diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md index c339d32824..66f65d5c94 100644 --- a/docs/CONTRIBUTING.md +++ b/docs/CONTRIBUTING.md @@ -64,7 +64,7 @@ For those who are interested in the source code, the following figure shows the | |-- module_surchem The module for calculating the surface charge correction. | |-- module_vdw The module for calculating the van der Waals correction. | |-- module_xc The module for calculating the exchange-correlation energy and potential. -|-- module_hamilt_lcao The module for defining the Hamiltonian in LCAO calculations. +|-- source_lcao The module for defining the Hamiltonian in LCAO calculations. | |-- hamilt_lcaodft The module for defining the Hamiltonian in LCAO-DFT calculations. | | |-- operator_lcao The module for defining the operators in LCAO-DFT calculations. | |-- module_deepks The module for defining the Hamiltonian in DeepKS calculations. @@ -79,10 +79,10 @@ For those who are interested in the source code, the following figure shows the | `-- hamilt_stodft The module for defining the Hamiltonian in STODFT calculations. |-- source_hsolver The module for solving the Hamiltonian with different diagonalization methods, including CG, Davidson in PW | | 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. +|-- source_io The module for reading of INPUT files and output properties including band structure, density of states, charge density, etc. +|-- source_md The module for performing molecular dynamics. |-- source_psi The module for defining the wave function and its operations. -|-- module_relax The module for performing structural optimization. +|-- source_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. |-- module_ri The module for performing RI calculations. @@ -101,7 +101,7 @@ For comments that need to be shown in documents, these formats should be used -- A helpful VS Code extension -- [Doxygen Documentation Generator](https://marketplace.visualstudio.com/items?itemName=cschlosser.doxdocgen), can help you formating comments. -An practical example is class [LCAO_Deepks](https://github.com/deepmodeling/abacus-develop/blob/deepks/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h), the effects can be seen on [readthedocs page](https://abacus-deepks.readthedocs.io/en/latest/DeePKS_API/classLCAO__Descriptor.html#exhale-class-classLCAO-Descriptor) +An practical example is class [LCAO_Deepks](https://github.com/deepmodeling/abacus-develop/blob/deepks/source/source_lcao/module_deepks/LCAO_deepks.h), the effects can be seen on [readthedocs page](https://abacus-deepks.readthedocs.io/en/latest/DeePKS_API/classLCAO__Descriptor.html#exhale-class-classLCAO-Descriptor) - Tips - Only comments in .h file will be visible in generated by Doxygen + Sphinx; diff --git a/docs/advanced/json/json_add.md b/docs/advanced/json/json_add.md index f954e84167..826b77119f 100644 --- a/docs/advanced/json/json_add.md +++ b/docs/advanced/json/json_add.md @@ -145,7 +145,7 @@ AbacusJson::add_json({"Json","key6","key7",3}, "cp2k", false); The current code structure of JSON functionality in Abacus is roughly as follows: -- source/module_io +- source/source_io - para_json.cpp: Contains JSON generation and output interfaces directly called by the device in Abacus. - json_output/: Contains the functionality encapsulation class `abacusjson.cpp` of RapidJSON in Abacus and code classes for parameter generation in various JSON modules. - test: Code testing files in `json_output`. @@ -160,7 +160,7 @@ In Abacus JSON addition, the following principles need to be followed: 3. Use classes as function parameters as much as possible instead of using global classes for obtained parameters. (For example, in `gen_general_info`, `Input`) -4. After adding parameters, supplement test code in `module_io/json_output/test`. +4. After adding parameters, supplement test code in `source_io/json_output/test`. For the current JSON file, there are two JSON modules: `init` and `general_info`, `output_info`. Taking `general_info` as an example, the code to be added is as follows: diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index 75748eeae3..04a8f3dc24 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -4,16 +4,16 @@ add_subdirectory(source_psi) add_subdirectory(source_estate) add_subdirectory(source_hamilt) add_subdirectory(source_pw) -add_subdirectory(module_hamilt_lcao) +add_subdirectory(source_lcao) add_subdirectory(source_hsolver) add_subdirectory(source_basis/module_ao) add_subdirectory(source_basis/module_nao) -add_subdirectory(module_md) +add_subdirectory(source_md) add_subdirectory(source_basis/module_pw) add_subdirectory(source_esolver) -add_subdirectory(module_hamilt_lcao/module_gint) -add_subdirectory(module_io) -add_subdirectory(module_relax) +add_subdirectory(source_lcao/module_gint) +add_subdirectory(source_io) +add_subdirectory(source_relax) add_subdirectory(module_ri) add_subdirectory(module_parameter) add_subdirectory(module_lr) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index c94a7f4f9e..304eafe0e0 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -26,7 +26,7 @@ VPATH=./src_global:\ ./source_base/module_container/ATen/ops:\ ./source_base/module_device:\ ./source_base/module_mixing:\ -./module_md:\ +./source_md:\ ./source_basis/module_pw:\ ./source_basis/module_pw/module_fft:\ ./source_esolver:\ @@ -53,18 +53,18 @@ VPATH=./src_global:\ ./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:\ -./module_hamilt_lcao/module_deepks:\ -./module_hamilt_lcao/module_dftu:\ -./module_hamilt_lcao/module_deltaspin:\ -./module_hamilt_lcao/hamilt_lcaodft/operator_lcao:\ -./module_hamilt_lcao/module_gint:\ -./module_relax:\ +./source_lcao/module_hcontainer:\ +./source_lcao/hamilt_lcaodft:\ +./source_lcao/module_tddft:\ +./source_lcao/module_deepks:\ +./source_lcao/module_dftu:\ +./source_lcao/module_deltaspin:\ +./source_lcao/hamilt_lcaodft/operator_lcao:\ +./source_lcao/module_gint:\ +./source_relax:\ ./source_hamilt/module_vdw:\ -./module_io:\ -./module_io/json_output:\ +./source_io:\ +./source_io/json_output:\ ./src_ri:\ ./module_ri:\ ./module_parameter:\ diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp index 1e09216303..241186f367 100644 --- a/source/module_lr/esolver_lrtd_lcao.cpp +++ b/source/module_lr/esolver_lrtd_lcao.cpp @@ -7,10 +7,10 @@ #include "module_lr/hsolver_lrtd.hpp" #include "module_lr/lr_spectrum.h" #include -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "module_io/read_wfc_nao.h" -#include "module_io/cube_io.h" -#include "module_io/print_info.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_io/read_wfc_nao.h" +#include "source_io/cube_io.h" +#include "source_io/print_info.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "module_lr/utils/lr_util_print.h" #include "source_base/scalapack_connector.h" diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h index e6335ab69c..f6d1c485f3 100644 --- a/source/module_lr/esolver_lrtd_lcao.h +++ b/source/module_lr/esolver_lrtd_lcao.h @@ -11,9 +11,9 @@ #include #include "source_esolver/esolver_ks_lcao.h" //for the move constructor -#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 "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/grid_technique.h" #include "source_estate/module_dm/density_matrix.h" #include "module_lr/potentials/pot_hxc_lrtd.h" #include "module_lr/hamilt_casida.h" diff --git a/source/module_lr/lr_spectrum.h b/source/module_lr/lr_spectrum.h index d5a5b0e563..aee905ccdf 100644 --- a/source/module_lr/lr_spectrum.h +++ b/source/module_lr/lr_spectrum.h @@ -5,7 +5,7 @@ #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" +#include "source_lcao/module_tddft/td_current.h" namespace LR { template diff --git a/source/module_lr/lr_spectrum_velocity.cpp b/source/module_lr/lr_spectrum_velocity.cpp index 1c3778f973..81c35c5820 100644 --- a/source/module_lr/lr_spectrum_velocity.cpp +++ b/source/module_lr/lr_spectrum_velocity.cpp @@ -3,7 +3,7 @@ #include "module_lr/utils/lr_util_hcontainer.h" #include "math.h" #include "module_parameter/parameter.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" namespace LR { /// get the velocity matrix v(R) diff --git a/source/module_lr/operator_casida/operator_lr_hxc.cpp b/source/module_lr/operator_casida/operator_lr_hxc.cpp index ebff00e5f1..105b5c506b 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.cpp +++ b/source/module_lr/operator_casida/operator_lr_hxc.cpp @@ -6,8 +6,8 @@ #include "module_lr/utils/lr_util.h" #include "module_lr/utils/lr_util_hcontainer.h" #include "module_lr/utils/lr_util_print.h" -// #include "module_hamilt_lcao/hamilt_lcaodft/DM_gamma_2d_to_grid.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +// #include "source_lcao/hamilt_lcaodft/DM_gamma_2d_to_grid.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_lr/ao_to_mo_transformer/ao_to_mo.h" #include "source_pw/hamilt_pwdft/global.h" diff --git a/source/module_lr/operator_casida/operator_lr_hxc.h b/source/module_lr/operator_casida/operator_lr_hxc.h index c7e56c7ced..d22f23083b 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.h +++ b/source/module_lr/operator_casida/operator_lr_hxc.h @@ -2,7 +2,7 @@ #include "source_cell/klist.h" #include "source_hamilt/operator.h" #include "module_lr/utils/gint_template.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_gint/grid_technique.h" #include "source_estate/module_dm/density_matrix.h" #include "module_lr/potentials/pot_hxc_lrtd.h" #include "module_lr/utils/lr_util.h" diff --git a/source/module_lr/potentials/xc_kernel.cpp b/source/module_lr/potentials/xc_kernel.cpp index 8e14c6490a..1a4d22ed8b 100644 --- a/source/module_lr/potentials/xc_kernel.cpp +++ b/source/module_lr/potentials/xc_kernel.cpp @@ -6,7 +6,7 @@ #include "module_lr/utils/lr_util_xc.hpp" #include #include -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" #ifdef USE_LIBXC #include #include "source_hamilt/module_xc/xc_functional_libxc.h" diff --git a/source/module_lr/utils/gint_move.hpp b/source/module_lr/utils/gint_move.hpp index ace1aca25c..355514b892 100644 --- a/source/module_lr/utils/gint_move.hpp +++ b/source/module_lr/utils/gint_move.hpp @@ -1,8 +1,8 @@ #include "lr_util.h" -#include "module_hamilt_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_gamma.h" #include "module_parameter/parameter.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/grid_technique.h" // Here will be the only place where GlobalCs are used (to be moved) in module_lr #include "source_pw/hamilt_pwdft/global.h" diff --git a/source/module_lr/utils/gint_template.h b/source/module_lr/utils/gint_template.h index eb08f2e730..e56bb33961 100644 --- a/source/module_lr/utils/gint_template.h +++ b/source/module_lr/utils/gint_template.h @@ -1,6 +1,6 @@ #pragma once -#include "module_hamilt_lcao/module_gint/gint_gamma.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" namespace LR { template struct TGint; diff --git a/source/module_lr/utils/test/CMakeLists.txt b/source/module_lr/utils/test/CMakeLists.txt index 7a0e1968e3..7e05ac42cc 100644 --- a/source/module_lr/utils/test/CMakeLists.txt +++ b/source/module_lr/utils/test/CMakeLists.txt @@ -3,7 +3,7 @@ AddTest( TARGET lr_util_phys_test LIBS parameter base ${math_libs} device container planewave #for FFT SOURCES lr_util_physics_test.cpp ../lr_util.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp ) AddTest( diff --git a/source/module_rdmft/rdmft.h b/source/module_rdmft/rdmft.h index 63707630bf..f4d5c65b73 100644 --- a/source/module_rdmft/rdmft.h +++ b/source/module_rdmft/rdmft.h @@ -13,14 +13,14 @@ #include "source_base/parallel_2d.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/unitcell.h" -#include "module_hamilt_lcao/module_gint/gint_gamma.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_nao/two_center_bundle.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" #ifdef __EXX #include "module_ri/Exx_LRI.h" diff --git a/source/module_rdmft/rdmft_pot.cpp b/source/module_rdmft/rdmft_pot.cpp index 010245107b..a6dd143f65 100644 --- a/source/module_rdmft/rdmft_pot.cpp +++ b/source/module_rdmft/rdmft_pot.cpp @@ -10,11 +10,11 @@ #ifdef __EXX #include "module_ri/RI_2D_Comm.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" #endif -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h" namespace rdmft { diff --git a/source/module_rdmft/rdmft_tools.h b/source/module_rdmft/rdmft_tools.h index ac3db2744d..71cb704bf5 100644 --- a/source/module_rdmft/rdmft_tools.h +++ b/source/module_rdmft/rdmft_tools.h @@ -9,8 +9,8 @@ #include "source_base/matrix.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_hamilt_lcao/module_gint/gint_gamma.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include "source_estate/module_pot/potential_new.h" #include "source_base/blas_connector.h" #include "source_base/scalapack_connector.h" @@ -21,9 +21,9 @@ #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" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #ifdef __EXX diff --git a/source/module_ri/Exx_LRI_interface.hpp b/source/module_ri/Exx_LRI_interface.hpp index 214c33d948..3c199654b2 100644 --- a/source/module_ri/Exx_LRI_interface.hpp +++ b/source/module_ri/Exx_LRI_interface.hpp @@ -5,13 +5,13 @@ #include "Exx_LRI_interface.h" #include "module_ri/exx_abfs-jle.h" #include "module_ri/exx_opt_orb.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" #include "source_base/parallel_common.h" #include "source_base/formatter.h" -#include "module_io/csr_reader.h" -#include "module_io/write_HS_sparse.h" +#include "source_io/csr_reader.h" +#include "source_io/write_HS_sparse.h" #include "source_estate/elecstate_lcao.h" #include diff --git a/source/module_ri/Matrix_Orbs11.h b/source/module_ri/Matrix_Orbs11.h index 027e134995..87f8f96ffe 100644 --- a/source/module_ri/Matrix_Orbs11.h +++ b/source/module_ri/Matrix_Orbs11.h @@ -11,7 +11,7 @@ #include "source_base/vector3.h" #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" #include "source_cell/unitcell.h" #include #include diff --git a/source/module_ri/Matrix_Orbs21.h b/source/module_ri/Matrix_Orbs21.h index aba491c54a..1fe21f391e 100644 --- a/source/module_ri/Matrix_Orbs21.h +++ b/source/module_ri/Matrix_Orbs21.h @@ -10,7 +10,7 @@ #include "source_base/vector3.h" #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h" #include "source_cell/unitcell.h" #include #include diff --git a/source/module_ri/Matrix_Orbs22.h b/source/module_ri/Matrix_Orbs22.h index 9c7fbbe036..24a0ba2270 100644 --- a/source/module_ri/Matrix_Orbs22.h +++ b/source/module_ri/Matrix_Orbs22.h @@ -10,7 +10,7 @@ #include "source_base/vector3.h" #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb22.h" #include "source_cell/unitcell.h" #include diff --git a/source/module_ri/RI_2D_Comm.h b/source/module_ri/RI_2D_Comm.h index f8f2fde7a7..63cbbe8e68 100644 --- a/source/module_ri/RI_2D_Comm.h +++ b/source/module_ri/RI_2D_Comm.h @@ -7,7 +7,7 @@ #define RI_2D_COMM_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.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 d89ceaf8a5..be9110426a 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -11,7 +11,7 @@ #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" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_parameter/parameter.h" #include diff --git a/source/module_ri/exx_lip.hpp b/source/module_ri/exx_lip.hpp index d474711549..ea3d8efc4c 100644 --- a/source/module_ri/exx_lip.hpp +++ b/source/module_ri/exx_lip.hpp @@ -13,7 +13,7 @@ #include "source_base/vector3.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_lcao/hamilt_lcaodft/wavefunc_in_pw.h" #include "source_base/lapack_connector.h" #include "source_base/parallel_global.h" #include "module_parameter/parameter.h" diff --git a/source/module_ri/module_exx_symmetry/symmetry_rotation.h b/source/module_ri/module_exx_symmetry/symmetry_rotation.h index 8cd1946003..229d4666f0 100644 --- a/source/module_ri/module_exx_symmetry/symmetry_rotation.h +++ b/source/module_ri/module_exx_symmetry/symmetry_rotation.h @@ -2,7 +2,7 @@ #include "irreducible_sector.h" #include "source_basis/module_ao/parallel_orbitals.h" #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" namespace ModuleSymmetry diff --git a/source/module_ri/module_exx_symmetry/test/CMakeLists.txt b/source/module_ri/module_exx_symmetry/test/CMakeLists.txt index c8803aefc7..c5f716ddc1 100644 --- a/source/module_ri/module_exx_symmetry/test/CMakeLists.txt +++ b/source/module_ri/module_exx_symmetry/test/CMakeLists.txt @@ -6,5 +6,5 @@ AddTest( LIBS base ${math_libs} device symmetry neighbor parameter SOURCES symmetry_rotation_test.cpp ../symmetry_rotation.cpp ../irreducible_sector.cpp ../irreducible_sector_bvk.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../module_io/output.cpp + ../../../source_io/output.cpp ) \ No newline at end of file diff --git a/source/source_base/module_device/device.h b/source/source_base/module_device/device.h index a6b4412721..2c4a16f303 100644 --- a/source/source_base/module_device/device.h +++ b/source/source_base/module_device/device.h @@ -38,13 +38,13 @@ std::string get_device_info(std::string device_flag); /** * @brief Get the device kpar object - * for module_io GlobalV::KPAR + * for source_io GlobalV::KPAR */ int get_device_kpar(const int& kpar, const int& bndpar); /** * @brief Get the device flag object - * for module_io PARAM.inp.device + * for source_io PARAM.inp.device */ std::string get_device_flag(const std::string& device, const std::string& basis_type); diff --git a/source/source_base/test/global_file_test.cpp b/source/source_base/test/global_file_test.cpp index 6917fb4b8f..b0e34f9050 100644 --- a/source/source_base/test/global_file_test.cpp +++ b/source/source_base/test/global_file_test.cpp @@ -107,7 +107,7 @@ TEST_F(GlobalFile,closelog) TEST_F(GlobalFile,closealllog) { /* - For module_io/input.cpp:line3578 close_log() is a void function, + For source_io/input.cpp:line3578 close_log() is a void function, All its contents is calling close_all_log() in source_base/global_file.cpp For Input::close_log() what is left to test are the validities of parameters GlobalV::MY_RANK and this->out_alllog. diff --git a/source/source_basis/module_ao/test/CMakeLists.txt b/source/source_basis/module_ao/test/CMakeLists.txt index a51a5aaeda..d386cc490e 100644 --- a/source/source_basis/module_ao/test/CMakeLists.txt +++ b/source/source_basis/module_ao/test/CMakeLists.txt @@ -37,8 +37,8 @@ list(APPEND depend_files ../ORB_nonlocal_lm.cpp ../ORB_gaunt_table.cpp ../parallel_orbitals.cpp - ../../../module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.cpp - ../../../module_hamilt_lcao/hamilt_lcaodft/center2_orb.cpp + ../../../source_lcao/hamilt_lcaodft/center2_orb-orb11.cpp + ../../../source_lcao/hamilt_lcaodft/center2_orb.cpp ) install(DIRECTORY GaAs DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests) diff --git a/source/source_basis/module_ao/test/ORB_unittest.h b/source/source_basis/module_ao/test/ORB_unittest.h index b6fbf2b6ae..0b66f04e79 100644 --- a/source/source_basis/module_ao/test/ORB_unittest.h +++ b/source/source_basis/module_ao/test/ORB_unittest.h @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_basis/module_ao/ORB_control.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" #include "gtest/gtest.h" //#include "mock_center2.h" diff --git a/source/source_basis/module_nao/atomic_radials.cpp b/source/source_basis/module_nao/atomic_radials.cpp index 7cb4db33f1..008b8d25d5 100644 --- a/source/source_basis/module_nao/atomic_radials.cpp +++ b/source/source_basis/module_nao/atomic_radials.cpp @@ -5,7 +5,7 @@ #include "source_base/tool_quit.h" // FIXME: should update with pyabacus -// #include "module_io/orb_io.h" +// #include "source_io/orb_io.h" #include "source_base/projgen.h" diff --git a/source/source_basis/module_nao/radial_set.cpp b/source/source_basis/module_nao/radial_set.cpp index 9c83590926..beaa57359d 100644 --- a/source/source_basis/module_nao/radial_set.cpp +++ b/source/source_basis/module_nao/radial_set.cpp @@ -8,7 +8,7 @@ #include "source_base/spherical_bessel_transformer.h" // FIXME: should update with pyabacus -// #include "module_io/orb_io.h" +// #include "source_io/orb_io.h" RadialSet::~RadialSet() { diff --git a/source/source_basis/module_nao/test/CMakeLists.txt b/source/source_basis/module_nao/test/CMakeLists.txt index 0e4f063be6..b337633003 100644 --- a/source/source_basis/module_nao/test/CMakeLists.txt +++ b/source/source_basis/module_nao/test/CMakeLists.txt @@ -16,7 +16,7 @@ AddTest( ../numerical_radial.cpp ../../module_ao/ORB_atomic_lm.cpp ../../module_ao/ORB_atomic.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base ) @@ -29,7 +29,7 @@ AddTest( ../numerical_radial.cpp ../../module_ao/ORB_atomic_lm.cpp ../../module_ao/ORB_atomic.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base ) @@ -42,7 +42,7 @@ AddTest( ../numerical_radial.cpp ../../module_ao/ORB_atomic_lm.cpp ../../module_ao/ORB_atomic.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base ) @@ -55,7 +55,7 @@ AddTest( ../numerical_radial.cpp ../../module_ao/ORB_atomic_lm.cpp ../../module_ao/ORB_atomic.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base ) @@ -68,7 +68,7 @@ AddTest( ../numerical_radial.cpp ../../module_ao/ORB_atomic_lm.cpp ../../module_ao/ORB_atomic.