORB_read.h" #include "source_cell/klist.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_psi/psi.h" #include "single_R_io.h" #include "to_wannier90.h" diff --git a/source/module_io/to_wannier90_pw.cpp b/source/module_io/to_wannier90_pw.cpp index fe9354f778..26eb145108 100644 --- a/source/module_io/to_wannier90_pw.cpp +++ b/source/module_io/to_wannier90_pw.cpp @@ -1,7 +1,7 @@ #include "to_wannier90_pw.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/math_integral.h" #include "source_base/math_polyint.h" #include "source_base/math_sphbes.h" diff --git a/source/module_io/unk_overlap_lcao.cpp b/source/module_io/unk_overlap_lcao.cpp index f40ca9e872..b8ed9a417e 100644 --- a/source/module_io/unk_overlap_lcao.cpp +++ b/source/module_io/unk_overlap_lcao.cpp @@ -4,7 +4,7 @@ #include "ctime" #include "source_base/scalapack_connector.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" unkOverlap_lcao::unkOverlap_lcao() { diff --git a/source/module_io/unk_overlap_pw.cpp b/source/module_io/unk_overlap_pw.cpp index 763caf5c5e..db61be105b 100644 --- a/source/module_io/unk_overlap_pw.cpp +++ b/source/module_io/unk_overlap_pw.cpp @@ -1,6 +1,6 @@ #include "unk_overlap_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" unkOverlap_pw::unkOverlap_pw() diff --git a/source/module_io/winput.cpp b/source/module_io/winput.cpp index 70e8343b44..52cbecef81 100644 --- a/source/module_io/winput.cpp +++ b/source/module_io/winput.cpp @@ -4,7 +4,7 @@ #include "mpi.h" #endif -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include #include diff --git a/source/module_io/write_HS.hpp b/source/module_io/write_HS.hpp index db087c1bba..de6e7934a0 100644 --- a/source/module_io/write_HS.hpp +++ b/source/module_io/write_HS.hpp @@ -4,7 +4,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/filename.h" // use filename_output function diff --git a/source/module_io/write_HS_R.h b/source/module_io/write_HS_R.h index 5201126ab7..3835befae4 100644 --- a/source/module_io/write_HS_R.h +++ b/source/module_io/write_HS_R.h @@ -6,7 +6,7 @@ #include "source_cell/klist.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace ModuleIO { diff --git a/source/module_io/write_HS_sparse.cpp b/source/module_io/write_HS_sparse.cpp index 371afd26c8..39141b7214 100644 --- a/source/module_io/write_HS_sparse.cpp +++ b/source/module_io/write_HS_sparse.cpp @@ -4,7 +4,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "single_R_io.h" void ModuleIO::save_HSR_sparse(const int& istep, diff --git a/source/module_io/write_cube.cpp b/source/module_io/write_cube.cpp index 3427d444cd..1ab3fd510e 100644 --- a/source/module_io/write_cube.cpp +++ b/source/module_io/write_cube.cpp @@ -1,6 +1,6 @@ #include "source_base/element_name.h" #include "source_base/parallel_comm.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/cube_io.h" #include "module_parameter/parameter.h" diff --git a/source/module_io/write_dipole.cpp b/source/module_io/write_dipole.cpp index 99b0b6e3f1..ad0838475a 100644 --- a/source/module_io/write_dipole.cpp +++ b/source/module_io/write_dipole.cpp @@ -1,7 +1,7 @@ #include "source_base/parallel_reduce.h" #include "source_estate/module_charge/charge.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/dipole_io.h" // fuxiang add 2017-03-15 diff --git a/source/module_io/write_dmr.cpp b/source/module_io/write_dmr.cpp index 304b77f71e..6aaa48583c 100644 --- a/source/module_io/write_dmr.cpp +++ b/source/module_io/write_dmr.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_hamilt_lcao/module_hcontainer/output_hcontainer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include diff --git a/source/module_io/write_elecstat_pot.cpp b/source/module_io/write_elecstat_pot.cpp index 0f3dd542da..2959440278 100644 --- a/source/module_io/write_elecstat_pot.cpp +++ b/source/module_io/write_elecstat_pot.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_estate/module_pot/efield.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/cube_io.h" #include "module_io/output_log.h" #include "write_elecstat_pot.h" diff --git a/source/module_io/write_elf.cpp b/source/module_io/write_elf.cpp index 2f8004c313..be24410504 100644 --- a/source/module_io/write_elf.cpp +++ b/source/module_io/write_elf.cpp @@ -1,6 +1,6 @@ #include "write_elf.h" #include "module_io/cube_io.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace ModuleIO { diff --git a/source/module_io/write_vxc_lip.hpp b/source/module_io/write_vxc_lip.hpp index 71142d1d27..8c2414358b 100644 --- a/source/module_io/write_vxc_lip.hpp +++ b/source/module_io/write_vxc_lip.hpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/module_container/base/third_party/blas.h" -#include "module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h" +#include "source_pw/hamilt_pwdft/operator_pw/veff_pw.h" #include "source_psi/psi.h" #include "source_cell/unitcell.h" #include "source_cell/klist.h" diff --git a/source/module_io/write_wfc_r.cpp b/source/module_io/write_wfc_r.cpp index 1a52e581b9..ef52c4347a 100644 --- a/source/module_io/write_wfc_r.cpp +++ b/source/module_io/write_wfc_r.cpp @@ -11,7 +11,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "write_wfc_r.h" #include diff --git a/source/module_lr/operator_casida/operator_lr_hxc.cpp b/source/module_lr/operator_casida/operator_lr_hxc.cpp index afb929685b..ebff00e5f1 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.cpp +++ b/source/module_lr/operator_casida/operator_lr_hxc.cpp @@ -9,7 +9,7 @@ // #include "module_hamilt_lcao/hamilt_lcaodft/DM_gamma_2d_to_grid.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_lr/ao_to_mo_transformer/ao_to_mo.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" inline double conj(double a) { return a; } inline std::complex conj(std::complex a) { return std::conj(a); } diff --git a/source/module_lr/potentials/pot_hxc_lrtd.cpp b/source/module_lr/potentials/pot_hxc_lrtd.cpp index 288ed278ec..d3105c628a 100644 --- a/source/module_lr/potentials/pot_hxc_lrtd.cpp +++ b/source/module_lr/potentials/pot_hxc_lrtd.cpp @@ -6,7 +6,7 @@ #include #include "module_lr/utils/lr_util.h" #include "module_lr/utils/lr_util_xc.hpp" -#include "module_hamilt_pw/hamilt_pwdft/global.h" // tmp, for pgrid +#include "source_pw/hamilt_pwdft/global.h" // tmp, for pgrid #define FXC_PARA_TYPE const double* const rho, ModuleBase::matrix& v_eff, const std::vector& ispin_op = { 0,0 } namespace LR { diff --git a/source/module_lr/potentials/xc_kernel.h b/source/module_lr/potentials/xc_kernel.h index 354d22816a..e8489126e9 100644 --- a/source/module_lr/potentials/xc_kernel.h +++ b/source/module_lr/potentials/xc_kernel.h @@ -1,7 +1,7 @@ #pragma once #include "source_basis/module_pw/pw_basis.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "source_estate/module_charge/charge.h" #define CREF(x) const std::vector& x = x##_; #define CREF3(x) const std::vector>& x = x##_; diff --git a/source/module_lr/utils/gint_move.hpp b/source/module_lr/utils/gint_move.hpp index 6b532073a2..ace1aca25c 100644 --- a/source/module_lr/utils/gint_move.hpp +++ b/source/module_lr/utils/gint_move.hpp @@ -5,7 +5,7 @@ #include "module_hamilt_lcao/module_gint/grid_technique.h" // Here will be the only place where GlobalCs are used (to be moved) in module_lr -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" template using D2 = void(*) (T**, size_t); diff --git a/source/module_rdmft/rdmft.cpp b/source/module_rdmft/rdmft.cpp index b69e6535ee..50fec6cef1 100644 --- a/source/module_rdmft/rdmft.cpp +++ b/source/module_rdmft/rdmft.cpp @@ -6,7 +6,7 @@ #include "rdmft.h" #include "module_rdmft/rdmft_tools.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/parallel_reduce.h" #include "source_cell/module_symmetry/symmetry.h" diff --git a/source/module_rdmft/rdmft.h b/source/module_rdmft/rdmft.h index aa742b7a03..63707630bf 100644 --- a/source/module_rdmft/rdmft.h +++ b/source/module_rdmft/rdmft.h @@ -6,7 +6,7 @@ #define RDMFT_H #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_psi/psi.h" #include "source_base/matrix.h" diff --git a/source/module_rdmft/rdmft_tools.cpp b/source/module_rdmft/rdmft_tools.cpp index d24389e0ae..70cd78e8a9 100644 --- a/source/module_rdmft/rdmft_tools.cpp +++ b/source/module_rdmft/rdmft_tools.cpp @@ -3,7 +3,7 @@ // DATE : 2024-03-11 //========================================================== #include "module_rdmft/rdmft_tools.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" // used by class Veff_rdmft #include "source_base/tool_title.h" #include "source_base/timer.h" @@ -11,7 +11,7 @@ #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_estate/module_pot/pot_local.h" #include "source_estate/module_pot/pot_xc.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include #include diff --git a/source/module_rdmft/rdmft_tools.h b/source/module_rdmft/rdmft_tools.h index 913dd42a5d..ac3db2744d 100644 --- a/source/module_rdmft/rdmft_tools.h +++ b/source/module_rdmft/rdmft_tools.h @@ -17,7 +17,7 @@ #include "source_base/parallel_2d.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_base/parallel_reduce.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_estate/module_dm/cal_dm_psi.h" #include "source_estate/module_dm/density_matrix.h" diff --git a/source/module_relax/bfgs.cpp b/source/module_relax/bfgs.cpp index 147798817a..b92440cf2c 100644 --- a/source/module_relax/bfgs.cpp +++ b/source/module_relax/bfgs.cpp @@ -1,5 +1,5 @@ #include "bfgs.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/matrix3.h" #include "module_parameter/parameter.h" #include "ions_move_basic.h" diff --git a/source/module_relax/lbfgs.cpp b/source/module_relax/lbfgs.cpp index 156e04bd33..d3388ba22e 100644 --- a/source/module_relax/lbfgs.cpp +++ b/source/module_relax/lbfgs.cpp @@ -1,5 +1,5 @@ #include "lbfgs.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/matrix3.h" #include "module_parameter/parameter.h" #include "ions_move_basic.h" diff --git a/source/module_relax/line_search.cpp b/source/module_relax/line_search.cpp index 138f36ca51..6fa06ca909 100644 --- a/source/module_relax/line_search.cpp +++ b/source/module_relax/line_search.cpp @@ -1,6 +1,6 @@ #include "line_search.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include #include diff --git a/source/module_relax/relax_driver.cpp b/source/module_relax/relax_driver.cpp index 6b203312ca..216ff1f760 100644 --- a/source/module_relax/relax_driver.cpp +++ b/source/module_relax/relax_driver.cpp @@ -1,7 +1,7 @@ #include "relax_driver.h" #include "source_base/global_file.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" // use chr. +#include "source_pw/hamilt_pwdft/global.h" // use chr. #include "module_io/cif_io.h" #include "module_io/json_output/output_info.h" #include "module_io/output_log.h" diff --git a/source/module_relax/relax_sync.cpp b/source/module_relax/relax_sync.cpp index 7f06994f88..6480b361b9 100644 --- a/source/module_relax/relax_sync.cpp +++ b/source/module_relax/relax_sync.cpp @@ -6,7 +6,7 @@ #include "source_base/tool_title.h" #include "source_cell/update_cell.h" #include "source_cell/print_cell.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "module_relax/ions_move_basic.h" diff --git a/source/module_relax/test/relax_test.h b/source/module_relax/test/relax_test.h index 094b55fa3e..4edbd7d3d8 100644 --- a/source/module_relax/test/relax_test.h +++ b/source/module_relax/test/relax_test.h @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" namespace GlobalC { diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index 06e2b51685..c5800f46c5 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -12,7 +12,7 @@ #include "RI_Util.h" #include "../source_base/tool_title.h" #include "../source_base/timer.h" -#include "../module_hamilt_pw/hamilt_pwdft/global.h" +#include "../source_pw/hamilt_pwdft/global.h" #include #include diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp index 6e11d620de..5d1ab11893 100644 --- a/source/module_ri/LRI_CV_Tools.hpp +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -9,7 +9,7 @@ #include "LRI_CV_Tools.h" #include "Inverse_Matrix.h" #include "../source_base/mathzone.h" -#include "../module_hamilt_pw/hamilt_pwdft/global.h" +#include "../source_pw/hamilt_pwdft/global.h" template RI::Tensor diff --git a/source/module_ri/Matrix_Orbs11.cpp b/source/module_ri/Matrix_Orbs11.cpp index 8849b565f8..d11bd02b98 100644 --- a/source/module_ri/Matrix_Orbs11.cpp +++ b/source/module_ri/Matrix_Orbs11.cpp @@ -7,7 +7,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Matrix_Orbs11::init(const int mode, const UnitCell& ucell, diff --git a/source/module_ri/Matrix_Orbs11.hpp b/source/module_ri/Matrix_Orbs11.hpp index 06cac6415c..2b2dfea797 100644 --- a/source/module_ri/Matrix_Orbs11.hpp +++ b/source/module_ri/Matrix_Orbs11.hpp @@ -8,7 +8,7 @@ #include "Matrix_Orbs11.h" #include "RI_Util.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" template RI::Tensor Matrix_Orbs11::cal_overlap_matrix( diff --git a/source/module_ri/Matrix_Orbs21.cpp b/source/module_ri/Matrix_Orbs21.cpp index 50c37e0b0a..c32de48245 100644 --- a/source/module_ri/Matrix_Orbs21.cpp +++ b/source/module_ri/Matrix_Orbs21.cpp @@ -7,7 +7,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Matrix_Orbs21::init(const int mode, const UnitCell& ucell, diff --git a/source/module_ri/Matrix_Orbs21.hpp b/source/module_ri/Matrix_Orbs21.hpp index a24f73cacc..de04abe601 100644 --- a/source/module_ri/Matrix_Orbs21.hpp +++ b/source/module_ri/Matrix_Orbs21.hpp @@ -8,7 +8,7 @@ #include "Matrix_Orbs21.h" #include "RI_Util.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" template RI::Tensor Matrix_Orbs21::cal_overlap_matrix( diff --git a/source/module_ri/Matrix_Orbs22.cpp b/source/module_ri/Matrix_Orbs22.cpp index e001fbf157..0888208c4a 100644 --- a/source/module_ri/Matrix_Orbs22.cpp +++ b/source/module_ri/Matrix_Orbs22.cpp @@ -7,7 +7,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Matrix_Orbs22::init(const int mode, const UnitCell& ucell, diff --git a/source/module_ri/Matrix_Orbs22.hpp b/source/module_ri/Matrix_Orbs22.hpp index 79d3a24621..086cc95a62 100644 --- a/source/module_ri/Matrix_Orbs22.hpp +++ b/source/module_ri/Matrix_Orbs22.hpp @@ -8,7 +8,7 @@ #include "Matrix_Orbs22.h" #include "RI_Util.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" template RI::Tensor Matrix_Orbs22::cal_overlap_matrix( diff --git a/source/module_ri/RI_2D_Comm.cpp b/source/module_ri/RI_2D_Comm.cpp index a1c38cabeb..a4bab878c3 100644 --- a/source/module_ri/RI_2D_Comm.cpp +++ b/source/module_ri/RI_2D_Comm.cpp @@ -5,7 +5,7 @@ //======================= #include "RI_2D_Comm.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_cell/klist.h" #include diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp index 4f8e0242fc..d89ceaf8a5 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -8,7 +8,7 @@ #include "RI_2D_Comm.h" #include "RI_Util.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/tool_title.h" #include "source_base/timer.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" diff --git a/source/module_ri/RI_Util.hpp b/source/module_ri/RI_Util.hpp index d8c027df42..81fb3c08c8 100644 --- a/source/module_ri/RI_Util.hpp +++ b/source/module_ri/RI_Util.hpp @@ -7,7 +7,7 @@ #define RI_UTIL_HPP #include "RI_Util.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/global_function.h" namespace RI_Util diff --git a/source/module_ri/conv_coulomb_pot_k.cpp b/source/module_ri/conv_coulomb_pot_k.cpp index 000be02e91..82d6e5c7c4 100644 --- a/source/module_ri/conv_coulomb_pot_k.cpp +++ b/source/module_ri/conv_coulomb_pot_k.cpp @@ -2,7 +2,7 @@ #include "../source_base/constants.h" #include "module_parameter/parameter.h" #include "../source_basis/module_ao/ORB_atomic_lm.h" -#include "../module_hamilt_pw/hamilt_pwdft/global.h" +#include "../source_pw/hamilt_pwdft/global.h" namespace Conv_Coulomb_Pot_K { diff --git a/source/module_ri/exx_abfs-construct_orbs.cpp b/source/module_ri/exx_abfs-construct_orbs.cpp index f9869cf537..3f83b12b5c 100644 --- a/source/module_ri/exx_abfs-construct_orbs.cpp +++ b/source/module_ri/exx_abfs-construct_orbs.cpp @@ -5,7 +5,7 @@ #include "source_base/gram_schmidt_orth-inl.h" #include "source_base/gram_schmidt_orth.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" //for ucell +#include "source_pw/hamilt_pwdft/global.h" //for ucell #include "module_ri/test_code/exx_abfs-construct_orbs-test.h" // Peize Lin test std::vector>> Exx_Abfs::Construct_Orbs::change_orbs( diff --git a/source/module_ri/exx_abfs-io.cpp b/source/module_ri/exx_abfs-io.cpp index e395f24514..864422f286 100644 --- a/source/module_ri/exx_abfs-io.cpp +++ b/source/module_ri/exx_abfs-io.cpp @@ -5,7 +5,7 @@ #include "exx_abfs-io.h" #include "exx_abfs-jle.h" #include "exx_abfs-abfs_index.h" -#include "../module_hamilt_pw/hamilt_pwdft/global.h" +#include "../source_pw/hamilt_pwdft/global.h" #include "../source_basis/module_ao/ORB_read.h" #include "../source_base/global_function.h" #include "../source_base/math_integral.h" // mohan add 2021-04-03 diff --git a/source/module_ri/exx_abfs-jle.cpp b/source/module_ri/exx_abfs-jle.cpp index 7ffdce6a34..9d636968bf 100644 --- a/source/module_ri/exx_abfs-jle.cpp +++ b/source/module_ri/exx_abfs-jle.cpp @@ -1,7 +1,7 @@ #include "exx_abfs-jle.h" #include "module_parameter/parameter.h" -#include "../module_hamilt_pw/hamilt_pwdft/global.h" +#include "../source_pw/hamilt_pwdft/global.h" #include "../source_basis/module_ao/ORB_read.h" #include "../source_base/global_function.h" #include "../source_base/mathzone.h" diff --git a/source/module_ri/exx_lip.hpp b/source/module_ri/exx_lip.hpp index e40a3b9264..d474711549 100644 --- a/source/module_ri/exx_lip.hpp +++ b/source/module_ri/exx_lip.hpp @@ -11,7 +11,7 @@ #include "source_base/vector3.h" #include "source_base/global_function.h" #include "source_base/vector3.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_cell/klist.h" #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" #include "source_base/lapack_connector.h" @@ -21,7 +21,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_psi/psi_init.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_base/tool_title.h" #include "source_base/timer.h" diff --git a/source/module_ri/exx_opt_orb-print.cpp b/source/module_ri/exx_opt_orb-print.cpp index 9c78206b6f..76a7fedde7 100644 --- a/source/module_ri/exx_opt_orb-print.cpp +++ b/source/module_ri/exx_opt_orb-print.cpp @@ -1,5 +1,5 @@ #include "exx_opt_orb.h" -#include "../module_hamilt_pw/hamilt_pwdft/global.h" +#include "../source_pw/hamilt_pwdft/global.h" #include "exx_abfs-jle.h" void Exx_Opt_Orb::print_matrix( diff --git a/source/module_ri/exx_opt_orb.cpp b/source/module_ri/exx_opt_orb.cpp index ab93019177..0591bf59ec 100644 --- a/source/module_ri/exx_opt_orb.cpp +++ b/source/module_ri/exx_opt_orb.cpp @@ -1,5 +1,5 @@ #include "exx_opt_orb.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_basis/module_ao/ORB_atomic_lm.h" #include "exx_abfs.h" #include "exx_abfs-abfs_index.h" diff --git a/source/module_ri/module_exx_symmetry/symmetry_rotation.cpp b/source/module_ri/module_exx_symmetry/symmetry_rotation.cpp index 7bdd28436c..36b29043c7 100644 --- a/source/module_ri/module_exx_symmetry/symmetry_rotation.cpp +++ b/source/module_ri/module_exx_symmetry/symmetry_rotation.cpp @@ -8,7 +8,7 @@ #include "source_base/timer.h" #include "source_base/mathzone.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace ModuleSymmetry { diff --git a/source/source_basis/module_pw/module_fft/fft_cuda.cpp b/source/source_basis/module_pw/module_fft/fft_cuda.cpp index bbcc603491..ef94e6b81d 100644 --- a/source/source_basis/module_pw/module_fft/fft_cuda.cpp +++ b/source/source_basis/module_pw/module_fft/fft_cuda.cpp @@ -1,7 +1,7 @@ #include "fft_cuda.h" #include "source_base/module_device/memory_op.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace ModulePW { diff --git a/source/source_basis/module_pw/module_fft/fft_rocm.cpp b/source/source_basis/module_pw/module_fft/fft_rocm.cpp index 0e947141b9..fcaa41fc02 100644 --- a/source/source_basis/module_pw/module_fft/fft_rocm.cpp +++ b/source/source_basis/module_pw/module_fft/fft_rocm.cpp @@ -1,6 +1,6 @@ #include "fft_rocm.h" #include "source_base/module_device/memory_op.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace ModulePW { template diff --git a/source/source_cell/bcast_cell.cpp b/source/source_cell/bcast_cell.cpp index d0863df131..826d4343f7 100644 --- a/source/source_cell/bcast_cell.cpp +++ b/source/source_cell/bcast_cell.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #ifdef __EXX #include "module_ri/serialization_cereal.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #endif namespace unitcell { diff --git a/source/source_cell/klist.cpp b/source/source_cell/klist.cpp index 8b7b6f0b37..5728e95186 100644 --- a/source/source_cell/klist.cpp +++ b/source/source_cell/klist.cpp @@ -7,7 +7,7 @@ #include "source_base/parallel_global.h" #include "source_base/parallel_reduce.h" #include "source_cell/module_symmetry/symmetry.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/berryphase.h" #include "module_parameter/parameter.h" diff --git a/source/source_cell/module_neighbor/sltk_grid_driver.h b/source/source_cell/module_neighbor/sltk_grid_driver.h index 99bb1dd993..cde772b519 100644 --- a/source/source_cell/module_neighbor/sltk_grid_driver.h +++ b/source/source_cell/module_neighbor/sltk_grid_driver.h @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "source_base/vector3.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "sltk_atom.h" #include "sltk_grid.h" diff --git a/source/source_cell/read_atom_species.cpp b/source/source_cell/read_atom_species.cpp index 0389091131..2a24c41276 100644 --- a/source/source_cell/read_atom_species.cpp +++ b/source/source_cell/read_atom_species.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/tool_title.h" #ifdef __EXX -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_ri/serialization_cereal.h" #endif namespace unitcell diff --git a/source/source_cell/read_atoms.cpp b/source/source_cell/read_atoms.cpp index 2ac924ecbc..b9a593321e 100644 --- a/source/source_cell/read_atoms.cpp +++ b/source/source_cell/read_atoms.cpp @@ -10,7 +10,7 @@ #include "source_estate/read_orb.h" #include "source_base/timer.h" #include "source_base/constants.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/formatter.h" #include "source_base/mathzone.h" diff --git a/source/source_cell/setup_nonlocal.cpp b/source/source_cell/setup_nonlocal.cpp index 17db44b209..0bc2404ed3 100644 --- a/source/source_cell/setup_nonlocal.cpp +++ b/source/source_cell/setup_nonlocal.cpp @@ -4,8 +4,8 @@ #include "module_parameter/parameter.h" #ifdef __LCAO -//#include "../module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/soc.h" +//#include "../source_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/soc.h" // mohan add 2013-08-02 // In order to get rid of the read in file .NONLOCAL. diff --git a/source/source_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp index 5d937217dc..fca0e33d4f 100644 --- a/source/source_cell/test/klist_test.cpp +++ b/source/source_cell/test/klist_test.cpp @@ -12,9 +12,9 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/berryphase.h" #include "module_parameter/parameter.h" #undef private diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp index f48e3796fe..0097a53aaf 100644 --- a/source/source_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -19,9 +19,9 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/berryphase.h" #undef private bool berryphase::berry_phase_flag = false; diff --git a/source/source_esolver/CMakeLists.txt b/source/source_esolver/CMakeLists.txt index d376435041..0c01b2a13a 100644 --- a/source/source_esolver/CMakeLists.txt +++ b/source/source_esolver/CMakeLists.txt @@ -29,8 +29,8 @@ add_library( esolver OBJECT ${objects} - ../module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp - ../module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h + ../source_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp + ../source_pw/hamilt_pwdft/module_exx_helper/exx_helper.h ) if(ENABLE_COVERAGE) diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index d525b475c9..2bc2ead2e9 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -6,7 +6,7 @@ #include "source_estate/read_pseudo.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_vdw/vdw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/cif_io.h" #include "module_io/cube_io.h" #include "module_io/json_output/init_info.h" diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index 958ef76545..eb8cd0b40d 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -23,10 +23,10 @@ #include "module_hamilt_general/module_surchem/surchem.h" //! local pseudopotential -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" //! structure factor related to plane wave basis -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index f563487613..f8060c07a2 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -5,7 +5,7 @@ #include "source_base/timer.h" #include "source_base/global_variable.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "module_hamilt_lcao/module_dftu/dftu.h" diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index c5506da1f3..483ae23d5a 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -41,7 +41,7 @@ #include "source_estate/occupy.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" // need DeePKS_init #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" #include diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 101d66b8c2..f116b0d801 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -19,7 +19,7 @@ #include "source_estate/occupy.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" //-----HSolver ElecState Hamilt-------- diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index d8906eda65..6518de83c6 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -1,6 +1,6 @@ #include "esolver_ks_lcaopw.h" -#include "module_hamilt_pw/hamilt_pwdft/elecond.h" +#include "source_pw/hamilt_pwdft/elecond.h" #include "module_io/input_conv.h" #include "module_io/output_log.h" @@ -10,17 +10,17 @@ #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/occupy.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" //-----force------------------- -#include "module_hamilt_pw/hamilt_pwdft/forces.h" +#include "source_pw/hamilt_pwdft/forces.h" //-----stress------------------ -#include "module_hamilt_pw/hamilt_pwdft/stress_pw.h" +#include "source_pw/hamilt_pwdft/stress_pw.h" //--------------------------------------------------- #include "source_base/memory.h" #include "source_estate/elecstate_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/hamilt_lcaopw.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "source_hsolver/diago_iter_assist.h" #include "source_hsolver/hsolver_lcaopw.h" #include "source_hsolver/kernels/dngvd_op.h" diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index bf6a1bf8bf..59f5fdb682 100644 --- a/source/source_esolver/esolver_ks_pw.cpp +++ b/source/source_esolver/esolver_ks_pw.cpp @@ -13,11 +13,11 @@ #include "module_hamilt_general/module_vdw/vdw.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/elecond.h" -#include "module_hamilt_pw/hamilt_pwdft/forces.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" -#include "module_hamilt_pw/hamilt_pwdft/stress_pw.h" +#include "source_pw/hamilt_pwdft/elecond.h" +#include "source_pw/hamilt_pwdft/forces.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/onsite_projector.h" +#include "source_pw/hamilt_pwdft/stress_pw.h" #include "source_hsolver/diago_iter_assist.h" #include "source_hsolver/hsolver_pw.h" #include "source_hsolver/kernels/dngvd_op.h" diff --git a/source/source_esolver/esolver_ks_pw.h b/source/source_esolver/esolver_ks_pw.h index bc9351be79..e21f19f516 100644 --- a/source/source_esolver/esolver_ks_pw.h +++ b/source/source_esolver/esolver_ks_pw.h @@ -1,10 +1,10 @@ #ifndef ESOLVER_KS_PW_H #define ESOLVER_KS_PW_H #include "./esolver_ks.h" -#include "module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h" +#include "source_pw/hamilt_pwdft/operator_pw/velocity_pw.h" #include "source_psi/psi_init.h" -#include "module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/module_exx_helper/exx_helper.h" +#include "source_pw/hamilt_pwdft/global.h" #include #include diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index 441e3bab9c..368d7ab0c8 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -8,13 +8,13 @@ #include "source_base/global_function.h" #include "source_estate/module_charge/symmetry_rho.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" #include "source_estate/cal_ux.h" //-----force------------------- -#include "module_hamilt_pw/hamilt_pwdft/forces.h" +#include "source_pw/hamilt_pwdft/forces.h" //-----stress------------------ -#include "module_hamilt_pw/hamilt_ofdft/of_stress_pw.h" +#include "source_pw/hamilt_ofdft/of_stress_pw.