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base ) @@ -86,7 +86,7 @@ AddTest( ../sphbes_radials.cpp ../../module_ao/ORB_atomic_lm.cpp ../../module_ao/ORB_atomic.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base ) @@ -106,7 +106,7 @@ AddTest( ../two_center_bundle.cpp ../two_center_integrator.cpp ../real_gaunt_table.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base container orb ) @@ -135,7 +135,7 @@ AddTest( ../radial_set.cpp ../numerical_radial.cpp ../two_center_bundle.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base container orb ) @@ -155,7 +155,7 @@ AddTest( ../sphbes_radials.cpp ../radial_set.cpp ../numerical_radial.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base container orb ) @@ -175,7 +175,7 @@ AddTest( ../sphbes_radials.cpp ../radial_set.cpp ../numerical_radial.cpp - ../../../module_io/orb_io.cpp + ../../../source_io/orb_io.cpp LIBS parameter ${math_libs} device base container orb ) diff --git a/source/source_cell/atom_pseudo.h b/source/source_cell/atom_pseudo.h index 356798d5fb..8d5c074830 100644 --- a/source/source_cell/atom_pseudo.h +++ b/source/source_cell/atom_pseudo.h @@ -3,7 +3,7 @@ #include "source_base/global_variable.h" #include "source_base/vector3.h" -#include "module_io/output.h" +#include "source_io/output.h" #include "source_base/complexarray.h" #include "source_base/complexmatrix.h" #include "pseudo.h" diff --git a/source/source_cell/atom_spec.h b/source/source_cell/atom_spec.h index 00ce14898e..080812b366 100644 --- a/source/source_cell/atom_spec.h +++ b/source/source_cell/atom_spec.h @@ -1,7 +1,7 @@ #ifndef ATOM_H #define ATOM_H -#include "../module_io/output.h" +#include "../source_io/output.h" #include "atom_pseudo.h" class Atom { diff --git a/source/source_cell/klist.cpp b/source/source_cell/klist.cpp index 5728e95186..ceed471514 100644 --- a/source/source_cell/klist.cpp +++ b/source/source_cell/klist.cpp @@ -8,7 +8,7 @@ #include "source_base/parallel_reduce.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/berryphase.h" +#include "source_io/berryphase.h" #include "module_parameter/parameter.h" void K_Vectors::cal_ik_global() diff --git a/source/source_cell/module_neighbor/test/CMakeLists.txt b/source/source_cell/module_neighbor/test/CMakeLists.txt index 163cb8bb51..01c5b9d3ef 100644 --- a/source/source_cell/module_neighbor/test/CMakeLists.txt +++ b/source/source_cell/module_neighbor/test/CMakeLists.txt @@ -13,7 +13,7 @@ AddTest( TARGET MODULE_CELL_NEIGHBOR_sltk_grid LIBS parameter ${math_libs} base device cell_info SOURCES sltk_grid_test.cpp ../sltk_grid.cpp ../sltk_atom.cpp - ../../../module_io/output.cpp + ../../../source_io/output.cpp ) AddTest( @@ -21,5 +21,5 @@ AddTest( LIBS parameter ${math_libs} base device cell_info SOURCES sltk_atom_arrange_test.cpp ../sltk_atom_arrange.cpp ../sltk_grid_driver.cpp ../sltk_grid.cpp ../sltk_atom.cpp - ../../../module_io/output.cpp + ../../../source_io/output.cpp ) \ No newline at end of file diff --git a/source/source_cell/module_symmetry/symmetry.h b/source/source_cell/module_symmetry/symmetry.h index 36f380acac..c87493d0c3 100644 --- a/source/source_cell/module_symmetry/symmetry.h +++ b/source/source_cell/module_symmetry/symmetry.h @@ -6,7 +6,7 @@ #include "source_base/timer.h" #include "source_base/mathzone.h" #include "source_base/constants.h" -#include "module_io/output.h" +#include "source_io/output.h" #include "symmetry_basic.h" namespace ModuleSymmetry diff --git a/source/source_cell/pseudo.h b/source/source_cell/pseudo.h index 8613a49252..45f321a4eb 100644 --- a/source/source_cell/pseudo.h +++ b/source/source_cell/pseudo.h @@ -2,7 +2,7 @@ #define PSEUDO_H #include "source_base/global_function.h" -#include "module_io/output.h" +#include "source_io/output.h" //----------------------------------------- // read in pseudopotentials diff --git a/source/source_cell/test/CMakeLists.txt b/source/source_cell/test/CMakeLists.txt index 9d4b68a7c8..7d1a2ab8c2 100644 --- a/source/source_cell/test/CMakeLists.txt +++ b/source/source_cell/test/CMakeLists.txt @@ -41,40 +41,40 @@ AddTest( TARGET MODULE_CELL_read_pp LIBS parameter ${math_libs} base device SOURCES read_pp_test.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp - ../../module_io/output.cpp + ../../source_io/output.cpp ) AddTest( TARGET MODULE_CELL_pseudo_nc LIBS parameter ${math_libs} base device SOURCES pseudo_nc_test.cpp ../pseudo.cpp ../atom_pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_pp_vwr.cpp - ../read_pp_blps.cpp ../../module_io/output.cpp + ../read_pp_blps.cpp ../../source_io/output.cpp ) AddTest( TARGET MODULE_CELL_atom_pseudo LIBS parameter ${math_libs} base device SOURCES atom_pseudo_test.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp - ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp + ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/output.cpp ) AddTest( TARGET MODULE_CELL_atom_spec LIBS parameter ${math_libs} base device SOURCES atom_spec_test.cpp ../atom_spec.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp - ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp + ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/output.cpp ) AddTest( TARGET MODULE_CELL_klist_test LIBS parameter ${math_libs} base device symmetry - SOURCES klist_test.cpp ../klist.cpp ../parallel_kpoints.cpp ../../module_io/output.cpp ../k_vector_utils.cpp + SOURCES klist_test.cpp ../klist.cpp ../parallel_kpoints.cpp ../../source_io/output.cpp ../k_vector_utils.cpp ) AddTest( TARGET MODULE_CELL_klist_test_para1 LIBS parameter ${math_libs} base device symmetry - SOURCES klist_test_para.cpp ../klist.cpp ../parallel_kpoints.cpp ../../module_io/output.cpp ../k_vector_utils.cpp + SOURCES klist_test_para.cpp ../klist.cpp ../parallel_kpoints.cpp ../../source_io/output.cpp ../k_vector_utils.cpp ) add_test(NAME MODULE_CELL_klist_test_para4 @@ -109,26 +109,26 @@ 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 ../../source_estate/cal_ux.cpp + SOURCES unitcell_test.cpp ../../source_io/output.cpp ../../source_estate/cal_ux.cpp ) AddTest( TARGET MODULE_CELL_unitcell_test_readpp LIBS parameter ${math_libs} base device cell_info - SOURCES unitcell_test_readpp.cpp ../../module_io/output.cpp + SOURCES unitcell_test_readpp.cpp ../../source_io/output.cpp ) AddTest( TARGET MODULE_CELL_unitcell_test_para LIBS parameter ${math_libs} base device cell_info - SOURCES unitcell_test_para.cpp ../../module_io/output.cpp + SOURCES unitcell_test_para.cpp ../../source_io/output.cpp ) AddTest( TARGET MODULE_CELL_unitcell_test_setupcell LIBS parameter ${math_libs} base device cell_info - SOURCES unitcell_test_setupcell.cpp ../../module_io/output.cpp + SOURCES unitcell_test_setupcell.cpp ../../source_io/output.cpp ) add_test(NAME MODULE_CELL_unitcell_test_parallel diff --git a/source/source_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp index fca0e33d4f..8e1d4235e8 100644 --- a/source/source_cell/test/klist_test.cpp +++ b/source/source_cell/test/klist_test.cpp @@ -15,7 +15,7 @@ #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 "source_io/berryphase.h" #include "module_parameter/parameter.h" #undef private #include "source_base/mathzone.h" diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp index 0097a53aaf..de7a8e89e7 100644 --- a/source/source_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -22,7 +22,7 @@ #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 "source_io/berryphase.h" #undef private bool berryphase::berry_phase_flag = false; diff --git a/source/source_cell/test_pw/CMakeLists.txt b/source/source_cell/test_pw/CMakeLists.txt index 8ff881f204..1776bf38c2 100644 --- a/source/source_cell/test_pw/CMakeLists.txt +++ b/source/source_cell/test_pw/CMakeLists.txt @@ -13,7 +13,7 @@ AddTest( SOURCES unitcell_test_pw.cpp ../unitcell.cpp ../read_atoms.cpp ../atom_spec.cpp ../update_cell.cpp ../bcast_cell.cpp ../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 + ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/output.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 diff --git a/source/source_cell/unitcell.h b/source/source_cell/unitcell.h index c68788ce41..7e1b3ecb1e 100644 --- a/source/source_cell/unitcell.h +++ b/source/source_cell/unitcell.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_estate/magnetism.h" -#include "module_io/output.h" +#include "source_io/output.h" #include "module_symmetry/symmetry.h" #ifdef __LCAO diff --git a/source/source_esolver/esolver_dm2rho.cpp b/source/source_esolver/esolver_dm2rho.cpp index 904b7f3c7a..d83ecac37e 100644 --- a/source/source_esolver/esolver_dm2rho.cpp +++ b/source/source_esolver/esolver_dm2rho.cpp @@ -4,12 +4,12 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.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" -#include "module_io/cube_io.h" -#include "module_io/io_npz.h" -#include "module_io/print_info.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_io/cube_io.h" +#include "source_io/io_npz.h" +#include "source_io/print_info.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_dp.cpp b/source/source_esolver/esolver_dp.cpp index 169242a4f9..8804eb4bf2 100644 --- a/source/source_esolver/esolver_dp.cpp +++ b/source/source_esolver/esolver_dp.cpp @@ -21,8 +21,8 @@ #include "source_base/parallel_common.h" #include "source_base/timer.h" -#include "module_io/output_log.h" -#include "module_io/cif_io.h" +#include "source_io/output_log.h" +#include "source_io/cif_io.h" #include #include diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index 68b7d1e453..27366412db 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -7,20 +7,20 @@ #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" -#include "module_io/json_output/init_info.h" -#include "module_io/json_output/output_info.h" -#include "module_io/output_log.h" -#include "module_io/print_info.h" -#include "module_io/rhog_io.h" -#include "module_io/write_elecstat_pot.h" -#include "module_io/write_elf.h" +#include "source_io/cif_io.h" +#include "source_io/cube_io.h" +#include "source_io/json_output/init_info.h" +#include "source_io/json_output/output_info.h" +#include "source_io/output_log.h" +#include "source_io/print_info.h" +#include "source_io/rhog_io.h" +#include "source_io/write_elecstat_pot.h" +#include "source_io/write_elf.h" #include "module_parameter/parameter.h" #include "source_cell/k_vector_utils.h" #ifdef USE_LIBXC -#include "module_io/write_libxc_r.h" +#include "source_io/write_libxc_r.h" #endif namespace ModuleESolver diff --git a/source/source_esolver/esolver_gets.cpp b/source/source_esolver/esolver_gets.cpp index 0f0432cca2..2f9d253a04 100644 --- a/source/source_esolver/esolver_gets.cpp +++ b/source/source_esolver/esolver_gets.cpp @@ -4,12 +4,12 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.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" -#include "module_io/cal_r_overlap_R.h" -#include "module_io/print_info.h" -#include "module_io/write_HS_R.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_io/cal_r_overlap_R.h" +#include "source_io/print_info.h" +#include "source_io/write_HS_R.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index 81397e2565..eaa69eb93b 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -7,23 +7,23 @@ #include "source_base/global_variable.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" -#include "module_hamilt_lcao/module_dftu/dftu.h" +#include "source_lcao/module_dftu/dftu.h" #include "source_cell/cal_atoms_info.h" #include "source_estate/elecstate_print.h" #include "source_hamilt/module_xc/xc_functional.h" #include "source_hsolver/hsolver.h" -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" // for NSCF calculations of band structures -#include "module_io/nscf_band.h" +#include "source_io/nscf_band.h" // for output log information -#include "module_io/output_log.h" -#include "module_io/print_info.h" -#include "module_io/write_eig_occ.h" +#include "source_io/output_log.h" +#include "source_io/print_info.h" +#include "source_io/write_eig_occ.h" // for jason output information -#include "module_io/json_output/init_info.h" -#include "module_io/json_output/output_info.h" +#include "source_io/json_output/init_info.h" +#include "source_io/json_output/output_info.h" diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 483ae23d5a..5f6e80b301 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -1,6 +1,6 @@ #include "esolver_ks_lcao.h" -#include "module_io/write_proj_band_lcao.h" // projcted band structure +#include "source_io/write_proj_band_lcao.h" // projcted band structure #include "source_base/formatter.h" #include "source_base/global_variable.h" @@ -8,54 +8,54 @@ #include "source_estate/elecstate_tools.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" -#include "module_io/cal_ldos.h" -#include "module_io/cube_io.h" -#include "module_io/io_dmk.h" -#include "module_io/io_npz.h" -#include "module_io/output_dmk.h" -#include "module_io/output_log.h" -#include "module_io/output_mat_sparse.h" -#include "module_io/output_mulliken.h" -#include "module_io/output_sk.h" -#include "module_io/read_wfc_nao.h" -#include "module_io/to_qo.h" -#include "module_io/to_wannier90_lcao.h" -#include "module_io/to_wannier90_lcao_in_pw.h" -#include "module_io/write_HS.h" -#include "module_io/write_elecstat_pot.h" +#include "source_lcao/module_deltaspin/spin_constrain.h" +#include "source_lcao/module_dftu/dftu.h" +#include "source_io/berryphase.h" +#include "source_io/cal_ldos.h" +#include "source_io/cube_io.h" +#include "source_io/io_dmk.h" +#include "source_io/io_npz.h" +#include "source_io/output_dmk.h" +#include "source_io/output_log.h" +#include "source_io/output_mat_sparse.h" +#include "source_io/output_mulliken.h" +#include "source_io/output_sk.h" +#include "source_io/read_wfc_nao.h" +#include "source_io/to_qo.h" +#include "source_io/to_wannier90_lcao.h" +#include "source_io/to_wannier90_lcao_in_pw.h" +#include "source_io/write_HS.h" +#include "source_io/write_elecstat_pot.h" #include "module_parameter/parameter.h" // be careful of hpp, there may be multiple definitions of functions, 20250302, mohan -#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp" -#include "module_io/write_eband_terms.hpp" -#include "module_io/write_vxc.hpp" -#include "module_io/write_vxc_r.hpp" +#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_io/write_eband_terms.hpp" +#include "source_io/write_vxc.hpp" +#include "source_io/write_vxc_r.hpp" #include "source_base/global_function.h" #include "source_cell/module_neighbor/sltk_grid_driver.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 "source_lcao/hamilt_lcaodft/LCAO_domain.h" // need DeePKS_init +#include "source_lcao/module_dftu/dftu.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/print_info.h" +#include "source_io/print_info.h" #include #ifdef __MLALGO -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" -#include "module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks_interface.h" #endif //-----force& stress------------------- -#include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" +#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h" //-----HSolver ElecState Hamilt-------- #include "source_estate/elecstate_lcao.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" // test RDMFT diff --git a/source/source_esolver/esolver_ks_lcao.h b/source/source_esolver/esolver_ks_lcao.h index 43a180104f..dac29246d1 100644 --- a/source/source_esolver/esolver_ks_lcao.h +++ b/source/source_esolver/esolver_ks_lcao.h @@ -4,20 +4,20 @@ #include "esolver_ks.h" // for adjacent atoms -#include "module_hamilt_lcao/hamilt_lcaodft/record_adj.h" +#include "source_lcao/hamilt_lcaodft/record_adj.h" // for NAO basis #include "source_basis/module_nao/two_center_bundle.h" // for grid integration -#include "module_hamilt_lcao/module_gint/gint_gamma.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_hamilt_lcao/module_gint/temp_gint/gint.h" -#include "module_hamilt_lcao/module_gint/temp_gint/gint_info.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/temp_gint/gint.h" +#include "source_lcao/module_gint/temp_gint/gint_info.h" // for DeePKS #ifdef __MLALGO -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" #endif // for EXX diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index f116b0d801..8c71cc2df2 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -1,10 +1,10 @@ #include "esolver_ks_lcao_tddft.h" -#include "module_io/cal_r_overlap_R.h" -#include "module_io/dipole_io.h" -#include "module_io/td_current_io.h" -#include "module_io/write_HS.h" -#include "module_io/write_HS_R.h" +#include "source_io/cal_r_overlap_R.h" +#include "source_io/dipole_io.h" +#include "source_io/td_current_io.h" +#include "source_io/write_HS.h" +#include "source_io/write_HS_R.h" #include "source_estate/elecstate_tools.h" //--------------temporary---------------------------- @@ -17,21 +17,21 @@ #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 "source_lcao/module_tddft/evolve_elec.h" +#include "source_lcao/module_tddft/td_velocity.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/print_info.h" +#include "source_io/print_info.h" //-----HSolver ElecState Hamilt-------- #include "source_estate/cal_ux.h" #include "source_estate/elecstate_lcao.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" #include "module_parameter/parameter.h" #include "source_psi/psi.h" //-----force& stress------------------- -#include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" +#include "source_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 d3a7780c68..26bd770dc2 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.h +++ b/source/source_esolver/esolver_ks_lcao_tddft.h @@ -3,7 +3,7 @@ #include "esolver_ks.h" #include "esolver_ks_lcao.h" #include "source_base/scalapack_connector.h" // Cpxgemr2d -#include "module_hamilt_lcao/hamilt_lcaodft/record_adj.h" +#include "source_lcao/hamilt_lcaodft/record_adj.h" #include "source_psi/psi.h" namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 1bcec24b20..2af53bbb88 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -1,8 +1,8 @@ #include "esolver_ks_lcaopw.h" #include "source_pw/hamilt_pwdft/elecond.h" -#include "module_io/input_conv.h" -#include "module_io/output_log.h" +#include "source_io/input_conv.h" +#include "source_io/output_log.h" #include @@ -11,7 +11,7 @@ #include "source_estate/occupy.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_io/print_info.h" //-----force------------------- #include "source_pw/hamilt_pwdft/forces.h" //-----stress------------------ @@ -25,20 +25,20 @@ #include "source_hsolver/hsolver_lcaopw.h" #include "source_hsolver/kernels/dngvd_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_io/berryphase.h" -#include "module_io/numerical_basis.h" -#include "module_io/numerical_descriptor.h" -#include "module_io/to_wannier90_pw.h" -#include "module_io/winput.h" -#include "module_io/write_elecstat_pot.h" -#include "module_io/write_wfc_r.h" +#include "source_io/berryphase.h" +#include "source_io/numerical_basis.h" +#include "source_io/numerical_descriptor.h" +#include "source_io/to_wannier90_pw.h" +#include "source_io/winput.h" +#include "source_io/write_elecstat_pot.h" +#include "source_io/write_wfc_r.h" #include "module_parameter/parameter.h" #include #include #include #ifdef __LCAO -#include "module_io/write_vxc_lip.hpp" +#include "source_io/write_vxc_lip.hpp" #endif namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index 6897af8211..559bb593a4 100644 --- a/source/source_esolver/esolver_ks_pw.cpp +++ b/source/source_esolver/esolver_ks_pw.cpp @@ -11,8 +11,8 @@ #include "source_estate/module_charge/symmetry_rho.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_lcao/module_deltaspin/spin_constrain.h" +#include "source_lcao/module_dftu/dftu.h" #include "source_pw/hamilt_pwdft/elecond.h" #include "source_pw/hamilt_pwdft/forces.h" #include "source_pw/hamilt_pwdft/hamilt_pw.h" @@ -21,23 +21,23 @@ #include "source_hsolver/diago_iter_assist.h" #include "source_hsolver/hsolver_pw.h" #include "source_hsolver/kernels/dngvd_op.h" -#include "module_io/berryphase.h" -#include "module_io/cal_ldos.h" -#include "module_io/get_pchg_pw.h" -#include "module_io/get_wf_pw.h" -#include "module_io/numerical_basis.h" -#include "module_io/numerical_descriptor.h" -#include "module_io/to_wannier90_pw.h" -#include "module_io/winput.h" -#include "module_io/write_dos_pw.h" -#include "module_io/write_wfc_pw.h" -#include "module_io/write_wfc_r.h" +#include "source_io/berryphase.h" +#include "source_io/cal_ldos.h" +#include "source_io/get_pchg_pw.h" +#include "source_io/get_wf_pw.h" +#include "source_io/numerical_basis.h" +#include "source_io/numerical_descriptor.h" +#include "source_io/to_wannier90_pw.h" +#include "source_io/winput.h" +#include "source_io/write_dos_pw.h" +#include "source_io/write_wfc_pw.h" +#include "source_io/write_wfc_r.h" #include "module_parameter/parameter.h" #include #ifdef __MLALGO -#include "module_io/write_mlkedf_descriptors.h" +#include "source_io/write_mlkedf_descriptors.h" #endif #include diff --git a/source/source_esolver/esolver_lj.cpp b/source/source_esolver/esolver_lj.cpp index 996d4095b5..963dc2dda4 100644 --- a/source/source_esolver/esolver_lj.cpp +++ b/source/source_esolver/esolver_lj.cpp @@ -2,8 +2,8 @@ #include "module_parameter/parameter.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_io/output_log.h" -#include "module_io/cif_io.h" +#include "source_io/output_log.h" +#include "source_io/cif_io.h" namespace ModuleESolver diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index afc1ced462..0e60002cb4 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -1,15 +1,15 @@ #include "esolver_of.h" #include "module_parameter/parameter.h" -#include "module_io/cube_io.h" -#include "module_io/output_log.h" -#include "module_io/write_elecstat_pot.h" +#include "source_io/cube_io.h" +#include "source_io/output_log.h" +#include "source_io/write_elecstat_pot.h" //-----------temporary------------------------- #include "source_base/global_function.h" #include "source_estate/module_charge/symmetry_rho.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_io/print_info.h" #include "source_estate/cal_ux.h" //-----force------------------- #include "source_pw/hamilt_pwdft/forces.h" diff --git a/source/source_esolver/lcao_after_scf.cpp b/source/source_esolver/lcao_after_scf.cpp index c05c4c3318..c2cc359336 100644 --- a/source/source_esolver/lcao_after_scf.cpp +++ b/source/source_esolver/lcao_after_scf.cpp @@ -1,5 +1,5 @@ #include "esolver_ks_lcao.h" -#include "module_io/ctrl_output_lcao.h" +#include "source_io/ctrl_output_lcao.h" namespace ModuleESolver { diff --git a/source/source_esolver/lcao_before_scf.cpp b/source/source_esolver/lcao_before_scf.cpp index 0e7142d4a9..5469d8aaed 100644 --- a/source/source_esolver/lcao_before_scf.cpp +++ b/source/source_esolver/lcao_before_scf.cpp @@ -1,35 +1,35 @@ #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" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/module_dftu/dftu.h" #include "source_pw/hamilt_pwdft/global.h" // #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_io/berryphase.h" -#include "module_io/get_pchg_lcao.h" -#include "module_io/get_wf_lcao.h" -#include "module_io/io_npz.h" -#include "module_io/to_wannier90_lcao.h" -#include "module_io/to_wannier90_lcao_in_pw.h" -#include "module_io/write_HS_R.h" +#include "source_io/berryphase.h" +#include "source_io/get_pchg_lcao.h" +#include "source_io/get_wf_lcao.h" +#include "source_io/io_npz.h" +#include "source_io/to_wannier90_lcao.h" +#include "source_io/to_wannier90_lcao_in_pw.h" +#include "source_io/write_HS_R.h" #include "module_parameter/parameter.h" #include "source_estate/elecstate_tools.h" #ifdef __MLALGO -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" #endif #include "source_base/formatter.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" -#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" -#include "module_io/cube_io.h" -#include "module_io/write_elecstat_pot.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_deltaspin/spin_constrain.h" +#include "source_io/cube_io.h" +#include "source_io/write_elecstat_pot.h" #ifdef __EXX -#include "module_io/restart_exx_csr.h" +#include "source_io/restart_exx_csr.h" #endif namespace ModuleESolver diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index 702c0ab49b..47add916ef 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -1,39 +1,39 @@ -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "module_hamilt_lcao/module_dftu/dftu.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/module_dftu/dftu.h" #include "source_esolver/esolver_ks_lcao.h" #include "source_estate/cal_ux.h" #include "source_estate/module_charge/symmetry_rho.h" #include "source_pw/hamilt_pwdft/global.h" // -#include "module_io/berryphase.h" -#include "module_io/get_pchg_lcao.h" -#include "module_io/get_wf_lcao.h" -#include "module_io/to_wannier90_lcao.h" -#include "module_io/to_wannier90_lcao_in_pw.h" -#include "module_io/write_HS_R.h" +#include "source_io/berryphase.h" +#include "source_io/get_pchg_lcao.h" +#include "source_io/get_wf_lcao.h" +#include "source_io/to_wannier90_lcao.h" +#include "source_io/to_wannier90_lcao_in_pw.h" +#include "source_io/write_HS_R.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #ifdef __MLALGO -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" #endif -#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" -#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" -#include "module_io/read_wfc_nao.h" -#include "module_io/write_elecstat_pot.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_deltaspin/spin_constrain.h" +#include "source_io/read_wfc_nao.h" +#include "source_io/write_elecstat_pot.h" #include "source_base/formatter.h" #include "source_estate/elecstate_lcao.h" #include "source_estate/module_dm/cal_dm_psi.h" #ifdef __EXX -#include "module_io/restart_exx_csr.h" +#include "source_io/restart_exx_csr.h" #endif // mohan add 2025-03-06 -#include "module_io/cal_test.h" +#include "source_io/cal_test.h" namespace ModuleESolver { diff --git a/source/source_esolver/pw_others.cpp b/source/source_esolver/pw_others.cpp index db0caa92d4..37bd3d3efc 100644 --- a/source/source_esolver/pw_others.cpp +++ b/source/source_esolver/pw_others.cpp @@ -2,8 +2,8 @@ #include "source_base/global_variable.h" #include "source_pw/hamilt_pwdft/elecond.h" -#include "module_io/input_conv.h" -#include "module_io/output_log.h" +#include "source_io/input_conv.h" +#include "source_io/output_log.h" #include @@ -12,7 +12,7 @@ #include "source_estate/occupy.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_io/print_info.h" //-----force------------------- #include "source_pw/hamilt_pwdft/forces.h" //-----stress------------------ @@ -27,13 +27,13 @@ #include "source_hsolver/hsolver_pw.h" #include "source_hsolver/kernels/dngvd_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "module_io/berryphase.h" -#include "module_io/numerical_basis.h" -#include "module_io/numerical_descriptor.h" -#include "module_io/to_wannier90_pw.h" -#include "module_io/winput.h" -#include "module_io/write_elecstat_pot.h" -#include "module_io/write_wfc_r.h" +#include "source_io/berryphase.h" +#include "source_io/numerical_basis.h" +#include "source_io/numerical_descriptor.h" +#include "source_io/to_wannier90_pw.h" +#include "source_io/winput.h" +#include "source_io/write_elecstat_pot.h" +#include "source_io/write_wfc_r.h" #include "module_parameter/parameter.h" #include @@ -41,7 +41,7 @@ #include "source_base/formatter.h" // mohan add 2025-03-06 -#include "module_io/cal_test.h" +#include "source_io/cal_test.h" namespace ModuleESolver { diff --git a/source/source_esolver/pw_setup.cpp b/source/source_esolver/pw_setup.cpp index 3478fc5724..14fb66347e 100644 --- a/source/source_esolver/pw_setup.cpp +++ b/source/source_esolver/pw_setup.cpp @@ -3,7 +3,7 @@ // To get POOL_WORLD #include "source_base/parallel_comm.h" // Print information -#include "module_io/print_info.h" +#include "source_io/print_info.h" void ModuleESolver::pw_setup(const Input_para& inp, const UnitCell& ucell, diff --git a/source/source_esolver/test/CMakeLists.txt b/source/source_esolver/test/CMakeLists.txt index 3f2fe5772e..c1e94abb70 100644 --- a/source/source_esolver/test/CMakeLists.txt +++ b/source/source_esolver/test/CMakeLists.txt @@ -6,5 +6,5 @@ install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) AddTest( TARGET esolver_dp_test LIBS parameter ${math_libs} base device - SOURCES esolver_dp_test.cpp ../esolver_dp.cpp ../../module_io/cif_io.cpp ../../module_io/output_log.cpp + SOURCES esolver_dp_test.cpp ../esolver_dp.cpp ../../source_io/cif_io.cpp ../../source_io/output_log.cpp ) diff --git a/source/source_estate/elecstate_energy_terms.cpp b/source/source_estate/elecstate_energy_terms.cpp index ce75d18104..73abe5f17b 100644 --- a/source/source_estate/elecstate_energy_terms.cpp +++ b/source/source_estate/elecstate_energy_terms.cpp @@ -2,9 +2,9 @@ #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" +#include "source_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deltaspin/spin_constrain.h" +#include "source_lcao/module_dftu/dftu.h" namespace elecstate { diff --git a/source/source_estate/elecstate_lcao.cpp b/source/source_estate/elecstate_lcao.cpp index f18e87ac51..eb40d91750 100644 --- a/source/source_estate/elecstate_lcao.cpp +++ b/source/source_estate/elecstate_lcao.cpp @@ -4,12 +4,12 @@ #include "source_base/timer.h" #include "source_estate/module_dm/cal_dm_psi.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_lcao/module_deltaspin/spin_constrain.h" +#include "source_lcao/module_gint/grid_technique.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" -#include "module_hamilt_lcao/module_gint/temp_gint/gint_interface.h" +#include "source_lcao/module_gint/temp_gint/gint_interface.h" #include diff --git a/source/source_estate/elecstate_lcao.h b/source/source_estate/elecstate_lcao.h index ef12feef03..b56ec31f18 100644 --- a/source/source_estate/elecstate_lcao.h +++ b/source/source_estate/elecstate_lcao.h @@ -3,8 +3,8 @@ #include "elecstate.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 "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include diff --git a/source/source_estate/elecstate_lcao_cal_tau.cpp b/source/source_estate/elecstate_lcao_cal_tau.cpp index d07aeba678..331decda40 100644 --- a/source/source_estate/elecstate_lcao_cal_tau.cpp +++ b/source/source_estate/elecstate_lcao_cal_tau.cpp @@ -1,5 +1,5 @@ #include "elecstate_lcao.h" -#include "module_hamilt_lcao/module_gint/temp_gint/gint_interface.h" +#include "source_lcao/module_gint/temp_gint/gint_interface.h" #include "source_base/timer.h" diff --git a/source/source_estate/elecstate_print.cpp b/source/source_estate/elecstate_print.cpp index bc90c4c884..4e70931487 100644 --- a/source/source_estate/elecstate_print.cpp +++ b/source/source_estate/elecstate_print.cpp @@ -6,7 +6,7 @@ #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" #include "module_parameter/parameter.h" #include "occupy.h" namespace elecstate diff --git a/source/source_estate/module_charge/charge_extra.cpp b/source/source_estate/module_charge/charge_extra.cpp index b0e5a94ee7..345a34b723 100644 --- a/source/source_estate/module_charge/charge_extra.cpp +++ b/source/source_estate/module_charge/charge_extra.cpp @@ -4,7 +4,7 @@ #include "source_base/global_variable.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" Charge_Extra::Charge_Extra() { diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index 83f547d97e..43a98be12b 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -14,9 +14,9 @@ #include "source_estate/magnetism.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" +#include "source_io/cube_io.h" +#include "source_io/rhog_io.h" +#include "source_io/read_wf2rho_pw.h" void Charge::init_rho(elecstate::efermi& eferm_iout, const UnitCell& ucell, diff --git a/source/source_estate/module_dm/density_matrix.h b/source/source_estate/module_dm/density_matrix.h index 8e41508dcf..d672dc8c04 100644 --- a/source/source_estate/module_dm/density_matrix.h +++ b/source/source_estate/module_dm/density_matrix.h @@ -4,8 +4,8 @@ #include #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/hamilt_lcaodft/record_adj.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/record_adj.h" +#include "source_lcao/module_hcontainer/hcontainer.h" namespace elecstate { diff --git a/source/source_estate/module_dm/test/CMakeLists.txt b/source/source_estate/module_dm/test/CMakeLists.txt index ce22060667..1c4365cdb3 100644 --- a/source/source_estate/module_dm/test/CMakeLists.txt +++ b/source/source_estate/module_dm/test/CMakeLists.txt @@ -12,20 +12,20 @@ AddTest( TARGET dm_io_test_serial LIBS parameter ${math_libs} base device cell_info SOURCES test_dm_io.cpp ../density_matrix.cpp ../density_matrix_io.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/base_matrix.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/hcontainer.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/atom_pair.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp - ${ABACUS_SOURCE_DIR}/module_io/output.cpp + ${ABACUS_SOURCE_DIR}/source_io/output.cpp ) AddTest( TARGET dm_constructor_test LIBS parameter ${math_libs} base device SOURCES test_dm_constructor.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/base_matrix.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/hcontainer.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/atom_pair.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp ) @@ -33,9 +33,9 @@ AddTest( TARGET dm_init_test LIBS parameter ${math_libs} base device SOURCES test_dm_R_init.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/base_matrix.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/hcontainer.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/atom_pair.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp ) @@ -43,8 +43,8 @@ AddTest( TARGET dm_cal_DMR_test LIBS parameter ${math_libs} base device SOURCES test_cal_dm_R.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/base_matrix.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/hcontainer.cpp - ${ABACUS_SOURCE_DIR}/module_hamilt_lcao/module_hcontainer/atom_pair.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp + ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp ) diff --git a/source/source_estate/module_dm/test/test_cal_dm_R.cpp b/source/source_estate/module_dm/test/test_cal_dm_R.cpp index 1ddd805094..585cded191 100644 --- a/source/source_estate/module_dm/test/test_cal_dm_R.cpp +++ b/source/source_estate/module_dm/test/test_cal_dm_R.cpp @@ -3,7 +3,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_cell/klist.h" /************************************************ diff --git a/source/source_estate/module_dm/test/test_cal_dmk_psi.cpp b/source/source_estate/module_dm/test/test_cal_dmk_psi.cpp index f2b300354b..689f4f3792 100644 --- a/source/source_estate/module_dm/test/test_cal_dmk_psi.cpp +++ b/source/source_estate/module_dm/test/test_cal_dmk_psi.cpp @@ -3,7 +3,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_cell/klist.h" /************************************************ diff --git a/source/source_estate/module_dm/test/test_dm_R_init.cpp b/source/source_estate/module_dm/test/test_dm_R_init.cpp index 43b5db8e7d..4f6fe102af 100644 --- a/source/source_estate/module_dm/test/test_dm_R_init.cpp +++ b/source/source_estate/module_dm/test/test_dm_R_init.cpp @@ -4,7 +4,7 @@ #include "gtest/gtest.h" #define private public #include "source_estate/module_dm/density_matrix.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_cell/klist.h" #undef private /************************************************ diff --git a/source/source_estate/module_dm/test/test_dm_constructor.cpp b/source/source_estate/module_dm/test/test_dm_constructor.cpp index caa079f7df..f82abf8676 100644 --- a/source/source_estate/module_dm/test/test_dm_constructor.cpp +++ b/source/source_estate/module_dm/test/test_dm_constructor.cpp @@ -3,7 +3,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_cell/klist.h" /************************************************ * unit test of DensityMatrix constructor diff --git a/source/source_estate/module_dm/test/tmp_mocks.cpp b/source/source_estate/module_dm/test/tmp_mocks.cpp index da34c62139..126261d1f6 100644 --- a/source/source_estate/module_dm/test/tmp_mocks.cpp +++ b/source/source_estate/module_dm/test/tmp_mocks.cpp @@ -107,7 +107,7 @@ Grid_Driver::~Grid_Driver() } // mock Record_adj -#include "module_hamilt_lcao/hamilt_lcaodft/record_adj.h" +#include "source_lcao/hamilt_lcaodft/record_adj.h" Record_adj::Record_adj() { } diff --git a/source/source_estate/module_pot/H_TDDFT_pw.cpp b/source/source_estate/module_pot/H_TDDFT_pw.cpp index bd008b1626..1fae700031 100644 --- a/source/source_estate/module_pot/H_TDDFT_pw.cpp +++ b/source/source_estate/module_pot/H_TDDFT_pw.cpp @@ -3,9 +3,9 @@ #include "source_base/constants.h" #include "source_base/math_integral.h" #include "source_base/timer.h" -#include "module_hamilt_lcao/module_tddft/evolve_elec.h" +#include "source_lcao/module_tddft/evolve_elec.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/input_conv.h" +#include "source_io/input_conv.h" #include "module_parameter/parameter.h" namespace elecstate diff --git a/source/source_estate/module_pot/H_TDDFT_pw.h b/source/source_estate/module_pot/H_TDDFT_pw.h index d1dc718530..f3c2ed2216 100644 --- a/source/source_estate/module_pot/H_TDDFT_pw.h +++ b/source/source_estate/module_pot/H_TDDFT_pw.h @@ -1,7 +1,7 @@ #ifndef H_TDDFT_PW_H #define H_TDDFT_PW_H -#include "module_io/input_conv.h" +#include "source_io/input_conv.h" #include "module_parameter/parameter.h" // PARAM.globalv.global_readin_dir, PARAM.inp.mdp.md_restart #include "pot_base.h" diff --git a/source/source_estate/test/CMakeLists.txt b/source/source_estate/test/CMakeLists.txt index 92e7a95264..2cdcecaef8 100644 --- a/source/source_estate/test/CMakeLists.txt +++ b/source/source_estate/test/CMakeLists.txt @@ -81,7 +81,7 @@ AddTest( TARGET charge_test LIBS parameter ${math_libs} planewave_serial base device cell_info SOURCES charge_test.cpp ../module_charge/charge.cpp - ../../module_io/output.cpp + ../../source_io/output.cpp ) AddTest( @@ -90,14 +90,14 @@ AddTest( SOURCES charge_mixing_test.cpp ../module_charge/charge_mixing.cpp ../module_charge/charge_mixing_dmr.cpp ../module_charge/charge_mixing_residual.cpp ../module_charge/charge_mixing_preconditioner.cpp ../module_charge/charge_mixing_rho.cpp - ../module_charge/charge_mixing_uspp.cpp ../../module_io/output.cpp + ../module_charge/charge_mixing_uspp.cpp ../../source_io/output.cpp ) AddTest( TARGET charge_extra LIBS parameter ${math_libs} base device cell_info - SOURCES charge_extra_test.cpp ../module_charge/charge_extra.cpp ../../module_io/read_cube.cpp ../../module_io/write_cube.cpp - ../../module_io/output.cpp + SOURCES charge_extra_test.cpp ../module_charge/charge_extra.cpp ../../source_io/read_cube.cpp ../../source_io/write_cube.cpp + ../../source_io/output.cpp ) endif() \ No newline at end of file diff --git a/source/module_io/CMakeLists.txt b/source/source_io/CMakeLists.txt similarity index 100% rename from source/module_io/CMakeLists.txt rename to source/source_io/CMakeLists.txt diff --git a/source/module_io/berryphase.cpp b/source/source_io/berryphase.cpp similarity index 100% rename from source/module_io/berryphase.cpp rename to source/source_io/berryphase.cpp diff --git a/source/module_io/berryphase.h b/source/source_io/berryphase.h similarity index 100% rename from source/module_io/berryphase.h rename to source/source_io/berryphase.h diff --git a/source/module_io/bessel_basis.cpp b/source/source_io/bessel_basis.cpp similarity index 100% rename from source/module_io/bessel_basis.cpp rename to source/source_io/bessel_basis.cpp diff --git a/source/module_io/bessel_basis.h b/source/source_io/bessel_basis.h similarity index 98% rename from source/module_io/bessel_basis.h rename to source/source_io/bessel_basis.h index 41a701d7a8..4fe1ab015d 100644 --- a/source/module_io/bessel_basis.h +++ b/source/source_io/bessel_basis.h @@ -23,7 +23,7 @@ class Bessel_Basis /// @brief Initialization of Bessel function related matrices. /// @details Used for a specific group of C4 coefficients. 