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_of.h b/source/source_esolver/esolver_of.h index 501d9fb22f..abe9476437 100644 --- a/source/source_esolver/esolver_of.h +++ b/source/source_esolver/esolver_of.h @@ -5,11 +5,11 @@ #include "source_base/opt_DCsrch.h" #include "source_base/opt_TN.hpp" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_pw/hamilt_ofdft/kedf_lkt.h" -#include "module_hamilt_pw/hamilt_ofdft/kedf_tf.h" -#include "module_hamilt_pw/hamilt_ofdft/kedf_vw.h" -#include "module_hamilt_pw/hamilt_ofdft/kedf_wt.h" -#include "module_hamilt_pw/hamilt_ofdft/kedf_ml.h" +#include "source_pw/hamilt_ofdft/kedf_lkt.h" +#include "source_pw/hamilt_ofdft/kedf_tf.h" +#include "source_pw/hamilt_ofdft/kedf_vw.h" +#include "source_pw/hamilt_ofdft/kedf_wt.h" +#include "source_pw/hamilt_ofdft/kedf_ml.h" #include "source_psi/psi.h" namespace ModuleESolver diff --git a/source/source_esolver/esolver_of_interface.cpp b/source/source_esolver/esolver_of_interface.cpp index 722f5451bf..8e8aa23fee 100644 --- a/source/source_esolver/esolver_of_interface.cpp +++ b/source/source_esolver/esolver_of_interface.cpp @@ -1,5 +1,5 @@ #include "esolver_of.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" namespace ModuleESolver diff --git a/source/source_esolver/esolver_of_tool.cpp b/source/source_esolver/esolver_of_tool.cpp index 96fbcdeba5..5ca724ca4a 100644 --- a/source/source_esolver/esolver_of_tool.cpp +++ b/source/source_esolver/esolver_of_tool.cpp @@ -3,7 +3,7 @@ #include "source_base/memory.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "source_estate/cal_ux.h" diff --git a/source/source_esolver/esolver_sdft_pw.cpp b/source/source_esolver/esolver_sdft_pw.cpp index 900928c3a4..6b8477e9cc 100644 --- a/source/source_esolver/esolver_sdft_pw.cpp +++ b/source/source_esolver/esolver_sdft_pw.cpp @@ -3,10 +3,10 @@ #include "source_base/global_variable.h" #include "source_base/memory.h" #include "source_estate/module_charge/symmetry_rho.h" -#include "module_hamilt_pw/hamilt_stodft/sto_dos.h" -#include "module_hamilt_pw/hamilt_stodft/sto_elecond.h" -#include "module_hamilt_pw/hamilt_stodft/sto_forces.h" -#include "module_hamilt_pw/hamilt_stodft/sto_stress_pw.h" +#include "source_pw/hamilt_stodft/sto_dos.h" +#include "source_pw/hamilt_stodft/sto_elecond.h" +#include "source_pw/hamilt_stodft/sto_forces.h" +#include "source_pw/hamilt_stodft/sto_stress_pw.h" #include "source_hsolver/diago_iter_assist.h" #include "module_parameter/parameter.h" diff --git a/source/source_esolver/esolver_sdft_pw.h b/source/source_esolver/esolver_sdft_pw.h index eeb1580c96..963c50d621 100644 --- a/source/source_esolver/esolver_sdft_pw.h +++ b/source/source_esolver/esolver_sdft_pw.h @@ -2,10 +2,10 @@ #define ESOLVER_SDFT_PW_H #include "esolver_ks_pw.h" -#include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" -#include "module_hamilt_pw/hamilt_stodft/sto_che.h" -#include "module_hamilt_pw/hamilt_stodft/sto_iter.h" -#include "module_hamilt_pw/hamilt_stodft/sto_wf.h" +#include "source_pw/hamilt_stodft/hamilt_sdft_pw.h" +#include "source_pw/hamilt_stodft/sto_che.h" +#include "source_pw/hamilt_stodft/sto_iter.h" +#include "source_pw/hamilt_stodft/sto_wf.h" namespace ModuleESolver { diff --git a/source/source_esolver/lcao_before_scf.cpp b/source/source_esolver/lcao_before_scf.cpp index 96590b47fa..0e7142d4a9 100644 --- a/source/source_esolver/lcao_before_scf.cpp +++ b/source/source_esolver/lcao_before_scf.cpp @@ -2,7 +2,7 @@ #include "source_esolver/esolver_ks_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" // #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index eed91cd2fb..63a2e32fd0 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -3,7 +3,7 @@ #include "source_esolver/esolver_ks_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" // #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" diff --git a/source/source_esolver/pw_others.cpp b/source/source_esolver/pw_others.cpp index 9f5cd667a0..b56efddd28 100644 --- a/source/source_esolver/pw_others.cpp +++ b/source/source_esolver/pw_others.cpp @@ -1,7 +1,7 @@ #include "esolver_ks_pw.h" #include "source_base/global_variable.h" -#include "module_hamilt_pw/hamilt_pwdft/elecond.h" +#include "source_pw/hamilt_pwdft/elecond.h" #include "module_io/input_conv.h" #include "module_io/output_log.h" @@ -11,18 +11,18 @@ #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/occupy.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" //-----force------------------- -#include "module_hamilt_pw/hamilt_pwdft/forces.h" +#include "source_pw/hamilt_pwdft/forces.h" //-----stress------------------ -#include "module_hamilt_pw/hamilt_pwdft/stress_pw.h" +#include "source_pw/hamilt_pwdft/stress_pw.h" //--------------------------------------------------- #include "source_base/memory.h" #include "source_base/module_device/device.h" #include "source_estate/elecstate_pw.h" #include "module_hamilt_general/module_vdw/vdw.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "source_hsolver/diago_iter_assist.h" #include "source_hsolver/hsolver_pw.h" #include "source_hsolver/kernels/dngvd_op.h" diff --git a/source/source_estate/elecstate_exx.cpp b/source/source_estate/elecstate_exx.cpp index f6d9acfc2d..fd9b929979 100644 --- a/source/source_estate/elecstate_exx.cpp +++ b/source/source_estate/elecstate_exx.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace elecstate { diff --git a/source/source_estate/elecstate_lcao.cpp b/source/source_estate/elecstate_lcao.cpp index cf2745de3c..d1521546a0 100644 --- a/source/source_estate/elecstate_lcao.cpp +++ b/source/source_estate/elecstate_lcao.cpp @@ -6,7 +6,7 @@ #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "module_hamilt_lcao/module_gint/temp_gint/gint_interface.h" diff --git a/source/source_estate/elecstate_pw.h b/source/source_estate/elecstate_pw.h index 903113c90c..cd603e5072 100644 --- a/source/source_estate/elecstate_pw.h +++ b/source/source_estate/elecstate_pw.h @@ -6,7 +6,7 @@ #include "elecstate.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_estate/kernels/elecstate_op.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" +#include "source_pw/hamilt_pwdft/kernels/meta_op.h" #include "source_base/kernels/math_kernel_op.h" namespace elecstate diff --git a/source/source_estate/module_charge/charge.h b/source/source_estate/module_charge/charge.h index cc3d9dd141..df66bc321f 100644 --- a/source/source_estate/module_charge/charge.h +++ b/source/source_estate/module_charge/charge.h @@ -8,7 +8,7 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_estate/fp_energy.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" //a forward declaration of UnitCell class UnitCell; diff --git a/source/source_estate/module_charge/charge_extra.h b/source/source_estate/module_charge/charge_extra.h index 0ca1083e08..3fb6474f0f 100644 --- a/source/source_estate/module_charge/charge_extra.h +++ b/source/source_estate/module_charge/charge_extra.h @@ -3,9 +3,9 @@ #include "charge.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #ifdef __MPI -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #endif /** diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index 8491af41db..83f547d97e 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -12,8 +12,8 @@ #include "source_base/timer.h" #include "source_base/tool_threading.h" #include "source_estate/magnetism.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/cube_io.h" #include "module_io/rhog_io.h" #include "module_io/read_wf2rho_pw.h" diff --git a/source/source_estate/module_charge/charge_mixing.cpp b/source/source_estate/module_charge/charge_mixing.cpp index 8bc062ec35..d244765e87 100644 --- a/source/source_estate/module_charge/charge_mixing.cpp +++ b/source/source_estate/module_charge/charge_mixing.cpp @@ -4,7 +4,7 @@ #include "source_base/module_mixing/broyden_mixing.h" #include "source_base/module_mixing/pulay_mixing.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" Charge_Mixing::Charge_Mixing() { diff --git a/source/source_estate/module_charge/charge_mixing_preconditioner.cpp b/source/source_estate/module_charge/charge_mixing_preconditioner.cpp index cc17d8c639..ca2da7b034 100644 --- a/source/source_estate/module_charge/charge_mixing_preconditioner.cpp +++ b/source/source_estate/module_charge/charge_mixing_preconditioner.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Charge_Mixing::Kerker_screen_recip(std::complex* drhog) { diff --git a/source/source_estate/module_charge/charge_mixing_residual.cpp b/source/source_estate/module_charge/charge_mixing_residual.cpp index f2b85cbc03..0df50f1713 100644 --- a/source/source_estate/module_charge/charge_mixing_residual.cpp +++ b/source/source_estate/module_charge/charge_mixing_residual.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/parallel_reduce.h" double Charge_Mixing::get_drho(Charge* chr, const double nelec) diff --git a/source/source_estate/module_charge/charge_mixing_rho.cpp b/source/source_estate/module_charge/charge_mixing_rho.cpp index 9c403a6a64..8267fcff2e 100644 --- a/source/source_estate/module_charge/charge_mixing_rho.cpp +++ b/source/source_estate/module_charge/charge_mixing_rho.cpp @@ -1,7 +1,7 @@ #include "charge_mixing.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void Charge_Mixing::mix_rho_recip(Charge* chr) { diff --git a/source/source_estate/module_charge/symmetry_rho.h b/source/source_estate/module_charge/symmetry_rho.h index c916ac809d..dc7bf58c64 100644 --- a/source/source_estate/module_charge/symmetry_rho.h +++ b/source/source_estate/module_charge/symmetry_rho.h @@ -3,7 +3,7 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" class Symmetry_rho { diff --git a/source/source_estate/module_charge/symmetry_rhog.cpp b/source/source_estate/module_charge/symmetry_rhog.cpp index 2b1e62191b..44f655fbc9 100644 --- a/source/source_estate/module_charge/symmetry_rhog.cpp +++ b/source/source_estate/module_charge/symmetry_rhog.cpp @@ -1,5 +1,5 @@ #include "symmetry_rho.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/parallel_global.h" #include "module_hamilt_general/module_xc/xc_functional.h" diff --git a/source/source_estate/module_pot/H_TDDFT_pw.cpp b/source/source_estate/module_pot/H_TDDFT_pw.cpp index 71b8550181..bd008b1626 100644 --- a/source/source_estate/module_pot/H_TDDFT_pw.cpp +++ b/source/source_estate/module_pot/H_TDDFT_pw.cpp @@ -4,7 +4,7 @@ #include "source_base/math_integral.h" #include "source_base/timer.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/input_conv.h" #include "module_parameter/parameter.h" diff --git a/source/source_estate/module_pot/pot_xc.cpp b/source/source_estate/module_pot/pot_xc.cpp index 2091d90c46..f41a7a1220 100644 --- a/source/source_estate/module_pot/pot_xc.cpp +++ b/source/source_estate/module_pot/pot_xc.cpp @@ -1,7 +1,7 @@ #include "pot_xc.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #ifdef USE_LIBXC #include "module_hamilt_general/module_xc/xc_functional_libxc.h" diff --git a/source/source_estate/module_pot/potential_new.h b/source/source_estate/module_pot/potential_new.h index b4ccdbf4db..72a04bc416 100644 --- a/source/source_estate/module_pot/potential_new.h +++ b/source/source_estate/module_pot/potential_new.h @@ -3,8 +3,8 @@ #include "source_base/complexmatrix.h" #include "module_hamilt_general/module_surchem/surchem.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "pot_base.h" #include diff --git a/source/source_estate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp index 68a3a6c183..a226653a2f 100644 --- a/source/source_estate/test/elecstate_pw_test.cpp +++ b/source/source_estate/test/elecstate_pw_test.cpp @@ -6,7 +6,7 @@ #define protected public #include "source_estate/elecstate_pw.h" #include "module_hamilt_general/module_xc/xc_functional.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" #include "module_parameter/parameter.h" // mock functions for testing int XC_Functional::func_type = 1; diff --git a/source/source_hsolver/diago_bpcg.h b/source/source_hsolver/diago_bpcg.h index cb0232c8c7..21e9261058 100644 --- a/source/source_hsolver/diago_bpcg.h +++ b/source/source_hsolver/diago_bpcg.h @@ -6,7 +6,7 @@ #include "source_base/module_device/types.h" #include "source_base/para_gemm.h" #include "module_hamilt_general/hamilt.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_hsolver/kernels/dngvd_op.h" #include "source_hsolver/para_linear_transform.h" diff --git a/source/source_hsolver/diago_lapack.cpp b/source/source_hsolver/diago_lapack.cpp index a1c2edd7b1..9179a3be05 100644 --- a/source/source_hsolver/diago_lapack.cpp +++ b/source/source_hsolver/diago_lapack.cpp @@ -8,7 +8,7 @@ #include "source_base/lapack_connector.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" typedef hamilt::MatrixBlock matd; typedef hamilt::MatrixBlock> matcd; diff --git a/source/source_hsolver/hsolver_lcaopw.cpp b/source/source_hsolver/hsolver_lcaopw.cpp index 95fc73a66d..6047a21664 100644 --- a/source/source_hsolver/hsolver_lcaopw.cpp +++ b/source/source_hsolver/hsolver_lcaopw.cpp @@ -5,15 +5,15 @@ #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_estate/elecstate_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "source_hsolver/diago_iter_assist.h" #include "module_parameter/parameter.h" #include "source_estate/elecstate_tools.h" #ifdef __EXX -#include "module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h" +#include "source_pw/hamilt_pwdft/hamilt_lcaopw.h" #endif namespace hsolver diff --git a/source/source_hsolver/hsolver_pw_sdft.h b/source/source_hsolver/hsolver_pw_sdft.h index e47b77afe4..8fdf7ad590 100644 --- a/source/source_hsolver/hsolver_pw_sdft.h +++ b/source/source_hsolver/hsolver_pw_sdft.h @@ -1,8 +1,8 @@ #ifndef HSOLVERPW_SDFT_H #define HSOLVERPW_SDFT_H #include "hsolver_pw.h" -#include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" -#include "module_hamilt_pw/hamilt_stodft/sto_iter.h" +#include "source_pw/hamilt_stodft/hamilt_sdft_pw.h" +#include "source_pw/hamilt_stodft/sto_iter.h" namespace hsolver { template diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt index abc9c27b08..4ce9c2d078 100644 --- a/source/source_hsolver/test/CMakeLists.txt +++ b/source/source_hsolver/test/CMakeLists.txt @@ -14,7 +14,7 @@ if (ENABLE_MPI) SOURCES diago_bpcg_test.cpp ../diago_bpcg.cpp ../para_linear_transform.cpp ../diago_iter_assist.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp - ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_cg @@ -22,7 +22,7 @@ if (ENABLE_MPI) SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp - ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_cg_float @@ -30,7 +30,7 @@ if (ENABLE_MPI) SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp - ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav @@ -38,7 +38,7 @@ if (ENABLE_MPI) SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp - ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav_float @@ -46,7 +46,7 @@ if (ENABLE_MPI) SOURCES diago_david_float_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp - ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) if(ENABLE_LCAO) AddTest( @@ -55,7 +55,7 @@ if (ENABLE_MPI) SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp - ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav_real @@ -63,7 +63,7 @@ if (ENABLE_MPI) SOURCES diago_david_real_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp - ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) endif() diff --git a/source/source_hsolver/test/diago_bpcg_test.cpp b/source/source_hsolver/test/diago_bpcg_test.cpp index adcca39df7..3c4db53207 100644 --- a/source/source_hsolver/test/diago_bpcg_test.cpp +++ b/source/source_hsolver/test/diago_bpcg_test.cpp @@ -1,9 +1,9 @@ #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_iter_assist.h" #include "../diago_bpcg.h" #include "diago_mock.h" diff --git a/source/source_hsolver/test/diago_cg_float_test.cpp b/source/source_hsolver/test/diago_cg_float_test.cpp index 479b41e1d9..8cb2dfed1c 100644 --- a/source/source_hsolver/test/diago_cg_float_test.cpp +++ b/source/source_hsolver/test/diago_cg_float_test.cpp @@ -4,10 +4,10 @@ #undef private #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" #include "../diago_iter_assist.h" #include "diago_mock.h" diff --git a/source/source_hsolver/test/diago_cg_real_test.cpp b/source/source_hsolver/test/diago_cg_real_test.cpp index 3d1aa6e665..ee34889315 100644 --- a/source/source_hsolver/test/diago_cg_real_test.cpp +++ b/source/source_hsolver/test/diago_cg_real_test.cpp @@ -4,10 +4,10 @@ #undef private #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" #include "../diago_iter_assist.h" #include "diago_mock.h" diff --git a/source/source_hsolver/test/diago_cg_test.cpp b/source/source_hsolver/test/diago_cg_test.cpp index 0df183dbf5..bbd9b69d1a 100644 --- a/source/source_hsolver/test/diago_cg_test.cpp +++ b/source/source_hsolver/test/diago_cg_test.cpp @@ -4,10 +4,10 @@ #undef private #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" #include "module_hamilt_general/hamilt.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" #include "../diago_iter_assist.h" #include "diago_mock.h" diff --git a/source/source_hsolver/test/diago_david_float_test.cpp b/source/source_hsolver/test/diago_david_float_test.cpp index b1709b63ff..8aae4f0f40 100644 --- a/source/source_hsolver/test/diago_david_float_test.cpp +++ b/source/source_hsolver/test/diago_david_float_test.cpp @@ -1,6 +1,6 @@ #include"source_hsolver/diago_david.h" #include"source_hsolver/diago_iter_assist.h" -#include"module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include"source_pw/hamilt_pwdft/hamilt_pw.h" #include"diago_mock.h" #include "source_psi/psi.h" #include"gtest/gtest.h" diff --git a/source/source_hsolver/test/diago_david_real_test.cpp b/source/source_hsolver/test/diago_david_real_test.cpp index 67aa0c246f..0cdd7d2ee1 100644 --- a/source/source_hsolver/test/diago_david_real_test.cpp +++ b/source/source_hsolver/test/diago_david_real_test.cpp @@ -1,6 +1,6 @@ #include"source_hsolver/diago_david.h" #include"source_hsolver/diago_iter_assist.h" -#include"module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include"source_pw/hamilt_pwdft/hamilt_pw.h" #include"diago_mock.h" #include "source_psi/psi.h" #include"gtest/gtest.h" diff --git a/source/source_hsolver/test/diago_david_test.cpp b/source/source_hsolver/test/diago_david_test.cpp index 376ab7fa06..aaacc5ae1d 100644 --- a/source/source_hsolver/test/diago_david_test.cpp +++ b/source/source_hsolver/test/diago_david_test.cpp @@ -1,6 +1,6 @@ #include"source_hsolver/diago_david.h" #include"source_hsolver/diago_iter_assist.h" -#include"module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include"source_pw/hamilt_pwdft/hamilt_pw.h" #include"diago_mock.h" #include "source_psi/psi.h" #include"gtest/gtest.h" diff --git a/source/source_hsolver/test/diago_mock.h b/source/source_hsolver/test/diago_mock.h index d9f195da2b..f6a9727953 100644 --- a/source/source_hsolver/test/diago_mock.h +++ b/source/source_hsolver/test/diago_mock.h @@ -3,7 +3,7 @@ #include "../../source_base/blas_connector.h" #include "mpi.h" #include "source_base/parallel_reduce.h" -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" namespace DIAGOTEST { @@ -445,7 +445,7 @@ void hamilt::HamiltPW, base_device::DEVICE_CPU>::sPsi(const } //Mock function h_psi -#include "module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.h" +#include "source_pw/hamilt_pwdft/operator_pw/operator_pw.h" template class OperatorMock : public hamilt::Operator { diff --git a/source/source_hsolver/test/hsolver_supplementary_mock.h b/source/source_hsolver/test/hsolver_supplementary_mock.h index 88caafd13c..983fff423c 100644 --- a/source/source_hsolver/test/hsolver_supplementary_mock.h +++ b/source/source_hsolver/test/hsolver_supplementary_mock.h @@ -94,7 +94,7 @@ void Potential::cal_fixed_v(double* vl_pseudo) } // namespace elecstate // mock of Stochastic_WF -#include "module_hamilt_pw/hamilt_stodft/sto_wf.h" +#include "source_pw/hamilt_stodft/sto_wf.h" template Stochastic_WF::Stochastic_WF() { diff --git a/source/source_main/driver.cpp b/source/source_main/driver.cpp index 01a43fcc56..484ca291fc 100644 --- a/source/source_main/driver.cpp +++ b/source/source_main/driver.cpp @@ -4,7 +4,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" #include "source_esolver/esolver.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/cal_test.h" #include "module_io/input_conv.h" #include "module_io/para_json.h" diff --git a/source/source_main/driver_run.cpp b/source/source_main/driver_run.cpp index ab68402921..c643111c7c 100644 --- a/source/source_main/driver_run.cpp +++ b/source/source_main/driver_run.cpp @@ -1,7 +1,7 @@ #include "source_main/driver.h" #include "source_cell/check_atomic_stru.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "module_io/para_json.h" #include "module_io/print_info.h" diff --git a/source/source_psi/psi_initializer.h b/source/source_psi/psi_initializer.h index 52e8a1c0a0..c0d700074f 100644 --- a/source/source_psi/psi_initializer.h +++ b/source/source_psi/psi_initializer.h @@ -2,8 +2,8 @@ #define PSI_INITIALIZER_H // data structure support #include "source_basis/module_pw/pw_basis_k.h" // for kpoint related data structure -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" // for psi data structure // smart pointer for auto-memory management #include diff --git a/source/source_psi/psi_initializer_atomic.cpp b/source/source_psi/psi_initializer_atomic.cpp index 242a16eb71..0e8dae3841 100644 --- a/source/source_psi/psi_initializer_atomic.cpp +++ b/source/source_psi/psi_initializer_atomic.cpp @@ -1,5 +1,5 @@ #include "psi_initializer_atomic.h" -#include "module_hamilt_pw/hamilt_pwdft/soc.h" +#include "source_pw/hamilt_pwdft/soc.h" // numerical algorithm support #include "source_base/math_integral.h" // for numerical integration #include "source_base/math_polyint.h" // for polynomial interpolation diff --git a/source/source_psi/psi_initializer_atomic_random.h b/source/source_psi/psi_initializer_atomic_random.h index 963f2736f4..f5e9164b21 100644 --- a/source/source_psi/psi_initializer_atomic_random.h +++ b/source/source_psi/psi_initializer_atomic_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_ATOMIC_RANDOM_H #define PSI_INITIALIZER_ATOMIC_RANDOM_H #include "source_cell/parallel_kpoints.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" #include "psi_initializer_atomic.h" /* diff --git a/source/source_psi/psi_initializer_nao_random.h b/source/source_psi/psi_initializer_nao_random.h index 6a9fedbfc4..a264b0fa4c 100644 --- a/source/source_psi/psi_initializer_nao_random.h +++ b/source/source_psi/psi_initializer_nao_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_NAO_RANDOM_H #define PSI_INITIALIZER_NAO_RANDOM_H #include "source_cell/parallel_kpoints.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" #include "psi_initializer_nao.h" /* diff --git a/source/source_psi/psi_initializer_random.h b/source/source_psi/psi_initializer_random.h index c2f66d6020..7a55a0ab98 100644 --- a/source/source_psi/psi_initializer_random.h +++ b/source/source_psi/psi_initializer_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_RANDOM_H #define PSI_INITIALIZER_RANDOM_H -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" #include "psi_initializer.h" /* diff --git a/source/source_psi/test/CMakeLists.txt b/source/source_psi/test/CMakeLists.txt index fb843784af..9d374635cd 100644 --- a/source/source_psi/test/CMakeLists.txt +++ b/source/source_psi/test/CMakeLists.txt @@ -12,7 +12,7 @@ AddTest( LIBS parameter ${math_libs} base device psi psi_initializer planewave SOURCES psi_initializer_unit_test.cpp - ../../module_hamilt_pw/hamilt_pwdft/soc.cpp + ../../source_pw/hamilt_pwdft/soc.cpp ../../source_cell/atom_spec.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/test/support/mock_unitcell.cpp diff --git a/source/source_psi/test/psi_initializer_unit_test.cpp b/source/source_psi/test/psi_initializer_unit_test.cpp index f81fe0fd8b..69f7388adc 100644 --- a/source/source_psi/test/psi_initializer_unit_test.cpp +++ b/source/source_psi/test/psi_initializer_unit_test.cpp @@ -8,7 +8,7 @@ #include "../psi_initializer_nao.h" #include "../psi_initializer_nao_random.h" #include "../psi_initializer_random.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" #include "source_cell/klist.h" /* diff --git a/source/module_hamilt_pw/CMakeLists.txt b/source/source_pw/CMakeLists.txt similarity index 100% rename from source/module_hamilt_pw/CMakeLists.txt rename to source/source_pw/CMakeLists.txt diff --git a/source/module_hamilt_pw/hamilt_ofdft/CMakeLists.txt b/source/source_pw/hamilt_ofdft/CMakeLists.txt similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/CMakeLists.txt rename to source/source_pw/hamilt_ofdft/CMakeLists.txt diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.cpp b/source/source_pw/hamilt_ofdft/kedf_lkt.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.cpp rename to source/source_pw/hamilt_ofdft/kedf_lkt.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h b/source/source_pw/hamilt_ofdft/kedf_lkt.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h rename to source/source_pw/hamilt_ofdft/kedf_lkt.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_ml.cpp b/source/source_pw/hamilt_ofdft/kedf_ml.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_ml.cpp rename to source/source_pw/hamilt_ofdft/kedf_ml.cpp index 174c726c06..05ae16441c 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_ml.cpp +++ b/source/source_pw/hamilt_ofdft/kedf_ml.cpp @@ -5,7 +5,7 @@ #include "npy.hpp" #include "source_base/parallel_reduce.h" #include "source_base/global_function.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void KEDF_ML::set_para( const int nx, diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_ml.h b/source/source_pw/hamilt_ofdft/kedf_ml.h similarity index 98% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_ml.h rename to source/source_pw/hamilt_ofdft/kedf_ml.h index ae5291d307..045d9e317b 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_ml.h +++ b/source/source_pw/hamilt_ofdft/kedf_ml.h @@ -6,8 +6,8 @@ #include "module_io/cal_mlkedf_descriptors.h" #include -#include "module_hamilt_pw/hamilt_ofdft/kedf_wt.h" -#include "module_hamilt_pw/hamilt_ofdft/kedf_tf.h" +#include "source_pw/hamilt_ofdft/kedf_wt.h" +#include "source_pw/hamilt_ofdft/kedf_tf.h" #include "./ml_tools/nn_of.h" class KEDF_ML diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_ml_label.cpp b/source/source_pw/hamilt_ofdft/kedf_ml_label.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_ml_label.cpp rename to source/source_pw/hamilt_ofdft/kedf_ml_label.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_ml_pot.cpp b/source/source_pw/hamilt_ofdft/kedf_ml_pot.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_ml_pot.cpp rename to source/source_pw/hamilt_ofdft/kedf_ml_pot.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.cpp b/source/source_pw/hamilt_ofdft/kedf_tf.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_tf.cpp rename to source/source_pw/hamilt_ofdft/kedf_tf.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_tf.h b/source/source_pw/hamilt_ofdft/kedf_tf.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_tf.h rename to source/source_pw/hamilt_ofdft/kedf_tf.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp b/source/source_pw/hamilt_ofdft/kedf_vw.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_vw.cpp rename to source/source_pw/hamilt_ofdft/kedf_vw.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h b/source/source_pw/hamilt_ofdft/kedf_vw.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h rename to source/source_pw/hamilt_ofdft/kedf_vw.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.cpp b/source/source_pw/hamilt_ofdft/kedf_wt.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_wt.cpp rename to source/source_pw/hamilt_ofdft/kedf_wt.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h b/source/source_pw/hamilt_ofdft/kedf_wt.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h rename to source/source_pw/hamilt_ofdft/kedf_wt.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/CMakeLists.txt b/source/source_pw/hamilt_ofdft/ml_tools/CMakeLists.txt similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/CMakeLists.txt rename to source/source_pw/hamilt_ofdft/ml_tools/CMakeLists.txt diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/data.cpp b/source/source_pw/hamilt_ofdft/ml_tools/data.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/data.cpp rename to source/source_pw/hamilt_ofdft/ml_tools/data.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/data.h b/source/source_pw/hamilt_ofdft/ml_tools/data.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/data.h rename to source/source_pw/hamilt_ofdft/ml_tools/data.