2021-01-04, mohan added a new input parameter lmax_in, if we only generate numerical atomic orbitals based on spherical Bessel functions, lmax_in = ucell.lmax. However, if we want to generate Spherical Bessel functions (SBF) for descriptor, then the lmax_in is controlled by user. - /// @note This function is called in module_io/numerical_basis.cpp and module_io/numerical_descriptor.cpp + /// @note This function is called in source_io/numerical_basis.cpp and source_io/numerical_descriptor.cpp /// @param start_from_file whether read C4 coefficients stored in external files /// @param ecutwfc cutoff for numerical atomic orbitals /// @param ntype atom types diff --git a/source/module_io/binstream.cpp b/source/source_io/binstream.cpp similarity index 100% rename from source/module_io/binstream.cpp rename to source/source_io/binstream.cpp diff --git a/source/module_io/binstream.h b/source/source_io/binstream.h similarity index 100% rename from source/module_io/binstream.h rename to source/source_io/binstream.h diff --git a/source/module_io/cal_dos.cpp b/source/source_io/cal_dos.cpp similarity index 100% rename from source/module_io/cal_dos.cpp rename to source/source_io/cal_dos.cpp diff --git a/source/module_io/cal_dos.h b/source/source_io/cal_dos.h similarity index 100% rename from source/module_io/cal_dos.h rename to source/source_io/cal_dos.h diff --git a/source/module_io/cal_ldos.cpp b/source/source_io/cal_ldos.cpp similarity index 99% rename from source/module_io/cal_ldos.cpp rename to source/source_io/cal_ldos.cpp index 4826e65cc0..5338435aaf 100644 --- a/source/module_io/cal_ldos.cpp +++ b/source/source_io/cal_ldos.cpp @@ -3,7 +3,7 @@ #include "cal_dos.h" #include "cube_io.h" #include "source_estate/module_dm/cal_dm_psi.h" -#include "module_hamilt_lcao/module_gint/temp_gint/gint_interface.h" +#include "source_lcao/module_gint/temp_gint/gint_interface.h" #include diff --git a/source/module_io/cal_ldos.h b/source/source_io/cal_ldos.h similarity index 100% rename from source/module_io/cal_ldos.h rename to source/source_io/cal_ldos.h diff --git a/source/module_io/cal_mlkedf_descriptors.cpp b/source/source_io/cal_mlkedf_descriptors.cpp similarity index 100% rename from source/module_io/cal_mlkedf_descriptors.cpp rename to source/source_io/cal_mlkedf_descriptors.cpp diff --git a/source/module_io/cal_mlkedf_descriptors.h b/source/source_io/cal_mlkedf_descriptors.h similarity index 100% rename from source/module_io/cal_mlkedf_descriptors.h rename to source/source_io/cal_mlkedf_descriptors.h diff --git a/source/module_io/cal_pLpR.cpp b/source/source_io/cal_pLpR.cpp similarity index 99% rename from source/module_io/cal_pLpR.cpp rename to source/source_io/cal_pLpR.cpp index 5739d2b4b7..1dc6fc269b 100644 --- a/source/module_io/cal_pLpR.cpp +++ b/source/source_io/cal_pLpR.cpp @@ -11,7 +11,7 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "module_parameter/parameter.h" -#include "module_io/cal_pLpR.h" +#include "source_io/cal_pLpR.h" #include "source_base/formatter.h" #include "source_base/parallel_common.h" /** diff --git a/source/module_io/cal_pLpR.h b/source/source_io/cal_pLpR.h similarity index 100% rename from source/module_io/cal_pLpR.h rename to source/source_io/cal_pLpR.h diff --git a/source/module_io/cal_pdos_gamma.cpp b/source/source_io/cal_pdos_gamma.cpp similarity index 99% rename from source/module_io/cal_pdos_gamma.cpp rename to source/source_io/cal_pdos_gamma.cpp index 8741f79a46..bf15f7551c 100644 --- a/source/module_io/cal_pdos_gamma.cpp +++ b/source/source_io/cal_pdos_gamma.cpp @@ -7,7 +7,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" void ModuleIO::cal_pdos( const psi::Psi* psi, diff --git a/source/module_io/cal_pdos_gamma.h b/source/source_io/cal_pdos_gamma.h similarity index 100% rename from source/module_io/cal_pdos_gamma.h rename to source/source_io/cal_pdos_gamma.h diff --git a/source/module_io/cal_pdos_multik.cpp b/source/source_io/cal_pdos_multik.cpp similarity index 99% rename from source/module_io/cal_pdos_multik.cpp rename to source/source_io/cal_pdos_multik.cpp index 52bedb7b02..e41f09cd4f 100644 --- a/source/module_io/cal_pdos_multik.cpp +++ b/source/source_io/cal_pdos_multik.cpp @@ -7,7 +7,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" void ModuleIO::cal_pdos( const psi::Psi>* psi, diff --git a/source/module_io/cal_pdos_multik.h b/source/source_io/cal_pdos_multik.h similarity index 100% rename from source/module_io/cal_pdos_multik.h rename to source/source_io/cal_pdos_multik.h diff --git a/source/module_io/cal_r_overlap_R.cpp b/source/source_io/cal_r_overlap_R.cpp similarity index 100% rename from source/module_io/cal_r_overlap_R.cpp rename to source/source_io/cal_r_overlap_R.cpp diff --git a/source/module_io/cal_r_overlap_R.h b/source/source_io/cal_r_overlap_R.h similarity index 91% rename from source/module_io/cal_r_overlap_R.h rename to source/source_io/cal_r_overlap_R.h index 058a8c35b7..f3d39d6a87 100644 --- a/source/module_io/cal_r_overlap_R.h +++ b/source/source_io/cal_r_overlap_R.h @@ -11,9 +11,9 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h" +#include "source_lcao/hamilt_lcaodft/center2_orb.h" #include "single_R_io.h" #include diff --git a/source/module_io/cal_test.cpp b/source/source_io/cal_test.cpp similarity index 100% rename from source/module_io/cal_test.cpp rename to source/source_io/cal_test.cpp diff --git a/source/module_io/cal_test.h b/source/source_io/cal_test.h similarity index 100% rename from source/module_io/cal_test.h rename to source/source_io/cal_test.h diff --git a/source/module_io/cif_io.cpp b/source/source_io/cif_io.cpp similarity index 99% rename from source/module_io/cif_io.cpp rename to source/source_io/cif_io.cpp index 8b69a04ac3..c06ecb7033 100644 --- a/source/module_io/cif_io.cpp +++ b/source/source_io/cif_io.cpp @@ -3,7 +3,7 @@ #include #include #include "source_base/formatter.h" -#include "module_io/cif_io.h" +#include "source_io/cif_io.h" #include #include #include "source_base/tool_quit.h" diff --git a/source/module_io/cif_io.h b/source/source_io/cif_io.h similarity index 99% rename from source/module_io/cif_io.h rename to source/source_io/cif_io.h index 0e70aa99be..538a04a678 100644 --- a/source/module_io/cif_io.h +++ b/source/source_io/cif_io.h @@ -65,7 +65,7 @@ namespace ModuleIO * ... * NOTE1: only keys in table will have value with length larger than 1, otherwise all words will be * saved in the only element in std::vector. For example please see unittest of this - * class at source/module_io/test/cif_io_test.cpp. + * class at source/source_io/test/cif_io_test.cpp. * NOTE2: One should note that for some cif files, the number will be in the format like * "0.00000000(1)", which means the uncertainty of the number is 1 in the last digit. * In this case, user should be careful to convert the string to double by its own. diff --git a/source/module_io/csr_reader.cpp b/source/source_io/csr_reader.cpp similarity index 100% rename from source/module_io/csr_reader.cpp rename to source/source_io/csr_reader.cpp diff --git a/source/module_io/csr_reader.h b/source/source_io/csr_reader.h similarity index 100% rename from source/module_io/csr_reader.h rename to source/source_io/csr_reader.h diff --git a/source/module_io/ctrl_output_fp.cpp b/source/source_io/ctrl_output_fp.cpp similarity index 97% rename from source/module_io/ctrl_output_fp.cpp rename to source/source_io/ctrl_output_fp.cpp index 9bae1f7888..9f0a7edba5 100644 --- a/source/module_io/ctrl_output_fp.cpp +++ b/source/source_io/ctrl_output_fp.cpp @@ -1,4 +1,4 @@ -#include "module_io/ctrl_output_fp.h" // use ctrl_output_fp() +#include "source_io/ctrl_output_fp.h" // use ctrl_output_fp() namespace ModuleIO { diff --git a/source/module_io/ctrl_output_fp.h b/source/source_io/ctrl_output_fp.h similarity index 100% rename from source/module_io/ctrl_output_fp.h rename to source/source_io/ctrl_output_fp.h diff --git a/source/module_io/ctrl_output_lcao.cpp b/source/source_io/ctrl_output_lcao.cpp similarity index 93% rename from source/module_io/ctrl_output_lcao.cpp rename to source/source_io/ctrl_output_lcao.cpp index f7bff57de7..6cab6b94ab 100644 --- a/source/module_io/ctrl_output_lcao.cpp +++ b/source/source_io/ctrl_output_lcao.cpp @@ -1,34 +1,34 @@ #include #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 "source_io/ctrl_output_lcao.h" // use ctrl_output_lcao() +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO #include "source_hamilt/hamilt.h" // use Hamilt // functions -#include "module_io/write_dos_lcao.h" // use ModuleIO::write_dos_lcao() -#include "module_io/write_dmr.h" // use ModuleIO::write_dmr() -#include "module_io/io_dmk.h" // use ModuleIO::write_dmk() -#include "module_io/write_HS.h" // use ModuleIO::write_hsk() -#include "module_io/write_wfc_nao.h" // use ModuleIO::write_wfc_nao() -#include "module_io/output_mat_sparse.h" // use ModuleIO::output_mat_sparse() -#include "module_io/output_mulliken.h" // use cal_mag() -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" // use hamilt::EkineticNew -#include "module_io/cal_pLpR.h" // use AngularMomentumCalculator() -#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" // use spinconstrain::SpinConstrain -#include "module_io/berryphase.h" // use berryphase -#include "module_io/to_wannier90_lcao.h" // use toWannier90_LCAO -#include "module_io/to_wannier90_lcao_in_pw.h" // use toWannier90_LCAO_IN_PW +#include "source_io/write_dos_lcao.h" // use ModuleIO::write_dos_lcao() +#include "source_io/write_dmr.h" // use ModuleIO::write_dmr() +#include "source_io/io_dmk.h" // use ModuleIO::write_dmk() +#include "source_io/write_HS.h" // use ModuleIO::write_hsk() +#include "source_io/write_wfc_nao.h" // use ModuleIO::write_wfc_nao() +#include "source_io/output_mat_sparse.h" // use ModuleIO::output_mat_sparse() +#include "source_io/output_mulliken.h" // use cal_mag() +#include "source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" // use hamilt::EkineticNew +#include "source_io/cal_pLpR.h" // use AngularMomentumCalculator() +#include "source_lcao/module_deltaspin/spin_constrain.h" // use spinconstrain::SpinConstrain +#include "source_io/berryphase.h" // use berryphase +#include "source_io/to_wannier90_lcao.h" // use toWannier90_LCAO +#include "source_io/to_wannier90_lcao_in_pw.h" // use toWannier90_LCAO_IN_PW #ifdef __MLALGO -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" -#include "module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks_interface.h" #endif #ifdef __EXX #include "module_ri/Exx_LRI_interface.h" // use EXX codes #include "module_ri/RPA_LRI.h" // use RPA code #endif #include "module_rdmft/rdmft.h" // use RDMFT codes -#include "module_io/to_qo.h" // use toQO +#include "source_io/to_qo.h" // use toQO namespace ModuleIO { diff --git a/source/module_io/ctrl_output_lcao.h b/source/source_io/ctrl_output_lcao.h similarity index 91% rename from source/module_io/ctrl_output_lcao.h rename to source/source_io/ctrl_output_lcao.h index 75a565225a..0d596e8ae2 100644 --- a/source/module_io/ctrl_output_lcao.h +++ b/source/source_io/ctrl_output_lcao.h @@ -7,9 +7,9 @@ #include "source_cell/klist.h" // use K_Vectors #include "source_estate/elecstate_lcao.h" // use elecstate::ElecStateLCAO #include "source_psi/psi.h" // use Psi -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO +#include "source_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 +#include "source_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 "source_pw/hamilt_pwdft/structure_factor.h" // use Structure_Factor #include "module_rdmft/rdmft.h" // use RDMFT codes diff --git a/source/module_io/cube_io.h b/source/source_io/cube_io.h similarity index 100% rename from source/module_io/cube_io.h rename to source/source_io/cube_io.h diff --git a/source/module_io/dipole_io.h b/source/source_io/dipole_io.h similarity index 100% rename from source/module_io/dipole_io.h rename to source/source_io/dipole_io.h diff --git a/source/module_io/fR_overlap.cpp b/source/source_io/fR_overlap.cpp similarity index 100% rename from source/module_io/fR_overlap.cpp rename to source/source_io/fR_overlap.cpp diff --git a/source/module_io/fR_overlap.h b/source/source_io/fR_overlap.h similarity index 96% rename from source/module_io/fR_overlap.h rename to source/source_io/fR_overlap.h index 1f400724f4..0a4fee089e 100644 --- a/source/module_io/fR_overlap.h +++ b/source/source_io/fR_overlap.h @@ -6,7 +6,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_base/math_lebedev_laikov.h" diff --git a/source/module_io/file_reader.cpp b/source/source_io/file_reader.cpp similarity index 100% rename from source/module_io/file_reader.cpp rename to source/source_io/file_reader.cpp diff --git a/source/module_io/file_reader.h b/source/source_io/file_reader.h similarity index 100% rename from source/module_io/file_reader.h rename to source/source_io/file_reader.h diff --git a/source/module_io/filename.cpp b/source/source_io/filename.cpp similarity index 100% rename from source/module_io/filename.cpp rename to source/source_io/filename.cpp diff --git a/source/module_io/filename.h b/source/source_io/filename.h similarity index 100% rename from source/module_io/filename.h rename to source/source_io/filename.h diff --git a/source/module_io/get_pchg_lcao.cpp b/source/source_io/get_pchg_lcao.cpp similarity index 99% rename from source/module_io/get_pchg_lcao.cpp rename to source/source_io/get_pchg_lcao.cpp index b8b84f3125..5888e5b5f0 100644 --- a/source/module_io/get_pchg_lcao.cpp +++ b/source/source_io/get_pchg_lcao.cpp @@ -1,6 +1,6 @@ #include "get_pchg_lcao.h" -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/module_dm/cal_dm_psi.h" diff --git a/source/module_io/get_pchg_lcao.h b/source/source_io/get_pchg_lcao.h similarity index 97% rename from source/module_io/get_pchg_lcao.h rename to source/source_io/get_pchg_lcao.h index 6819fc3470..1c34219ade 100644 --- a/source/module_io/get_pchg_lcao.h +++ b/source/source_io/get_pchg_lcao.h @@ -1,8 +1,8 @@ #ifndef GET_PCHG_LCAO_H #define GET_PCHG_LCAO_H -#include "module_hamilt_lcao/module_gint/gint_gamma.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include "source_cell/klist.h" #include "source_estate/module_dm/density_matrix.h" diff --git a/source/module_io/get_pchg_pw.h b/source/source_io/get_pchg_pw.h similarity index 100% rename from source/module_io/get_pchg_pw.h rename to source/source_io/get_pchg_pw.h diff --git a/source/module_io/get_wf_lcao.cpp b/source/source_io/get_wf_lcao.cpp similarity index 99% rename from source/module_io/get_wf_lcao.cpp rename to source/source_io/get_wf_lcao.cpp index 039b2231de..65dea13203 100644 --- a/source/module_io/get_wf_lcao.cpp +++ b/source/source_io/get_wf_lcao.cpp @@ -1,7 +1,7 @@ #include "get_wf_lcao.h" -#include "module_io/cube_io.h" -#include "module_io/write_wfc_pw.h" +#include "source_io/cube_io.h" +#include "source_io/write_wfc_pw.h" #include "source_base/memory.h" Get_wf_lcao::Get_wf_lcao(const elecstate::ElecState* pes) diff --git a/source/module_io/get_wf_lcao.h b/source/source_io/get_wf_lcao.h similarity index 97% rename from source/module_io/get_wf_lcao.h rename to source/source_io/get_wf_lcao.h index 2e2e7ab4c2..b182e352bd 100644 --- a/source/module_io/get_wf_lcao.h +++ b/source/source_io/get_wf_lcao.h @@ -1,8 +1,8 @@ #ifndef GET_WF_LCAO_H #define GET_WF_LCAO_H -#include "module_hamilt_lcao/module_gint/gint_gamma.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include "source_estate/elecstate.h" class Get_wf_lcao diff --git a/source/module_io/get_wf_pw.h b/source/source_io/get_wf_pw.h similarity index 100% rename from source/module_io/get_wf_pw.h rename to source/source_io/get_wf_pw.h diff --git a/source/module_io/input_conv.cpp b/source/source_io/input_conv.cpp similarity index 98% rename from source/module_io/input_conv.cpp rename to source/source_io/input_conv.cpp index 209c1ea53e..4f4e6cbfd1 100644 --- a/source/module_io/input_conv.cpp +++ b/source/source_io/input_conv.cpp @@ -1,4 +1,4 @@ -#include "module_io/input_conv.h" +#include "source_io/input_conv.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" @@ -7,10 +7,10 @@ #include "source_estate/occupy.h" #include "source_hamilt/module_surchem/surchem.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/berryphase.h" +#include "source_io/berryphase.h" #include "module_parameter/parameter.h" -#include "module_relax/ions_move_basic.h" -#include "module_relax/lattice_change_basic.h" +#include "source_relax/ions_move_basic.h" +#include "source_relax/lattice_change_basic.h" #include @@ -18,13 +18,13 @@ #include "module_ri/exx_abfs-jle.h" #endif -#include "module_hamilt_lcao/module_dftu/dftu.h" +#include "source_lcao/module_dftu/dftu.h" #ifdef __LCAO #include "source_basis/module_ao/ORB_read.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" +#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h" +#include "source_lcao/module_tddft/evolve_elec.h" +#include "source_lcao/module_tddft/td_velocity.h" #endif #ifdef __PEXSI #include "source_hsolver/module_pexsi/pexsi_solver.h" @@ -41,7 +41,7 @@ #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" +#include "source_md/md_func.h" #ifdef __LCAO std::vector Input_Conv::convert_units(std::string params, double c) { diff --git a/source/module_io/input_conv.h b/source/source_io/input_conv.h similarity index 98% rename from source/module_io/input_conv.h rename to source/source_io/input_conv.h index d60cc59780..58f8db919e 100644 --- a/source/module_io/input_conv.h +++ b/source/source_io/input_conv.h @@ -29,7 +29,7 @@ void tmp_convert(); /** * @brief Pass the data members from the INPUT instance(defined in - * module_io/input.cpp) to GlobalV and GlobalC. + * source_io/input.cpp) to GlobalV and GlobalC. */ void Convert(); diff --git a/source/module_io/input_item.h b/source/source_io/input_item.h similarity index 100% rename from source/module_io/input_item.h rename to source/source_io/input_item.h diff --git a/source/module_io/io_dmk.cpp b/source/source_io/io_dmk.cpp similarity index 99% rename from source/module_io/io_dmk.cpp rename to source/source_io/io_dmk.cpp index a52971e1a2..3881a67924 100644 --- a/source/module_io/io_dmk.cpp +++ b/source/source_io/io_dmk.cpp @@ -1,4 +1,4 @@ -#include "module_io/io_dmk.h" +#include "source_io/io_dmk.h" #include "source_base/parallel_common.h" #include "source_base/scalapack_connector.h" diff --git a/source/module_io/io_dmk.h b/source/source_io/io_dmk.h similarity index 100% rename from source/module_io/io_dmk.h rename to source/source_io/io_dmk.h diff --git a/source/module_io/io_npz.cpp b/source/source_io/io_npz.cpp similarity index 99% rename from source/module_io/io_npz.cpp rename to source/source_io/io_npz.cpp index 3d3f80dff4..d64e392db5 100644 --- a/source/module_io/io_npz.cpp +++ b/source/source_io/io_npz.cpp @@ -7,7 +7,7 @@ #ifdef __MPI #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #endif #ifdef __USECNPY diff --git a/source/module_io/io_npz.h b/source/source_io/io_npz.h similarity index 89% rename from source/module_io/io_npz.h rename to source/source_io/io_npz.h index 98567f789c..60eadc4674 100644 --- a/source/module_io/io_npz.h +++ b/source/source_io/io_npz.h @@ -3,7 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/unitcell.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_io/json_output/CMakeLists.txt b/source/source_io/json_output/CMakeLists.txt similarity index 100% rename from source/module_io/json_output/CMakeLists.txt rename to source/source_io/json_output/CMakeLists.txt diff --git a/source/module_io/json_output/abacusjson.cpp b/source/source_io/json_output/abacusjson.cpp similarity index 100% rename from source/module_io/json_output/abacusjson.cpp rename to source/source_io/json_output/abacusjson.cpp diff --git a/source/module_io/json_output/abacusjson.h b/source/source_io/json_output/abacusjson.h similarity index 100% rename from source/module_io/json_output/abacusjson.h rename to source/source_io/json_output/abacusjson.h diff --git a/source/module_io/json_output/general_info.cpp b/source/source_io/json_output/general_info.cpp similarity index 100% rename from source/module_io/json_output/general_info.cpp rename to source/source_io/json_output/general_info.cpp diff --git a/source/module_io/json_output/general_info.h b/source/source_io/json_output/general_info.h similarity index 100% rename from source/module_io/json_output/general_info.h rename to source/source_io/json_output/general_info.h diff --git a/source/module_io/json_output/init_info.cpp b/source/source_io/json_output/init_info.cpp similarity index 100% rename from source/module_io/json_output/init_info.cpp rename to source/source_io/json_output/init_info.cpp diff --git a/source/module_io/json_output/init_info.h b/source/source_io/json_output/init_info.h similarity index 100% rename from source/module_io/json_output/init_info.h rename to source/source_io/json_output/init_info.h diff --git a/source/module_io/json_output/json_node.h b/source/source_io/json_output/json_node.h similarity index 100% rename from source/module_io/json_output/json_node.h rename to source/source_io/json_output/json_node.h diff --git a/source/module_io/json_output/output_info.cpp b/source/source_io/json_output/output_info.cpp similarity index 100% rename from source/module_io/json_output/output_info.cpp rename to source/source_io/json_output/output_info.cpp diff --git a/source/module_io/json_output/output_info.h b/source/source_io/json_output/output_info.h similarity index 100% rename from source/module_io/json_output/output_info.h rename to source/source_io/json_output/output_info.h diff --git a/source/module_io/json_output/readin_info.cpp b/source/source_io/json_output/readin_info.cpp similarity index 100% rename from source/module_io/json_output/readin_info.cpp rename to source/source_io/json_output/readin_info.cpp diff --git a/source/module_io/json_output/readin_info.h b/source/source_io/json_output/readin_info.h similarity index 100% rename from source/module_io/json_output/readin_info.h rename to source/source_io/json_output/readin_info.h diff --git a/source/module_io/json_output/test/CMakeLists.txt b/source/source_io/json_output/test/CMakeLists.txt similarity index 100% rename from source/module_io/json_output/test/CMakeLists.txt rename to source/source_io/json_output/test/CMakeLists.txt diff --git a/source/module_io/json_output/test/para_json_test.cpp b/source/source_io/json_output/test/para_json_test.cpp similarity index 99% rename from source/module_io/json_output/test/para_json_test.cpp rename to source/source_io/json_output/test/para_json_test.cpp index 26d04e2b0a..a7f5b955b4 100644 --- a/source/module_io/json_output/test/para_json_test.cpp +++ b/source/source_io/json_output/test/para_json_test.cpp @@ -6,7 +6,7 @@ #include "../init_info.h" #include "../readin_info.h" #include "module_parameter/parameter.h" -#include "module_io/para_json.h" +#include "source_io/para_json.h" #include "source_main/version.h" #undef private /************************************************ diff --git a/source/module_io/nscf_band.cpp b/source/source_io/nscf_band.cpp similarity index 100% rename from source/module_io/nscf_band.cpp rename to source/source_io/nscf_band.cpp diff --git a/source/module_io/nscf_band.h b/source/source_io/nscf_band.h similarity index 100% rename from source/module_io/nscf_band.h rename to source/source_io/nscf_band.h diff --git a/source/module_io/nscf_fermi_surf.cpp b/source/source_io/nscf_fermi_surf.cpp similarity index 100% rename from source/module_io/nscf_fermi_surf.cpp rename to source/source_io/nscf_fermi_surf.cpp diff --git a/source/module_io/nscf_fermi_surf.h b/source/source_io/nscf_fermi_surf.h similarity index 100% rename from source/module_io/nscf_fermi_surf.h rename to source/source_io/nscf_fermi_surf.h diff --git a/source/module_io/numerical_basis.cpp b/source/source_io/numerical_basis.cpp similarity index 99% rename from source/module_io/numerical_basis.cpp rename to source/source_io/numerical_basis.cpp index b4c02984a6..531f902530 100644 --- a/source/module_io/numerical_basis.cpp +++ b/source/source_io/numerical_basis.cpp @@ -10,7 +10,7 @@ #include "source_base/vector3.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/numerical_basis_jyjy.h" +#include "source_io/numerical_basis_jyjy.h" #include "winput.h" #include diff --git a/source/module_io/numerical_basis.h b/source/source_io/numerical_basis.h similarity index 100% rename from source/module_io/numerical_basis.h rename to source/source_io/numerical_basis.h diff --git a/source/module_io/numerical_basis_jyjy.cpp b/source/source_io/numerical_basis_jyjy.cpp similarity index 99% rename from source/module_io/numerical_basis_jyjy.cpp rename to source/source_io/numerical_basis_jyjy.cpp index 86ad20582d..63599e5133 100644 --- a/source/module_io/numerical_basis_jyjy.cpp +++ b/source/source_io/numerical_basis_jyjy.cpp @@ -1,4 +1,4 @@ -#include "module_io/numerical_basis_jyjy.h" +#include "source_io/numerical_basis_jyjy.h" #include "source_base/matrix3.h" #include "source_base/vector3.h" diff --git a/source/module_io/numerical_basis_jyjy.h b/source/source_io/numerical_basis_jyjy.h similarity index 100% rename from source/module_io/numerical_basis_jyjy.h rename to source/source_io/numerical_basis_jyjy.h diff --git a/source/module_io/numerical_descriptor.cpp b/source/source_io/numerical_descriptor.cpp similarity index 100% rename from source/module_io/numerical_descriptor.cpp rename to source/source_io/numerical_descriptor.cpp diff --git a/source/module_io/numerical_descriptor.h b/source/source_io/numerical_descriptor.h similarity index 100% rename from source/module_io/numerical_descriptor.h rename to source/source_io/numerical_descriptor.h diff --git a/source/module_io/orb_io.cpp b/source/source_io/orb_io.cpp similarity index 99% rename from source/module_io/orb_io.cpp rename to source/source_io/orb_io.cpp index 14f58db5d1..8a615b9a3c 100644 --- a/source/module_io/orb_io.cpp +++ b/source/source_io/orb_io.cpp @@ -1,4 +1,4 @@ -#include "module_io/orb_io.h" +#include "source_io/orb_io.h" #include "source_base/tool_quit.h" #ifdef __MPI #include "source_base/parallel_common.h" diff --git a/source/module_io/orb_io.h b/source/source_io/orb_io.h similarity index 100% rename from source/module_io/orb_io.h rename to source/source_io/orb_io.h diff --git a/source/module_io/output.cpp b/source/source_io/output.cpp similarity index 100% rename from source/module_io/output.cpp rename to source/source_io/output.cpp diff --git a/source/module_io/output.h b/source/source_io/output.h similarity index 100% rename from source/module_io/output.h rename to source/source_io/output.h diff --git a/source/module_io/output_dmk.cpp b/source/source_io/output_dmk.cpp similarity index 92% rename from source/module_io/output_dmk.cpp rename to source/source_io/output_dmk.cpp index 087f82a615..e4b78d3098 100644 --- a/source/module_io/output_dmk.cpp +++ b/source/source_io/output_dmk.cpp @@ -1,4 +1,4 @@ -#include "module_io/output_dmk.h" +#include "source_io/output_dmk.h" namespace ModuleIO { diff --git a/source/module_io/output_dmk.h b/source/source_io/output_dmk.h similarity index 100% rename from source/module_io/output_dmk.h rename to source/source_io/output_dmk.h diff --git a/source/module_io/output_log.cpp b/source/source_io/output_log.cpp similarity index 100% rename from source/module_io/output_log.cpp rename to source/source_io/output_log.cpp diff --git a/source/module_io/output_log.h b/source/source_io/output_log.h similarity index 100% rename from source/module_io/output_log.h rename to source/source_io/output_log.h diff --git a/source/module_io/output_mat_sparse.cpp b/source/source_io/output_mat_sparse.cpp similarity index 97% rename from source/module_io/output_mat_sparse.cpp rename to source/source_io/output_mat_sparse.cpp index 5fac60103d..12d65edd61 100644 --- a/source/module_io/output_mat_sparse.cpp +++ b/source/source_io/output_mat_sparse.cpp @@ -1,7 +1,7 @@ #include "output_mat_sparse.h" -#include "module_io/cal_r_overlap_R.h" -#include "module_io/write_HS_R.h" +#include "source_io/cal_r_overlap_R.h" +#include "source_io/write_HS_R.h" namespace ModuleIO { diff --git a/source/module_io/output_mat_sparse.h b/source/source_io/output_mat_sparse.h similarity index 95% rename from source/module_io/output_mat_sparse.h rename to source/source_io/output_mat_sparse.h index e16f6f1927..065f510214 100644 --- a/source/module_io/output_mat_sparse.h +++ b/source/source_io/output_mat_sparse.h @@ -5,7 +5,7 @@ #include "source_basis/module_nao/two_center_bundle.h" #include "source_cell/klist.h" #include "source_hamilt/hamilt.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_k.h" namespace ModuleIO { diff --git a/source/module_io/output_mulliken.cpp b/source/source_io/output_mulliken.cpp similarity index 99% rename from source/module_io/output_mulliken.cpp rename to source/source_io/output_mulliken.cpp index 59d5d226a8..87ae62a002 100644 --- a/source/module_io/output_mulliken.cpp +++ b/source/source_io/output_mulliken.cpp @@ -1,4 +1,4 @@ -#include "module_io/output_mulliken.h" +#include "source_io/output_mulliken.h" #include "module_parameter/parameter.h" #include "source_base/formatter.h" diff --git a/source/module_io/output_mulliken.h b/source/source_io/output_mulliken.h similarity index 98% rename from source/module_io/output_mulliken.h rename to source/source_io/output_mulliken.h index a33bb26e97..3510bed295 100644 --- a/source/module_io/output_mulliken.h +++ b/source/source_io/output_mulliken.h @@ -5,10 +5,10 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/cell_index.h" #include "source_estate/elecstate_lcao.h" -#include "module_io/output_dmk.h" -#include "module_io/output_sk.h" +#include "source_io/output_dmk.h" +#include "source_io/output_sk.h" #include "source_base/formatter.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" #include #include diff --git a/source/module_io/output_sk.cpp b/source/source_io/output_sk.cpp similarity index 100% rename from source/module_io/output_sk.cpp rename to source/source_io/output_sk.cpp diff --git a/source/module_io/output_sk.h b/source/source_io/output_sk.h similarity index 90% rename from source/module_io/output_sk.h rename to source/source_io/output_sk.h index 8cdbfa827b..df4238d210 100644 --- a/source/module_io/output_sk.h +++ b/source/source_io/output_sk.h @@ -2,7 +2,7 @@ #define OUTPUT_SK_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" namespace ModuleIO { diff --git a/source/module_io/para_json.cpp b/source/source_io/para_json.cpp similarity index 100% rename from source/module_io/para_json.cpp rename to source/source_io/para_json.cpp diff --git a/source/module_io/para_json.h b/source/source_io/para_json.h similarity index 100% rename from source/module_io/para_json.h rename to source/source_io/para_json.h diff --git a/source/module_io/parse_args.cpp b/source/source_io/parse_args.cpp similarity index 96% rename from source/module_io/parse_args.cpp rename to source/source_io/parse_args.cpp index b279512e86..9d172e2469 100644 --- a/source/module_io/parse_args.cpp +++ b/source/source_io/parse_args.cpp @@ -3,7 +3,7 @@ #include #include -#include "module_io/read_input.h" +#include "source_io/read_input.h" #include "source_main/version.h" namespace ModuleIO diff --git a/source/module_io/parse_args.h b/source/source_io/parse_args.h similarity index 100% rename from source/module_io/parse_args.h rename to source/source_io/parse_args.h diff --git a/source/module_io/print_info.cpp b/source/source_io/print_info.cpp similarity index 100% rename from source/module_io/print_info.cpp rename to source/source_io/print_info.cpp diff --git a/source/module_io/print_info.h b/source/source_io/print_info.h similarity index 100% rename from source/module_io/print_info.h rename to source/source_io/print_info.h diff --git a/source/module_io/read_cube.cpp b/source/source_io/read_cube.cpp similarity index 99% rename from source/module_io/read_cube.cpp rename to source/source_io/read_cube.cpp index d38bf592bb..de80c9ab7f 100644 --- a/source/module_io/read_cube.cpp +++ b/source/source_io/read_cube.cpp @@ -1,4 +1,4 @@ -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" #include #include "source_pw/hamilt_pwdft/parallel_grid.h" #include // use std::memcpy diff --git a/source/module_io/read_exit_file.cpp b/source/source_io/read_exit_file.cpp similarity index 100% rename from source/module_io/read_exit_file.cpp rename to source/source_io/read_exit_file.cpp diff --git a/source/module_io/read_exit_file.h b/source/source_io/read_exit_file.h similarity index 100% rename from source/module_io/read_exit_file.h rename to source/source_io/read_exit_file.h diff --git a/source/module_io/read_input.cpp b/source/source_io/read_input.cpp similarity index 100% rename from source/module_io/read_input.cpp rename to source/source_io/read_input.cpp diff --git a/source/module_io/read_input.h b/source/source_io/read_input.h similarity index 100% rename from source/module_io/read_input.h rename to source/source_io/read_input.h diff --git a/source/module_io/read_input_item_deepks.cpp b/source/source_io/read_input_item_deepks.cpp similarity index 100% rename from source/module_io/read_input_item_deepks.cpp rename to source/source_io/read_input_item_deepks.cpp diff --git a/source/module_io/read_input_item_elec_stru.cpp b/source/source_io/read_input_item_elec_stru.cpp similarity index 100% rename from source/module_io/read_input_item_elec_stru.cpp rename to source/source_io/read_input_item_elec_stru.cpp diff --git a/source/module_io/read_input_item_exx_dftu.cpp b/source/source_io/read_input_item_exx_dftu.cpp similarity index 100% rename from source/module_io/read_input_item_exx_dftu.cpp rename to source/source_io/read_input_item_exx_dftu.cpp diff --git a/source/module_io/read_input_item_md.cpp b/source/source_io/read_input_item_md.cpp similarity index 100% rename from source/module_io/read_input_item_md.cpp rename to source/source_io/read_input_item_md.cpp diff --git a/source/module_io/read_input_item_model.cpp b/source/source_io/read_input_item_model.cpp similarity index 100% rename from source/module_io/read_input_item_model.cpp rename to source/source_io/read_input_item_model.cpp diff --git a/source/module_io/read_input_item_ofdft.cpp b/source/source_io/read_input_item_ofdft.cpp similarity index 100% rename from source/module_io/read_input_item_ofdft.cpp rename to source/source_io/read_input_item_ofdft.cpp diff --git a/source/module_io/read_input_item_other.cpp b/source/source_io/read_input_item_other.cpp similarity index 100% rename from source/module_io/read_input_item_other.cpp rename to source/source_io/read_input_item_other.cpp diff --git a/source/module_io/read_input_item_output.cpp b/source/source_io/read_input_item_output.cpp similarity index 100% rename from source/module_io/read_input_item_output.cpp rename to source/source_io/read_input_item_output.cpp diff --git a/source/module_io/read_input_item_postprocess.cpp b/source/source_io/read_input_item_postprocess.cpp similarity index 100% rename from source/module_io/read_input_item_postprocess.cpp rename to source/source_io/read_input_item_postprocess.cpp diff --git a/source/module_io/read_input_item_relax.cpp b/source/source_io/read_input_item_relax.cpp similarity index 100% rename from source/module_io/read_input_item_relax.cpp rename to source/source_io/read_input_item_relax.cpp diff --git a/source/module_io/read_input_item_sdft.cpp b/source/source_io/read_input_item_sdft.cpp similarity index 100% rename from source/module_io/read_input_item_sdft.cpp rename to source/source_io/read_input_item_sdft.cpp diff --git a/source/module_io/read_input_item_system.cpp b/source/source_io/read_input_item_system.cpp similarity index 100% rename from source/module_io/read_input_item_system.cpp rename to source/source_io/read_input_item_system.cpp diff --git a/source/module_io/read_input_item_tddft.cpp b/source/source_io/read_input_item_tddft.cpp similarity index 100% rename from source/module_io/read_input_item_tddft.cpp rename to source/source_io/read_input_item_tddft.cpp diff --git a/source/module_io/read_input_tool.h b/source/source_io/read_input_tool.h similarity index 100% rename from source/module_io/read_input_tool.h rename to source/source_io/read_input_tool.h diff --git a/source/module_io/read_set_globalv.cpp b/source/source_io/read_set_globalv.cpp similarity index 100% rename from source/module_io/read_set_globalv.cpp rename to source/source_io/read_set_globalv.cpp diff --git a/source/module_io/read_wf2rho_pw.cpp b/source/source_io/read_wf2rho_pw.cpp similarity index 99% rename from source/module_io/read_wf2rho_pw.cpp rename to source/source_io/read_wf2rho_pw.cpp index 9d2a69e7bc..84575193de 100644 --- a/source/module_io/read_wf2rho_pw.cpp +++ b/source/source_io/read_wf2rho_pw.cpp @@ -6,7 +6,7 @@ #include "source_estate/module_charge/symmetry_rho.h" #include "module_parameter/parameter.h" #include "source_estate/kernels/elecstate_op.h" -#include "module_io/filename.h" +#include "source_io/filename.h" void ModuleIO::read_wf2rho_pw( const ModulePW::PW_Basis_K* pw_wfc, diff --git a/source/module_io/read_wf2rho_pw.h b/source/source_io/read_wf2rho_pw.h similarity index 100% rename from source/module_io/read_wf2rho_pw.h rename to source/source_io/read_wf2rho_pw.h diff --git a/source/module_io/read_wfc_lcao.cpp b/source/source_io/read_wfc_lcao.cpp similarity index 99% rename from source/module_io/read_wfc_lcao.cpp rename to source/source_io/read_wfc_lcao.cpp index 3cb255574f..7738979aaa 100644 --- a/source/module_io/read_wfc_lcao.cpp +++ b/source/source_io/read_wfc_lcao.cpp @@ -1,4 +1,4 @@ -#include "module_io/read_wfc_lcao.h" +#include "source_io/read_wfc_lcao.h" #include "source_base/formatter.h" #include "source_base/tool_quit.h" diff --git a/source/module_io/read_wfc_lcao.h b/source/source_io/read_wfc_lcao.h similarity index 100% rename from source/module_io/read_wfc_lcao.h rename to source/source_io/read_wfc_lcao.h diff --git a/source/module_io/read_wfc_nao.cpp b/source/source_io/read_wfc_nao.cpp similarity index 99% rename from source/module_io/read_wfc_nao.cpp rename to source/source_io/read_wfc_nao.cpp index 40ec294295..0a7a62f5c2 100644 --- a/source/module_io/read_wfc_nao.cpp +++ b/source/source_io/read_wfc_nao.cpp @@ -2,11 +2,11 @@ #include "source_base/parallel_common.h" #include "source_base/timer.h" -#include "module_io/write_wfc_nao.h" +#include "source_io/write_wfc_nao.h" #include "write_wfc_nao.h" #include "source_base/scalapack_connector.h" -#include "module_io/filename.h" +#include "source_io/filename.h" void ModuleIO::read_wfc_nao_one_data(std::ifstream& ifs, double& data) { diff --git a/source/module_io/read_wfc_nao.h b/source/source_io/read_wfc_nao.h similarity index 100% rename from source/module_io/read_wfc_nao.h rename to source/source_io/read_wfc_nao.h diff --git a/source/module_io/read_wfc_pw.cpp b/source/source_io/read_wfc_pw.cpp similarity index 100% rename from source/module_io/read_wfc_pw.cpp rename to source/source_io/read_wfc_pw.cpp diff --git a/source/module_io/read_wfc_pw.h b/source/source_io/read_wfc_pw.h similarity index 100% rename from source/module_io/read_wfc_pw.h rename to source/source_io/read_wfc_pw.h diff --git a/source/module_io/restart.cpp b/source/source_io/restart.cpp similarity index 100% rename from source/module_io/restart.cpp rename to source/source_io/restart.cpp diff --git a/source/module_io/restart.h b/source/source_io/restart.h similarity index 100% rename from source/module_io/restart.h rename to source/source_io/restart.h diff --git a/source/module_io/restart_exx_csr.h b/source/source_io/restart_exx_csr.h similarity index 97% rename from source/module_io/restart_exx_csr.h rename to source/source_io/restart_exx_csr.h index cac38cf654..94edbd709b 100644 --- a/source/module_io/restart_exx_csr.h +++ b/source/source_io/restart_exx_csr.h @@ -35,4 +35,4 @@ namespace ModuleIO const UnitCell& ucell); } -#include "module_io/restart_exx_csr.hpp" \ No newline at end of file +#include "source_io/restart_exx_csr.hpp" \ No newline at end of file diff --git a/source/module_io/restart_exx_csr.hpp b/source/source_io/restart_exx_csr.hpp similarity index 98% rename from source/module_io/restart_exx_csr.hpp rename to source/source_io/restart_exx_csr.hpp index fa7c81297a..9292007f85 100644 --- a/source/module_io/restart_exx_csr.hpp +++ b/source/source_io/restart_exx_csr.hpp @@ -1,8 +1,8 @@ #pragma once -#include "module_io/restart_exx_csr.h" +#include "source_io/restart_exx_csr.h" #include "source_cell/unitcell.h" -#include "module_io/csr_reader.h" -#include "module_io/write_HS_sparse.h" +#include "source_io/csr_reader.h" +#include "source_io/write_HS_sparse.h" #include "module_ri/serialization_cereal.h" #include #include diff --git a/source/module_io/rhog_io.cpp b/source/source_io/rhog_io.cpp similarity index 100% rename from source/module_io/rhog_io.cpp rename to source/source_io/rhog_io.cpp diff --git a/source/module_io/rhog_io.h b/source/source_io/rhog_io.h similarity index 100% rename from source/module_io/rhog_io.h rename to source/source_io/rhog_io.h diff --git a/source/module_io/single_R_io.cpp b/source/source_io/single_R_io.cpp similarity index 100% rename from source/module_io/single_R_io.cpp rename to source/source_io/single_R_io.cpp diff --git a/source/module_io/single_R_io.h b/source/source_io/single_R_io.h similarity index 100% rename from source/module_io/single_R_io.h rename to source/source_io/single_R_io.h diff --git a/source/module_io/sparse_matrix.cpp b/source/source_io/sparse_matrix.cpp similarity index 100% rename from source/module_io/sparse_matrix.cpp rename to source/source_io/sparse_matrix.cpp diff --git a/source/module_io/sparse_matrix.h b/source/source_io/sparse_matrix.h similarity index 100% rename from source/module_io/sparse_matrix.h rename to source/source_io/sparse_matrix.h diff --git a/source/module_io/td_current_io.cpp b/source/source_io/td_current_io.cpp similarity index 98% rename from source/module_io/td_current_io.cpp rename to source/source_io/td_current_io.cpp index 5172c1eb0a..c9c1f6e9aa 100644 --- a/source/module_io/td_current_io.cpp +++ b/source/source_io/td_current_io.cpp @@ -9,9 +9,9 @@ #include "source_base/vector3.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" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/module_tddft/td_current.h" +#include "source_lcao/module_tddft/td_velocity.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" diff --git a/source/module_io/td_current_io.h b/source/source_io/td_current_io.h similarity index 100% rename from source/module_io/td_current_io.h rename to source/source_io/td_current_io.h diff --git a/source/module_io/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt similarity index 98% rename from source/module_io/test/CMakeLists.txt rename to source/source_io/test/CMakeLists.txt index d8b9f5f933..8815383f68 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/source_io/test/CMakeLists.txt @@ -153,7 +153,7 @@ AddTest( ../../source_cell/atom_spec.