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/grid.cpp b/source/source_pw/hamilt_ofdft/ml_tools/grid.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/grid.cpp rename to source/source_pw/hamilt_ofdft/ml_tools/grid.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/grid.h b/source/source_pw/hamilt_ofdft/ml_tools/grid.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/grid.h rename to source/source_pw/hamilt_ofdft/ml_tools/grid.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/input.cpp b/source/source_pw/hamilt_ofdft/ml_tools/input.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/input.cpp rename to source/source_pw/hamilt_ofdft/ml_tools/input.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/input.h b/source/source_pw/hamilt_ofdft/ml_tools/input.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/input.h rename to source/source_pw/hamilt_ofdft/ml_tools/input.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/kernel.cpp b/source/source_pw/hamilt_ofdft/ml_tools/kernel.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/kernel.cpp rename to source/source_pw/hamilt_ofdft/ml_tools/kernel.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/kernel.h b/source/source_pw/hamilt_ofdft/ml_tools/kernel.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/kernel.h rename to source/source_pw/hamilt_ofdft/ml_tools/kernel.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/main.cpp b/source/source_pw/hamilt_ofdft/ml_tools/main.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/main.cpp rename to source/source_pw/hamilt_ofdft/ml_tools/main.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/nn_of.cpp b/source/source_pw/hamilt_ofdft/ml_tools/nn_of.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/nn_of.cpp rename to source/source_pw/hamilt_ofdft/ml_tools/nn_of.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/nn_of.h b/source/source_pw/hamilt_ofdft/ml_tools/nn_of.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/nn_of.h rename to source/source_pw/hamilt_ofdft/ml_tools/nn_of.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/pauli_potential.cpp b/source/source_pw/hamilt_ofdft/ml_tools/pauli_potential.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/pauli_potential.cpp rename to source/source_pw/hamilt_ofdft/ml_tools/pauli_potential.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/pauli_potential.h b/source/source_pw/hamilt_ofdft/ml_tools/pauli_potential.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/pauli_potential.h rename to source/source_pw/hamilt_ofdft/ml_tools/pauli_potential.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/train_kedf.cpp b/source/source_pw/hamilt_ofdft/ml_tools/train_kedf.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/train_kedf.cpp rename to source/source_pw/hamilt_ofdft/ml_tools/train_kedf.cpp diff --git a/source/module_hamilt_pw/hamilt_ofdft/ml_tools/train_kedf.h b/source/source_pw/hamilt_ofdft/ml_tools/train_kedf.h similarity index 100% rename from source/module_hamilt_pw/hamilt_ofdft/ml_tools/train_kedf.h rename to source/source_pw/hamilt_ofdft/ml_tools/train_kedf.h diff --git a/source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.cpp b/source/source_pw/hamilt_ofdft/of_stress_pw.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.cpp rename to source/source_pw/hamilt_ofdft/of_stress_pw.cpp index 2980934075..28260a27e0 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.cpp +++ b/source/source_pw/hamilt_ofdft/of_stress_pw.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "module_hamilt_general/module_vdw/vdw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" // Since the kinetic stress of OFDFT is calculated by kinetic functionals in esolver_of.cpp, here we regard it as an diff --git a/source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.h b/source/source_pw/hamilt_ofdft/of_stress_pw.h similarity index 89% rename from source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.h rename to source/source_pw/hamilt_ofdft/of_stress_pw.h index ae61a253a5..063a3d2bfa 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.h +++ b/source/source_pw/hamilt_ofdft/of_stress_pw.h @@ -2,8 +2,8 @@ #define OF_STRESS_PW_H #include "source_estate/elecstate.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/stress_func.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/stress_func.h" class OF_Stress_PW : public Stress_Func { diff --git a/source/module_hamilt_pw/hamilt_pwdft/CMakeLists.txt b/source/source_pw/hamilt_pwdft/CMakeLists.txt similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/CMakeLists.txt rename to source/source_pw/hamilt_pwdft/CMakeLists.txt diff --git a/source/module_hamilt_pw/hamilt_pwdft/Makefile b/source/source_pw/hamilt_pwdft/Makefile similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/Makefile rename to source/source_pw/hamilt_pwdft/Makefile diff --git a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.cpp b/source/source_pw/hamilt_pwdft/VL_in_pw.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.cpp rename to source/source_pw/hamilt_pwdft/VL_in_pw.cpp index 88be1210ce..389bb9b9b7 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.cpp +++ b/source/source_pw/hamilt_pwdft/VL_in_pw.cpp @@ -3,7 +3,7 @@ #include "source_base/libm/libm.h" #include "source_base/math_integral.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" pseudopot_cell_vl::pseudopot_cell_vl() { diff --git a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h b/source/source_pw/hamilt_pwdft/VL_in_pw.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h rename to source/source_pw/hamilt_pwdft/VL_in_pw.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/VNL_grad_pw.cpp b/source/source_pw/hamilt_pwdft/VNL_grad_pw.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/VNL_grad_pw.cpp rename to source/source_pw/hamilt_pwdft/VNL_grad_pw.cpp index 1e38a7bc7e..1e2361f1f6 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VNL_grad_pw.cpp +++ b/source/source_pw/hamilt_pwdft/VNL_grad_pw.cpp @@ -5,7 +5,7 @@ #include "source_base/math_ylmreal.h" #include "source_base/math_integral.h" #include "source_base/math_polyint.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" void pseudopot_cell_vnl::initgradq_vnl(const UnitCell &cell) { const int nbrx = 10; diff --git a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp b/source/source_pw/hamilt_pwdft/VNL_in_pw.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp rename to source/source_pw/hamilt_pwdft/VNL_in_pw.cpp index cb3fd3300a..5eabd13295 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp +++ b/source/source_pw/hamilt_pwdft/VNL_in_pw.cpp @@ -11,8 +11,8 @@ #include "source_base/memory.h" #include "source_base/module_device/device.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h" +#include "source_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/kernels/vnl_op.h" pseudopot_cell_vnl::pseudopot_cell_vnl() diff --git a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h b/source/source_pw/hamilt_pwdft/VNL_in_pw.h similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h rename to source/source_pw/hamilt_pwdft/VNL_in_pw.h index 6d36461cb4..5798e232b0 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h +++ b/source/source_pw/hamilt_pwdft/VNL_in_pw.h @@ -6,8 +6,8 @@ #include "source_base/intarray.h" #include "source_base/realarray.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/soc.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/soc.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" #ifdef __LCAO #include "source_basis/module_ao/ORB_gaunt_table.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp b/source/source_pw/hamilt_pwdft/elecond.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/elecond.cpp rename to source/source_pw/hamilt_pwdft/elecond.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/elecond.h b/source/source_pw/hamilt_pwdft/elecond.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/elecond.h rename to source/source_pw/hamilt_pwdft/elecond.h index e70f777182..7c687a1ac3 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/elecond.h +++ b/source/source_pw/hamilt_pwdft/elecond.h @@ -6,8 +6,8 @@ #include "source_cell/klist.h" #include "source_cell/unitcell.h" #include "source_estate/elecstate.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/operator_pw/velocity_pw.h" template class EleCond diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp b/source/source_pw/hamilt_pwdft/forces.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/forces.cpp rename to source/source_pw/hamilt_pwdft/forces.cpp index 4622ed5786..5dfc3a2360 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp +++ b/source/source_pw/hamilt_pwdft/forces.cpp @@ -1,7 +1,7 @@ #include "forces.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" // new #include "source_base/complexmatrix.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.h b/source/source_pw/hamilt_pwdft/forces.h similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/forces.h rename to source/source_pw/hamilt_pwdft/forces.h index f1f1955201..02087dac76 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.h +++ b/source/source_pw/hamilt_pwdft/forces.h @@ -9,8 +9,8 @@ #include "source_cell/klist.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_estate/elecstate.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/kernels/force_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" #include "structure_factor.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp b/source/source_pw/hamilt_pwdft/forces_cc.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp rename to source/source_pw/hamilt_pwdft/forces_cc.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_nl.cpp b/source/source_pw/hamilt_pwdft/forces_nl.cpp similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/forces_nl.cpp rename to source/source_pw/hamilt_pwdft/forces_nl.cpp index c0c033115c..c4555aa7cd 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_nl.cpp +++ b/source/source_pw/hamilt_pwdft/forces_nl.cpp @@ -1,7 +1,7 @@ #include "forces.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h" +#include "source_pw/hamilt_pwdft/fs_nonlocal_tools.h" #ifdef _OPENMP #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_onsite.cpp b/source/source_pw/hamilt_pwdft/forces_onsite.cpp similarity index 96% rename from source/module_hamilt_pw/hamilt_pwdft/forces_onsite.cpp rename to source/source_pw/hamilt_pwdft/forces_onsite.cpp index d6a501223b..f62d08a696 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_onsite.cpp +++ b/source/source_pw/hamilt_pwdft/forces_onsite.cpp @@ -1,8 +1,8 @@ #include "forces.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" +#include "source_pw/hamilt_pwdft/onsite_projector.h" +#include "source_pw/hamilt_pwdft/kernels/force_op.h" #include "module_parameter/parameter.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp b/source/source_pw/hamilt_pwdft/forces_scc.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp rename to source/source_pw/hamilt_pwdft/forces_scc.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_us.cpp b/source/source_pw/hamilt_pwdft/forces_us.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/forces_us.cpp rename to source/source_pw/hamilt_pwdft/forces_us.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.cpp b/source/source_pw/hamilt_pwdft/fs_kin_tools.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.cpp rename to source/source_pw/hamilt_pwdft/fs_kin_tools.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h b/source/source_pw/hamilt_pwdft/fs_kin_tools.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h rename to source/source_pw/hamilt_pwdft/fs_kin_tools.h index 514f21efde..07a36f33fb 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h +++ b/source/source_pw/hamilt_pwdft/fs_kin_tools.h @@ -5,7 +5,7 @@ #include "source_cell/klist.h" #include "source_cell/unitcell.h" #include "source_cell/module_symmetry/symmetry.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" #include namespace hamilt diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.cpp b/source/source_pw/hamilt_pwdft/fs_nonlocal_tools.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.cpp rename to source/source_pw/hamilt_pwdft/fs_nonlocal_tools.cpp index 5a0ddea93c..e6df52c463 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.cpp +++ b/source/source_pw/hamilt_pwdft/fs_nonlocal_tools.cpp @@ -6,7 +6,7 @@ #include "source_base/parallel_device.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" +#include "source_pw/hamilt_pwdft/kernels/force_op.h" #include "module_parameter/parameter.h" #include "nonlocal_maths.hpp" diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h b/source/source_pw/hamilt_pwdft/fs_nonlocal_tools.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h rename to source/source_pw/hamilt_pwdft/fs_nonlocal_tools.h index c603c8664d..3d992bd919 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h +++ b/source/source_pw/hamilt_pwdft/fs_nonlocal_tools.h @@ -1,12 +1,12 @@ -#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_FS_NONLOCAL_TOOLS_H -#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_FS_NONLOCAL_TOOLS_H +#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_FS_NONLOCAL_TOOLS_H +#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_FS_NONLOCAL_TOOLS_H #include "source_base/module_device/device.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/global.cpp b/source/source_pw/hamilt_pwdft/global.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/global.cpp rename to source/source_pw/hamilt_pwdft/global.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/global.h b/source/source_pw/hamilt_pwdft/global.h similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/global.h rename to source/source_pw/hamilt_pwdft/global.h index 528f04786f..d8a87c7e5d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/global.h +++ b/source/source_pw/hamilt_pwdft/global.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_estate/module_charge/charge_mixing.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_io/restart.h" #include "module_relax/relax_driver.h" #ifdef __EXX diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h b/source/source_pw/hamilt_pwdft/hamilt_lcaopw.h similarity index 94% rename from source/module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h rename to source/source_pw/hamilt_pwdft/hamilt_lcaopw.h index 461076eb4b..18e109e712 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h +++ b/source/source_pw/hamilt_pwdft/hamilt_lcaopw.h @@ -1,7 +1,7 @@ #ifndef HAMILTLIP_H #define HAMILTLIP_H -#include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" +#include "source_pw/hamilt_pwdft/hamilt_pw.h" #ifdef __EXX #include "module_ri/exx_lip.h" #endif diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp b/source/source_pw/hamilt_pwdft/hamilt_pw.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp rename to source/source_pw/hamilt_pwdft/hamilt_pw.cpp index dd552942ff..59d2661f3b 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp +++ b/source/source_pw/hamilt_pwdft/hamilt_pw.cpp @@ -4,7 +4,7 @@ #include "source_base/blas_connector.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "operator_pw/veff_pw.h" #include "operator_pw/ekinetic_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h b/source/source_pw/hamilt_pwdft/hamilt_pw.h similarity index 94% rename from source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h rename to source/source_pw/hamilt_pwdft/hamilt_pw.h index d6e680cc7c..e98caef386 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h +++ b/source/source_pw/hamilt_pwdft/hamilt_pw.h @@ -6,9 +6,9 @@ #include "source_estate/module_pot/potential_new.h" #include "source_esolver/esolver_ks_pw.h" #include "module_hamilt_general/hamilt.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h" +#include "source_pw/hamilt_pwdft/module_exx_helper/exx_helper.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu index c7b34c2d4a..6aa3034216 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h" +#include "source_pw/hamilt_pwdft/kernels/ekinetic_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/force_op.cu similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/force_op.cu index 48eae561ab..2f4748ccf2 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/force_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" +#include "source_pw/hamilt_pwdft/kernels/force_op.h" // #include "source_psi/kernels/device.h" #include "source_base/module_device/types.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/meta_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/meta_op.cu similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/meta_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/meta_op.cu index a0c5d4fec0..c70fd65a79 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/meta_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/meta_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" +#include "source_pw/hamilt_pwdft/kernels/meta_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu index 89a74f3c5f..b4fe92b546 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h" +#include "source_pw/hamilt_pwdft/kernels/nonlocal_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu index ef54ff0605..70af59a54a 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h" +#include "source_pw/hamilt_pwdft/kernels/onsite_op.h" #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/stress_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/stress_op.cu similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/stress_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/stress_op.cu index e8f5187b35..ad8158a8eb 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/stress_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/stress_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" #include "vnl_tools_cu.hpp" #include "source_base/module_device/types.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/veff_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/veff_op.cu similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/veff_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/veff_op.cu index 4607142415..0631b51a34 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/veff_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/veff_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h" +#include "source_pw/hamilt_pwdft/kernels/veff_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu index a2baaaaeb1..c7c9e9f73c 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h" +#include "source_pw/hamilt_pwdft/kernels/vnl_op.h" #include "vnl_tools_cu.hpp" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp b/source/source_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp similarity index 92% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp rename to source/source_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp index eee6c2e1d5..aaf7623f3a 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp @@ -1,5 +1,5 @@ -#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_CUDA_VNL_TOOLS_CU_HPP -#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_CUDA_VNL_TOOLS_CU_HPP +#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_CUDA_VNL_TOOLS_CU_HPP +#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_CUDA_VNL_TOOLS_CU_HPP #include #ifdef __CUDA diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/wf_op.cu b/source/source_pw/hamilt_pwdft/kernels/cuda/wf_op.cu similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/wf_op.cu rename to source/source_pw/hamilt_pwdft/kernels/cuda/wf_op.cu index cd4ccd05e4..27be1c648e 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/wf_op.cu +++ b/source/source_pw/hamilt_pwdft/kernels/cuda/wf_op.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h" +#include "source_pw/hamilt_pwdft/kernels/wf_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.cpp b/source/source_pw/hamilt_pwdft/kernels/ekinetic_op.cpp similarity index 96% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/ekinetic_op.cpp index f909412bf8..1f8d44e860 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/ekinetic_op.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h" +#include "source_pw/hamilt_pwdft/kernels/ekinetic_op.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h b/source/source_pw/hamilt_pwdft/kernels/ekinetic_op.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h rename to source/source_pw/hamilt_pwdft/kernels/ekinetic_op.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.cpp b/source/source_pw/hamilt_pwdft/kernels/force_op.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/force_op.cpp index 6d797e147d..4dbe30fd19 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/force_op.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" +#include "source_pw/hamilt_pwdft/kernels/force_op.h" #ifdef _OPENMP #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.h b/source/source_pw/hamilt_pwdft/kernels/force_op.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.h rename to source/source_pw/hamilt_pwdft/kernels/force_op.h index c40d322f54..b4a7beae74 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/force_op.h +++ b/source/source_pw/hamilt_pwdft/kernels/force_op.h @@ -1,5 +1,5 @@ -#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_FORCE_OP_H -#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_FORCE_OP_H +#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_FORCE_OP_H +#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_FORCE_OP_H #include "module_parameter/parameter.h" #include "source_psi/psi.h" @@ -277,4 +277,4 @@ void saveVkbValues(const int* gcar_zero_ptrs, #endif // __CUDA || __UT_USE_CUDA || __ROCM || __UT_USE_ROCM } // namespace hamilt -#endif // W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_FORCE_OP_H \ No newline at end of file +#endif // W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_FORCE_OP_H \ No newline at end of file diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.cpp b/source/source_pw/hamilt_pwdft/kernels/meta_op.cpp similarity index 95% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/meta_op.cpp index 99c6bf19f0..a9a8472459 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/meta_op.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" +#include "source_pw/hamilt_pwdft/kernels/meta_op.h" namespace hamilt{ diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h b/source/source_pw/hamilt_pwdft/kernels/meta_op.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h rename to source/source_pw/hamilt_pwdft/kernels/meta_op.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.cpp b/source/source_pw/hamilt_pwdft/kernels/nonlocal_op.cpp similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/nonlocal_op.cpp index 14911b5810..5c949e13a4 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/nonlocal_op.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h" +#include "source_pw/hamilt_pwdft/kernels/nonlocal_op.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h b/source/source_pw/hamilt_pwdft/kernels/nonlocal_op.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h rename to source/source_pw/hamilt_pwdft/kernels/nonlocal_op.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.cpp b/source/source_pw/hamilt_pwdft/kernels/onsite_op.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/onsite_op.cpp index 1528af190c..253cc676fa 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/onsite_op.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h" +#include "source_pw/hamilt_pwdft/kernels/onsite_op.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h b/source/source_pw/hamilt_pwdft/kernels/onsite_op.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h rename to source/source_pw/hamilt_pwdft/kernels/onsite_op.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu index 841dfe0fcb..aa880fe328 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h" +#include "source_pw/hamilt_pwdft/kernels/ekinetic_op.h" #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu index c78b333b86..400a501932 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" +#include "source_pw/hamilt_pwdft/kernels/force_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu index b06971fd98..f38d14bc3c 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" +#include "source_pw/hamilt_pwdft/kernels/meta_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu index 9a43f64ea6..7792a63cd9 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h" +#include "source_pw/hamilt_pwdft/kernels/nonlocal_op.h" #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu index 31ec309a28..5795c10b19 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h" +#include "source_pw/hamilt_pwdft/kernels/onsite_op.h" #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu index ef138c04cc..0e4eabb331 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu @@ -1,5 +1,5 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu index 58dd964fe5..19c2f575c1 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h" +#include "source_pw/hamilt_pwdft/kernels/veff_op.h" #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu similarity index 96% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu index dca9803bb4..d2fd190fb3 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu @@ -1,5 +1,5 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp" +#include "source_pw/hamilt_pwdft/kernels/vnl_op.h" +#include "source_pw/hamilt_pwdft/kernels/cuda/vnl_tools_cu.hpp" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu b/source/source_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu rename to source/source_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu index 6e4b8aad15..17e2c098d4 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu +++ b/source/source_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h" +#include "source_pw/hamilt_pwdft/kernels/wf_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.cpp b/source/source_pw/hamilt_pwdft/kernels/stress_op.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/stress_op.cpp index 2aea737f3d..97105d112e 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/stress_op.cpp @@ -1,10 +1,10 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/math_polyint.h" #include "source_base/memory.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h" +#include "source_pw/hamilt_pwdft/kernels/vnl_op.h" #include "vnl_tools.hpp" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h b/source/source_pw/hamilt_pwdft/kernels/stress_op.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h rename to source/source_pw/hamilt_pwdft/kernels/stress_op.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/CMakeLists.txt b/source/source_pw/hamilt_pwdft/kernels/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/CMakeLists.txt rename to source/source_pw/hamilt_pwdft/kernels/test/CMakeLists.txt diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/ekinetic_op_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/ekinetic_op_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/ekinetic_op_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/ekinetic_op_test.cpp index 149b820f49..7b8ccc709c 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/ekinetic_op_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/ekinetic_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h" +#include "source_pw/hamilt_pwdft/kernels/ekinetic_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/force_op_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/force_op_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/force_op_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/force_op_test.cpp index 5d86ebc8ac..c051eeae07 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/force_op_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/force_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" +#include "source_pw/hamilt_pwdft/kernels/force_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/meta_op_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/meta_op_test.