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/test/support/mock_unitcell.cpp - ../../module_hamilt_lcao/hamilt_lcaodft/center2_orb.cpp + ../../source_lcao/hamilt_lcaodft/center2_orb.cpp ../orb_io.cpp ) endif() @@ -186,7 +186,7 @@ AddTest( LIBS parameter base ${math_libs} device numerical_atomic_orbitals container orb SOURCES numerical_basis_test.cpp ../numerical_basis_jyjy.cpp - ../../module_hamilt_lcao/hamilt_lcaodft/center2_orb.cpp + ../../source_lcao/hamilt_lcaodft/center2_orb.cpp ../orb_io.cpp ) diff --git a/source/module_io/test/INPUTs b/source/source_io/test/INPUTs similarity index 100% rename from source/module_io/test/INPUTs rename to source/source_io/test/INPUTs diff --git a/source/module_io/test/bessel_basis_test.cpp b/source/source_io/test/bessel_basis_test.cpp similarity index 99% rename from source/module_io/test/bessel_basis_test.cpp rename to source/source_io/test/bessel_basis_test.cpp index 105d26d74a..b7de398d8f 100644 --- a/source/module_io/test/bessel_basis_test.cpp +++ b/source/source_io/test/bessel_basis_test.cpp @@ -1,4 +1,4 @@ -/// @details unit test for module_io/bessel_basis, not tested functions: readin_C4, allocate_C4 +/// @details unit test for source_io/bessel_basis, not tested functions: readin_C4, allocate_C4 #include #include @@ -159,7 +159,7 @@ std::vector operator*(const std::vector& x, const std::vector>> GenerateTableOne(const bool smooth } return TableOne; } -/// @brief Improved version of module_io/bessel_basis::readin_C4 and allocate_C4 functions, for generating C4 matrix but now with a higher speed on accessing elements +/// @brief Improved version of source_io/bessel_basis::readin_C4 and allocate_C4 functions, for generating C4 matrix but now with a higher speed on accessing elements /// @attention function will read in total number of chi-s both from file and from input, and assert that they are the same. It is also just a INCOMPLETE version, for a complete version, HTML parser library will be included and the other parameter, NumAtomType, will also be used for calibrating data. /// @param FileName name of external file where C4-stored file information is contained /// @param NumAtomType number of atom types diff --git a/source/module_io/test/binstream_test.cpp b/source/source_io/test/binstream_test.cpp similarity index 100% rename from source/module_io/test/binstream_test.cpp rename to source/source_io/test/binstream_test.cpp diff --git a/source/module_io/test/cal_dos_test.cpp b/source/source_io/test/cal_dos_test.cpp similarity index 99% rename from source/module_io/test/cal_dos_test.cpp rename to source/source_io/test/cal_dos_test.cpp index ba73be40ec..6395563986 100644 --- a/source/module_io/test/cal_dos_test.cpp +++ b/source/source_io/test/cal_dos_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" -#include "module_io/cal_dos.h" +#include "source_io/cal_dos.h" #include "source_base/global_variable.h" #include #ifdef __MPI diff --git a/source/module_io/test/cal_pLpR_test.cpp b/source/source_io/test/cal_pLpR_test.cpp similarity index 99% rename from source/module_io/test/cal_pLpR_test.cpp rename to source/source_io/test/cal_pLpR_test.cpp index b2d6de281d..40d5a976cc 100644 --- a/source/module_io/test/cal_pLpR_test.cpp +++ b/source/source_io/test/cal_pLpR_test.cpp @@ -4,7 +4,7 @@ #include #include -#include "module_io/cal_pLpR.h" +#include "source_io/cal_pLpR.h" #include "source_basis/module_nao/two_center_integrator.h" #include "source_basis/module_nao/radial_collection.h" #include "source_base/spherical_bessel_transformer.h" diff --git a/source/module_io/test/cif_io_test.cpp b/source/source_io/test/cif_io_test.cpp similarity index 99% rename from source/module_io/test/cif_io_test.cpp rename to source/source_io/test/cif_io_test.cpp index 7e6c3b7fae..c8323f4771 100644 --- a/source/module_io/test/cif_io_test.cpp +++ b/source/source_io/test/cif_io_test.cpp @@ -1,5 +1,5 @@ #include -#include "module_io/cif_io.h" +#include "source_io/cif_io.h" #include #include #include "source_base/formatter.h" diff --git a/source/module_io/test/csr_reader_test.cpp b/source/source_io/test/csr_reader_test.cpp similarity index 98% rename from source/module_io/test/csr_reader_test.cpp rename to source/source_io/test/csr_reader_test.cpp index ee2dcbd4f8..e42ad335c7 100644 --- a/source/module_io/test/csr_reader_test.cpp +++ b/source/source_io/test/csr_reader_test.cpp @@ -1,4 +1,4 @@ -#include "module_io/csr_reader.h" +#include "source_io/csr_reader.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/module_io/test/dos_test.h b/source/source_io/test/dos_test.h similarity index 100% rename from source/module_io/test/dos_test.h rename to source/source_io/test/dos_test.h diff --git a/source/module_io/test/file_reader_test.cpp b/source/source_io/test/file_reader_test.cpp similarity index 98% rename from source/module_io/test/file_reader_test.cpp rename to source/source_io/test/file_reader_test.cpp index 0824e76e98..a9479b6d4b 100644 --- a/source/module_io/test/file_reader_test.cpp +++ b/source/source_io/test/file_reader_test.cpp @@ -1,4 +1,4 @@ -#include "module_io/file_reader.h" +#include "source_io/file_reader.h" #include diff --git a/source/module_io/test/for_testing_input_conv.h b/source/source_io/test/for_testing_input_conv.h similarity index 94% rename from source/module_io/test/for_testing_input_conv.h rename to source/source_io/test/for_testing_input_conv.h index b1c3372b2f..b47ee84c92 100644 --- a/source/module_io/test/for_testing_input_conv.h +++ b/source/source_io/test/for_testing_input_conv.h @@ -10,20 +10,20 @@ #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" -#include "module_hamilt_lcao/module_tddft/td_velocity.h" +#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h" +#include "source_lcao/module_dftu/dftu.h" +#include "source_lcao/module_tddft/evolve_elec.h" +#include "source_lcao/module_tddft/td_velocity.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" -#include "module_md/md_func.h" -#include "module_relax/bfgs_basic.h" -#include "module_relax/ions_move_basic.h" -#include "module_relax/ions_move_cg.h" -#include "module_relax/lattice_change_basic.h" +#include "source_io/berryphase.h" +#include "source_io/restart.h" +#include "source_md/md_func.h" +#include "source_relax/bfgs_basic.h" +#include "source_relax/ions_move_basic.h" +#include "source_relax/ions_move_cg.h" +#include "source_relax/lattice_change_basic.h" #ifdef __PEXSI #include "source_hsolver/module_pexsi/pexsi_solver.h" #endif diff --git a/source/module_io/test/for_testing_klist.h b/source/source_io/test/for_testing_klist.h similarity index 97% rename from source/module_io/test/for_testing_klist.h rename to source/source_io/test/for_testing_klist.h index d0eabf1d12..69ddd3681b 100644 --- a/source/module_io/test/for_testing_klist.h +++ b/source/source_io/test/for_testing_klist.h @@ -14,7 +14,7 @@ #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 "source_io/berryphase.h" bool berryphase::berry_phase_flag=0; diff --git a/source/module_io/test/io_dmk_test.cpp b/source/source_io/test/io_dmk_test.cpp similarity index 99% rename from source/module_io/test/io_dmk_test.cpp rename to source/source_io/test/io_dmk_test.cpp index 15b7323bd7..f330607956 100644 --- a/source/module_io/test/io_dmk_test.cpp +++ b/source/source_io/test/io_dmk_test.cpp @@ -1,4 +1,4 @@ -#include "module_io/io_dmk.h" +#include "source_io/io_dmk.h" #define private public #include "module_parameter/parameter.h" diff --git a/source/module_io/test/numerical_basis_test.cpp b/source/source_io/test/numerical_basis_test.cpp similarity index 99% rename from source/module_io/test/numerical_basis_test.cpp rename to source/source_io/test/numerical_basis_test.cpp index acbac630aa..75f4205cd3 100644 --- a/source/module_io/test/numerical_basis_test.cpp +++ b/source/source_io/test/numerical_basis_test.cpp @@ -1,7 +1,7 @@ #include "source_base/math_sphbes.h" #include "source_base/matrix3.h" #include "source_base/vector3.h" -#include "module_io/numerical_basis_jyjy.h" +#include "source_io/numerical_basis_jyjy.h" #include "gtest/gtest.h" diff --git a/source/module_io/test/orb_io_test.cpp b/source/source_io/test/orb_io_test.cpp similarity index 99% rename from source/module_io/test/orb_io_test.cpp rename to source/source_io/test/orb_io_test.cpp index a9621f6a81..fb26f83850 100644 --- a/source/module_io/test/orb_io_test.cpp +++ b/source/source_io/test/orb_io_test.cpp @@ -1,5 +1,5 @@ #include -#include "module_io/orb_io.h" +#include "source_io/orb_io.h" #ifdef __MPI #include diff --git a/source/module_io/test/output_mulliken_mock.cpp b/source/source_io/test/output_mulliken_mock.cpp similarity index 98% rename from source/module_io/test/output_mulliken_mock.cpp rename to source/source_io/test/output_mulliken_mock.cpp index e03db49db9..66e8cbe814 100644 --- a/source/module_io/test/output_mulliken_mock.cpp +++ b/source/source_io/test/output_mulliken_mock.cpp @@ -66,8 +66,8 @@ std::vector read_k(std::string filename, int ik) } // namespace ModuleIO -#include "module_io/output_dmk.h" -#include "module_io/output_sk.h" +#include "source_io/output_dmk.h" +#include "source_io/output_sk.h" namespace ModuleIO { diff --git a/source/module_io/test/output_mulliken_test.cpp b/source/source_io/test/output_mulliken_test.cpp similarity index 98% rename from source/module_io/test/output_mulliken_test.cpp rename to source/source_io/test/output_mulliken_test.cpp index 5522d80191..1abe3614d7 100644 --- a/source/module_io/test/output_mulliken_test.cpp +++ b/source/source_io/test/output_mulliken_test.cpp @@ -2,8 +2,8 @@ #include "../output_mulliken.h" #include "source_cell/cell_index.h" -#include "module_io/output_dmk.h" -#include "module_io/output_sk.h" +#include "source_io/output_dmk.h" +#include "source_io/output_sk.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/module_io/test/output_test.cpp b/source/source_io/test/output_test.cpp similarity index 100% rename from source/module_io/test/output_test.cpp rename to source/source_io/test/output_test.cpp diff --git a/source/module_io/test/outputlog_test.cpp b/source/source_io/test/outputlog_test.cpp similarity index 99% rename from source/module_io/test/outputlog_test.cpp rename to source/source_io/test/outputlog_test.cpp index d6ebc9fafc..9379423729 100644 --- a/source/module_io/test/outputlog_test.cpp +++ b/source/source_io/test/outputlog_test.cpp @@ -10,7 +10,7 @@ #include "source_base/constants.h" #include "source_base/global_variable.h" -#include "module_io/output_log.h" +#include "source_io/output_log.h" #ifdef __MPI #include "source_basis/module_pw/test/test_tool.h" diff --git a/source/module_io/test/parse_args_test.cpp b/source/source_io/test/parse_args_test.cpp similarity index 96% rename from source/module_io/test/parse_args_test.cpp rename to source/source_io/test/parse_args_test.cpp index 3033b43dbc..1ff3c4d543 100644 --- a/source/module_io/test/parse_args_test.cpp +++ b/source/source_io/test/parse_args_test.cpp @@ -1,7 +1,7 @@ -#include "module_io/parse_args.h" +#include "source_io/parse_args.h" #include "gtest/gtest.h" -#include "module_io/read_input.h" +#include "source_io/read_input.h" #include "source_main/version.h" bool ModuleIO::ReadInput::check_mode = false; diff --git a/source/module_io/test/prepare_unitcell.h b/source/source_io/test/prepare_unitcell.h similarity index 100% rename from source/module_io/test/prepare_unitcell.h rename to source/source_io/test/prepare_unitcell.h diff --git a/source/module_io/test/print_info_test.cpp b/source/source_io/test/print_info_test.cpp similarity index 98% rename from source/module_io/test/print_info_test.cpp rename to source/source_io/test/print_info_test.cpp index f26045000e..a870841a2d 100644 --- a/source/module_io/test/print_info_test.cpp +++ b/source/source_io/test/print_info_test.cpp @@ -5,8 +5,8 @@ #include "source_cell/klist.h" #include "source_cell/parallel_kpoints.h" #include "source_cell/unitcell.h" -#include "module_io/berryphase.h" -#include "module_io/print_info.h" +#include "source_io/berryphase.h" +#include "source_io/print_info.h" #include "prepare_unitcell.h" #undef private #ifdef __LCAO diff --git a/source/module_io/test/read_exit_file_test.cpp b/source/source_io/test/read_exit_file_test.cpp similarity index 97% rename from source/module_io/test/read_exit_file_test.cpp rename to source/source_io/test/read_exit_file_test.cpp index aa889571a8..b746d70cd5 100644 --- a/source/module_io/test/read_exit_file_test.cpp +++ b/source/source_io/test/read_exit_file_test.cpp @@ -1,5 +1,5 @@ -#include "module_io/read_exit_file.h" -#include "module_io/read_input.h" +#include "source_io/read_exit_file.h" +#include "source_io/read_input.h" #include "mpi.h" #include "gmock/gmock.h" diff --git a/source/module_io/test/read_input_ptest.cpp b/source/source_io/test/read_input_ptest.cpp similarity index 99% rename from source/module_io/test/read_input_ptest.cpp rename to source/source_io/test/read_input_ptest.cpp index 43010d3e02..5755934032 100644 --- a/source/module_io/test/read_input_ptest.cpp +++ b/source/source_io/test/read_input_ptest.cpp @@ -4,7 +4,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #include "source_base/tool_quit.h" -#include "module_io/read_input.h" +#include "source_io/read_input.h" #include "module_parameter/parameter.h" // #ifdef __MPI diff --git a/source/module_io/test/read_rhog_test.cpp b/source/source_io/test/read_rhog_test.cpp similarity index 99% rename from source/module_io/test/read_rhog_test.cpp rename to source/source_io/test/read_rhog_test.cpp index d8743f81d7..35a4e6b12c 100644 --- a/source/module_io/test/read_rhog_test.cpp +++ b/source/source_io/test/read_rhog_test.cpp @@ -3,7 +3,7 @@ #define private public #include "module_parameter/parameter.h" #undef private -#include "module_io/rhog_io.h" +#include "source_io/rhog_io.h" #ifdef __MPI #include "source_basis/module_pw/test/test_tool.h" #include "mpi.h" diff --git a/source/module_io/test/read_wf2rho_pw_test.cpp b/source/source_io/test/read_wf2rho_pw_test.cpp similarity index 98% rename from source/module_io/test/read_wf2rho_pw_test.cpp rename to source/source_io/test/read_wf2rho_pw_test.cpp index 5dfe219a49..fdaec3aeb6 100644 --- a/source/module_io/test/read_wf2rho_pw_test.cpp +++ b/source/source_io/test/read_wf2rho_pw_test.cpp @@ -10,9 +10,9 @@ #include "source_estate/module_charge/symmetry_rho.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" -#include "module_io/filename.h" // mohan add 2025-05-17 +#include "source_io/read_wf2rho_pw.h" +#include "source_io/write_wfc_pw.h" +#include "source_io/filename.h" // mohan add 2025-05-17 #include "module_parameter/parameter.h" #include "source_psi/psi.h" diff --git a/source/module_io/test/read_wfc_lcao_test.cpp b/source/source_io/test/read_wfc_lcao_test.cpp similarity index 99% rename from source/module_io/test/read_wfc_lcao_test.cpp rename to source/source_io/test/read_wfc_lcao_test.cpp index 63bdaa7cd1..c0043317e7 100644 --- a/source/module_io/test/read_wfc_lcao_test.cpp +++ b/source/source_io/test/read_wfc_lcao_test.cpp @@ -1,4 +1,4 @@ -#include "module_io/read_wfc_lcao.h" +#include "source_io/read_wfc_lcao.h" #include "gtest/gtest.h" diff --git a/source/module_io/test/read_wfc_nao_test.cpp b/source/source_io/test/read_wfc_nao_test.cpp similarity index 98% rename from source/module_io/test/read_wfc_nao_test.cpp rename to source/source_io/test/read_wfc_nao_test.cpp index 5cbe41dd6e..784ca476db 100644 --- a/source/module_io/test/read_wfc_nao_test.cpp +++ b/source/source_io/test/read_wfc_nao_test.cpp @@ -3,9 +3,9 @@ #define private public #include "module_parameter/parameter.h" #undef private -#include "module_io/read_wfc_nao.h" +#include "source_io/read_wfc_nao.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_io/write_wfc_nao.h" +#include "source_io/write_wfc_nao.h" //define a mock derived class of class ElecState diff --git a/source/module_io/test/read_wfc_pw_test.cpp b/source/source_io/test/read_wfc_pw_test.cpp similarity index 99% rename from source/module_io/test/read_wfc_pw_test.cpp rename to source/source_io/test/read_wfc_pw_test.cpp index e545d04692..73b7c183d0 100644 --- a/source/module_io/test/read_wfc_pw_test.cpp +++ b/source/source_io/test/read_wfc_pw_test.cpp @@ -1,4 +1,4 @@ -#include "module_io/read_wfc_pw.h" +#include "source_io/read_wfc_pw.h" #define private public #include "module_parameter/parameter.h" diff --git a/source/module_io/test/single_R_io_test.cpp b/source/source_io/test/single_R_io_test.cpp similarity index 98% rename from source/module_io/test/single_R_io_test.cpp rename to source/source_io/test/single_R_io_test.cpp index 0e08f9a783..348abbdfb0 100644 --- a/source/module_io/test/single_R_io_test.cpp +++ b/source/source_io/test/single_R_io_test.cpp @@ -3,7 +3,7 @@ #define private public #include "module_parameter/parameter.h" #undef private -#include "module_io/single_R_io.h" +#include "source_io/single_R_io.h" #include "source_base/global_variable.h" #include "source_basis/module_ao/parallel_orbitals.h" /************************************************ diff --git a/source/module_io/test/sparse_matrix_test.cpp b/source/source_io/test/sparse_matrix_test.cpp similarity index 99% rename from source/module_io/test/sparse_matrix_test.cpp rename to source/source_io/test/sparse_matrix_test.cpp index 4048e115fb..4ebecd6d12 100644 --- a/source/module_io/test/sparse_matrix_test.cpp +++ b/source/source_io/test/sparse_matrix_test.cpp @@ -1,4 +1,4 @@ -#include "module_io/sparse_matrix.h" +#include "source_io/sparse_matrix.h" #include diff --git a/source/module_io/test/support/BesselBasis_UnitTest_C4_AtomType0.html b/source/source_io/test/support/BesselBasis_UnitTest_C4_AtomType0.html similarity index 100% rename from source/module_io/test/support/BesselBasis_UnitTest_C4_AtomType0.html rename to source/source_io/test/support/BesselBasis_UnitTest_C4_AtomType0.html diff --git a/source/module_io/test/support/DMK_nspin1 b/source/source_io/test/support/DMK_nspin1 similarity index 100% rename from source/module_io/test/support/DMK_nspin1 rename to source/source_io/test/support/DMK_nspin1 diff --git a/source/module_io/test/support/DMK_nspin2 b/source/source_io/test/support/DMK_nspin2 similarity index 100% rename from source/module_io/test/support/DMK_nspin2 rename to source/source_io/test/support/DMK_nspin2 diff --git a/source/module_io/test/support/INPUT b/source/source_io/test/support/INPUT similarity index 100% rename from source/module_io/test/support/INPUT rename to source/source_io/test/support/INPUT diff --git a/source/module_io/test/support/KPT b/source/source_io/test/support/KPT similarity index 100% rename from source/module_io/test/support/KPT rename to source/source_io/test/support/KPT diff --git a/source/module_io/test/support/QO_ovlpR_0.dat b/source/source_io/test/support/QO_ovlpR_0.dat similarity index 100% rename from source/module_io/test/support/QO_ovlpR_0.dat rename to source/source_io/test/support/QO_ovlpR_0.dat diff --git a/source/module_io/test/support/SK_nspin1 b/source/source_io/test/support/SK_nspin1 similarity index 100% rename from source/module_io/test/support/SK_nspin1 rename to source/source_io/test/support/SK_nspin1 diff --git a/source/module_io/test/support/SK_nspin2 b/source/source_io/test/support/SK_nspin2 similarity index 100% rename from source/module_io/test/support/SK_nspin2 rename to source/source_io/test/support/SK_nspin2 diff --git a/source/module_io/test/support/SR.csr b/source/source_io/test/support/SR.csr similarity index 100% rename from source/module_io/test/support/SR.csr rename to source/source_io/test/support/SR.csr diff --git a/source/module_io/test/support/STRU b/source/source_io/test/support/STRU similarity index 100% rename from source/module_io/test/support/STRU rename to source/source_io/test/support/STRU diff --git a/source/module_io/test/support/Si.upf b/source/source_io/test/support/Si.upf similarity index 100% rename from source/module_io/test/support/Si.upf rename to source/source_io/test/support/Si.upf diff --git a/source/module_io/test/support/WINPUT b/source/source_io/test/support/WINPUT similarity index 100% rename from source/module_io/test/support/WINPUT rename to source/source_io/test/support/WINPUT diff --git a/source/module_io/test/support/charge-density.dat b/source/source_io/test/support/charge-density.dat similarity index 100% rename from source/module_io/test/support/charge-density.dat rename to source/source_io/test/support/charge-density.dat diff --git a/source/module_io/test/support/dms1_nao.txt b/source/source_io/test/support/dms1_nao.txt similarity index 100% rename from source/module_io/test/support/dms1_nao.txt rename to source/source_io/test/support/dms1_nao.txt diff --git a/source/module_io/test/support/dms1k1_nao.txt b/source/source_io/test/support/dms1k1_nao.txt similarity index 100% rename from source/module_io/test/support/dms1k1_nao.txt rename to source/source_io/test/support/dms1k1_nao.txt diff --git a/source/module_io/test/support/istate.info b/source/source_io/test/support/istate.info similarity index 100% rename from source/module_io/test/support/istate.info rename to source/source_io/test/support/istate.info diff --git a/source/module_io/test/support/kpoints b/source/source_io/test/support/kpoints similarity index 100% rename from source/module_io/test/support/kpoints rename to source/source_io/test/support/kpoints diff --git a/source/module_io/test/support/sc.json b/source/source_io/test/support/sc.json similarity index 100% rename from source/module_io/test/support/sc.json rename to source/source_io/test/support/sc.json diff --git a/source/module_io/test/support/wfs1_nao.txt b/source/source_io/test/support/wfs1_nao.txt similarity index 100% rename from source/module_io/test/support/wfs1_nao.txt rename to source/source_io/test/support/wfs1_nao.txt diff --git a/source/module_io/test/support/wfs1k1_nao.txt b/source/source_io/test/support/wfs1k1_nao.txt similarity index 100% rename from source/module_io/test/support/wfs1k1_nao.txt rename to source/source_io/test/support/wfs1k1_nao.txt diff --git a/source/module_io/test/support/wfs1k1_pw.dat b/source/source_io/test/support/wfs1k1_pw.dat similarity index 100% rename from source/module_io/test/support/wfs1k1_pw.dat rename to source/source_io/test/support/wfs1k1_pw.dat diff --git a/source/module_io/test/support/wfs1k2_nao.txt b/source/source_io/test/support/wfs1k2_nao.txt similarity index 100% rename from source/module_io/test/support/wfs1k2_nao.txt rename to source/source_io/test/support/wfs1k2_nao.txt diff --git a/source/module_io/test/support/wfs1k3_nao.txt b/source/source_io/test/support/wfs1k3_nao.txt similarity index 100% rename from source/module_io/test/support/wfs1k3_nao.txt rename to source/source_io/test/support/wfs1k3_nao.txt diff --git a/source/module_io/test/support/wfs1k4_nao.txt b/source/source_io/test/support/wfs1k4_nao.txt similarity index 100% rename from source/module_io/test/support/wfs1k4_nao.txt rename to source/source_io/test/support/wfs1k4_nao.txt diff --git a/source/module_io/test/support/wfs2_nao.txt b/source/source_io/test/support/wfs2_nao.txt similarity index 100% rename from source/module_io/test/support/wfs2_nao.txt rename to source/source_io/test/support/wfs2_nao.txt diff --git a/source/module_io/test/tmp_mocks.cpp