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/meta_op_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/meta_op_test.cpp index 3583829562..31545f79bf 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/meta_op_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/meta_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" +#include "source_pw/hamilt_pwdft/kernels/meta_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/nonlocal_op_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/nonlocal_op_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/nonlocal_op_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/nonlocal_op_test.cpp index 5acae65767..5e495d9cc5 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/nonlocal_op_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/nonlocal_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h" +#include "source_pw/hamilt_pwdft/kernels/nonlocal_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_mgga_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/stress_op_mgga_test.cpp similarity index 96% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_mgga_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/stress_op_mgga_test.cpp index d8f8a9c4c9..d45b03e915 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_mgga_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/stress_op_mgga_test.cpp @@ -1,4 +1,4 @@ -#include +#include #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp index a86be44327..70508d7d35 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/stress_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/veff_op_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/veff_op_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/veff_op_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/veff_op_test.cpp index 09b7d3b658..34452808c5 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/veff_op_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/veff_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h" +#include "source_pw/hamilt_pwdft/kernels/veff_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/vnl_op_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/vnl_op_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/vnl_op_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/vnl_op_test.cpp index fe1a1c804d..45a15470e8 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/vnl_op_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/vnl_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h" +#include "source_pw/hamilt_pwdft/kernels/vnl_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/wf_op_test.cpp b/source/source_pw/hamilt_pwdft/kernels/test/wf_op_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/test/wf_op_test.cpp rename to source/source_pw/hamilt_pwdft/kernels/test/wf_op_test.cpp index eceb0575eb..18c122c17c 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/test/wf_op_test.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/test/wf_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h" +#include "source_pw/hamilt_pwdft/kernels/wf_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.cpp b/source/source_pw/hamilt_pwdft/kernels/veff_op.cpp similarity index 95% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/veff_op.cpp index ce7e988845..70a259b4d6 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/veff_op.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h" +#include "source_pw/hamilt_pwdft/kernels/veff_op.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h b/source/source_pw/hamilt_pwdft/kernels/veff_op.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h rename to source/source_pw/hamilt_pwdft/kernels/veff_op.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.cpp b/source/source_pw/hamilt_pwdft/kernels/vnl_op.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/vnl_op.cpp index e87a3bb9c6..d679a833ba 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/vnl_op.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h" +#include "source_pw/hamilt_pwdft/kernels/vnl_op.h" #include "vnl_tools.hpp" diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h b/source/source_pw/hamilt_pwdft/kernels/vnl_op.h similarity index 92% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h rename to source/source_pw/hamilt_pwdft/kernels/vnl_op.h index 5b66743def..16b01b2e49 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.h +++ b/source/source_pw/hamilt_pwdft/kernels/vnl_op.h @@ -1,5 +1,5 @@ -#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_VNL_OP_H -#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_VNL_OP_H +#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_VNL_OP_H +#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_VNL_OP_H #include "source_psi/psi.h" @@ -90,4 +90,4 @@ struct cal_vnl_op }; #endif // __CUDA || __UT_USE_CUDA || __ROCM || __UT_USE_ROCM } // namespace hamilt -#endif // W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_VNL_OP_H \ No newline at end of file +#endif // W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_VNL_OP_H \ No newline at end of file diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_tools.hpp b/source/source_pw/hamilt_pwdft/kernels/vnl_tools.hpp similarity index 92% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_tools.hpp rename to source/source_pw/hamilt_pwdft/kernels/vnl_tools.hpp index 2dd6001821..e76be63000 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/vnl_tools.hpp +++ b/source/source_pw/hamilt_pwdft/kernels/vnl_tools.hpp @@ -1,5 +1,5 @@ -#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_VNL_TOOLS_HPP -#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_KERNELS_VNL_TOOLS_HPP +#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_VNL_TOOLS_HPP +#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_VNL_TOOLS_HPP namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.cpp b/source/source_pw/hamilt_pwdft/kernels/wf_op.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.cpp rename to source/source_pw/hamilt_pwdft/kernels/wf_op.cpp index d2ec1edb8e..e0fc561295 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.cpp +++ b/source/source_pw/hamilt_pwdft/kernels/wf_op.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h" +#include "source_pw/hamilt_pwdft/kernels/wf_op.h" #include "source_base/libm/libm.h" namespace hamilt{ diff --git a/source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h b/source/source_pw/hamilt_pwdft/kernels/wf_op.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h rename to source/source_pw/hamilt_pwdft/kernels/wf_op.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp b/source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp rename to source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h b/source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.h similarity index 88% rename from source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h rename to source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.h index 1d00455054..ad95f114ad 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/module_exx_helper/exx_helper.h +++ b/source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.h @@ -3,8 +3,8 @@ // #include "source_psi/psi.h" #include "source_base/matrix.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h" +#include "source_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/operator_pw/op_exx_pw.h" #ifndef EXX_HELPER_H #define EXX_HELPER_H diff --git a/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp b/source/source_pw/hamilt_pwdft/nonlocal_maths.hpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp rename to source/source_pw/hamilt_pwdft/nonlocal_maths.hpp index c7c1c5bcc4..eb08151d43 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp +++ b/source/source_pw/hamilt_pwdft/nonlocal_maths.hpp @@ -5,8 +5,8 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" namespace hamilt diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.cpp b/source/source_pw/hamilt_pwdft/onsite_proj_tools.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.cpp rename to source/source_pw/hamilt_pwdft/onsite_proj_tools.cpp index ca2453f189..e41153bfe5 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.cpp +++ b/source/source_pw/hamilt_pwdft/onsite_proj_tools.cpp @@ -5,7 +5,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" +#include "source_pw/hamilt_pwdft/kernels/force_op.h" #include "nonlocal_maths.hpp" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h b/source/source_pw/hamilt_pwdft/onsite_proj_tools.h similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h rename to source/source_pw/hamilt_pwdft/onsite_proj_tools.h index 355da9430d..f9393744ec 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h +++ b/source/source_pw/hamilt_pwdft/onsite_proj_tools.h @@ -5,8 +5,8 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.cpp b/source/source_pw/hamilt_pwdft/onsite_projector.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/onsite_projector.cpp rename to source/source_pw/hamilt_pwdft/onsite_projector.cpp index fdf403e632..24e262f316 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.cpp +++ b/source/source_pw/hamilt_pwdft/onsite_projector.cpp @@ -4,7 +4,7 @@ #include #include #include -#include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" +#include "source_pw/hamilt_pwdft/onsite_projector.h" #include "source_base/projgen.h" #include "source_base/blas_connector.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h b/source/source_pw/hamilt_pwdft/onsite_projector.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h rename to source/source_pw/hamilt_pwdft/onsite_projector.h index 21af923f27..f204a8c1f4 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h +++ b/source/source_pw/hamilt_pwdft/onsite_projector.h @@ -2,11 +2,11 @@ #define MODULEHAMILTPW_ONSITEPROJECTOR_H #include "source_base/module_device/device.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_hamilt_pw/hamilt_pwdft/radial_proj.h" +#include "source_pw/hamilt_pwdft/radial_proj.h" #include "source_psi/psi.h" -#include "module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h" +#include "source_pw/hamilt_pwdft/onsite_proj_tools.h" #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/CMakeLists.txt b/source/source_pw/hamilt_pwdft/operator_pw/CMakeLists.txt similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/CMakeLists.txt rename to source/source_pw/hamilt_pwdft/operator_pw/CMakeLists.txt diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/ekinetic_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/ekinetic_pw.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/ekinetic_pw.cpp rename to source/source_pw/hamilt_pwdft/operator_pw/ekinetic_pw.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/ekinetic_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/ekinetic_pw.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/ekinetic_pw.h rename to source/source_pw/hamilt_pwdft/operator_pw/ekinetic_pw.h index 87ad93b3a0..b86e0ea101 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/ekinetic_pw.h +++ b/source/source_pw/hamilt_pwdft/operator_pw/ekinetic_pw.h @@ -2,7 +2,7 @@ #define EKINETICPW_H #include "operator_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.h" +#include "source_pw/hamilt_pwdft/kernels/ekinetic_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/meta_pw.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.cpp rename to source/source_pw/hamilt_pwdft/operator_pw/meta_pw.cpp index a87f8758aa..e5bf212e01 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.cpp +++ b/source/source_pw/hamilt_pwdft/operator_pw/meta_pw.cpp @@ -1,7 +1,7 @@ #include "meta_pw.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "source_base/tool_quit.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/meta_pw.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.h rename to source/source_pw/hamilt_pwdft/operator_pw/meta_pw.h index cbfcaba885..5e520e2057 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.h +++ b/source/source_pw/hamilt_pwdft/operator_pw/meta_pw.h @@ -4,7 +4,7 @@ #include "operator_pw.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" +#include "source_pw/hamilt_pwdft/kernels/meta_op.h" #include "source_base/kernels/math_kernel_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp rename to source/source_pw/hamilt_pwdft/operator_pw/nonlocal_pw.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h similarity index 96% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h rename to source/source_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h index ccb3677388..b21c6b1102 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h +++ b/source/source_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h @@ -4,10 +4,10 @@ #include "operator_pw.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h" +#include "source_pw/hamilt_pwdft/kernels/nonlocal_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp rename to source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp index 5d8702ff9d..af925d1604 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp +++ b/source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp @@ -6,8 +6,8 @@ #include "source_base/tool_quit.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.h" +#include "source_pw/hamilt_pwdft/onsite_projector.h" +#include "source_pw/hamilt_pwdft/kernels/onsite_op.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.h rename to source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp rename to source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp index dd014a5707..1234ba38e3 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp +++ b/source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp @@ -23,7 +23,7 @@ extern "C" //extern "C" void cpotrf_(char* uplo, const int* n, std::complex* A, const int* lda, int* info); #include "op_exx_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h rename to source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp similarity index 89% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp rename to source/source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp index 03cf3620e7..02621215b0 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp +++ b/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" #include "module_hamilt_general/operator.h" -#include "module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.h" +#include "source_pw/hamilt_pwdft/operator_pw/operator_pw.h" using namespace hamilt; diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.h rename to source/source_pw/hamilt_pwdft/operator_pw/operator_pw.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/veff_pw.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.cpp rename to source/source_pw/hamilt_pwdft/operator_pw/veff_pw.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/veff_pw.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h rename to source/source_pw/hamilt_pwdft/operator_pw/veff_pw.h index 83683f9d27..3e01935fd1 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h +++ b/source/source_pw/hamilt_pwdft/operator_pw/veff_pw.h @@ -4,7 +4,7 @@ #include "operator_pw.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h" +#include "source_pw/hamilt_pwdft/kernels/veff_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp rename to source/source_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/velocity_pw.h similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h rename to source/source_pw/hamilt_pwdft/operator_pw/velocity_pw.h index 9136e89e61..eb7e02bbc3 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h +++ b/source/source_pw/hamilt_pwdft/operator_pw/velocity_pw.h @@ -2,7 +2,7 @@ #define VELOCITY_PW_H #include "operator_pw.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" #include "source_basis/module_pw/pw_basis_k.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp b/source/source_pw/hamilt_pwdft/parallel_grid.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp rename to source/source_pw/hamilt_pwdft/parallel_grid.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.h b/source/source_pw/hamilt_pwdft/parallel_grid.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/parallel_grid.h rename to source/source_pw/hamilt_pwdft/parallel_grid.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.cpp b/source/source_pw/hamilt_pwdft/radial_proj.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/radial_proj.cpp rename to source/source_pw/hamilt_pwdft/radial_proj.cpp index 11a1175e98..18be0e0661 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.cpp +++ b/source/source_pw/hamilt_pwdft/radial_proj.cpp @@ -3,7 +3,7 @@ #include #include #include -#include "module_hamilt_pw/hamilt_pwdft/radial_proj.h" +#include "source_pw/hamilt_pwdft/radial_proj.h" #include "source_base/constants.h" #include "source_base/matrix.h" #include "source_base/math_ylmreal.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h b/source/source_pw/hamilt_pwdft/radial_proj.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/radial_proj.h rename to source/source_pw/hamilt_pwdft/radial_proj.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/soc.cpp b/source/source_pw/hamilt_pwdft/soc.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/soc.cpp rename to source/source_pw/hamilt_pwdft/soc.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/soc.h b/source/source_pw/hamilt_pwdft/soc.h similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/soc.h rename to source/source_pw/hamilt_pwdft/soc.h diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h b/source/source_pw/hamilt_pwdft/stress_func.h similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func.h rename to source/source_pw/hamilt_pwdft/stress_func.h index 52f184ba6b..f2a20fa1c4 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h +++ b/source/source_pw/hamilt_pwdft/stress_func.h @@ -11,9 +11,9 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/VNL_in_pw.h" +#include "source_pw/hamilt_pwdft/kernels/stress_op.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_cc.cpp b/source/source_pw/hamilt_pwdft/stress_func_cc.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_cc.cpp rename to source/source_pw/hamilt_pwdft/stress_func_cc.cpp index 537bd59ec2..e5accaaf8a 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_cc.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_cc.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/math_integral.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_estate/cal_ux.h" #ifdef USE_LIBXC diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_ewa.cpp b/source/source_pw/hamilt_pwdft/stress_func_ewa.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_ewa.cpp rename to source/source_pw/hamilt_pwdft/stress_func_ewa.cpp index 6f8c283a1c..b00bbd8b83 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_ewa.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_ewa.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "source_base/tool_threading.h" #include "source_base/libm/libm.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #ifdef _OPENMP #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_exx.cpp b/source/source_pw/hamilt_pwdft/stress_func_exx.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_exx.cpp rename to source/source_pw/hamilt_pwdft/stress_func_exx.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_gga.cpp b/source/source_pw/hamilt_pwdft/stress_func_gga.cpp similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_gga.cpp rename to source/source_pw/hamilt_pwdft/stress_func_gga.cpp index 72d9d0c78b..ecf2f32151 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_gga.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_gga.cpp @@ -1,7 +1,7 @@ #include "stress_func.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" //calculate the GGA stress correction in PW and LCAO template diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp b/source/source_pw/hamilt_pwdft/stress_func_har.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp rename to source/source_pw/hamilt_pwdft/stress_func_har.cpp index 27c1cf8046..ea894c1da5 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_har.cpp @@ -2,7 +2,7 @@ #include "source_estate/module_pot/H_Hartree_pw.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" //calculate the Hartree part in PW or LCAO base template diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_kin.cpp b/source/source_pw/hamilt_pwdft/stress_func_kin.cpp similarity index 93% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_kin.cpp rename to source/source_pw/hamilt_pwdft/stress_func_kin.cpp index 2e6376f434..0c4695ed5f 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_kin.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_kin.cpp @@ -1,8 +1,8 @@ #include "stress_func.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h" +#include "source_pw/hamilt_pwdft/fs_kin_tools.h" //calculate the kinetic stress in PW base template diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_loc.cpp b/source/source_pw/hamilt_pwdft/stress_func_loc.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_loc.cpp rename to source/source_pw/hamilt_pwdft/stress_func_loc.cpp index 01f54c2ba1..56b9e90503 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_loc.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_loc.cpp @@ -4,7 +4,7 @@ #include "source_base/tool_threading.h" #include "source_base/timer.h" #include "source_base/libm/libm.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" //calculate local pseudopotential stress in PW or VL_dVL stress in LCAO template diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_mgga.cpp b/source/source_pw/hamilt_pwdft/stress_func_mgga.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_mgga.cpp rename to source/source_pw/hamilt_pwdft/stress_func_mgga.cpp index b26829007d..6175d6fcaa 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_mgga.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_mgga.cpp @@ -1,7 +1,7 @@ #include "source_base/timer.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "stress_func.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp b/source/source_pw/hamilt_pwdft/stress_func_nl.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp rename to source/source_pw/hamilt_pwdft/stress_func_nl.cpp index b8b9f8b381..e2550f11bc 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_nl.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_nl.cpp @@ -4,9 +4,9 @@ #include "source_base/memory.h" #include "source_base/module_device/device.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp" +#include "source_pw/hamilt_pwdft/fs_nonlocal_tools.h" +#include "source_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/nonlocal_maths.hpp" #include "stress_func.h" // calculate the nonlocal pseudopotential stress in PW template diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_onsite.cpp b/source/source_pw/hamilt_pwdft/stress_func_onsite.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_onsite.cpp rename to source/source_pw/hamilt_pwdft/stress_func_onsite.cpp index 567939a4d0..36475fe392 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_onsite.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_onsite.cpp @@ -1,6 +1,6 @@ #include "source_base/module_device/device.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/onsite_projector.h" +#include "source_pw/hamilt_pwdft/onsite_projector.h" #include "module_parameter/parameter.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp b/source/source_pw/hamilt_pwdft/stress_func_us.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp rename to source/source_pw/hamilt_pwdft/stress_func_us.cpp index 1e939a91cf..e7b823fc52 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_us.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_us.cpp @@ -4,7 +4,7 @@ #include "source_base/math_ylmreal.h" #include "source_base/timer.h" #include "source_estate/elecstate_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp" +#include "source_pw/hamilt_pwdft/nonlocal_maths.hpp" #include "stress_pw.h" // computes the part of the crystal stress which is due diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_pw.cpp b/source/source_pw/hamilt_pwdft/stress_pw.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/stress_pw.cpp rename to source/source_pw/hamilt_pwdft/stress_pw.cpp index bbbb644df1..4c12d83e19 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_pw.cpp +++ b/source/source_pw/hamilt_pwdft/stress_pw.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "module_hamilt_general/module_vdw/vdw.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" template diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_pw.h b/source/source_pw/hamilt_pwdft/stress_pw.h similarity index 89% rename from source/module_hamilt_pw/hamilt_pwdft/stress_pw.h rename to source/source_pw/hamilt_pwdft/stress_pw.h index d3356e1d1e..2feabab0d2 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_pw.h +++ b/source/source_pw/hamilt_pwdft/stress_pw.h @@ -1,8 +1,8 @@ -#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_STRESS_PW_H -#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_STRESS_PW_H +#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_STRESS_PW_H +#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_STRESS_PW_H #include "source_estate/elecstate.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" #include "stress_func.h" template diff --git a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.cpp b/source/source_pw/hamilt_pwdft/structure_factor.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/structure_factor.cpp rename to source/source_pw/hamilt_pwdft/structure_factor.cpp index 8ade7343a8..810f1d09e5 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.cpp +++ b/source/source_pw/hamilt_pwdft/structure_factor.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "structure_factor.h" #include "source_base/constants.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_base/math_bspline.h" #include "source_base/memory.h" #include "source_base/timer.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h b/source/source_pw/hamilt_pwdft/structure_factor.h similarity index 97% rename from source/module_hamilt_pw/hamilt_pwdft/structure_factor.h rename to source/source_pw/hamilt_pwdft/structure_factor.h index bf4e8e6311..3011d9d1d9 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h +++ b/source/source_pw/hamilt_pwdft/structure_factor.h @@ -4,7 +4,7 @@ #include "source_base/complexmatrix.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" +#include "source_pw/hamilt_pwdft/parallel_grid.h" #include "source_psi/psi.h" class Structure_Factor diff --git a/source/module_hamilt_pw/hamilt_pwdft/structure_factor_k.cpp b/source/source_pw/hamilt_pwdft/structure_factor_k.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_pwdft/structure_factor_k.cpp rename to source/source_pw/hamilt_pwdft/structure_factor_k.cpp index 17f0977e44..6bdde91dbd 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/structure_factor_k.cpp +++ b/source/source_pw/hamilt_pwdft/structure_factor_k.cpp @@ -1,7 +1,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/kernels/wf_op.h" +#include "source_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/kernels/wf_op.h" #include "source_base/module_device/device.h" #include "structure_factor.h" std::complex* Structure_Factor::get_sk(const int ik, diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt b/source/source_pw/hamilt_pwdft/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt rename to source/source_pw/hamilt_pwdft/test/CMakeLists.txt diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/radial_proj_test.cpp b/source/source_pw/hamilt_pwdft/test/radial_proj_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/test/radial_proj_test.cpp rename to source/source_pw/hamilt_pwdft/test/radial_proj_test.cpp index 73003e7042..3cddf0493f 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/radial_proj_test.cpp +++ b/source/source_pw/hamilt_pwdft/test/radial_proj_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_pwdft/radial_proj.h" +#include "source_pw/hamilt_pwdft/radial_proj.h" #include #include #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/soc_test.cpp b/source/source_pw/hamilt_pwdft/test/soc_test.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_pwdft/test/soc_test.cpp rename to source/source_pw/hamilt_pwdft/test/soc_test.cpp index 5938846c68..7703240431 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/soc_test.cpp +++ b/source/source_pw/hamilt_pwdft/test/soc_test.cpp @@ -25,7 +25,7 @@ void EXPECT_COMPLEX_DOUBLE_EQ(const std::complex& a,const std::complex #include diff --git a/source/module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp b/source/source_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp rename to source/source_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp diff --git a/source/module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.h b/source/source_pw/hamilt_stodft/kernels/hpsi_norm_op.h similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.h rename to source/source_pw/hamilt_stodft/kernels/hpsi_norm_op.h diff --git a/source/module_hamilt_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu b/source/source_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu similarity index 97% rename from source/module_hamilt_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu rename to source/source_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu index 9c0dc78453..e19bba7c16 100644 --- a/source/module_hamilt_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu +++ b/source/source_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.h" +#include "source_pw/hamilt_stodft/kernels/hpsi_norm_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_che.cpp b/source/source_pw/hamilt_stodft/sto_che.