b/source/source_io/test/tmp_mocks.cpp similarity index 100% rename from source/module_io/test/tmp_mocks.cpp rename to source/source_io/test/tmp_mocks.cpp diff --git a/source/module_io/test/to_qo_test.cpp b/source/source_io/test/to_qo_test.cpp similarity index 99% rename from source/module_io/test/to_qo_test.cpp rename to source/source_io/test/to_qo_test.cpp index 21b7187b39..5ce54dde1c 100644 --- a/source/module_io/test/to_qo_test.cpp +++ b/source/source_io/test/to_qo_test.cpp @@ -1,5 +1,5 @@ #include -#include "module_io/to_qo.h" +#include "source_io/to_qo.h" #define private public #include "module_parameter/parameter.h" #undef private diff --git a/source/module_io/test/winput_test.cpp b/source/source_io/test/winput_test.cpp similarity index 100% rename from source/module_io/test/winput_test.cpp rename to source/source_io/test/winput_test.cpp diff --git a/source/module_io/test/write_dos_pw_test.cpp b/source/source_io/test/write_dos_pw_test.cpp similarity index 99% rename from source/module_io/test/write_dos_pw_test.cpp rename to source/source_io/test/write_dos_pw_test.cpp index 91b87a2427..a7a67f37a3 100644 --- a/source/module_io/test/write_dos_pw_test.cpp +++ b/source/source_io/test/write_dos_pw_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" -#include "module_io/write_dos_pw.h" +#include "source_io/write_dos_pw.h" #ifdef __MPI #include "mpi.h" #endif diff --git a/source/module_io/test/write_eig_occ_test.cpp b/source/source_io/test/write_eig_occ_test.cpp similarity index 100% rename from source/module_io/test/write_eig_occ_test.cpp rename to source/source_io/test/write_eig_occ_test.cpp diff --git a/source/module_io/test/write_orb_info_test.cpp b/source/source_io/test/write_orb_info_test.cpp similarity index 98% rename from source/module_io/test/write_orb_info_test.cpp rename to source/source_io/test/write_orb_info_test.cpp index dbf0d6449e..ca5a8dcc57 100644 --- a/source/module_io/test/write_orb_info_test.cpp +++ b/source/source_io/test/write_orb_info_test.cpp @@ -3,7 +3,7 @@ #define private public #include "module_parameter/parameter.h" #undef private -#include "module_io/write_orb_info.h" +#include "source_io/write_orb_info.h" #include "source_cell/unitcell.h" #include "prepare_unitcell.h" #include "source_estate/read_pseudo.h" diff --git a/source/module_io/test/write_wfc_nao_para.sh b/source/source_io/test/write_wfc_nao_para.sh similarity index 100% rename from source/module_io/test/write_wfc_nao_para.sh rename to source/source_io/test/write_wfc_nao_para.sh diff --git a/source/module_io/test/write_wfc_nao_test.cpp b/source/source_io/test/write_wfc_nao_test.cpp similarity index 100% rename from source/module_io/test/write_wfc_nao_test.cpp rename to source/source_io/test/write_wfc_nao_test.cpp diff --git a/source/module_io/test_serial/CMakeLists.txt b/source/source_io/test_serial/CMakeLists.txt similarity index 100% rename from source/module_io/test_serial/CMakeLists.txt rename to source/source_io/test_serial/CMakeLists.txt diff --git a/source/module_io/test_serial/io_system_variable_test.cpp b/source/source_io/test_serial/io_system_variable_test.cpp similarity index 97% rename from source/module_io/test_serial/io_system_variable_test.cpp rename to source/source_io/test_serial/io_system_variable_test.cpp index 05de7baec1..3cc777573a 100644 --- a/source/module_io/test_serial/io_system_variable_test.cpp +++ b/source/source_io/test_serial/io_system_variable_test.cpp @@ -16,8 +16,8 @@ * - read in specific values for some items */ #define private public -#include "module_io/input_item.h" -#include "module_io/read_input.h" +#include "source_io/input_item.h" +#include "source_io/read_input.h" #undef private class InputTest : public testing::Test diff --git a/source/module_io/test_serial/nscf_band_test.cpp b/source/source_io/test_serial/nscf_band_test.cpp similarity index 98% rename from source/module_io/test_serial/nscf_band_test.cpp rename to source/source_io/test_serial/nscf_band_test.cpp index 71adc5b2a6..08c4a338f2 100644 --- a/source/module_io/test_serial/nscf_band_test.cpp +++ b/source/source_io/test_serial/nscf_band_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" -#include "module_io/nscf_band.h" +#include "source_io/nscf_band.h" #include "source_cell/parallel_kpoints.h" #include "source_cell/klist.h" diff --git a/source/module_io/test_serial/prepare_unitcell.h b/source/source_io/test_serial/prepare_unitcell.h similarity index 100% rename from source/module_io/test_serial/prepare_unitcell.h rename to source/source_io/test_serial/prepare_unitcell.h diff --git a/source/module_io/test_serial/read_input_item_test.cpp b/source/source_io/test_serial/read_input_item_test.cpp similarity index 99% rename from source/module_io/test_serial/read_input_item_test.cpp rename to source/source_io/test_serial/read_input_item_test.cpp index b54b1d9602..e632008749 100644 --- a/source/module_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -16,8 +16,8 @@ * - read in specific values for some items */ #define private public -#include "module_io/input_item.h" -#include "module_io/read_input.h" +#include "source_io/input_item.h" +#include "source_io/read_input.h" #undef private class InputTest : public testing::Test diff --git a/source/module_io/test_serial/read_input_test.cpp b/source/source_io/test_serial/read_input_test.cpp similarity index 99% rename from source/module_io/test_serial/read_input_test.cpp rename to source/source_io/test_serial/read_input_test.cpp index 9a00f9c278..b68551ec3c 100644 --- a/source/module_io/test_serial/read_input_test.cpp +++ b/source/source_io/test_serial/read_input_test.cpp @@ -1,4 +1,4 @@ -#include "module_io/read_input.h" +#include "source_io/read_input.h" #include "source_base/tool_quit.h" #include "module_parameter/parameter.h" diff --git a/source/module_io/test_serial/read_input_tool_test.cpp b/source/source_io/test_serial/read_input_tool_test.cpp similarity index 100% rename from source/module_io/test_serial/read_input_tool_test.cpp rename to source/source_io/test_serial/read_input_tool_test.cpp diff --git a/source/module_io/test_serial/rho_io_test.cpp b/source/source_io/test_serial/rho_io_test.cpp similarity index 99% rename from source/module_io/test_serial/rho_io_test.cpp rename to source/source_io/test_serial/rho_io_test.cpp index 8729f148c5..4ceec37d24 100644 --- a/source/module_io/test_serial/rho_io_test.cpp +++ b/source/source_io/test_serial/rho_io_test.cpp @@ -1,9 +1,9 @@ -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include "source_base/global_variable.h" -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" #include "prepare_unitcell.h" #include "source_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/module_io/test_serial/support/chgs1.cube b/source/source_io/test_serial/support/chgs1.cube similarity index 100% rename from source/module_io/test_serial/support/chgs1.cube rename to source/source_io/test_serial/support/chgs1.cube diff --git a/source/module_io/to_qo.h b/source/source_io/to_qo.h similarity index 100% rename from source/module_io/to_qo.h rename to source/source_io/to_qo.h diff --git a/source/module_io/to_qo_kernel.cpp b/source/source_io/to_qo_kernel.cpp similarity index 99% rename from source/module_io/to_qo_kernel.cpp rename to source/source_io/to_qo_kernel.cpp index 9e6ec4b74d..b16917259a 100644 --- a/source/module_io/to_qo_kernel.cpp +++ b/source/source_io/to_qo_kernel.cpp @@ -1,7 +1,7 @@ #include "source_base/libm/libm.h" #include "source_base/ylm.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_io/to_qo.h" +#include "source_io/to_qo.h" #ifdef __MPI #include "source_base/parallel_common.h" #endif diff --git a/source/module_io/to_qo_mpi.cpp b/source/source_io/to_qo_mpi.cpp similarity index 98% rename from source/module_io/to_qo_mpi.cpp rename to source/source_io/to_qo_mpi.cpp index 4de45c1447..e8823a3ee5 100644 --- a/source/module_io/to_qo_mpi.cpp +++ b/source/source_io/to_qo_mpi.cpp @@ -1,4 +1,4 @@ -#include "module_io/to_qo.h" +#include "source_io/to_qo.h" #ifdef __MPI #include "../source_base/parallel_common.h" #endif diff --git a/source/module_io/to_qo_structures.cpp b/source/source_io/to_qo_structures.cpp similarity index 99% rename from source/module_io/to_qo_structures.cpp rename to source/source_io/to_qo_structures.cpp index 347197b14f..28679baf58 100644 --- a/source/module_io/to_qo_structures.cpp +++ b/source/source_io/to_qo_structures.cpp @@ -1,4 +1,4 @@ -#include "module_io/to_qo.h" +#include "source_io/to_qo.h" #ifdef __MPI #include "../source_base/parallel_common.h" #endif diff --git a/source/module_io/to_wannier90.cpp b/source/source_io/to_wannier90.cpp similarity index 100% rename from source/module_io/to_wannier90.cpp rename to source/source_io/to_wannier90.cpp diff --git a/source/module_io/to_wannier90.h b/source/source_io/to_wannier90.h similarity index 97% rename from source/module_io/to_wannier90.h rename to source/source_io/to_wannier90.h index 004222b4bb..4462886d4d 100644 --- a/source/module_io/to_wannier90.h +++ b/source/source_io/to_wannier90.h @@ -15,7 +15,7 @@ #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_cell/klist.h" -#include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" +#include "source_lcao/hamilt_lcaodft/wavefunc_in_pw.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.cpp b/source/source_io/to_wannier90_lcao.cpp similarity index 99% rename from source/module_io/to_wannier90_lcao.cpp rename to source/source_io/to_wannier90_lcao.cpp index af88da4c4a..45bc916d79 100644 --- a/source/module_io/to_wannier90_lcao.cpp +++ b/source/source_io/to_wannier90_lcao.cpp @@ -8,7 +8,7 @@ #include "source_base/math_ylmreal.h" #include "source_base/parallel_reduce.h" #include "source_base/scalapack_connector.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" #include "source_pw/hamilt_pwdft/global.h" #include diff --git a/source/module_io/to_wannier90_lcao.h b/source/source_io/to_wannier90_lcao.h similarity index 93% rename from source/module_io/to_wannier90_lcao.h rename to source/source_io/to_wannier90_lcao.h index eca2f9bf46..1f823ff7de 100644 --- a/source/module_io/to_wannier90_lcao.h +++ b/source/source_io/to_wannier90_lcao.h @@ -19,10 +19,10 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/klist.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" -#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 "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h" +#include "source_lcao/hamilt_lcaodft/center2_orb.h" +#include "source_lcao/hamilt_lcaodft/wavefunc_in_pw.h" #include "source_pw/hamilt_pwdft/global.h" #include "source_psi/psi.h" #include "single_R_io.h" @@ -40,8 +40,8 @@ #include "fR_overlap.h" #include "source_base/abfs-vector3_order.h" #include "source_base/math_lebedev_laikov.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_hcontainer/hcontainer.h" class Coordinate_3D { diff --git a/source/module_io/to_wannier90_lcao_in_pw.cpp b/source/source_io/to_wannier90_lcao_in_pw.cpp similarity index 100% rename from source/module_io/to_wannier90_lcao_in_pw.cpp rename to source/source_io/to_wannier90_lcao_in_pw.cpp diff --git a/source/module_io/to_wannier90_lcao_in_pw.h b/source/source_io/to_wannier90_lcao_in_pw.h similarity index 98% rename from source/module_io/to_wannier90_lcao_in_pw.h rename to source/source_io/to_wannier90_lcao_in_pw.h index 7437881763..a2daadaeac 100644 --- a/source/module_io/to_wannier90_lcao_in_pw.h +++ b/source/source_io/to_wannier90_lcao_in_pw.h @@ -31,7 +31,7 @@ #ifdef __LCAO #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_gint/grid_technique.h" #include "source_psi/psi_initializer.h" class toWannier90_LCAO_IN_PW : public toWannier90_PW diff --git a/source/module_io/to_wannier90_pw.cpp b/source/source_io/to_wannier90_pw.cpp similarity index 100% rename from source/module_io/to_wannier90_pw.cpp rename to source/source_io/to_wannier90_pw.cpp diff --git a/source/module_io/to_wannier90_pw.h b/source/source_io/to_wannier90_pw.h similarity index 98% rename from source/module_io/to_wannier90_pw.h rename to source/source_io/to_wannier90_pw.h index 3d3f8f07b7..7ed32662fd 100644 --- a/source/module_io/to_wannier90_pw.h +++ b/source/source_io/to_wannier90_pw.h @@ -16,7 +16,7 @@ #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_cell/klist.h" -#include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" +#include "source_lcao/hamilt_lcaodft/wavefunc_in_pw.h" #include "source_psi/psi.h" class toWannier90_PW : public toWannier90 diff --git a/source/module_io/unk_overlap_lcao.cpp b/source/source_io/unk_overlap_lcao.cpp similarity index 100% rename from source/module_io/unk_overlap_lcao.cpp rename to source/source_io/unk_overlap_lcao.cpp diff --git a/source/module_io/unk_overlap_lcao.h b/source/source_io/unk_overlap_lcao.h similarity index 92% rename from source/module_io/unk_overlap_lcao.h rename to source/source_io/unk_overlap_lcao.h index f3600a1295..17231312e5 100644 --- a/source/module_io/unk_overlap_lcao.h +++ b/source/source_io/unk_overlap_lcao.h @@ -9,10 +9,10 @@ #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/klist.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h" -#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h" +#include "source_lcao/hamilt_lcaodft/center2_orb.h" +#include "source_lcao/module_gint/grid_technique.h" #include #include diff --git a/source/module_io/unk_overlap_pw.cpp b/source/source_io/unk_overlap_pw.cpp similarity index 100% rename from source/module_io/unk_overlap_pw.cpp rename to source/source_io/unk_overlap_pw.cpp diff --git a/source/module_io/unk_overlap_pw.h b/source/source_io/unk_overlap_pw.h similarity index 100% rename from source/module_io/unk_overlap_pw.h rename to source/source_io/unk_overlap_pw.h diff --git a/source/module_io/winput.cpp b/source/source_io/winput.cpp similarity index 100% rename from source/module_io/winput.cpp rename to source/source_io/winput.cpp diff --git a/source/module_io/winput.h b/source/source_io/winput.h similarity index 100% rename from source/module_io/winput.h rename to source/source_io/winput.h diff --git a/source/module_io/write_HS.h b/source/source_io/write_HS.h similarity index 100% rename from source/module_io/write_HS.h rename to source/source_io/write_HS.h diff --git a/source/module_io/write_HS.hpp b/source/source_io/write_HS.hpp similarity index 99% rename from source/module_io/write_HS.hpp rename to source/source_io/write_HS.hpp index de6e7934a0..1e8017ad20 100644 --- a/source/module_io/write_HS.hpp +++ b/source/source_io/write_HS.hpp @@ -5,7 +5,7 @@ #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/filename.h" // use filename_output function +#include "source_io/filename.h" // use filename_output function template diff --git a/source/module_io/write_HS_R.cpp b/source/source_io/write_HS_R.cpp similarity index 98% rename from source/module_io/write_HS_R.cpp rename to source/source_io/write_HS_R.cpp index ebd91a3d35..c36c8696b3 100644 --- a/source/module_io/write_HS_R.cpp +++ b/source/source_io/write_HS_R.cpp @@ -2,10 +2,10 @@ #include "module_parameter/parameter.h" #include "source_base/timer.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" -#include "module_hamilt_lcao/hamilt_lcaodft/spar_dh.h" -#include "module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h" -#include "module_hamilt_lcao/hamilt_lcaodft/spar_st.h" +#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/hamilt_lcaodft/spar_dh.h" +#include "source_lcao/hamilt_lcaodft/spar_hsr.h" +#include "source_lcao/hamilt_lcaodft/spar_st.h" #include "write_HS_sparse.h" // if 'binary=true', output binary file. diff --git a/source/module_io/write_HS_R.h b/source/source_io/write_HS_R.h similarity index 97% rename from source/module_io/write_HS_R.h rename to source/source_io/write_HS_R.h index 32b06e542c..56e1eeb170 100644 --- a/source/module_io/write_HS_R.h +++ b/source/source_io/write_HS_R.h @@ -5,7 +5,7 @@ #include "source_basis/module_nao/two_center_bundle.h" #include "source_cell/klist.h" #include "source_hamilt/hamilt.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_k.h" #include "source_pw/hamilt_pwdft/global.h" namespace ModuleIO diff --git a/source/module_io/write_HS_sparse.cpp b/source/source_io/write_HS_sparse.cpp similarity index 99% rename from source/module_io/write_HS_sparse.cpp rename to source/source_io/write_HS_sparse.cpp index 39141b7214..1ccb46c7f5 100644 --- a/source/module_io/write_HS_sparse.cpp +++ b/source/source_io/write_HS_sparse.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_hamilt_lcao/module_tddft/td_velocity.h" +#include "source_lcao/module_tddft/td_velocity.h" #include "source_pw/hamilt_pwdft/global.h" #include "single_R_io.h" diff --git a/source/module_io/write_HS_sparse.h b/source/source_io/write_HS_sparse.h similarity index 95% rename from source/module_io/write_HS_sparse.h rename to source/source_io/write_HS_sparse.h index a12085fba6..53b167aefb 100644 --- a/source/module_io/write_HS_sparse.h +++ b/source/source_io/write_HS_sparse.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" #include diff --git a/source/module_io/write_cube.cpp b/source/source_io/write_cube.cpp similarity index 99% rename from source/module_io/write_cube.cpp rename to source/source_io/write_cube.cpp index 1ab3fd510e..8c3b6e673b 100644 --- a/source/module_io/write_cube.cpp +++ b/source/source_io/write_cube.cpp @@ -1,7 +1,7 @@ #include "source_base/element_name.h" #include "source_base/parallel_comm.h" #include "source_pw/hamilt_pwdft/parallel_grid.h" -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" #include "module_parameter/parameter.h" #include diff --git a/source/module_io/write_dipole.cpp b/source/source_io/write_dipole.cpp similarity index 98% rename from source/module_io/write_dipole.cpp rename to source/source_io/write_dipole.cpp index ad0838475a..eba7c511c9 100644 --- a/source/module_io/write_dipole.cpp +++ b/source/source_io/write_dipole.cpp @@ -1,8 +1,8 @@ #include "source_base/parallel_reduce.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_lcao/module_tddft/evolve_elec.h" +#include "source_lcao/module_tddft/evolve_elec.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/dipole_io.h" +#include "source_io/dipole_io.h" // fuxiang add 2017-03-15 void ModuleIO::write_dipole(const UnitCell& ucell, diff --git a/source/module_io/write_dmr.cpp b/source/source_io/write_dmr.cpp similarity index 95% rename from source/module_io/write_dmr.cpp rename to source/source_io/write_dmr.cpp index 6aaa48583c..a7e43148a1 100644 --- a/source/module_io/write_dmr.cpp +++ b/source/source_io/write_dmr.cpp @@ -1,8 +1,8 @@ #include "write_dmr.h" #include "module_parameter/parameter.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" -#include "module_hamilt_lcao/module_hcontainer/output_hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/output_hcontainer.h" #include "source_pw/hamilt_pwdft/global.h" #include diff --git a/source/module_io/write_dmr.h b/source/source_io/write_dmr.h similarity index 96% rename from source/module_io/write_dmr.h rename to source/source_io/write_dmr.h index 14f6f542eb..2619795706 100644 --- a/source/module_io/write_dmr.h +++ b/source/source_io/write_dmr.h @@ -2,7 +2,7 @@ #define MODULE_IO_WRITE_DMR_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_io/write_dos_lcao.cpp b/source/source_io/write_dos_lcao.cpp similarity index 100% rename from source/module_io/write_dos_lcao.cpp rename to source/source_io/write_dos_lcao.cpp diff --git a/source/module_io/write_dos_lcao.h b/source/source_io/write_dos_lcao.h similarity index 100% rename from source/module_io/write_dos_lcao.h rename to source/source_io/write_dos_lcao.h diff --git a/source/module_io/write_dos_pw.cpp b/source/source_io/write_dos_pw.cpp similarity index 100% rename from source/module_io/write_dos_pw.cpp rename to source/source_io/write_dos_pw.cpp diff --git a/source/module_io/write_dos_pw.h b/source/source_io/write_dos_pw.h similarity index 100% rename from source/module_io/write_dos_pw.h rename to source/source_io/write_dos_pw.h diff --git a/source/module_io/write_eband_terms.hpp b/source/source_io/write_eband_terms.hpp similarity index 97% rename from source/module_io/write_eband_terms.hpp rename to source/source_io/write_eband_terms.hpp index fa233e79be..7e2260c950 100644 --- a/source/module_io/write_eband_terms.hpp +++ b/source/source_io/write_eband_terms.hpp @@ -1,9 +1,9 @@ #ifndef WRITE_EBAND_TERMS_HPP #define WRITE_EBAND_TERMS_HPP -#include "module_io/write_vxc.hpp" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" +#include "source_io/write_vxc.hpp" +#include "source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" #include "source_basis/module_nao/two_center_bundle.h" namespace ModuleIO diff --git a/source/module_io/write_eig_occ.cpp b/source/source_io/write_eig_occ.cpp similarity index 100% rename from source/module_io/write_eig_occ.cpp rename to source/source_io/write_eig_occ.cpp diff --git a/source/module_io/write_eig_occ.h b/source/source_io/write_eig_occ.h similarity index 100% rename from source/module_io/write_eig_occ.h rename to source/source_io/write_eig_occ.h diff --git a/source/module_io/write_elecstat_pot.cpp b/source/source_io/write_elecstat_pot.cpp similarity index 98% rename from source/module_io/write_elecstat_pot.cpp rename to source/source_io/write_elecstat_pot.cpp index 2959440278..3949eccd81 100644 --- a/source/module_io/write_elecstat_pot.cpp +++ b/source/source_io/write_elecstat_pot.cpp @@ -4,8 +4,8 @@ #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_estate/module_pot/efield.