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/sto_che.cpp rename to source/source_pw/hamilt_stodft/sto_che.cpp diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_che.h b/source/source_pw/hamilt_stodft/sto_che.h similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/sto_che.h rename to source/source_pw/hamilt_stodft/sto_che.h diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_dos.cpp b/source/source_pw/hamilt_stodft/sto_dos.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/sto_dos.cpp rename to source/source_pw/hamilt_stodft/sto_dos.cpp diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_dos.h b/source/source_pw/hamilt_stodft/sto_dos.h similarity index 93% rename from source/module_hamilt_pw/hamilt_stodft/sto_dos.h rename to source/source_pw/hamilt_stodft/sto_dos.h index 3f2ce71962..ef566b2561 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_dos.h +++ b/source/source_pw/hamilt_stodft/sto_dos.h @@ -1,10 +1,10 @@ #ifndef STO_DOS #define STO_DOS #include "source_estate/elecstate.h" -#include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" -#include "module_hamilt_pw/hamilt_stodft/sto_che.h" -#include "module_hamilt_pw/hamilt_stodft/sto_func.h" -#include "module_hamilt_pw/hamilt_stodft/sto_wf.h" +#include "source_pw/hamilt_stodft/hamilt_sdft_pw.h" +#include "source_pw/hamilt_stodft/sto_che.h" +#include "source_pw/hamilt_stodft/sto_func.h" +#include "source_pw/hamilt_stodft/sto_wf.h" template class Sto_DOS diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp b/source/source_pw/hamilt_stodft/sto_elecond.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp rename to source/source_pw/hamilt_stodft/sto_elecond.cpp diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_elecond.h b/source/source_pw/hamilt_stodft/sto_elecond.h similarity index 98% rename from source/module_hamilt_pw/hamilt_stodft/sto_elecond.h rename to source/source_pw/hamilt_stodft/sto_elecond.h index 19f5a73b7a..40c1ec5ce4 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_elecond.h +++ b/source/source_pw/hamilt_stodft/sto_elecond.h @@ -2,8 +2,8 @@ #define STOELECOND_H #include "module_hamilt_general/hamilt.h" -#include "module_hamilt_pw/hamilt_pwdft/elecond.h" -#include "module_hamilt_pw/hamilt_stodft/sto_wf.h" +#include "source_pw/hamilt_pwdft/elecond.h" +#include "source_pw/hamilt_stodft/sto_wf.h" #include "source_hsolver/hsolver_pw_sdft.h" template diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp b/source/source_pw/hamilt_stodft/sto_forces.cpp similarity index 98% rename from source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp rename to source/source_pw/hamilt_stodft/sto_forces.cpp index 838402aefc..5f1791c0fd 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp +++ b/source/source_pw/hamilt_stodft/sto_forces.cpp @@ -5,10 +5,10 @@ #include "source_estate/elecstate.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" #include "module_parameter/parameter.h" -#include "module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h" +#include "source_pw/hamilt_pwdft/fs_nonlocal_tools.h" // new #include "source_base/math_integral.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_forces.h b/source/source_pw/hamilt_stodft/sto_forces.h similarity index 97% rename from source/module_hamilt_pw/hamilt_stodft/sto_forces.h rename to source/source_pw/hamilt_stodft/sto_forces.h index 04ac77577f..28d6e94ab0 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_forces.h +++ b/source/source_pw/hamilt_stodft/sto_forces.h @@ -1,7 +1,7 @@ #ifndef STO_FORCES_H #define STO_FORCES_H -#include "module_hamilt_pw/hamilt_pwdft/forces.h" +#include "source_pw/hamilt_pwdft/forces.h" #include "source_psi/psi.h" #include "sto_wf.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_func.cpp b/source/source_pw/hamilt_stodft/sto_func.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/sto_func.cpp rename to source/source_pw/hamilt_stodft/sto_func.cpp diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_func.h b/source/source_pw/hamilt_stodft/sto_func.h similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/sto_func.h rename to source/source_pw/hamilt_stodft/sto_func.h diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp b/source/source_pw/hamilt_stodft/sto_iter.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp rename to source/source_pw/hamilt_stodft/sto_iter.cpp index 93096a6d7a..8629e1734a 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_iter.cpp +++ b/source/source_pw/hamilt_stodft/sto_iter.cpp @@ -8,7 +8,7 @@ #include "source_base/tool_title.h" #include "source_estate/kernels/elecstate_op.h" #include "source_estate/occupy.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" #include "source_hsolver/para_linear_transform.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_iter.h b/source/source_pw/hamilt_stodft/sto_iter.h similarity index 99% rename from source/module_hamilt_pw/hamilt_stodft/sto_iter.h rename to source/source_pw/hamilt_stodft/sto_iter.h index 5d8e05ef7b..eeb637eb56 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_iter.h +++ b/source/source_pw/hamilt_stodft/sto_iter.h @@ -3,7 +3,7 @@ #include "source_base/math_chebyshev.h" #include "source_estate/elecstate_pw.h" #include "module_hamilt_general/hamilt.h" -#include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" +#include "source_pw/hamilt_stodft/hamilt_sdft_pw.h" #include "source_psi/psi.h" #include "sto_che.h" #include "sto_func.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp b/source/source_pw/hamilt_stodft/sto_stress_pw.cpp similarity index 97% rename from source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp rename to source/source_pw/hamilt_stodft/sto_stress_pw.cpp index 414284f215..505e702575 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp +++ b/source/source_pw/hamilt_stodft/sto_stress_pw.cpp @@ -1,10 +1,10 @@ #include "sto_stress_pw.h" #include "source_base/timer.h" -#include "module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h" -#include "module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" +#include "source_pw/hamilt_pwdft/fs_kin_tools.h" +#include "source_pw/hamilt_pwdft/fs_nonlocal_tools.h" +#include "source_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/structure_factor.h" #include "module_io/output_log.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h b/source/source_pw/hamilt_stodft/sto_stress_pw.h similarity index 93% rename from source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h rename to source/source_pw/hamilt_stodft/sto_stress_pw.h index 5315273174..a6f573ef92 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h +++ b/source/source_pw/hamilt_stodft/sto_stress_pw.h @@ -3,8 +3,8 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_estate/elecstate.h" -#include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" -#include "module_hamilt_pw/hamilt_pwdft/stress_func.h" +#include "source_pw/hamilt_pwdft/VL_in_pw.h" +#include "source_pw/hamilt_pwdft/stress_func.h" #include "sto_wf.h" // qianrui create 2021-6-4 diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_tool.cpp b/source/source_pw/hamilt_stodft/sto_tool.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/sto_tool.cpp rename to source/source_pw/hamilt_stodft/sto_tool.cpp diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_tool.h b/source/source_pw/hamilt_stodft/sto_tool.h similarity index 97% rename from source/module_hamilt_pw/hamilt_stodft/sto_tool.h rename to source/source_pw/hamilt_stodft/sto_tool.h index 9920c8db22..66b9b80526 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_tool.h +++ b/source/source_pw/hamilt_stodft/sto_tool.h @@ -1,8 +1,8 @@ #ifndef STO_TOOL_H #define STO_TOOL_H #include "source_cell/klist.h" -#include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" -#include "module_hamilt_pw/hamilt_stodft/sto_wf.h" +#include "source_pw/hamilt_stodft/hamilt_sdft_pw.h" +#include "source_pw/hamilt_stodft/sto_wf.h" #include "source_base/module_device/memory_op.h" #include "source_psi/psi.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp b/source/source_pw/hamilt_stodft/sto_wf.cpp similarity index 99% rename from source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp rename to source/source_pw/hamilt_stodft/sto_wf.cpp index 22ab947752..d06357e88d 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_wf.cpp +++ b/source/source_pw/hamilt_stodft/sto_wf.cpp @@ -8,7 +8,7 @@ //---------Temporary------------------------------------ #include "source_base/global_function.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_pw/hamilt_pwdft/global.h" //------------------------------------------------------ template diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h b/source/source_pw/hamilt_stodft/sto_wf.h similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/sto_wf.h rename to source/source_pw/hamilt_stodft/sto_wf.h diff --git a/source/module_hamilt_pw/hamilt_stodft/test/CMakeLists.txt b/source/source_pw/hamilt_stodft/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/test/CMakeLists.txt rename to source/source_pw/hamilt_stodft/test/CMakeLists.txt diff --git a/source/module_hamilt_pw/hamilt_stodft/test/test_hamilt_sto.cpp b/source/source_pw/hamilt_stodft/test/test_hamilt_sto.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/test/test_hamilt_sto.cpp rename to source/source_pw/hamilt_stodft/test/test_hamilt_sto.cpp diff --git a/source/module_hamilt_pw/hamilt_stodft/test/test_sto_tool.cpp b/source/source_pw/hamilt_stodft/test/test_sto_tool.cpp similarity index 100% rename from source/module_hamilt_pw/hamilt_stodft/test/test_sto_tool.cpp rename to source/source_pw/hamilt_stodft/test/test_sto_tool.cpp From 68a9e7a0edeff837c89cb5f229d6a9349a49dd7c Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Wed, 25 Jun 2025 13:22:37 +0800 Subject: [PATCH 4/4] Rename module_hamilt_general to source_hamilt --- docs/CONTRIBUTING.md | 2 +- docs/advanced/input_files/input-main.md | 6 +++--- docs/advanced/scf/construct_H.md | 4 ++-- source/CMakeLists.txt | 8 ++++---- source/Makefile.Objects | 12 ++++++------ .../hamilt_lcaodft/FORCE_STRESS.cpp | 4 ++-- .../hamilt_lcaodft/hamilt_lcao.cpp | 2 +- .../hamilt_lcaodft/hamilt_lcao.h | 2 +- .../hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp | 2 +- .../hamilt_lcaodft/operator_lcao/operator_lcao.h | 4 ++-- .../operator_lcao/test/CMakeLists.txt | 12 ++++++------ .../hamilt_lcaodft/operator_lcao/veff_lcao.cpp | 2 +- .../hamilt_lcaodft/pulay_force_stress_gint.hpp | 2 +- .../module_deepks/test/CMakeLists.txt | 2 +- .../module_deepks/test/LCAO_deepks_test_prep.cpp | 2 +- .../module_deltaspin/spin_constrain.h | 2 +- source/module_hamilt_lcao/module_dftu/dftu.h | 2 +- source/module_io/cal_pdos_gamma.h | 2 +- source/module_io/cal_pdos_multik.h | 2 +- source/module_io/ctrl_output_lcao.cpp | 2 +- source/module_io/input_conv.cpp | 2 +- source/module_io/output_mat_sparse.h | 2 +- source/module_io/test/read_wf2rho_pw_test.cpp | 2 +- source/module_io/write_HS_R.h | 2 +- source/module_io/write_dos_lcao.h | 2 +- source/module_io/write_elecstat_pot.h | 2 +- source/module_io/write_libxc_r.cpp | 4 ++-- source/module_io/write_proj_band_lcao.h | 2 +- source/module_lr/esolver_lrtd_lcao.h | 4 ++-- source/module_lr/hamilt_casida.h | 2 +- source/module_lr/hamilt_ulr.hpp | 2 +- .../module_lr/operator_casida/operator_lr_diag.h | 2 +- source/module_lr/operator_casida/operator_lr_exx.h | 2 +- source/module_lr/operator_casida/operator_lr_hxc.h | 2 +- source/module_lr/potentials/pot_hxc_lrtd.cpp | 2 +- source/module_lr/potentials/xc_kernel.cpp | 4 ++-- .../module_lr/ri_benchmark/operator_ri_hartree.h | 2 +- source/module_lr/utils/lr_util.hpp | 2 +- source/module_rdmft/rdmft_tools.cpp | 2 +- source/module_ri/Exx_LRI.h | 2 +- source/module_ri/RI_Util.h | 2 +- source/module_ri/exx_lip.h | 2 +- source/source_esolver/esolver_fp.cpp | 4 ++-- source/source_esolver/esolver_fp.h | 2 +- source/source_esolver/esolver_ks.cpp | 2 +- source/source_esolver/esolver_ks.h | 2 +- source/source_esolver/esolver_ks_lcaopw.cpp | 2 +- source/source_esolver/esolver_ks_pw.cpp | 4 ++-- source/source_esolver/esolver_of.cpp | 2 +- source/source_esolver/pw_others.cpp | 4 ++-- source/source_estate/elecstate_energy.cpp | 2 +- source/source_estate/elecstate_lcao.cpp | 2 +- source/source_estate/elecstate_print.cpp | 2 +- source/source_estate/elecstate_pw.cpp | 2 +- source/source_estate/elecstate_pw_sdft.cpp | 2 +- source/source_estate/module_charge/charge.cpp | 2 +- source/source_estate/module_charge/charge_mpi.cpp | 2 +- .../source_estate/module_charge/symmetry_rho.cpp | 2 +- .../source_estate/module_charge/symmetry_rhog.cpp | 2 +- source/source_estate/module_dm/cal_edm_tddft.h | 2 +- source/source_estate/module_pot/efield.h | 2 +- source/source_estate/module_pot/pot_surchem.hpp | 2 +- source/source_estate/module_pot/pot_xc.cpp | 2 +- source/source_estate/module_pot/pot_xc.h | 2 +- source/source_estate/module_pot/potential_new.cpp | 2 +- source/source_estate/module_pot/potential_new.h | 2 +- source/source_estate/test/charge_mixing_test.cpp | 2 +- source/source_estate/test/charge_test.cpp | 2 +- .../source_estate/test/elecstate_energy_test.cpp | 2 +- source/source_estate/test/elecstate_print_test.cpp | 2 +- source/source_estate/test/elecstate_pw_test.cpp | 2 +- source/source_estate/test/potential_new_test.cpp | 2 +- source/source_estate/test_mpi/charge_mpi_test.cpp | 2 +- .../CMakeLists.txt | 0 .../hamilt.h | 0 .../matrixblock.h | 0 .../module_ewald/H_Ewald_pw.cpp | 0 .../module_ewald/H_Ewald_pw.h | 0 .../module_ewald/dnrm2.cpp | 0 .../module_ewald/dnrm2.h | 0 .../module_surchem/CMakeLists.txt | 0 .../module_surchem/H_correction_pw.cpp | 2 +- .../module_surchem/cal_epsilon.cpp | 0 .../module_surchem/cal_pseudo.cpp | 0 .../module_surchem/cal_totn.cpp | 0 .../module_surchem/cal_vcav.cpp | 2 +- .../module_surchem/cal_vel.cpp | 2 +- .../module_surchem/minimize_cg.cpp | 2 +- .../module_surchem/sol_force.cpp | 0 .../module_surchem/surchem.cpp | 0 .../module_surchem/surchem.h | 0 .../module_surchem/test/CMakeLists.txt | 0 .../module_surchem/test/cal_epsilon_test.cpp | 0 .../module_surchem/test/cal_pseudo_test.cpp | 0 .../module_surchem/test/cal_totn_test.cpp | 0 .../module_surchem/test/cal_vcav_test.cpp | 0 .../module_surchem/test/cal_vel_test.cpp | 0 .../module_surchem/test/setcell.h | 0 .../module_surchem/test/support/PS_TOTN_real.in | 0 .../module_vdw/CMakeLists.txt | 0 .../module_vdw/test/CMakeLists.txt | 0 .../module_vdw/test/c6.txt | 0 .../module_vdw/test/r0.txt | 0 .../module_vdw/test/vdw_test.cpp | 10 +++++----- .../module_vdw/vdw.cpp | 0 .../module_vdw/vdw.h | 0 .../module_vdw/vdw_parameters.h | 0 .../module_vdw/vdwd2.cpp | 0 .../module_vdw/vdwd2.h | 0 .../module_vdw/vdwd2_parameters.cpp | 0 .../module_vdw/vdwd2_parameters.h | 0 .../module_vdw/vdwd3.cpp | 0 .../module_vdw/vdwd3.h | 0 .../module_vdw/vdwd3_autoset_xcname.cpp | 2 +- .../module_vdw/vdwd3_autoset_xcparam.cpp | 4 ++-- .../module_vdw/vdwd3_parameters.cpp | 0 .../module_vdw/vdwd3_parameters.h | 0 .../module_vdw/vdwd3_parameters_tab.cpp | 0 .../module_xc/CMakeLists.txt | 0 .../module_xc/exx_info.h | 0 .../module_xc/kernels/cuda/xc_functional_op.cu | 2 +- .../module_xc/kernels/rocm/xc_functional_op.hip.cu | 2 +- .../module_xc/kernels/test/CMakeLists.txt | 0 .../kernels/test/xc_functional_op_test.cpp | 2 +- .../module_xc/kernels/xc_functional_op.cpp | 2 +- .../module_xc/kernels/xc_functional_op.h | 6 +++--- .../module_xc/test/CMakeLists.txt | 0 .../module_xc/test/test_xc.cpp | 0 .../module_xc/test/test_xc1.cpp | 0 .../module_xc/test/test_xc2.cpp | 0 .../module_xc/test/test_xc3.cpp | 0 .../module_xc/test/test_xc4.cpp | 0 .../module_xc/test/test_xc5.cpp | 0 .../module_xc/test/xc3_mock.h | 0 .../module_xc/test/xctest.h | 0 .../module_xc/xc_funcs.h | 0 .../module_xc/xc_funct_corr_gga.cpp | 0 .../module_xc/xc_funct_corr_lda.cpp | 0 .../module_xc/xc_funct_exch_gga.cpp | 0 .../module_xc/xc_funct_exch_lda.cpp | 0 .../module_xc/xc_funct_hcth.cpp | 0 .../module_xc/xc_functional.cpp | 0 .../module_xc/xc_functional.h | 0 .../module_xc/xc_functional_gradcorr.cpp | 2 +- .../module_xc/xc_functional_libxc.cpp | 0 .../module_xc/xc_functional_libxc.h | 0 .../module_xc/xc_functional_libxc_tools.cpp | 0 .../module_xc/xc_functional_libxc_vxc.cpp | 0 .../module_xc/xc_functional_libxc_wrapper_gcxc.cpp | 0 .../xc_functional_libxc_wrapper_tauxc.cpp | 0 .../module_xc/xc_functional_libxc_wrapper_xc.cpp | 0 .../module_xc/xc_functional_vxc.cpp | 0 .../module_xc/xc_functional_wrapper_gcxc.cpp | 0 .../module_xc/xc_functional_wrapper_xc.cpp | 0 .../operator.cpp | 0 .../operator.h | 0 .../test/CMakeLists.txt | 0 .../test/dnrm2_test.cpp | 0 source/source_hsolver/diago_bpcg.h | 2 +- source/source_hsolver/diago_cusolver.h | 2 +- source/source_hsolver/diago_cusolvermp.h | 2 +- source/source_hsolver/diago_elpa.h | 2 +- source/source_hsolver/diago_elpa_native.h | 2 +- source/source_hsolver/diago_iter_assist.h | 2 +- source/source_hsolver/diago_lapack.h | 2 +- source/source_hsolver/diago_pexsi.h | 2 +- source/source_hsolver/diago_scalapack.cpp | 2 +- source/source_hsolver/diago_scalapack.h | 2 +- source/source_hsolver/hsolver.h | 2 +- source/source_hsolver/hsolver_lcao.h | 2 +- source/source_hsolver/hsolver_lcaopw.h | 2 +- source/source_hsolver/hsolver_pw.cpp | 2 +- source/source_hsolver/hsolver_pw.h | 2 +- source/source_hsolver/parallel_k2d.h | 4 ++-- source/source_hsolver/test/CMakeLists.txt | 14 +++++++------- source/source_hsolver/test/diago_bpcg_test.cpp | 2 +- source/source_hsolver/test/diago_cg_float_test.cpp | 2 +- source/source_hsolver/test/diago_cg_real_test.cpp | 2 +- source/source_hsolver/test/diago_cg_test.cpp | 2 +- source/source_psi/psi_init.h | 2 +- source/source_pw/hamilt_ofdft/of_stress_pw.cpp | 2 +- source/source_pw/hamilt_pwdft/forces.cpp | 6 +++--- source/source_pw/hamilt_pwdft/forces_cc.cpp | 10 +++++----- source/source_pw/hamilt_pwdft/forces_scc.cpp | 6 +++--- source/source_pw/hamilt_pwdft/global.h | 4 ++-- source/source_pw/hamilt_pwdft/hamilt_pw.h | 2 +- .../hamilt_pwdft/module_exx_helper/exx_helper.cpp | 2 +- .../source_pw/hamilt_pwdft/operator_pw/meta_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/op_exx_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/operator_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/operator_pw.h | 2 +- source/source_pw/hamilt_pwdft/stress_func_cc.cpp | 4 ++-- source/source_pw/hamilt_pwdft/stress_func_ewa.cpp | 2 +- source/source_pw/hamilt_pwdft/stress_func_gga.cpp | 2 +- source/source_pw/hamilt_pwdft/stress_func_mgga.cpp | 2 +- source/source_pw/hamilt_pwdft/stress_pw.cpp | 2 +- source/source_pw/hamilt_stodft/sto_elecond.h | 2 +- source/source_pw/hamilt_stodft/sto_forces.cpp | 2 +- source/source_pw/hamilt_stodft/sto_iter.h | 2 +- source/source_pw/hamilt_stodft/test/CMakeLists.txt | 2 +- .../hamilt_stodft/test/test_hamilt_sto.cpp | 2 +- 201 files changed, 177 insertions(+), 177 deletions(-) rename source/{module_hamilt_general => source_hamilt}/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/hamilt.h (100%) rename source/{module_hamilt_general => source_hamilt}/matrixblock.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_ewald/H_Ewald_pw.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_ewald/H_Ewald_pw.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_ewald/dnrm2.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_ewald/dnrm2.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/H_correction_pw.cpp (96%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/cal_epsilon.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/cal_pseudo.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/cal_totn.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/cal_vcav.cpp (99%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/cal_vel.cpp (98%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/minimize_cg.cpp (99%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/sol_force.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/surchem.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/surchem.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/test/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/test/cal_epsilon_test.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/test/cal_pseudo_test.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/test/cal_totn_test.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/test/cal_vcav_test.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/test/cal_vel_test.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/test/setcell.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_surchem/test/support/PS_TOTN_real.in (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/test/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/test/c6.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/test/r0.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/test/vdw_test.cpp (98%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdw.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdw.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdw_parameters.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd2.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd2.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd2_parameters.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd2_parameters.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd3.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd3.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd3_autoset_xcname.cpp (99%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd3_autoset_xcparam.cpp (99%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd3_parameters.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd3_parameters.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_vdw/vdwd3_parameters_tab.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/exx_info.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/kernels/cuda/xc_functional_op.cu (97%) rename source/{module_hamilt_general => source_hamilt}/module_xc/kernels/rocm/xc_functional_op.hip.cu (97%) rename source/{module_hamilt_general => source_hamilt}/module_xc/kernels/test/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/kernels/test/xc_functional_op_test.cpp (97%) rename source/{module_hamilt_general => source_hamilt}/module_xc/kernels/xc_functional_op.cpp (94%) rename source/{module_hamilt_general => source_hamilt}/module_xc/kernels/xc_functional_op.h (79%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/test_xc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/test_xc1.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/test_xc2.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/test_xc3.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/test_xc4.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/test_xc5.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/xc3_mock.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/test/xctest.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_funcs.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_funct_corr_gga.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_funct_corr_lda.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_funct_exch_gga.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_funct_exch_lda.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_funct_hcth.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_gradcorr.cpp (99%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_libxc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_libxc.h (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_libxc_tools.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_libxc_vxc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_libxc_wrapper_gcxc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_libxc_wrapper_tauxc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_libxc_wrapper_xc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_vxc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_wrapper_gcxc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/module_xc/xc_functional_wrapper_xc.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/operator.cpp (100%) rename source/{module_hamilt_general => source_hamilt}/operator.h (100%) rename source/{module_hamilt_general => source_hamilt}/test/CMakeLists.txt (100%) rename source/{module_hamilt_general => source_hamilt}/test/dnrm2_test.cpp (100%) diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md index c9187f235c..c339d32824 100644 --- a/docs/CONTRIBUTING.md +++ b/docs/CONTRIBUTING.md @@ -59,7 +59,7 @@ For those who are interested in the source code, the following figure shows the | |-- potentials The module for calculating the potentials, including Hartree, exchange-correlation, local pseudopotential, etc. |-- source_esolver The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc. | | TDDFT, Orbital-free DFT, etc. -|-- module_hamilt_general The module for defining general Hamiltonian that can be used both in PW and LCAO calculations. +|-- source_hamilt The module for defining general Hamiltonian that can be used both in PW and LCAO calculations. | |-- module_ewald The module for calculating the Ewald summation. | |-- module_surchem The module for calculating the surface charge correction. | |-- module_vdw The module for calculating the van der Waals correction. diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 82537d18f0..a5c653869a 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -1048,7 +1048,7 @@ calculations. - **Type**: String - **Description**: In our package, the XC functional can either be set explicitly using the `dft_functional` keyword in `INPUT` file. If `dft_functional` is not specified, ABACUS will use the xc functional indicated in the pseudopotential file. - On the other hand, if dft_functional is specified, it will overwrite the functional from pseudopotentials and performs calculation with whichever functional the user prefers. We further offer two ways of supplying exchange-correlation functional. The first is using 'short-hand' names such as 'LDA', 'PBE', 'SCAN'. A complete list of 'short-hand' expressions can be found in [the source code](../../../source/module_hamilt_general/module_xc/xc_functional.cpp). The other way is only available when ***compiling with LIBXC***, and it allows for supplying exchange-correlation functionals as combinations of LIBXC keywords for functional components, joined by a plus sign, for example, dft_functional='LDA_X_1D_EXPONENTIAL+LDA_C_1D_CSC'. The list of LIBXC keywords can be found on its [website](https://libxc.gitlab.io/functionals/). In this way, **we support all the LDA,GGA and mGGA functionals provided by LIBXC**. + On the other hand, if dft_functional is specified, it will overwrite the functional from pseudopotentials and performs calculation with whichever functional the user prefers. We further offer two ways of supplying exchange-correlation functional. The first is using 'short-hand' names such as 'LDA', 'PBE', 'SCAN'. A complete list of 'short-hand' expressions can be found in [the source code](../../../source/source_hamilt/module_xc/xc_functional.cpp). The other way is only available when ***compiling with LIBXC***, and it allows for supplying exchange-correlation functionals as combinations of LIBXC keywords for functional components, joined by a plus sign, for example, dft_functional='LDA_X_1D_EXPONENTIAL+LDA_C_1D_CSC'. The list of LIBXC keywords can be found on its [website](https://libxc.gitlab.io/functionals/). In this way, **we support all the LDA,GGA and mGGA functionals provided by LIBXC**. Furthermore, the old INPUT parameter exx_hybrid_type for hybrid functionals has been absorbed into dft_functional. Options are `hf` (pure Hartree-Fock), `pbe0`(PBE0), `hse` (Note: in order to use HSE functional, LIBXC is required). Note also that HSE has been tested while PBE0 has NOT been fully tested yet, and the maximum CPU cores for running exx in parallel is $N(N+1)/2$, with N being the number of atoms. @@ -3474,7 +3474,7 @@ These variables are used to control vdW-corrected related parameters. - **Type**: String - **Availability**: `vdw_method` is set to `d2` -- **Description**: Specifies the name of the file containing $C_6$ parameters for each element when using the D2 method. If not set, ABACUS uses the default $C_6$ parameters (Jnm6/mol) stored in the [program](https://github.com/deepmodeling/abacus-develop/blob/develop/source/module_hamilt_general/module_vdw/vdwd2_parameters.cpp). To manually set the $C_6$ parameters, provide a file containing the parameters. An example is given by: +- **Description**: Specifies the name of the file containing $C_6$ parameters for each element when using the D2 method. If not set, ABACUS uses the default $C_6$ parameters (Jnm6/mol) stored in the [program](https://github.com/deepmodeling/abacus-develop/blob/develop/source/source_hamilt/module_vdw/vdwd2_parameters.cpp). To manually set the $C_6$ parameters, provide a file containing the parameters. An example is given by: ```text H 0.1 @@ -3497,7 +3497,7 @@ These variables are used to control vdW-corrected related parameters. - **Type**: String - **Availability**: `vdw_method` is set to `d2` -- **Description**: Specifies the name of the file containing $R_0$ parameters for each element when using the D2 method. If not set, ABACUS uses the default $R_0$ parameters (Angstrom) stored in the [program](https://github.com/deepmodeling/abacus-develop/blob/develop/source/module_hamilt_general/module_vdw/vdwd2_parameters.cpp). To manually set the $R_0$ parameters, provide a file containing the parameters. An example is given by: +- **Description**: Specifies the name of the file containing $R_0$ parameters for each element when using the D2 method. If not set, ABACUS uses the default $R_0$ parameters (Angstrom) stored in the [program](https://github.com/deepmodeling/abacus-develop/blob/develop/source/source_hamilt/module_vdw/vdwd2_parameters.cpp). To manually set the $R_0$ parameters, provide a file containing the parameters. An example is given by: ```text Li 1.0 diff --git a/docs/advanced/scf/construct_H.md b/docs/advanced/scf/construct_H.md index 0e7f189078..69a22ad80e 100644 --- a/docs/advanced/scf/construct_H.md +++ b/docs/advanced/scf/construct_H.md @@ -4,7 +4,7 @@ In our package, the XC functional can be set explicitly using the `dft_functional` keyword in `INPUT` file. If `dft_functional` is not specified, ABACUS will use the xc functional indicated in the pseudopotential file. -Several common functionals are implemented in ABACUS, such as PZ and PBE. Users can check out this [file](../../../source/module_hamilt_general/module_xc/xc_funcs.h) for a complete list of functionals implemented in ABACUS. Furthermore, if ABACUS is compiled with LIBXC, we also support all the LDA, GGA and meta-GGA functionals provided therein. +Several common functionals are implemented in ABACUS, such as PZ and PBE. Users can check out this [file](../../../source/source_hamilt/module_xc/xc_funcs.h) for a complete list of functionals implemented in ABACUS. Furthermore, if ABACUS is compiled with LIBXC, we also support all the LDA, GGA and meta-GGA functionals provided therein. Here, we use a simple [example calculation](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/scf/lcao_Si2) for illustration. @@ -45,7 +45,7 @@ Here, we use a simple [example calculation](https://github.com/deepmodeling/abac dft_functional SCAN ``` - Note that in the case of PBE and SCAN, we are using 'short-hand' names to represent the entire functional, which is made up of individual exchange and correlation components. A complete list of 'short-hand' expressions supported by ABACUS can be found in [source code](../../../source/module_hamilt_general/module_xc/xc_functional.cpp). + Note that in the case of PBE and SCAN, we are using 'short-hand' names to represent the entire functional, which is made up of individual exchange and correlation components. A complete list of 'short-hand' expressions supported by ABACUS can be found in [source code](../../../source/source_hamilt/module_xc/xc_functional.cpp). Apart from the 'short-hand' names, ABACUS also allow supplying exchange-correlation functionals as combinations of LIBXC keywords for functional components, joined by plus sign, for example, setting: diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index 3d8c0fb2c5..75748eeae3 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -2,7 +2,7 @@ add_subdirectory(source_base) add_subdirectory(source_cell) add_subdirectory(source_psi) add_subdirectory(source_estate) -add_subdirectory(module_hamilt_general) +add_subdirectory(source_hamilt) add_subdirectory(source_pw) add_subdirectory(module_hamilt_lcao) add_subdirectory(source_hsolver) @@ -53,7 +53,7 @@ list(APPEND device_srcs source_pw/hamilt_pwdft/kernels/wf_op.cpp source_pw/hamilt_pwdft/kernels/vnl_op.cpp source_base/kernels/math_ylm_op.cpp - module_hamilt_general/module_xc/kernels/xc_functional_op.cpp + source_hamilt/module_xc/kernels/xc_functional_op.cpp ) if(USE_CUDA) @@ -79,7 +79,7 @@ if(USE_CUDA) source_base/kernels/cuda/math_ylm_op.cu source_base/kernels/cuda/math_kernel_op.cu source_base/kernels/cuda/math_kernel_op_vec.cu - module_hamilt_general/module_xc/kernels/cuda/xc_functional_op.cu + source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu ) endif() @@ -106,7 +106,7 @@ if(USE_ROCM) source_base/kernels/rocm/math_kernel_op.hip.cu source_base/kernels/rocm/math_kernel_op_vec.hip.cu source_base/kernels/rocm/math_ylm_op.hip.cu - module_hamilt_general/module_xc/kernels/rocm/xc_functional_op.hip.cu + source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu ) endif() diff --git a/source/Makefile.Objects b/source/Makefile.Objects index d601cb0e7c..c94a7f4f9e 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -41,11 +41,11 @@ VPATH=./src_global:\ ./source_estate/module_dm:\ ./source_psi:\ ./source_psi/kernels:\ -./module_hamilt_general:\ -./module_hamilt_general/module_ewald:\ -./module_hamilt_general/module_surchem:\ -./module_hamilt_general/module_xc:\ -./module_hamilt_general/module_xc/kernels:\ +./source_hamilt:\ +./source_hamilt/module_ewald:\ +./source_hamilt/module_surchem:\ +./source_hamilt/module_xc:\ +./source_hamilt/module_xc/kernels:\ ./source_pw/hamilt_pwdft:\ ./source_pw/hamilt_ofdft:\ ./source_pw/hamilt_stodft:\ @@ -62,7 +62,7 @@ VPATH=./src_global:\ ./module_hamilt_lcao/hamilt_lcaodft/operator_lcao:\ ./module_hamilt_lcao/module_gint:\ ./module_relax:\ -./module_hamilt_general/module_vdw:\ +./source_hamilt/module_vdw:\ ./module_io:\ ./module_io/json_output:\ ./src_ri:\ diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index 0152a81a2e..574136bf09 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -11,8 +11,8 @@ #include "source_estate/module_pot/H_TDDFT_pw.h" // Taoni add 2025-02-20 #include "source_estate/module_pot/efield.h" // liuyu add 2022-05-18 #include "source_estate/module_pot/gatefield.h" // liuyu add 2022-09-13 -#include "module_hamilt_general/module_surchem/surchem.h" //sunml add 2022-08-10 -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_surchem/surchem.h" //sunml add 2022-08-10 +#include "source_hamilt/module_vdw/vdw.h" #include "module_parameter/parameter.h" #ifdef __MLALGO #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks 2021-06-03 diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp index d9958f48e3..f44586413a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -24,7 +24,7 @@ #endif #include "source_estate/module_pot/H_TDDFT_pw.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_hsolver/hsolver_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h index d09989bd8c..3cc2161912 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h @@ -6,7 +6,7 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_estate/module_dm/density_matrix.h" #include "source_estate/module_pot/potential_new.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp index d903bbe55b..9d87f06b32 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp @@ -6,7 +6,7 @@ #include "module_parameter/parameter.h" #include "module_ri/RI_2D_Comm.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_io/restart_exx_csr.h" namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h index 8798712ad8..2ee6edf256 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h @@ -1,8 +1,8 @@ #ifndef OPERATORLCAO_H #define OPERATORLCAO_H #include "source_base/vector3.h" -#include "module_hamilt_general/matrixblock.h" -#include "module_hamilt_general/operator.h" +#include "source_hamilt/matrixblock.h" +#include "source_hamilt/operator.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt index 08e5bc5a3a..2b3a137e0e 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt @@ -8,7 +8,7 @@ AddTest( ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp ../../../../source_basis/module_ao/parallel_orbitals.cpp ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp + tmp_mocks.cpp ../../../../source_hamilt/operator.cpp ) AddTest( @@ -18,7 +18,7 @@ AddTest( ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp ../../../../source_basis/module_ao/parallel_orbitals.cpp ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp + tmp_mocks.cpp ../../../../source_hamilt/operator.cpp ) AddTest( @@ -28,7 +28,7 @@ AddTest( ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp ../../../../source_basis/module_ao/parallel_orbitals.cpp ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp + tmp_mocks.cpp ../../../../source_hamilt/operator.cpp ) AddTest( @@ -38,7 +38,7 @@ AddTest( ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp ../../../../source_basis/module_ao/parallel_orbitals.cpp ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp + tmp_mocks.cpp ../../../../source_hamilt/operator.cpp ) AddTest( @@ -48,7 +48,7 @@ AddTest( ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp ../../../../source_basis/module_ao/parallel_orbitals.cpp ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp + tmp_mocks.cpp ../../../../source_hamilt/operator.cpp ) AddTest( @@ -58,7 +58,7 @@ AddTest( ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp ../../../../source_basis/module_ao/parallel_orbitals.cpp ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp + tmp_mocks.cpp ../../../../source_hamilt/operator.cpp ) install(FILES parallel_operator_tests.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp index 08bd703c3f..b64f046e3a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "module_parameter/parameter.h" #include "source_base/tool_title.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "source_cell/unitcell.h" #include "module_hamilt_lcao/module_gint/temp_gint/gint_interface.h" namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp index c1e00aa3c1..6d2e3326aa 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp @@ -1,7 +1,7 @@ #pragma once #include "pulay_force_stress.h" #include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "module_hamilt_lcao/module_gint/temp_gint/gint_interface.h" namespace PulayForceStress diff --git a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt index 87966d6958..425eaff944 100644 --- a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt @@ -36,7 +36,7 @@ add_executable( ../../../module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp ../../../module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp ../../../module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp - ../../../module_hamilt_general/operator.cpp + ../../../source_hamilt/operator.cpp ) target_link_libraries( diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp index 000876f419..600d16eb22 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp @@ -4,7 +4,7 @@ #include "module_parameter/parameter.h" #undef private #include "source_estate/read_pseudo.h" -#include "module_hamilt_general/module_xc/exx_info.h" +#include "source_hamilt/module_xc/exx_info.h" Magnetism::Magnetism() { diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h index 3f651a3cc9..8f510db57c 100644 --- a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h +++ b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h @@ -11,7 +11,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "module_hamilt_general/operator.h" +#include "source_hamilt/operator.h" #include "source_estate/elecstate.h" namespace spinconstrain diff --git a/source/module_hamilt_lcao/module_dftu/dftu.h b/source/module_hamilt_lcao/module_dftu/dftu.h index 8cd1cff0eb..8b8320e4d3 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu.h +++ b/source/module_hamilt_lcao/module_dftu/dftu.h @@ -6,7 +6,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #ifdef __LCAO #include "source_estate/module_charge/charge_mixing.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_estate/elecstate.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "source_estate/module_dm/density_matrix.h" diff --git a/source/module_io/cal_pdos_gamma.h b/source/module_io/cal_pdos_gamma.h index 5a8fc42f0b..bde8702e1b 100644 --- a/source/module_io/cal_pdos_gamma.h +++ b/source/module_io/cal_pdos_gamma.h @@ -4,7 +4,7 @@ #include "source_base/matrix.h" #include "source_cell/klist.h" // use K_Vectors #include "source_psi/psi.h" // use psi::Psi -#include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt +#include "source_hamilt/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals namespace ModuleIO diff --git a/source/module_io/cal_pdos_multik.h b/source/module_io/cal_pdos_multik.h index 0b99e14ce3..2b59365c1a 100644 --- a/source/module_io/cal_pdos_multik.h +++ b/source/module_io/cal_pdos_multik.h @@ -4,7 +4,7 @@ #include "source_base/matrix.h" #include "source_cell/klist.h" // use K_Vectors #include "source_psi/psi.h" // use psi::Psi -#include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt +#include "source_hamilt/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals namespace ModuleIO diff --git a/source/module_io/ctrl_output_lcao.cpp b/source/module_io/ctrl_output_lcao.cpp index 51f8e87af8..f7bff57de7 100644 --- a/source/module_io/ctrl_output_lcao.cpp +++ b/source/module_io/ctrl_output_lcao.cpp @@ -3,7 +3,7 @@ #include "source_estate/elecstate_lcao.h" // use elecstate::ElecState #include "module_io/ctrl_output_lcao.h" // use ctrl_output_lcao() #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO -#include "module_hamilt_general/hamilt.h" // use Hamilt +#include "source_hamilt/hamilt.h" // use Hamilt // functions #include "module_io/write_dos_lcao.h" // use ModuleIO::write_dos_lcao() diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index 83ddfff5b7..209c1ea53e 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -5,7 +5,7 @@ #include "source_cell/module_symmetry/symmetry.h" #include "source_cell/unitcell.h" #include "source_estate/occupy.h" -#include "module_hamilt_general/module_surchem/surchem.h" +#include "source_hamilt/module_surchem/surchem.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_io/berryphase.h" #include "module_parameter/parameter.h" diff --git a/source/module_io/output_mat_sparse.h b/source/module_io/output_mat_sparse.h index ad52a294ec..e16f6f1927 100644 --- a/source/module_io/output_mat_sparse.h +++ b/source/module_io/output_mat_sparse.h @@ -4,7 +4,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_bundle.h" #include "source_cell/klist.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "module_hamilt_lcao/module_gint/gint_k.h" namespace ModuleIO diff --git a/source/module_io/test/read_wf2rho_pw_test.cpp b/source/module_io/test/read_wf2rho_pw_test.cpp index f52b5459f4..5dfe219a49 100644 --- a/source/module_io/test/read_wf2rho_pw_test.cpp +++ b/source/module_io/test/read_wf2rho_pw_test.cpp @@ -8,7 +8,7 @@ #include "source_cell/unitcell.h" #include "source_estate/module_charge/charge.h" #include "source_estate/module_charge/symmetry_rho.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "source_pw/hamilt_pwdft/parallel_grid.h" #include "module_io/read_wf2rho_pw.h" #include "module_io/write_wfc_pw.h" diff --git a/source/module_io/write_HS_R.h b/source/module_io/write_HS_R.h index 3835befae4..32b06e542c 100644 --- a/source/module_io/write_HS_R.h +++ b/source/module_io/write_HS_R.h @@ -4,7 +4,7 @@ #include "source_base/matrix.h" #include "source_basis/module_nao/two_center_bundle.h" #include "source_cell/klist.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "source_pw/hamilt_pwdft/global.h" diff --git a/source/module_io/write_dos_lcao.h b/source/module_io/write_dos_lcao.h index 3bc7e7c5ab..73d21a22a4 100644 --- a/source/module_io/write_dos_lcao.h +++ b/source/module_io/write_dos_lcao.h @@ -4,7 +4,7 @@ #include "source_base/matrix.h" // use matrix #include "source_cell/klist.h" // use K_Vectors #include "source_psi/psi.h" // use psi::Psi -#include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt +#include "source_hamilt/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals #include "source_estate/fp_energy.h" // use elecstate::efermi diff --git a/source/module_io/write_elecstat_pot.h b/source/module_io/write_elecstat_pot.h index f7ef827871..76c90bf70d 100644 --- a/source/module_io/write_elecstat_pot.h +++ b/source/module_io/write_elecstat_pot.h @@ -3,7 +3,7 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_cell/unitcell.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_general/module_surchem/surchem.h" +#include "source_hamilt/module_surchem/surchem.h" #include diff --git a/source/module_io/write_libxc_r.cpp b/source/module_io/write_libxc_r.cpp index 94d0194c50..195126eafd 100644 --- a/source/module_io/write_libxc_r.cpp +++ b/source/module_io/write_libxc_r.cpp @@ -6,8 +6,8 @@ #ifdef USE_LIBXC #include "write_libxc_r.h" -#include "module_hamilt_general/module_xc/xc_functional.h" -#include "module_hamilt_general/module_xc/xc_functional_libxc.h" +#include "source_hamilt/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional_libxc.h" #include "source_estate/module_charge/charge.h" #include "source_basis/module_pw/pw_basis_big.h" #include "source_basis/module_pw/pw_basis.h" diff --git a/source/module_io/write_proj_band_lcao.h b/source/module_io/write_proj_band_lcao.h index 1a1f77503a..480d184d5b 100644 --- a/source/module_io/write_proj_band_lcao.h +++ b/source/module_io/write_proj_band_lcao.h @@ -6,7 +6,7 @@ #include "source_cell/unitcell.h" #include "source_estate/elecstate.h" #include "source_psi/psi.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_basis/module_ao/parallel_orbitals.h" namespace ModuleIO diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h index 56cd6573a2..e6335ab69c 100644 --- a/source/module_lr/esolver_lrtd_lcao.h +++ b/source/module_lr/esolver_lrtd_lcao.h @@ -2,9 +2,9 @@ #include "source_esolver/esolver_fp.h" #include "module_parameter/input_parameter.h" #include "source_cell/unitcell.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_estate/elecstate.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_estate/elecstate_lcao.h" #include //future tensor diff --git a/source/module_lr/hamilt_casida.h b/source/module_lr/hamilt_casida.h index 90b8002678..75093bd580 100644 --- a/source/module_lr/hamilt_casida.h +++ b/source/module_lr/hamilt_casida.h @@ -1,6 +1,6 @@ #pragma once #include -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_estate/module_dm/density_matrix.h" #include "module_lr/operator_casida/operator_lr_diag.h" #include "module_lr/operator_casida/operator_lr_hxc.h" diff --git a/source/module_lr/hamilt_ulr.hpp b/source/module_lr/hamilt_ulr.hpp index 9145115d8d..e44fefe1b6 100644 --- a/source/module_lr/hamilt_ulr.hpp +++ b/source/module_lr/hamilt_ulr.hpp @@ -1,5 +1,5 @@ #pragma once -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_estate/module_dm/density_matrix.h" #include "module_lr/operator_casida/operator_lr_diag.h" #include "module_lr/operator_casida/operator_lr_hxc.h" diff --git a/source/module_lr/operator_casida/operator_lr_diag.h b/source/module_lr/operator_casida/operator_lr_diag.h index b5017eb08b..7b94446b3e 100644 --- a/source/module_lr/operator_casida/operator_lr_diag.h +++ b/source/module_lr/operator_casida/operator_lr_diag.h @@ -1,7 +1,7 @@ #pragma once #include "module_lr/utils/lr_util.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_hamilt_general/operator.h" +#include "source_hamilt/operator.h" #ifdef __MPI #include "source_base/parallel_common.h" #endif diff --git a/source/module_lr/operator_casida/operator_lr_exx.h b/source/module_lr/operator_casida/operator_lr_exx.h index 2790917174..ebf6a337d8 100644 --- a/source/module_lr/operator_casida/operator_lr_exx.h +++ b/source/module_lr/operator_casida/operator_lr_exx.h @@ -1,6 +1,6 @@ #ifdef __EXX #pragma once -#include "module_hamilt_general/operator.h" +#include "source_hamilt/operator.h" #include "source_estate/module_dm/density_matrix.h" #include "module_ri/Exx_LRI.h" #include "module_lr/utils/lr_util.h" diff --git a/source/module_lr/operator_casida/operator_lr_hxc.h b/source/module_lr/operator_casida/operator_lr_hxc.h index e75a266608..c7e56c7ced 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.h +++ b/source/module_lr/operator_casida/operator_lr_hxc.h @@ -1,6 +1,6 @@ #pragma once #include "source_cell/klist.h" -#include "module_hamilt_general/operator.h" +#include "source_hamilt/operator.h" #include "module_lr/utils/gint_template.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" #include "source_estate/module_dm/density_matrix.h" diff --git a/source/module_lr/potentials/pot_hxc_lrtd.cpp b/source/module_lr/potentials/pot_hxc_lrtd.cpp index d3105c628a..bcb197485a 100644 --- a/source/module_lr/potentials/pot_hxc_lrtd.cpp +++ b/source/module_lr/potentials/pot_hxc_lrtd.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include #include "module_lr/utils/lr_util.h" #include "module_lr/utils/lr_util_xc.hpp" diff --git a/source/module_lr/potentials/xc_kernel.cpp b/source/module_lr/potentials/xc_kernel.cpp index e5dfcef3fb..8e14c6490a 100644 --- a/source/module_lr/potentials/xc_kernel.cpp +++ b/source/module_lr/potentials/xc_kernel.cpp @@ -1,5 +1,5 @@ #include "xc_kernel.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" #include "module_lr/utils/lr_util.h" @@ -9,7 +9,7 @@ #include "module_io/cube_io.h" #ifdef USE_LIBXC #include -#include "module_hamilt_general/module_xc/xc_functional_libxc.h" +#include "source_hamilt/module_xc/xc_functional_libxc.h" #endif #ifdef _OPENMP #include diff --git a/source/module_lr/ri_benchmark/operator_ri_hartree.h b/source/module_lr/ri_benchmark/operator_ri_hartree.h index fbeb8e60f5..f7dee4ce41 100644 --- a/source/module_lr/ri_benchmark/operator_ri_hartree.h +++ b/source/module_lr/ri_benchmark/operator_ri_hartree.h @@ -1,5 +1,5 @@ #pragma once -#include "module_hamilt_general/operator.h" +#include "source_hamilt/operator.h" #include "module_lr/ri_benchmark/ri_benchmark.h" #include "module_lr/utils/lr_util_print.h" namespace RI_Benchmark diff --git a/source/module_lr/utils/lr_util.hpp b/source/module_lr/utils/lr_util.hpp index 27d62784af..0ef1280c99 100644 --- a/source/module_lr/utils/lr_util.hpp +++ b/source/module_lr/utils/lr_util.hpp @@ -4,7 +4,7 @@ #include #include "source_cell/unitcell.h" #include "source_base/constants.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" namespace LR_Util { /// =================PHYSICS==================== diff --git a/source/module_rdmft/rdmft_tools.cpp b/source/module_rdmft/rdmft_tools.cpp index 70cd78e8a9..bd45a49631 100644 --- a/source/module_rdmft/rdmft_tools.cpp +++ b/source/module_rdmft/rdmft_tools.cpp @@ -7,7 +7,7 @@ // used by class Veff_rdmft #include "source_base/tool_title.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_estate/module_pot/pot_local.h" #include "source_estate/module_pot/pot_xc.h" diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index b4ad2453a7..3e3ecd70fc 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -7,7 +7,7 @@ #define EXX_LRI_H #include "LRI_CV.h" -#include "module_hamilt_general/module_xc/exx_info.h" +#include "source_hamilt/module_xc/exx_info.h" #include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_base/matrix.h" #include diff --git a/source/module_ri/RI_Util.h b/source/module_ri/RI_Util.h index f90c194844..5ad9633350 100644 --- a/source/module_ri/RI_Util.h +++ b/source/module_ri/RI_Util.h @@ -6,7 +6,7 @@ #ifndef RI_UTIL_H #define RI_UTIL_H -#include "module_hamilt_general/module_xc/exx_info.h" +#include "source_hamilt/module_xc/exx_info.h" #include #include diff --git a/source/module_ri/exx_lip.h b/source/module_ri/exx_lip.h index 4ad9c48de4..ad30cc2284 100644 --- a/source/module_ri/exx_lip.h +++ b/source/module_ri/exx_lip.h @@ -5,7 +5,7 @@ #ifndef EXX_LIP_H #define EXX_LIP_H -#include "module_hamilt_general/module_xc/exx_info.h" +#include "source_hamilt/module_xc/exx_info.h" #include "source_base/macros.h" #include "source_base/matrix.h" diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index 2bc2ead2e9..68b7d1e453 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -4,8 +4,8 @@ #include "source_estate/cal_ux.h" #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/read_pseudo.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_vdw/vdw.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_io/cif_io.h" #include "module_io/cube_io.h" diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index eb8cd0b40d..f317d925cd 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -20,7 +20,7 @@ #include "source_estate/module_charge/charge_extra.h" //! solvation model -#include "module_hamilt_general/module_surchem/surchem.h" +#include "source_hamilt/module_surchem/surchem.h" //! local pseudopotential #include "source_pw/hamilt_pwdft/VL_in_pw.h" diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index f8060c07a2..81397e2565 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -11,7 +11,7 @@ #include "source_cell/cal_atoms_info.h" #include "source_estate/elecstate_print.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "source_hsolver/hsolver.h" #include "module_io/cube_io.h" diff --git a/source/source_esolver/esolver_ks.h b/source/source_esolver/esolver_ks.h index 73c23e8d13..ef26d986c6 100644 --- a/source/source_esolver/esolver_ks.h +++ b/source/source_esolver/esolver_ks.h @@ -15,7 +15,7 @@ // for electronic wave functions #include "source_psi/psi.h" // for Hamiltonian -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 6518de83c6..1bcec24b20 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -9,7 +9,7 @@ //--------------temporary---------------------------- #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/occupy.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" //-----force------------------- diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index 59f5fdb682..9294656e38 100644 --- a/source/source_esolver/esolver_ks_pw.cpp +++ b/source/source_esolver/esolver_ks_pw.cpp @@ -9,8 +9,8 @@ #include "source_estate/elecstate_pw_sdft.h" #include "source_estate/elecstate_tools.h" #include "source_estate/module_charge/symmetry_rho.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_vdw/vdw.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "source_pw/hamilt_pwdft/elecond.h" diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index 368d7ab0c8..afc1ced462 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -7,7 +7,7 @@ //-----------temporary------------------------- #include "source_base/global_function.h" #include "source_estate/module_charge/symmetry_rho.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" #include "source_estate/cal_ux.h" diff --git a/source/source_esolver/pw_others.cpp b/source/source_esolver/pw_others.cpp index b56efddd28..db0caa92d4 100644 --- a/source/source_esolver/pw_others.cpp +++ b/source/source_esolver/pw_others.cpp @@ -10,7 +10,7 @@ //--------------temporary---------------------------- #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/occupy.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_io/print_info.h" //-----force------------------- @@ -21,7 +21,7 @@ #include "source_base/memory.h" #include "source_base/module_device/device.h" #include "source_estate/elecstate_pw.h" -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_vdw/vdw.h" #include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "source_hsolver/diago_iter_assist.h" #include "source_hsolver/hsolver_pw.h" diff --git a/source/source_estate/elecstate_energy.cpp b/source/source_estate/elecstate_energy.cpp index cfa3d97332..c8e1ee4ca0 100644 --- a/source/source_estate/elecstate_energy.cpp +++ b/source/source_estate/elecstate_energy.cpp @@ -1,7 +1,7 @@ #include "elecstate.h" #include "source_base/global_variable.h" #include "source_base/parallel_reduce.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include diff --git a/source/source_estate/elecstate_lcao.cpp b/source/source_estate/elecstate_lcao.cpp index d1521546a0..f18e87ac51 100644 --- a/source/source_estate/elecstate_lcao.cpp +++ b/source/source_estate/elecstate_lcao.cpp @@ -3,7 +3,7 @@ #include "cal_dm.h" #include "source_base/timer.h" #include "source_estate/module_dm/cal_dm_psi.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" #include "source_pw/hamilt_pwdft/global.h" diff --git a/source/source_estate/elecstate_print.cpp b/source/source_estate/elecstate_print.cpp index 63b866250e..bc90c4c884 100644 --- a/source/source_estate/elecstate_print.cpp +++ b/source/source_estate/elecstate_print.cpp @@ -5,7 +5,7 @@ #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_parameter/parameter.h" #include "occupy.h" diff --git a/source/source_estate/elecstate_pw.cpp b/source/source_estate/elecstate_pw.cpp index 86f0945e51..8df26ded24 100644 --- a/source/source_estate/elecstate_pw.cpp +++ b/source/source_estate/elecstate_pw.cpp @@ -6,7 +6,7 @@ #include "source_base/module_device/device.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" namespace elecstate { diff --git a/source/source_estate/elecstate_pw_sdft.cpp b/source/source_estate/elecstate_pw_sdft.cpp index 101428d2b8..5fcab892f9 100644 --- a/source/source_estate/elecstate_pw_sdft.cpp +++ b/source/source_estate/elecstate_pw_sdft.cpp @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" namespace elecstate { diff --git a/source/source_estate/module_charge/charge.cpp b/source/source_estate/module_charge/charge.cpp index ba1379403d..8696cf951a 100644 --- a/source/source_estate/module_charge/charge.cpp +++ b/source/source_estate/module_charge/charge.cpp @@ -28,7 +28,7 @@ #include "source_base/tool_threading.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include diff --git a/source/source_estate/module_charge/charge_mpi.cpp b/source/source_estate/module_charge/charge_mpi.cpp index bc8f8cd2df..ffc93dcf0c 100644 --- a/source/source_estate/module_charge/charge_mpi.cpp +++ b/source/source_estate/module_charge/charge_mpi.cpp @@ -3,7 +3,7 @@ #include "source_base/global_variable.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #ifdef __MPI void Charge::init_chgmpi() diff --git a/source/source_estate/module_charge/symmetry_rho.cpp b/source/source_estate/module_charge/symmetry_rho.cpp index ae5d942976..f6bc1272f9 100644 --- a/source/source_estate/module_charge/symmetry_rho.cpp +++ b/source/source_estate/module_charge/symmetry_rho.cpp @@ -1,6 +1,6 @@ #include "symmetry_rho.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" Symmetry_rho::Symmetry_rho() { diff --git a/source/source_estate/module_charge/symmetry_rhog.cpp b/source/source_estate/module_charge/symmetry_rhog.cpp index 44f655fbc9..6e498c9b31 100644 --- a/source/source_estate/module_charge/symmetry_rhog.cpp +++ b/source/source_estate/module_charge/symmetry_rhog.cpp @@ -1,7 +1,7 @@ #include "symmetry_rho.h" #include "source_pw/hamilt_pwdft/global.h" #include "source_base/parallel_global.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" void Symmetry_rho::psymmg(std::complex* rhog_part, const ModulePW::PW_Basis *rho_basis, ModuleSymmetry::Symmetry &symm) const diff --git a/source/source_estate/module_dm/cal_edm_tddft.h b/source/source_estate/module_dm/cal_edm_tddft.h index d509acab2a..49de0550b5 100644 --- a/source/source_estate/module_dm/cal_edm_tddft.h +++ b/source/source_estate/module_dm/cal_edm_tddft.h @@ -4,7 +4,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/klist.h" #include "source_estate/elecstate_lcao.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" namespace elecstate { diff --git a/source/source_estate/module_pot/efield.h b/source/source_estate/module_pot/efield.h index b6087a988d..48edd09f69 100644 --- a/source/source_estate/module_pot/efield.h +++ b/source/source_estate/module_pot/efield.h @@ -3,7 +3,7 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_cell/unitcell.h" -#include "module_hamilt_general/module_surchem/surchem.h" +#include "source_hamilt/module_surchem/surchem.h" #include "module_parameter/parameter.h" namespace elecstate diff --git a/source/source_estate/module_pot/pot_surchem.hpp b/source/source_estate/module_pot/pot_surchem.hpp index d548fe3865..3ccb4960dc 100644 --- a/source/source_estate/module_pot/pot_surchem.hpp +++ b/source/source_estate/module_pot/pot_surchem.hpp @@ -1,7 +1,7 @@ #ifndef POTSURCHEM_H #define POTSURCHEM_H -#include "module_hamilt_general/module_surchem/surchem.h" +#include "source_hamilt/module_surchem/surchem.h" #include "pot_base.h" namespace elecstate diff --git a/source/source_estate/module_pot/pot_xc.cpp b/source/source_estate/module_pot/pot_xc.cpp index f41a7a1220..7907d0d300 100644 --- a/source/source_estate/module_pot/pot_xc.cpp +++ b/source/source_estate/module_pot/pot_xc.cpp @@ -4,7 +4,7 @@ #include "source_pw/hamilt_pwdft/global.h" #ifdef USE_LIBXC -#include "module_hamilt_general/module_xc/xc_functional_libxc.h" +#include "source_hamilt/module_xc/xc_functional_libxc.h" #endif namespace elecstate diff --git a/source/source_estate/module_pot/pot_xc.h b/source/source_estate/module_pot/pot_xc.h index 976dcfa58d..bf1cf837d8 100644 --- a/source/source_estate/module_pot/pot_xc.h +++ b/source/source_estate/module_pot/pot_xc.h @@ -1,7 +1,7 @@ #ifndef POTXC_H #define POTXC_H -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "pot_base.h" namespace elecstate diff --git a/source/source_estate/module_pot/potential_new.cpp b/source/source_estate/module_pot/potential_new.cpp index d4aff155a6..ddde29e73f 100644 --- a/source/source_estate/module_pot/potential_new.cpp +++ b/source/source_estate/module_pot/potential_new.cpp @@ -6,7 +6,7 @@ #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_base/tool_title.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include diff --git a/source/source_estate/module_pot/potential_new.h b/source/source_estate/module_pot/potential_new.h index 72a04bc416..138c2ef900 100644 --- a/source/source_estate/module_pot/potential_new.h +++ b/source/source_estate/module_pot/potential_new.h @@ -2,7 +2,7 @@ #define POTENTIALNEW_H #include "source_base/complexmatrix.h" -#include "module_hamilt_general/module_surchem/surchem.h" +#include "source_hamilt/module_surchem/surchem.h" #include "source_pw/hamilt_pwdft/VNL_in_pw.h" #include "source_pw/hamilt_pwdft/structure_factor.h" #include "pot_base.h" diff --git a/source/source_estate/test/charge_mixing_test.cpp b/source/source_estate/test/charge_mixing_test.cpp index 3cae2a20d9..143d6445e3 100644 --- a/source/source_estate/test/charge_mixing_test.cpp +++ b/source/source_estate/test/charge_mixing_test.cpp @@ -4,7 +4,7 @@ #include "../module_charge/charge_mixing.h" #include "source_base/module_mixing/broyden_mixing.h" #include "source_basis/module_pw/pw_basis.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #ifdef _OPENMP diff --git a/source/source_estate/test/charge_test.cpp b/source/source_estate/test/charge_test.cpp index 0a7cc7663b..99cdcb5e38 100644 --- a/source/source_estate/test/charge_test.cpp +++ b/source/source_estate/test/charge_test.cpp @@ -5,7 +5,7 @@ #define protected public #include "source_cell/unitcell.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "prepare_unitcell.h" // mock functions for UnitCell diff --git a/source/source_estate/test/elecstate_energy_test.cpp b/source/source_estate/test/elecstate_energy_test.cpp index 6efa417f22..789e3891f8 100644 --- a/source/source_estate/test/elecstate_energy_test.cpp +++ b/source/source_estate/test/elecstate_energy_test.cpp @@ -3,7 +3,7 @@ #include "gtest/gtest.h" #define private public #include "source_estate/elecstate.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include diff --git a/source/source_estate/test/elecstate_print_test.cpp b/source/source_estate/test/elecstate_print_test.cpp index b3719bc8ff..eb2d359a70 100644 --- a/source/source_estate/test/elecstate_print_test.cpp +++ b/source/source_estate/test/elecstate_print_test.cpp @@ -8,7 +8,7 @@ #include "source_estate/module_charge/charge.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "source_estate/elecstate_print.h" #undef private diff --git a/source/source_estate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp index a226653a2f..3360b95e9b 100644 --- a/source/source_estate/test/elecstate_pw_test.cpp +++ b/source/source_estate/test/elecstate_pw_test.cpp @@ -5,7 +5,7 @@ #define private public #define protected public #include "source_estate/elecstate_pw.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "source_pw/hamilt_pwdft/VL_in_pw.h" #include "module_parameter/parameter.h" // mock functions for testing diff --git a/source/source_estate/test/potential_new_test.cpp b/source/source_estate/test/potential_new_test.cpp index 592c806f04..2425691634 100644 --- a/source/source_estate/test/potential_new_test.cpp +++ b/source/source_estate/test/potential_new_test.cpp @@ -3,7 +3,7 @@ #define private public #include "source_estate/module_pot/potential_new.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" // mock functions Structure_Factor::Structure_Factor() diff --git a/source/source_estate/test_mpi/charge_mpi_test.cpp b/source/source_estate/test_mpi/charge_mpi_test.cpp index dd0208bf96..65bff824e6 100644 --- a/source/source_estate/test_mpi/charge_mpi_test.cpp +++ b/source/source_estate/test_mpi/charge_mpi_test.cpp @@ -4,7 +4,7 @@ #include "source_base/matrix3.h" #include "source_base/parallel_global.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" bool XC_Functional::ked_flag = false; diff --git a/source/module_hamilt_general/CMakeLists.txt b/source/source_hamilt/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/CMakeLists.txt rename to source/source_hamilt/CMakeLists.txt diff --git a/source/module_hamilt_general/hamilt.h b/source/source_hamilt/hamilt.h similarity index 100% rename from source/module_hamilt_general/hamilt.h rename to source/source_hamilt/hamilt.h diff --git a/source/module_hamilt_general/matrixblock.h b/source/source_hamilt/matrixblock.h similarity index 100% rename from source/module_hamilt_general/matrixblock.h rename to source/source_hamilt/matrixblock.h diff --git a/source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp b/source/source_hamilt/module_ewald/H_Ewald_pw.cpp similarity index 100% rename from source/module_hamilt_general/module_ewald/H_Ewald_pw.cpp rename to source/source_hamilt/module_ewald/H_Ewald_pw.cpp diff --git a/source/module_hamilt_general/module_ewald/H_Ewald_pw.h b/source/source_hamilt/module_ewald/H_Ewald_pw.h similarity index 100% rename from source/module_hamilt_general/module_ewald/H_Ewald_pw.h rename to source/source_hamilt/module_ewald/H_Ewald_pw.h diff --git a/source/module_hamilt_general/module_ewald/dnrm2.cpp b/source/source_hamilt/module_ewald/dnrm2.cpp similarity index 100% rename from source/module_hamilt_general/module_ewald/dnrm2.cpp rename to source/source_hamilt/module_ewald/dnrm2.cpp diff --git a/source/module_hamilt_general/module_ewald/dnrm2.h b/source/source_hamilt/module_ewald/dnrm2.h similarity index 100% rename from source/module_hamilt_general/module_ewald/dnrm2.h rename to source/source_hamilt/module_ewald/dnrm2.h diff --git a/source/module_hamilt_general/module_surchem/CMakeLists.txt b/source/source_hamilt/module_surchem/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/module_surchem/CMakeLists.txt rename to source/source_hamilt/module_surchem/CMakeLists.txt diff --git a/source/module_hamilt_general/module_surchem/H_correction_pw.cpp b/source/source_hamilt/module_surchem/H_correction_pw.cpp similarity index 96% rename from source/module_hamilt_general/module_surchem/H_correction_pw.cpp rename to source/source_hamilt/module_surchem/H_correction_pw.cpp index 63d3d80a09..0dff500493 100644 --- a/source/module_hamilt_general/module_surchem/H_correction_pw.cpp +++ b/source/source_hamilt/module_surchem/H_correction_pw.cpp @@ -3,7 +3,7 @@ #include "source_base/constants.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "surchem.h" ModuleBase::matrix surchem::v_correction(const UnitCell& cell, diff --git a/source/module_hamilt_general/module_surchem/cal_epsilon.cpp b/source/source_hamilt/module_surchem/cal_epsilon.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/cal_epsilon.cpp rename to source/source_hamilt/module_surchem/cal_epsilon.cpp diff --git a/source/module_hamilt_general/module_surchem/cal_pseudo.cpp b/source/source_hamilt/module_surchem/cal_pseudo.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/cal_pseudo.cpp rename to source/source_hamilt/module_surchem/cal_pseudo.cpp diff --git a/source/module_hamilt_general/module_surchem/cal_totn.cpp b/source/source_hamilt/module_surchem/cal_totn.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/cal_totn.cpp rename to source/source_hamilt/module_surchem/cal_totn.cpp diff --git a/source/module_hamilt_general/module_surchem/cal_vcav.cpp b/source/source_hamilt/module_surchem/cal_vcav.cpp similarity index 99% rename from source/module_hamilt_general/module_surchem/cal_vcav.cpp rename to source/source_hamilt/module_surchem/cal_vcav.cpp index d80145931d..10e8f27386 100644 --- a/source/module_hamilt_general/module_surchem/cal_vcav.cpp +++ b/source/source_hamilt/module_surchem/cal_vcav.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "surchem.h" diff --git a/source/module_hamilt_general/module_surchem/cal_vel.cpp b/source/source_hamilt/module_surchem/cal_vel.cpp similarity index 98% rename from source/module_hamilt_general/module_surchem/cal_vel.cpp rename to source/source_hamilt/module_surchem/cal_vel.cpp index 23fadef7a9..32c4b69da2 100644 --- a/source/module_hamilt_general/module_surchem/cal_vel.cpp +++ b/source/source_hamilt/module_surchem/cal_vel.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "surchem.h" diff --git a/source/module_hamilt_general/module_surchem/minimize_cg.cpp b/source/source_hamilt/module_surchem/minimize_cg.cpp similarity index 99% rename from source/module_hamilt_general/module_surchem/minimize_cg.cpp rename to source/source_hamilt/module_surchem/minimize_cg.cpp index 35a7cc6a32..a522b79eb2 100644 --- a/source/module_hamilt_general/module_surchem/minimize_cg.cpp +++ b/source/source_hamilt/module_surchem/minimize_cg.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "surchem.h" void surchem::minimize_cg(const UnitCell& ucell, diff --git a/source/module_hamilt_general/module_surchem/sol_force.cpp b/source/source_hamilt/module_surchem/sol_force.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/sol_force.cpp rename to source/source_hamilt/module_surchem/sol_force.cpp diff --git a/source/module_hamilt_general/module_surchem/surchem.cpp b/source/source_hamilt/module_surchem/surchem.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/surchem.cpp rename to source/source_hamilt/module_surchem/surchem.cpp diff --git a/source/module_hamilt_general/module_surchem/surchem.h b/source/source_hamilt/module_surchem/surchem.h similarity index 100% rename from source/module_hamilt_general/module_surchem/surchem.h rename to source/source_hamilt/module_surchem/surchem.h diff --git a/source/module_hamilt_general/module_surchem/test/CMakeLists.txt b/source/source_hamilt/module_surchem/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/module_surchem/test/CMakeLists.txt rename to source/source_hamilt/module_surchem/test/CMakeLists.txt diff --git a/source/module_hamilt_general/module_surchem/test/cal_epsilon_test.cpp b/source/source_hamilt/module_surchem/test/cal_epsilon_test.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/test/cal_epsilon_test.cpp rename to source/source_hamilt/module_surchem/test/cal_epsilon_test.cpp diff --git a/source/module_hamilt_general/module_surchem/test/cal_pseudo_test.cpp b/source/source_hamilt/module_surchem/test/cal_pseudo_test.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/test/cal_pseudo_test.cpp rename to source/source_hamilt/module_surchem/test/cal_pseudo_test.cpp diff --git a/source/module_hamilt_general/module_surchem/test/cal_totn_test.cpp b/source/source_hamilt/module_surchem/test/cal_totn_test.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/test/cal_totn_test.cpp rename to source/source_hamilt/module_surchem/test/cal_totn_test.cpp diff --git a/source/module_hamilt_general/module_surchem/test/cal_vcav_test.cpp b/source/source_hamilt/module_surchem/test/cal_vcav_test.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/test/cal_vcav_test.cpp rename to source/source_hamilt/module_surchem/test/cal_vcav_test.cpp diff --git a/source/module_hamilt_general/module_surchem/test/cal_vel_test.cpp b/source/source_hamilt/module_surchem/test/cal_vel_test.cpp similarity index 100% rename from source/module_hamilt_general/module_surchem/test/cal_vel_test.cpp rename to source/source_hamilt/module_surchem/test/cal_vel_test.cpp diff --git a/source/module_hamilt_general/module_surchem/test/setcell.h b/source/source_hamilt/module_surchem/test/setcell.h similarity index 100% rename from source/module_hamilt_general/module_surchem/test/setcell.h rename to source/source_hamilt/module_surchem/test/setcell.h diff --git a/source/module_hamilt_general/module_surchem/test/support/PS_TOTN_real.in b/source/source_hamilt/module_surchem/test/support/PS_TOTN_real.in similarity index 100% rename from source/module_hamilt_general/module_surchem/test/support/PS_TOTN_real.in rename to source/source_hamilt/module_surchem/test/support/PS_TOTN_real.in diff --git a/source/module_hamilt_general/module_vdw/CMakeLists.txt b/source/source_hamilt/module_vdw/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/module_vdw/CMakeLists.txt rename to source/source_hamilt/module_vdw/CMakeLists.txt diff --git a/source/module_hamilt_general/module_vdw/test/CMakeLists.txt b/source/source_hamilt/module_vdw/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/module_vdw/test/CMakeLists.txt rename to source/source_hamilt/module_vdw/test/CMakeLists.txt diff --git a/source/module_hamilt_general/module_vdw/test/c6.txt b/source/source_hamilt/module_vdw/test/c6.txt similarity index 100% rename from source/module_hamilt_general/module_vdw/test/c6.txt rename to source/source_hamilt/module_vdw/test/c6.txt diff --git a/source/module_hamilt_general/module_vdw/test/r0.txt b/source/source_hamilt/module_vdw/test/r0.txt similarity index 100% rename from source/module_hamilt_general/module_vdw/test/r0.txt rename to source/source_hamilt/module_vdw/test/r0.txt diff --git a/source/module_hamilt_general/module_vdw/test/vdw_test.cpp b/source/source_hamilt/module_vdw/test/vdw_test.cpp similarity index 98% rename from source/module_hamilt_general/module_vdw/test/vdw_test.cpp rename to source/source_hamilt/module_vdw/test/vdw_test.cpp index 7847006981..06bfa00571 100644 --- a/source/module_hamilt_general/module_vdw/test/vdw_test.cpp +++ b/source/source_hamilt/module_vdw/test/vdw_test.cpp @@ -6,11 +6,11 @@ #include"gmock/gmock.h" #include "mpi.h" #define private public -#include "module_hamilt_general/module_vdw/vdwd2_parameters.h" -#include "module_hamilt_general/module_vdw/vdwd3_parameters.h" -#include "module_hamilt_general/module_vdw/vdwd2.h" -#include "module_hamilt_general/module_vdw/vdwd3.h" -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_vdw/vdwd2_parameters.h" +#include "source_hamilt/module_vdw/vdwd3_parameters.h" +#include "source_hamilt/module_vdw/vdwd2.h" +#include "source_hamilt/module_vdw/vdwd3.h" +#include "source_hamilt/module_vdw/vdw.h" #undef private /************************************************ diff --git a/source/module_hamilt_general/module_vdw/vdw.cpp b/source/source_hamilt/module_vdw/vdw.cpp similarity index 100% rename from source/module_hamilt_general/module_vdw/vdw.cpp rename to source/source_hamilt/module_vdw/vdw.cpp diff --git a/source/module_hamilt_general/module_vdw/vdw.h b/source/source_hamilt/module_vdw/vdw.h similarity index 100% rename from source/module_hamilt_general/module_vdw/vdw.h rename to source/source_hamilt/module_vdw/vdw.h diff --git a/source/module_hamilt_general/module_vdw/vdw_parameters.h b/source/source_hamilt/module_vdw/vdw_parameters.h similarity index 100% rename from source/module_hamilt_general/module_vdw/vdw_parameters.h rename to source/source_hamilt/module_vdw/vdw_parameters.h diff --git a/source/module_hamilt_general/module_vdw/vdwd2.cpp b/source/source_hamilt/module_vdw/vdwd2.cpp similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd2.cpp rename to source/source_hamilt/module_vdw/vdwd2.cpp diff --git a/source/module_hamilt_general/module_vdw/vdwd2.h b/source/source_hamilt/module_vdw/vdwd2.h similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd2.h rename to source/source_hamilt/module_vdw/vdwd2.h diff --git a/source/module_hamilt_general/module_vdw/vdwd2_parameters.cpp b/source/source_hamilt/module_vdw/vdwd2_parameters.cpp similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd2_parameters.cpp rename to source/source_hamilt/module_vdw/vdwd2_parameters.cpp diff --git a/source/module_hamilt_general/module_vdw/vdwd2_parameters.h b/source/source_hamilt/module_vdw/vdwd2_parameters.h similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd2_parameters.h rename to source/source_hamilt/module_vdw/vdwd2_parameters.h diff --git a/source/module_hamilt_general/module_vdw/vdwd3.cpp b/source/source_hamilt/module_vdw/vdwd3.cpp similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd3.cpp rename to source/source_hamilt/module_vdw/vdwd3.cpp diff --git a/source/module_hamilt_general/module_vdw/vdwd3.h b/source/source_hamilt/module_vdw/vdwd3.h similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd3.h rename to source/source_hamilt/module_vdw/vdwd3.h diff --git a/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcname.cpp b/source/source_hamilt/module_vdw/vdwd3_autoset_xcname.cpp similarity index 99% rename from source/module_hamilt_general/module_vdw/vdwd3_autoset_xcname.cpp rename to source/source_hamilt/module_vdw/vdwd3_autoset_xcname.cpp index 1068aeebab..829d2c604a 100644 --- a/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcname.cpp +++ b/source/source_hamilt/module_vdw/vdwd3_autoset_xcname.cpp @@ -48,7 +48,7 @@ #include #include #include "source_base/tool_quit.h" -#include "module_hamilt_general/module_vdw/vdwd3_parameters.h" +#include "source_hamilt/module_vdw/vdwd3_parameters.h" const std::map xcname_libxc_xc_ = { {"XC_LDA_XC_TETER93", "teter93"}, diff --git a/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp b/source/source_hamilt/module_vdw/vdwd3_autoset_xcparam.cpp similarity index 99% rename from source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp rename to source/source_hamilt/module_vdw/vdwd3_autoset_xcparam.cpp index a1ea354658..8e520c6a41 100644 --- a/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp +++ b/source/source_hamilt/module_vdw/vdwd3_autoset_xcparam.cpp @@ -66,7 +66,7 @@ #include #include "source_base/formatter.h" #include "source_base/tool_quit.h" -#include "module_hamilt_general/module_vdw/vdwd3_parameters.h" +#include "source_hamilt/module_vdw/vdwd3_parameters.h" // DFT-D3(BJ) const std::pair> bj_data[] = { @@ -556,7 +556,7 @@ def complete(vdw_method, value): out[equilk] = out[k] # equivalent? # according to - # abacus-develop/source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp + # abacus-develop/source/source_hamilt/module_vdw/vdwd3_parameters.cpp # https://abacus.deepmodeling.com/en/latest/advanced/input_files/input-main.html return out diff --git a/source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp b/source/source_hamilt/module_vdw/vdwd3_parameters.cpp similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp rename to source/source_hamilt/module_vdw/vdwd3_parameters.cpp diff --git a/source/module_hamilt_general/module_vdw/vdwd3_parameters.h b/source/source_hamilt/module_vdw/vdwd3_parameters.h similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd3_parameters.h rename to source/source_hamilt/module_vdw/vdwd3_parameters.h diff --git a/source/module_hamilt_general/module_vdw/vdwd3_parameters_tab.cpp b/source/source_hamilt/module_vdw/vdwd3_parameters_tab.cpp similarity index 100% rename from source/module_hamilt_general/module_vdw/vdwd3_parameters_tab.cpp rename to source/source_hamilt/module_vdw/vdwd3_parameters_tab.cpp diff --git a/source/module_hamilt_general/module_xc/CMakeLists.txt b/source/source_hamilt/module_xc/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/module_xc/CMakeLists.txt rename to source/source_hamilt/module_xc/CMakeLists.txt diff --git a/source/module_hamilt_general/module_xc/exx_info.h b/source/source_hamilt/module_xc/exx_info.h similarity index 100% rename from source/module_hamilt_general/module_xc/exx_info.h rename to source/source_hamilt/module_xc/exx_info.h diff --git a/source/module_hamilt_general/module_xc/kernels/cuda/xc_functional_op.cu b/source/source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu similarity index 97% rename from source/module_hamilt_general/module_xc/kernels/cuda/xc_functional_op.cu rename to source/source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu index 50ceb430b0..8d5c0683cc 100644 --- a/source/module_hamilt_general/module_xc/kernels/cuda/xc_functional_op.cu +++ b/source/source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu @@ -1,4 +1,4 @@ -#include +#include #include "source_base/module_device/types.h" #include #include diff --git a/source/module_hamilt_general/module_xc/kernels/rocm/xc_functional_op.hip.cu b/source/source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu similarity index 97% rename from source/module_hamilt_general/module_xc/kernels/rocm/xc_functional_op.hip.cu rename to source/source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu index fb381e8a48..0e73927662 100644 --- a/source/module_hamilt_general/module_xc/kernels/rocm/xc_functional_op.hip.cu +++ b/source/source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu @@ -1,4 +1,4 @@ -#include +#include #include "source_base/module_device/types.h" #include diff --git a/source/module_hamilt_general/module_xc/kernels/test/CMakeLists.txt b/source/source_hamilt/module_xc/kernels/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/module_xc/kernels/test/CMakeLists.txt rename to source/source_hamilt/module_xc/kernels/test/CMakeLists.txt diff --git a/source/module_hamilt_general/module_xc/kernels/test/xc_functional_op_test.cpp b/source/source_hamilt/module_xc/kernels/test/xc_functional_op_test.cpp similarity index 97% rename from source/module_hamilt_general/module_xc/kernels/test/xc_functional_op_test.cpp rename to source/source_hamilt/module_xc/kernels/test/xc_functional_op_test.cpp index 2861e0601a..f679fe812e 100644 --- a/source/module_hamilt_general/module_xc/kernels/test/xc_functional_op_test.cpp +++ b/source/source_hamilt/module_xc/kernels/test/xc_functional_op_test.cpp @@ -1,4 +1,4 @@ -#include +#include #include #include diff --git a/source/module_hamilt_general/module_xc/kernels/xc_functional_op.cpp b/source/source_hamilt/module_xc/kernels/xc_functional_op.cpp similarity index 94% rename from source/module_hamilt_general/module_xc/kernels/xc_functional_op.cpp rename to source/source_hamilt/module_xc/kernels/xc_functional_op.cpp index 6fbc8075fc..6095f45109 100644 --- a/source/module_hamilt_general/module_xc/kernels/xc_functional_op.cpp +++ b/source/source_hamilt/module_xc/kernels/xc_functional_op.cpp @@ -1,4 +1,4 @@ -#include +#include namespace hamilt { diff --git a/source/module_hamilt_general/module_xc/kernels/xc_functional_op.h b/source/source_hamilt/module_xc/kernels/xc_functional_op.h similarity index 79% rename from source/module_hamilt_general/module_xc/kernels/xc_functional_op.h rename to source/source_hamilt/module_xc/kernels/xc_functional_op.h index 20eb690160..1cdb65f087 100644 --- a/source/module_hamilt_general/module_xc/kernels/xc_functional_op.h +++ b/source/source_hamilt/module_xc/kernels/xc_functional_op.h @@ -1,5 +1,5 @@ -#ifndef MODULE_HAMILT_GENERAL_MODULE_XC_KERNELS_H_ -#define MODULE_HAMILT_GENERAL_MODULE_XC_KERNELS_H_ +#ifndef source_hamilt_MODULE_XC_KERNELS_H_ +#define source_hamilt_MODULE_XC_KERNELS_H_ #include #include @@ -29,4 +29,4 @@ struct xc_functional_grad_wfc_op { }; } // namespace hamilt -#endif // MODULE_HAMILT_GENERAL_MODULE_XC_KERNELS_H_ \ No newline at end of file +#endif // source_hamilt_MODULE_XC_KERNELS_H_ \ No newline at end of file diff --git a/source/module_hamilt_general/module_xc/test/CMakeLists.txt b/source/source_hamilt/module_xc/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/module_xc/test/CMakeLists.txt rename to source/source_hamilt/module_xc/test/CMakeLists.txt diff --git a/source/module_hamilt_general/module_xc/test/test_xc.cpp b/source/source_hamilt/module_xc/test/test_xc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/test/test_xc.cpp rename to source/source_hamilt/module_xc/test/test_xc.cpp diff --git a/source/module_hamilt_general/module_xc/test/test_xc1.cpp b/source/source_hamilt/module_xc/test/test_xc1.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/test/test_xc1.cpp rename to source/source_hamilt/module_xc/test/test_xc1.cpp diff --git a/source/module_hamilt_general/module_xc/test/test_xc2.cpp b/source/source_hamilt/module_xc/test/test_xc2.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/test/test_xc2.cpp rename to source/source_hamilt/module_xc/test/test_xc2.cpp diff --git a/source/module_hamilt_general/module_xc/test/test_xc3.cpp b/source/source_hamilt/module_xc/test/test_xc3.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/test/test_xc3.cpp rename to source/source_hamilt/module_xc/test/test_xc3.cpp diff --git a/source/module_hamilt_general/module_xc/test/test_xc4.cpp b/source/source_hamilt/module_xc/test/test_xc4.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/test/test_xc4.cpp rename to source/source_hamilt/module_xc/test/test_xc4.cpp diff --git a/source/module_hamilt_general/module_xc/test/test_xc5.cpp b/source/source_hamilt/module_xc/test/test_xc5.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/test/test_xc5.cpp rename to source/source_hamilt/module_xc/test/test_xc5.cpp diff --git a/source/module_hamilt_general/module_xc/test/xc3_mock.h b/source/source_hamilt/module_xc/test/xc3_mock.h similarity index 100% rename from source/module_hamilt_general/module_xc/test/xc3_mock.h rename to source/source_hamilt/module_xc/test/xc3_mock.h diff --git a/source/module_hamilt_general/module_xc/test/xctest.h b/source/source_hamilt/module_xc/test/xctest.h similarity index 100% rename from source/module_hamilt_general/module_xc/test/xctest.h rename to source/source_hamilt/module_xc/test/xctest.h diff --git a/source/module_hamilt_general/module_xc/xc_funcs.h b/source/source_hamilt/module_xc/xc_funcs.h similarity index 100% rename from source/module_hamilt_general/module_xc/xc_funcs.h rename to source/source_hamilt/module_xc/xc_funcs.h diff --git a/source/module_hamilt_general/module_xc/xc_funct_corr_gga.cpp b/source/source_hamilt/module_xc/xc_funct_corr_gga.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_funct_corr_gga.cpp rename to source/source_hamilt/module_xc/xc_funct_corr_gga.cpp diff --git a/source/module_hamilt_general/module_xc/xc_funct_corr_lda.cpp b/source/source_hamilt/module_xc/xc_funct_corr_lda.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_funct_corr_lda.cpp rename to source/source_hamilt/module_xc/xc_funct_corr_lda.cpp diff --git a/source/module_hamilt_general/module_xc/xc_funct_exch_gga.cpp b/source/source_hamilt/module_xc/xc_funct_exch_gga.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_funct_exch_gga.cpp rename to source/source_hamilt/module_xc/xc_funct_exch_gga.cpp diff --git a/source/module_hamilt_general/module_xc/xc_funct_exch_lda.cpp b/source/source_hamilt/module_xc/xc_funct_exch_lda.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_funct_exch_lda.cpp rename to source/source_hamilt/module_xc/xc_funct_exch_lda.cpp diff --git a/source/module_hamilt_general/module_xc/xc_funct_hcth.cpp b/source/source_hamilt/module_xc/xc_funct_hcth.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_funct_hcth.cpp rename to source/source_hamilt/module_xc/xc_funct_hcth.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional.cpp b/source/source_hamilt/module_xc/xc_functional.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional.cpp rename to source/source_hamilt/module_xc/xc_functional.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional.h b/source/source_hamilt/module_xc/xc_functional.h similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional.h rename to source/source_hamilt/module_xc/xc_functional.h diff --git a/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp b/source/source_hamilt/module_xc/xc_functional_gradcorr.cpp similarity index 99% rename from source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp rename to source/source_hamilt/module_xc/xc_functional_gradcorr.cpp index ca692002e6..df2cdef819 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp +++ b/source/source_hamilt/module_xc/xc_functional_gradcorr.cpp @@ -15,7 +15,7 @@ #include #include #include -#include +#include #ifdef USE_LIBXC #include "xc_functional_libxc.h" diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_libxc.cpp rename to source/source_hamilt/module_xc/xc_functional_libxc.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc.h b/source/source_hamilt/module_xc/xc_functional_libxc.h similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_libxc.h rename to source/source_hamilt/module_xc/xc_functional_libxc.h diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_tools.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_libxc_tools.cpp rename to source/source_hamilt/module_xc/xc_functional_libxc_tools.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_vxc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_libxc_vxc.cpp rename to source/source_hamilt/module_xc/xc_functional_libxc_vxc.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_gcxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_wrapper_gcxc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_gcxc.cpp rename to source/source_hamilt/module_xc/xc_functional_libxc_wrapper_gcxc.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_tauxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_wrapper_tauxc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_tauxc.cpp rename to source/source_hamilt/module_xc/xc_functional_libxc_wrapper_tauxc.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_xc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_wrapper_xc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_libxc_wrapper_xc.cpp rename to source/source_hamilt/module_xc/xc_functional_libxc_wrapper_xc.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional_vxc.cpp b/source/source_hamilt/module_xc/xc_functional_vxc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_vxc.cpp rename to source/source_hamilt/module_xc/xc_functional_vxc.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional_wrapper_gcxc.cpp b/source/source_hamilt/module_xc/xc_functional_wrapper_gcxc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_wrapper_gcxc.cpp rename to source/source_hamilt/module_xc/xc_functional_wrapper_gcxc.cpp diff --git a/source/module_hamilt_general/module_xc/xc_functional_wrapper_xc.cpp b/source/source_hamilt/module_xc/xc_functional_wrapper_xc.cpp similarity index 100% rename from source/module_hamilt_general/module_xc/xc_functional_wrapper_xc.cpp rename to source/source_hamilt/module_xc/xc_functional_wrapper_xc.cpp diff --git a/source/module_hamilt_general/operator.cpp b/source/source_hamilt/operator.cpp similarity index 100% rename from source/module_hamilt_general/operator.cpp rename to source/source_hamilt/operator.cpp diff --git a/source/module_hamilt_general/operator.h b/source/source_hamilt/operator.h similarity index 100% rename from source/module_hamilt_general/operator.h rename to source/source_hamilt/operator.h diff --git a/source/module_hamilt_general/test/CMakeLists.txt b/source/source_hamilt/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_general/test/CMakeLists.txt rename to source/source_hamilt/test/CMakeLists.txt diff --git a/source/module_hamilt_general/test/dnrm2_test.cpp b/source/source_hamilt/test/dnrm2_test.cpp similarity index 100% rename from source/module_hamilt_general/test/dnrm2_test.cpp rename to source/source_hamilt/test/dnrm2_test.cpp diff --git a/source/source_hsolver/diago_bpcg.h b/source/source_hsolver/diago_bpcg.h index 21e9261058..3205e6cc15 100644 --- a/source/source_hsolver/diago_bpcg.h +++ b/source/source_hsolver/diago_bpcg.h @@ -5,7 +5,7 @@ #include "source_base/module_device/memory_op.h" #include "source_base/module_device/types.h" #include "source_base/para_gemm.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_hsolver/kernels/dngvd_op.h" #include "source_hsolver/para_linear_transform.h" diff --git a/source/source_hsolver/diago_cusolver.h b/source/source_hsolver/diago_cusolver.h index 1257233da6..bdfdaa86ee 100644 --- a/source/source_hsolver/diago_cusolver.h +++ b/source/source_hsolver/diago_cusolver.h @@ -2,7 +2,7 @@ #define DIAGOCUSOLVER_H #include "source_base/macros.h" // GetRealType -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_hsolver/kernels/cuda/diag_cusolver.cuh" // #include "source_hsolver/kernels/cuda/dngvd_op.cu" diff --git a/source/source_hsolver/diago_cusolvermp.h b/source/source_hsolver/diago_cusolvermp.h index c873819871..d173315e31 100644 --- a/source/source_hsolver/diago_cusolvermp.h +++ b/source/source_hsolver/diago_cusolvermp.h @@ -2,7 +2,7 @@ #define DIAGO_CUSOLVERMPH #ifdef __CUSOLVERMP -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_base/macros.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_hsolver/kernels/cuda/diag_cusolvermp.cuh" diff --git a/source/source_hsolver/diago_elpa.h b/source/source_hsolver/diago_elpa.h index caaebfdd17..e60ec3febd 100644 --- a/source/source_hsolver/diago_elpa.h +++ b/source/source_hsolver/diago_elpa.h @@ -2,7 +2,7 @@ #define DIAGOELPA_H #include "source_base/macros.h" // GetRealType -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_basis/module_ao/parallel_orbitals.h" namespace hsolver diff --git a/source/source_hsolver/diago_elpa_native.h b/source/source_hsolver/diago_elpa_native.h index 5caab7ebc2..2c556254e8 100644 --- a/source/source_hsolver/diago_elpa_native.h +++ b/source/source_hsolver/diago_elpa_native.h @@ -2,7 +2,7 @@ #define DIAGOELPANATIVE_H #include "source_base/macros.h" // GetRealType -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_basis/module_ao/parallel_orbitals.h" namespace hsolver diff --git a/source/source_hsolver/diago_iter_assist.h b/source/source_hsolver/diago_iter_assist.h index 7d9b71b5ff..696c3c2862 100644 --- a/source/source_hsolver/diago_iter_assist.h +++ b/source/source_hsolver/diago_iter_assist.h @@ -3,7 +3,7 @@ #include "source_base/complexmatrix.h" #include "source_base/macros.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_psi/psi.h" namespace hsolver diff --git a/source/source_hsolver/diago_lapack.h b/source/source_hsolver/diago_lapack.h index a731c02cd5..53b710ae63 100644 --- a/source/source_hsolver/diago_lapack.h +++ b/source/source_hsolver/diago_lapack.h @@ -9,7 +9,7 @@ #define DIAGOLAPACK_H #include "source_base/macros.h" // GetRealType -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_base/matrix.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/source_hsolver/diago_pexsi.h b/source/source_hsolver/diago_pexsi.h index ca4904d30d..242dd0350e 100644 --- a/source/source_hsolver/diago_pexsi.h +++ b/source/source_hsolver/diago_pexsi.h @@ -4,7 +4,7 @@ #include #include #include "source_base/macros.h" // GetRealType -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_base/global_variable.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "module_pexsi/pexsi_solver.h" diff --git a/source/source_hsolver/diago_scalapack.cpp b/source/source_hsolver/diago_scalapack.cpp index 3ebe5416fd..8f4d82398d 100644 --- a/source/source_hsolver/diago_scalapack.cpp +++ b/source/source_hsolver/diago_scalapack.cpp @@ -14,7 +14,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/scalapack_connector.h" -#include "module_hamilt_general/matrixblock.h" +#include "source_hamilt/matrixblock.h" typedef hamilt::MatrixBlock matd; typedef hamilt::MatrixBlock> matcd; diff --git a/source/source_hsolver/diago_scalapack.h b/source/source_hsolver/diago_scalapack.h index 2919b3028f..05b1144836 100644 --- a/source/source_hsolver/diago_scalapack.h +++ b/source/source_hsolver/diago_scalapack.h @@ -13,7 +13,7 @@ #include #include "source_base/macros.h" // GetRealType -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_psi/psi.h" #include "source_base/complexmatrix.h" #include "source_base/matrix.h" diff --git a/source/source_hsolver/hsolver.h b/source/source_hsolver/hsolver.h index 524bc3949e..f8eb5992da 100644 --- a/source/source_hsolver/hsolver.h +++ b/source/source_hsolver/hsolver.h @@ -2,7 +2,7 @@ #define HSOLVER_H #include "source_estate/elecstate.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" namespace hsolver diff --git a/source/source_hsolver/hsolver_lcao.h b/source/source_hsolver/hsolver_lcao.h index 7fb73a4252..8ee0a15576 100644 --- a/source/source_hsolver/hsolver_lcao.h +++ b/source/source_hsolver/hsolver_lcao.h @@ -2,7 +2,7 @@ #define HSOLVERLCAO_H #include "source_estate/elecstate.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_basis/module_ao/parallel_orbitals.h" namespace hsolver diff --git a/source/source_hsolver/hsolver_lcaopw.h b/source/source_hsolver/hsolver_lcaopw.h index e4bbd7e530..bf57641c81 100644 --- a/source/source_hsolver/hsolver_lcaopw.h +++ b/source/source_hsolver/hsolver_lcaopw.h @@ -2,7 +2,7 @@ #define HSOLVERLIP_H #include "source_estate/elecstate.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_base/macros.h" #include "source_base/module_device/types.h" namespace hsolver diff --git a/source/source_hsolver/hsolver_pw.cpp b/source/source_hsolver/hsolver_pw.cpp index 1abd7ee442..6452984241 100644 --- a/source/source_hsolver/hsolver_pw.cpp +++ b/source/source_hsolver/hsolver_pw.cpp @@ -4,7 +4,7 @@ #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_estate/elecstate_pw.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_hsolver/diag_comm_info.h" #include "source_hsolver/diago_bpcg.h" #include "source_hsolver/diago_cg.h" diff --git a/source/source_hsolver/hsolver_pw.h b/source/source_hsolver/hsolver_pw.h index fb2e0316d6..aac75f94a1 100644 --- a/source/source_hsolver/hsolver_pw.h +++ b/source/source_hsolver/hsolver_pw.h @@ -2,7 +2,7 @@ #define HSOLVERPW_H #include "source_estate/elecstate.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_base/macros.h" #include "source_basis/module_pw/pw_basis_k.h" #include diff --git a/source/source_hsolver/parallel_k2d.h b/source/source_hsolver/parallel_k2d.h index 4b825d152b..f0d0d718cb 100644 --- a/source/source_hsolver/parallel_k2d.h +++ b/source/source_hsolver/parallel_k2d.h @@ -3,11 +3,11 @@ #include "source_base/parallel_2d.h" #include "source_cell/parallel_kpoints.h" -#include "module_hamilt_general/matrixblock.h" +#include "source_hamilt/matrixblock.h" #ifdef __MPI #include "mpi.h" #endif -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" /*** * This is a class to realize k-points parallelism in LCAO code. diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt index 4ce9c2d078..82f02df28c 100644 --- a/source/source_hsolver/test/CMakeLists.txt +++ b/source/source_hsolver/test/CMakeLists.txt @@ -13,7 +13,7 @@ if (ENABLE_MPI) LIBS parameter ${math_libs} base psi device container SOURCES diago_bpcg_test.cpp ../diago_bpcg.cpp ../para_linear_transform.cpp ../diago_iter_assist.cpp ../../source_basis/module_pw/test/test_tool.cpp - ../../module_hamilt_general/operator.cpp + ../../source_hamilt/operator.cpp ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( @@ -21,7 +21,7 @@ if (ENABLE_MPI) LIBS parameter ${math_libs} base psi device container SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp - ../../module_hamilt_general/operator.cpp + ../../source_hamilt/operator.cpp ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( @@ -29,7 +29,7 @@ if (ENABLE_MPI) LIBS parameter ${math_libs} base psi device container SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp - ../../module_hamilt_general/operator.cpp + ../../source_hamilt/operator.cpp ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( @@ -37,7 +37,7 @@ if (ENABLE_MPI) LIBS parameter ${math_libs} base psi device SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp - ../../module_hamilt_general/operator.cpp + ../../source_hamilt/operator.cpp ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( @@ -45,7 +45,7 @@ if (ENABLE_MPI) LIBS parameter ${math_libs} base psi device SOURCES diago_david_float_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp - ../../module_hamilt_general/operator.cpp + ../../source_hamilt/operator.cpp ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) if(ENABLE_LCAO) @@ -54,7 +54,7 @@ if (ENABLE_MPI) LIBS parameter ${math_libs} base psi device container SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp - ../../module_hamilt_general/operator.cpp + ../../source_hamilt/operator.cpp ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) AddTest( @@ -62,7 +62,7 @@ if (ENABLE_MPI) LIBS parameter ${math_libs} base psi device SOURCES diago_david_real_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp - ../../module_hamilt_general/operator.cpp + ../../source_hamilt/operator.cpp ../../source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) endif() diff --git a/source/source_hsolver/test/diago_bpcg_test.cpp b/source/source_hsolver/test/diago_bpcg_test.cpp index 3c4db53207..b072780720 100644 --- a/source/source_hsolver/test/diago_bpcg_test.cpp +++ b/source/source_hsolver/test/diago_bpcg_test.cpp @@ -2,7 +2,7 @@ #include "source_base/lapack_connector.h" #include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_iter_assist.h" #include "../diago_bpcg.h" diff --git a/source/source_hsolver/test/diago_cg_float_test.cpp b/source/source_hsolver/test/diago_cg_float_test.cpp index 8cb2dfed1c..edb7430d93 100644 --- a/source/source_hsolver/test/diago_cg_float_test.cpp +++ b/source/source_hsolver/test/diago_cg_float_test.cpp @@ -6,7 +6,7 @@ #include "source_base/lapack_connector.h" #include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" #include "../diago_iter_assist.h" diff --git a/source/source_hsolver/test/diago_cg_real_test.cpp b/source/source_hsolver/test/diago_cg_real_test.cpp index ee34889315..dcab2c4558 100644 --- a/source/source_hsolver/test/diago_cg_real_test.cpp +++ b/source/source_hsolver/test/diago_cg_real_test.cpp @@ -6,7 +6,7 @@ #include "source_base/lapack_connector.h" #include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" #include "../diago_iter_assist.h" diff --git a/source/source_hsolver/test/diago_cg_test.cpp b/source/source_hsolver/test/diago_cg_test.cpp index bbd9b69d1a..76fb9f965a 100644 --- a/source/source_hsolver/test/diago_cg_test.cpp +++ b/source/source_hsolver/test/diago_cg_test.cpp @@ -6,7 +6,7 @@ #include "source_base/lapack_connector.h" #include "source_pw/hamilt_pwdft/structure_factor.h" #include "source_psi/psi.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_pw/hamilt_pwdft/hamilt_pw.h" #include "../diago_cg.h" #include "../diago_iter_assist.h" diff --git a/source/source_psi/psi_init.h b/source/source_psi/psi_init.h index e1a43f2fb3..f594009ed4 100644 --- a/source/source_psi/psi_init.h +++ b/source/source_psi/psi_init.h @@ -1,6 +1,6 @@ #ifndef PSI_INIT_H #define PSI_INIT_H -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_psi/psi_initializer.h" namespace psi diff --git a/source/source_pw/hamilt_ofdft/of_stress_pw.cpp b/source/source_pw/hamilt_ofdft/of_stress_pw.cpp index 28260a27e0..90d81aadea 100644 --- a/source/source_pw/hamilt_ofdft/of_stress_pw.cpp +++ b/source/source_pw/hamilt_ofdft/of_stress_pw.cpp @@ -1,7 +1,7 @@ #include "of_stress_pw.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_vdw/vdw.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" diff --git a/source/source_pw/hamilt_pwdft/forces.cpp b/source/source_pw/hamilt_pwdft/forces.cpp index 5dfc3a2360..5641389b8e 100644 --- a/source/source_pw/hamilt_pwdft/forces.cpp +++ b/source/source_pw/hamilt_pwdft/forces.cpp @@ -12,9 +12,9 @@ #include "source_base/tool_threading.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" -#include "module_hamilt_general/module_surchem/surchem.h" -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_surchem/surchem.h" +#include "source_hamilt/module_vdw/vdw.h" #ifdef _OPENMP #include diff --git a/source/source_pw/hamilt_pwdft/forces_cc.cpp b/source/source_pw/hamilt_pwdft/forces_cc.cpp index d89c2a0a1d..f80d67ea7b 100644 --- a/source/source_pw/hamilt_pwdft/forces_cc.cpp +++ b/source/source_pw/hamilt_pwdft/forces_cc.cpp @@ -12,10 +12,10 @@ #include "source_estate/cal_ux.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" -#include "module_hamilt_general/module_surchem/surchem.h" -#include "module_hamilt_general/module_vdw/vdw.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_surchem/surchem.h" +#include "source_hamilt/module_vdw/vdw.h" +#include "source_hamilt/module_xc/xc_functional.h" #ifdef _OPENMP #include @@ -23,7 +23,7 @@ #ifdef USE_LIBXC -#include "module_hamilt_general/module_xc/xc_functional_libxc.h" +#include "source_hamilt/module_xc/xc_functional_libxc.h" #endif diff --git a/source/source_pw/hamilt_pwdft/forces_scc.cpp b/source/source_pw/hamilt_pwdft/forces_scc.cpp index d5f4c63ccc..4784844e8d 100644 --- a/source/source_pw/hamilt_pwdft/forces_scc.cpp +++ b/source/source_pw/hamilt_pwdft/forces_scc.cpp @@ -10,9 +10,9 @@ #include "source_base/tool_threading.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" -#include "module_hamilt_general/module_surchem/surchem.h" -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_surchem/surchem.h" +#include "source_hamilt/module_vdw/vdw.h" #ifdef _OPENMP #include diff --git a/source/source_pw/hamilt_pwdft/global.h b/source/source_pw/hamilt_pwdft/global.h index d8a87c7e5d..42741d08a1 100644 --- a/source/source_pw/hamilt_pwdft/global.h +++ b/source/source_pw/hamilt_pwdft/global.h @@ -8,11 +8,11 @@ #include "module_io/restart.h" #include "module_relax/relax_driver.h" #ifdef __EXX -#include "module_hamilt_general/module_xc/exx_info.h" +#include "source_hamilt/module_xc/exx_info.h" #include "module_ri/exx_lip.h" #endif #include "source_estate/magnetism.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #ifdef __CUDA #include "cublas_v2.h" #include "cufft.h" diff --git a/source/source_pw/hamilt_pwdft/hamilt_pw.h b/source/source_pw/hamilt_pwdft/hamilt_pw.h index e98caef386..6c973adb88 100644 --- a/source/source_pw/hamilt_pwdft/hamilt_pw.h +++ b/source/source_pw/hamilt_pwdft/hamilt_pw.h @@ -5,7 +5,7 @@ #include "source_cell/klist.h" #include "source_estate/module_pot/potential_new.h" #include "source_esolver/esolver_ks_pw.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_pw/hamilt_pwdft/VNL_in_pw.h" #include "source_base/kernels/math_kernel_op.h" #include "source_pw/hamilt_pwdft/module_exx_helper/exx_helper.h" diff --git a/source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp b/source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp index 9f41d841ff..ffa671c42d 100644 --- a/source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp +++ b/source/source_pw/hamilt_pwdft/module_exx_helper/exx_helper.cpp @@ -48,7 +48,7 @@ template class Exx_Helper, base_device::DEVICE_GPU>; #endif #ifndef __EXX -#include "module_hamilt_general/module_xc/exx_info.h" +#include "source_hamilt/module_xc/exx_info.h" namespace GlobalC { Exx_Info exx_info; diff --git a/source/source_pw/hamilt_pwdft/operator_pw/meta_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/meta_pw.cpp index e5bf212e01..070450fbc1 100644 --- a/source/source_pw/hamilt_pwdft/operator_pw/meta_pw.cpp +++ b/source/source_pw/hamilt_pwdft/operator_pw/meta_pw.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "source_base/tool_quit.h" namespace hamilt { diff --git a/source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp index 1234ba38e3..06fd8cceda 100644 --- a/source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp +++ b/source/source_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp @@ -3,7 +3,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_cell/klist.h" -#include "module_hamilt_general/operator.h" +#include "source_hamilt/operator.h" #include "source_psi/psi.h" #include "source_base/tool_quit.h" diff --git a/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp index 02621215b0..a9ee747045 100644 --- a/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp +++ b/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_hamilt_general/operator.h" +#include "source_hamilt/operator.h" #include "source_pw/hamilt_pwdft/operator_pw/operator_pw.h" using namespace hamilt; diff --git a/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.h b/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.h index c3cb3b24ad..64f628b2d4 100644 --- a/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.h +++ b/source/source_pw/hamilt_pwdft/operator_pw/operator_pw.h @@ -1,6 +1,6 @@ #ifndef OPERATORPW_H #define OPERATORPW_H -#include"module_hamilt_general/operator.h" +#include"source_hamilt/operator.h" namespace hamilt { template diff --git a/source/source_pw/hamilt_pwdft/stress_func_cc.cpp b/source/source_pw/hamilt_pwdft/stress_func_cc.cpp index e5accaaf8a..4b884334b3 100644 --- a/source/source_pw/hamilt_pwdft/stress_func_cc.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_cc.cpp @@ -1,5 +1,5 @@ #include "stress_func.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "source_base/math_integral.h" #include "source_base/timer.h" @@ -7,7 +7,7 @@ #include "source_estate/cal_ux.h" #ifdef USE_LIBXC -#include "module_hamilt_general/module_xc/xc_functional_libxc.h" +#include "source_hamilt/module_xc/xc_functional_libxc.h" #endif diff --git a/source/source_pw/hamilt_pwdft/stress_func_ewa.cpp b/source/source_pw/hamilt_pwdft/stress_func_ewa.cpp index b00bbd8b83..1984f9b435 100644 --- a/source/source_pw/hamilt_pwdft/stress_func_ewa.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_ewa.cpp @@ -1,5 +1,5 @@ #include "stress_func.h" -#include "module_hamilt_general/module_ewald/H_Ewald_pw.h" +#include "source_hamilt/module_ewald/H_Ewald_pw.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" #include "source_base/libm/libm.h" diff --git a/source/source_pw/hamilt_pwdft/stress_func_gga.cpp b/source/source_pw/hamilt_pwdft/stress_func_gga.cpp index ecf2f32151..601ef247ed 100644 --- a/source/source_pw/hamilt_pwdft/stress_func_gga.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_gga.cpp @@ -1,5 +1,5 @@ #include "stress_func.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "source_base/timer.h" #include "source_pw/hamilt_pwdft/global.h" diff --git a/source/source_pw/hamilt_pwdft/stress_func_mgga.cpp b/source/source_pw/hamilt_pwdft/stress_func_mgga.cpp index 6175d6fcaa..7af06c1f64 100644 --- a/source/source_pw/hamilt_pwdft/stress_func_mgga.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_mgga.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "source_pw/hamilt_pwdft/global.h" #include "stress_func.h" diff --git a/source/source_pw/hamilt_pwdft/stress_pw.cpp b/source/source_pw/hamilt_pwdft/stress_pw.cpp index 4c12d83e19..91c4a8c53f 100644 --- a/source/source_pw/hamilt_pwdft/stress_pw.cpp +++ b/source/source_pw/hamilt_pwdft/stress_pw.cpp @@ -1,7 +1,7 @@ #include "stress_pw.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_vdw/vdw.h" +#include "source_hamilt/module_vdw/vdw.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" diff --git a/source/source_pw/hamilt_stodft/sto_elecond.h b/source/source_pw/hamilt_stodft/sto_elecond.h index 40c1ec5ce4..9068ccaac1 100644 --- a/source/source_pw/hamilt_stodft/sto_elecond.h +++ b/source/source_pw/hamilt_stodft/sto_elecond.h @@ -1,7 +1,7 @@ #ifndef STOELECOND_H #define STOELECOND_H -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_pw/hamilt_pwdft/elecond.h" #include "source_pw/hamilt_stodft/sto_wf.h" #include "source_hsolver/hsolver_pw_sdft.h" diff --git a/source/source_pw/hamilt_stodft/sto_forces.cpp b/source/source_pw/hamilt_stodft/sto_forces.cpp index 5f1791c0fd..328bc36fe7 100644 --- a/source/source_pw/hamilt_stodft/sto_forces.cpp +++ b/source/source_pw/hamilt_stodft/sto_forces.cpp @@ -14,7 +14,7 @@ #include "source_base/math_integral.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_hamilt_general/module_xc/xc_functional.h" +#include "source_hamilt/module_xc/xc_functional.h" template void Sto_Forces::cal_stoforce(ModuleBase::matrix& force, diff --git a/source/source_pw/hamilt_stodft/sto_iter.h b/source/source_pw/hamilt_stodft/sto_iter.h index eeb637eb56..692f5abefd 100644 --- a/source/source_pw/hamilt_stodft/sto_iter.h +++ b/source/source_pw/hamilt_stodft/sto_iter.h @@ -2,7 +2,7 @@ #define STO_ITER_H #include "source_base/math_chebyshev.h" #include "source_estate/elecstate_pw.h" -#include "module_hamilt_general/hamilt.h" +#include "source_hamilt/hamilt.h" #include "source_pw/hamilt_stodft/hamilt_sdft_pw.h" #include "source_psi/psi.h" #include "sto_che.h" diff --git a/source/source_pw/hamilt_stodft/test/CMakeLists.txt b/source/source_pw/hamilt_stodft/test/CMakeLists.txt index 42fa38e088..e527af6b3b 100644 --- a/source/source_pw/hamilt_stodft/test/CMakeLists.txt +++ b/source/source_pw/hamilt_stodft/test/CMakeLists.txt @@ -9,5 +9,5 @@ AddTest( AddTest( TARGET Sto_Hamilt_UTs LIBS parameter ${math_libs} psi base device planewave_serial - SOURCES ../hamilt_sdft_pw.cpp test_hamilt_sto.cpp ../../../module_hamilt_general/operator.cpp + SOURCES ../hamilt_sdft_pw.cpp test_hamilt_sto.cpp ../../../source_hamilt/operator.cpp ) \ No newline at end of file diff --git a/source/source_pw/hamilt_stodft/test/test_hamilt_sto.cpp b/source/source_pw/hamilt_stodft/test/test_hamilt_sto.cpp index 6da83c4ced..24ff21ffae 100644 --- a/source/source_pw/hamilt_stodft/test/test_hamilt_sto.cpp +++ b/source/source_pw/hamilt_stodft/test/test_hamilt_sto.cpp @@ -1,5 +1,5 @@ #include "../hamilt_sdft_pw.h" -#include "module_hamilt_general/operator.h" +#include "source_hamilt/operator.h" #include "gtest/gtest.h" #include