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/cube_io.h" -#include "module_io/output_log.h" +#include "source_io/cube_io.h" +#include "source_io/output_log.h" #include "write_elecstat_pot.h" namespace ModuleIO diff --git a/source/module_io/write_elecstat_pot.h b/source/source_io/write_elecstat_pot.h similarity index 100% rename from source/module_io/write_elecstat_pot.h rename to source/source_io/write_elecstat_pot.h diff --git a/source/module_io/write_elf.cpp b/source/source_io/write_elf.cpp similarity index 99% rename from source/module_io/write_elf.cpp rename to source/source_io/write_elf.cpp index be24410504..2e803c0c83 100644 --- a/source/module_io/write_elf.cpp +++ b/source/source_io/write_elf.cpp @@ -1,5 +1,5 @@ #include "write_elf.h" -#include "module_io/cube_io.h" +#include "source_io/cube_io.h" #include "source_pw/hamilt_pwdft/global.h" namespace ModuleIO diff --git a/source/module_io/write_elf.h b/source/source_io/write_elf.h similarity index 100% rename from source/module_io/write_elf.h rename to source/source_io/write_elf.h diff --git a/source/module_io/write_libxc_r.cpp b/source/source_io/write_libxc_r.cpp similarity index 96% rename from source/module_io/write_libxc_r.cpp rename to source/source_io/write_libxc_r.cpp index 195126eafd..554807e162 100644 --- a/source/module_io/write_libxc_r.cpp +++ b/source/source_io/write_libxc_r.cpp @@ -11,7 +11,7 @@ #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" +#include "source_io/cube_io.h" #include "source_base/global_variable.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" diff --git a/source/module_io/write_libxc_r.h b/source/source_io/write_libxc_r.h similarity index 100% rename from source/module_io/write_libxc_r.h rename to source/source_io/write_libxc_r.h diff --git a/source/module_io/write_mlkedf_descriptors.cpp b/source/source_io/write_mlkedf_descriptors.cpp similarity index 100% rename from source/module_io/write_mlkedf_descriptors.cpp rename to source/source_io/write_mlkedf_descriptors.cpp diff --git a/source/module_io/write_mlkedf_descriptors.h b/source/source_io/write_mlkedf_descriptors.h similarity index 97% rename from source/module_io/write_mlkedf_descriptors.h rename to source/source_io/write_mlkedf_descriptors.h index 56f6ae7d64..6beea3b146 100644 --- a/source/module_io/write_mlkedf_descriptors.h +++ b/source/source_io/write_mlkedf_descriptors.h @@ -3,7 +3,7 @@ #ifdef __MLALGO -#include "module_io/cal_mlkedf_descriptors.h" +#include "source_io/cal_mlkedf_descriptors.h" #include "source_estate/elecstate_pw.h" namespace ModuleIO diff --git a/source/module_io/write_orb_info.cpp b/source/source_io/write_orb_info.cpp similarity index 100% rename from source/module_io/write_orb_info.cpp rename to source/source_io/write_orb_info.cpp diff --git a/source/module_io/write_orb_info.h b/source/source_io/write_orb_info.h similarity index 100% rename from source/module_io/write_orb_info.h rename to source/source_io/write_orb_info.h diff --git a/source/module_io/write_pao.cpp b/source/source_io/write_pao.cpp similarity index 100% rename from source/module_io/write_pao.cpp rename to source/source_io/write_pao.cpp diff --git a/source/module_io/write_pao.h b/source/source_io/write_pao.h similarity index 100% rename from source/module_io/write_pao.h rename to source/source_io/write_pao.h diff --git a/source/module_io/write_proj_band_lcao.cpp b/source/source_io/write_proj_band_lcao.cpp similarity index 99% rename from source/module_io/write_proj_band_lcao.cpp rename to source/source_io/write_proj_band_lcao.cpp index 868385ffaa..26a68c3f28 100644 --- a/source/module_io/write_proj_band_lcao.cpp +++ b/source/source_io/write_proj_band_lcao.cpp @@ -7,7 +7,7 @@ #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "write_orb_info.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" template<> void ModuleIO::write_proj_band_lcao( diff --git a/source/module_io/write_proj_band_lcao.h b/source/source_io/write_proj_band_lcao.h similarity index 100% rename from source/module_io/write_proj_band_lcao.h rename to source/source_io/write_proj_band_lcao.h diff --git a/source/module_io/write_vxc.hpp b/source/source_io/write_vxc.hpp similarity index 97% rename from source/module_io/write_vxc.hpp rename to source/source_io/write_vxc.hpp index 6f6e6ebc6d..2442daa654 100644 --- a/source/module_io/write_vxc.hpp +++ b/source/source_io/write_vxc.hpp @@ -4,11 +4,11 @@ #include "source_base/parallel_reduce.h" #include "source_base/module_container/base/third_party/blas.h" #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 "source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h" #include "source_psi/psi.h" -#include "module_io/write_HS.h" -#include "module_io/filename.h" // use filename_output function +#include "source_io/write_HS.h" +#include "source_io/filename.h" // use filename_output function #ifndef TGINT_H #define TGINT_H diff --git a/source/module_io/write_vxc_lip.hpp b/source/source_io/write_vxc_lip.hpp similarity index 99% rename from source/module_io/write_vxc_lip.hpp rename to source/source_io/write_vxc_lip.hpp index 8c2414358b..f8db7bbabe 100644 --- a/source/module_io/write_vxc_lip.hpp +++ b/source/source_io/write_vxc_lip.hpp @@ -8,8 +8,8 @@ #include "source_cell/unitcell.h" #include "source_cell/klist.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 "source_io/write_HS.h" +#include "source_io/filename.h" // use filename_output function #include namespace ModuleIO diff --git a/source/module_io/write_vxc_r.hpp b/source/source_io/write_vxc_r.hpp similarity index 95% rename from source/module_io/write_vxc_r.hpp rename to source/source_io/write_vxc_r.hpp index 29cef9e588..b6fc55ce1d 100644 --- a/source/module_io/write_vxc_r.hpp +++ b/source/source_io/write_vxc_r.hpp @@ -2,12 +2,12 @@ #define __WRITE_VXC_R_H_ #include "module_parameter/parameter.h" #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_hamilt_lcao/hamilt_lcaodft/spar_hsr.h" -#include "module_io/write_HS_sparse.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h" +#include "source_lcao/hamilt_lcaodft/spar_hsr.h" +#include "source_io/write_HS_sparse.h" #ifdef __EXX -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" #include "module_ri/RI_2D_Comm.h" #endif diff --git a/source/module_io/write_wfc_nao.cpp b/source/source_io/write_wfc_nao.cpp similarity index 100% rename from source/module_io/write_wfc_nao.cpp rename to source/source_io/write_wfc_nao.cpp diff --git a/source/module_io/write_wfc_nao.h b/source/source_io/write_wfc_nao.h similarity index 100% rename from source/module_io/write_wfc_nao.h rename to source/source_io/write_wfc_nao.h diff --git a/source/module_io/write_wfc_pw.cpp b/source/source_io/write_wfc_pw.cpp similarity index 99% rename from source/module_io/write_wfc_pw.cpp rename to source/source_io/write_wfc_pw.cpp index 31e52d8f01..20bca4433e 100644 --- a/source/module_io/write_wfc_pw.cpp +++ b/source/source_io/write_wfc_pw.cpp @@ -9,7 +9,7 @@ #include "source_base/parallel_global.h" #include "source_base/tool_title.h" #include "module_parameter/parameter.h" -#include "module_io/filename.h" +#include "source_io/filename.h" void ModuleIO::write_wfc_pw( const int kpar, diff --git a/source/module_io/write_wfc_pw.h b/source/source_io/write_wfc_pw.h similarity index 100% rename from source/module_io/write_wfc_pw.h rename to source/source_io/write_wfc_pw.h diff --git a/source/module_io/write_wfc_r.cpp b/source/source_io/write_wfc_r.cpp similarity index 100% rename from source/module_io/write_wfc_r.cpp rename to source/source_io/write_wfc_r.cpp diff --git a/source/module_io/write_wfc_r.h b/source/source_io/write_wfc_r.h similarity index 100% rename from source/module_io/write_wfc_r.h rename to source/source_io/write_wfc_r.h diff --git a/source/module_hamilt_lcao/CMakeLists.txt b/source/source_lcao/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/CMakeLists.txt rename to source/source_lcao/CMakeLists.txt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt b/source/source_lcao/hamilt_lcaodft/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/CMakeLists.txt rename to source/source_lcao/hamilt_lcaodft/CMakeLists.txt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h b/source/source_lcao/hamilt_lcaodft/FORCE.h similarity index 95% rename from source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h rename to source/source_lcao/hamilt_lcaodft/FORCE.h index 9466074571..d2f0f75b20 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h +++ b/source/source_lcao/hamilt_lcaodft/FORCE.h @@ -8,10 +8,10 @@ #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" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/hamilt_lcaodft/force_stress_arrays.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include "source_psi/psi.h" #ifndef TGINT_H diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/source_lcao/hamilt_lcaodft/FORCE_STRESS.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp rename to source/source_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index 574136bf09..546c6327c7 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/source_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -1,8 +1,8 @@ #include "FORCE_STRESS.h" -#include "module_hamilt_lcao/module_dftu/dftu.h" //Quxin add for DFT+U on 20201029 +#include "source_lcao/module_dftu/dftu.h" //Quxin add for DFT+U on 20201029 #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/output_log.h" +#include "source_io/output_log.h" #include "module_parameter/parameter.h" // new #include "source_base/timer.h" @@ -15,12 +15,12 @@ #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 -#include "module_hamilt_lcao/module_deepks/LCAO_deepks_io.h" // mohan add 2024-07-22 +#include "source_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks 2021-06-03 +#include "source_lcao/module_deepks/LCAO_deepks_io.h" // mohan add 2024-07-22 #endif -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" template Force_Stress_LCAO::Force_Stress_LCAO(Record_adj& ra, const int nat_in) : RA(&ra), f_pw(nat_in), nat(nat_in) diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h b/source/source_lcao/hamilt_lcaodft/FORCE_STRESS.h similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h rename to source/source_lcao/hamilt_lcaodft/FORCE_STRESS.h index 6cde19ff39..8ec9afe942 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h +++ b/source/source_lcao/hamilt_lcaodft/FORCE_STRESS.h @@ -8,14 +8,14 @@ #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_io/input_conv.h" #include "source_psi/psi.h" #ifdef __EXX #include "module_ri/Exx_LRI_interface.h" #endif #include "force_stress_arrays.h" -#include "module_hamilt_lcao/module_gint/gint_gamma.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" template class Force_Stress_LCAO diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/source_lcao/hamilt_lcaodft/FORCE_gamma.cpp similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp rename to source/source_lcao/hamilt_lcaodft/FORCE_gamma.cpp index 845f2bca8d..393de53d8d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp +++ b/source/source_lcao/hamilt_lcaodft/FORCE_gamma.cpp @@ -6,14 +6,14 @@ #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 -#include "module_hamilt_lcao/module_deepks/LCAO_deepks_io.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks on 20210813 +#include "source_lcao/module_deepks/LCAO_deepks_io.h" #endif #include "source_cell/module_neighbor/sltk_grid_driver.h" //GridD #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" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/pulay_force_stress.h" +#include "source_io/write_HS.h" template <> void Force_LCAO::allocate(const UnitCell& ucell, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/source_lcao/hamilt_lcaodft/FORCE_k.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp rename to source/source_lcao/hamilt_lcaodft/FORCE_k.cpp index 02eb0cc55d..18291fb230 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/source_lcao/hamilt_lcaodft/FORCE_k.cpp @@ -8,17 +8,17 @@ #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 "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/pulay_force_stress.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/write_HS.h" +#include "source_io/write_HS.h" #include "module_parameter/parameter.h" #include #include #ifdef __MLALGO -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" #endif #ifdef _OPENMP diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp b/source/source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp rename to source/source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp b/source/source_lcao/hamilt_lcaodft/LCAO_allocate.cpp similarity index 94% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp rename to source/source_lcao/hamilt_lcaodft/LCAO_allocate.cpp index fa58317d62..2023b068fb 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp +++ b/source/source_lcao/hamilt_lcaodft/LCAO_allocate.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h b/source/source_lcao/hamilt_lcaodft/LCAO_domain.h similarity index 94% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h rename to source/source_lcao/hamilt_lcaodft/LCAO_domain.h index 5bffaf3c57..6e63ca7d8c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h +++ b/source/source_lcao/hamilt_lcaodft/LCAO_domain.h @@ -6,12 +6,12 @@ #include "source_base/vector3.h" #include "source_basis/module_nao/two_center_bundle.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" -#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" -#include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/hamilt_lcaodft/force_stress_arrays.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/grid_technique.h" namespace LCAO_domain { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp b/source/source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp rename to source/source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp index d79f621677..d1ee69c2d4 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp +++ b/source/source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp @@ -6,7 +6,7 @@ #include "source_base/abfs-vector3_order.h" #include "source_base/global_variable.h" #include "source_base/timer.h" -#include "module_hamilt_lcao/hamilt_lcaodft/spar_exx.h" +#include "source_lcao/hamilt_lcaodft/spar_exx.h" #include "module_ri/RI_2D_Comm.h" #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp b/source/source_lcao/hamilt_lcaodft/LCAO_init_basis.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp rename to source/source_lcao/hamilt_lcaodft/LCAO_init_basis.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp b/source/source_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp rename to source/source_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp index 665af92afc..906d9f253a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp +++ b/source/source_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_parameter/parameter.h" namespace LCAO_domain diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_fs.cpp b/source/source_lcao/hamilt_lcaodft/LCAO_set_fs.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_fs.cpp rename to source/source_lcao/hamilt_lcaodft/LCAO_set_fs.cpp index 2aa26ff1fc..f347885a30 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_fs.cpp +++ b/source/source_lcao/hamilt_lcaodft/LCAO_set_fs.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" namespace LCAO_domain { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp b/source/source_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp similarity index 96% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp rename to source/source_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp index 5506ca3904..1d515e45f0 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp +++ b/source/source_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_parameter/parameter.h" namespace LCAO_domain diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_st.cpp b/source/source_lcao/hamilt_lcaodft/LCAO_set_st.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_st.cpp rename to source/source_lcao/hamilt_lcaodft/LCAO_set_st.cpp index dbe172261d..e829718993 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_st.cpp +++ b/source/source_lcao/hamilt_lcaodft/LCAO_set_st.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_parameter/parameter.h" namespace LCAO_domain diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_zero.cpp b/source/source_lcao/hamilt_lcaodft/LCAO_set_zero.cpp similarity index 92% rename from source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_zero.cpp rename to source/source_lcao/hamilt_lcaodft/LCAO_set_zero.cpp index 03d7edd99a..62c7b1fb53 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_set_zero.cpp +++ b/source/source_lcao/hamilt_lcaodft/LCAO_set_zero.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" #include "source_base/global_variable.h" #include "module_parameter/parameter.h" #include "source_base/timer.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.cpp b/source/source_lcao/hamilt_lcaodft/center2_orb-orb11.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.cpp rename to source/source_lcao/hamilt_lcaodft/center2_orb-orb11.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h b/source/source_lcao/hamilt_lcaodft/center2_orb-orb11.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h rename to source/source_lcao/hamilt_lcaodft/center2_orb-orb11.h diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.cpp b/source/source_lcao/hamilt_lcaodft/center2_orb-orb21.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.cpp rename to source/source_lcao/hamilt_lcaodft/center2_orb-orb21.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h b/source/source_lcao/hamilt_lcaodft/center2_orb-orb21.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h rename to source/source_lcao/hamilt_lcaodft/center2_orb-orb21.h diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.cpp b/source/source_lcao/hamilt_lcaodft/center2_orb-orb22.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.cpp rename to source/source_lcao/hamilt_lcaodft/center2_orb-orb22.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.h b/source/source_lcao/hamilt_lcaodft/center2_orb-orb22.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.h rename to source/source_lcao/hamilt_lcaodft/center2_orb-orb22.h diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb.cpp b/source/source_lcao/hamilt_lcaodft/center2_orb.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/center2_orb.cpp rename to source/source_lcao/hamilt_lcaodft/center2_orb.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb.h b/source/source_lcao/hamilt_lcaodft/center2_orb.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/center2_orb.h rename to source/source_lcao/hamilt_lcaodft/center2_orb.h diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp b/source/source_lcao/hamilt_lcaodft/edm.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/edm.cpp rename to source/source_lcao/hamilt_lcaodft/edm.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h b/source/source_lcao/hamilt_lcaodft/force_stress_arrays.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h rename to source/source_lcao/hamilt_lcaodft/force_stress_arrays.h diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/grid_init.cpp b/source/source_lcao/hamilt_lcaodft/grid_init.cpp similarity index 96% rename from source/module_hamilt_lcao/hamilt_lcaodft/grid_init.cpp rename to source/source_lcao/hamilt_lcaodft/grid_init.cpp index 113148945f..53de6b7ea0 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/grid_init.cpp +++ b/source/source_lcao/hamilt_lcaodft/grid_init.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "source_base/global_variable.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/source_lcao/hamilt_lcaodft/hamilt_lcao.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/hamilt_lcao.cpp index f44586413a..0a4fd2a802 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -3,14 +3,14 @@ #include "source_base/global_variable.h" #include "source_base/memory.h" #include "source_base/timer.h" -#include "module_hamilt_lcao/module_dftu/dftu.h" +#include "source_lcao/module_dftu/dftu.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include #ifdef __MLALGO -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" #include "operator_lcao/deepks_lcao.h" #endif @@ -25,8 +25,8 @@ #include "source_estate/module_pot/H_TDDFT_pw.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_lcao/module_deltaspin/spin_constrain.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_hsolver/hsolver_lcao.h" #include "operator_lcao/dftu_lcao.h" #include "operator_lcao/dspin_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/source_lcao/hamilt_lcaodft/hamilt_lcao.h similarity index 94% rename from source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h rename to source/source_lcao/hamilt_lcaodft/hamilt_lcao.h index 3cc2161912..5ae426bdda 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/hamilt_lcao.h @@ -7,15 +7,15 @@ #include "source_estate/module_dm/density_matrix.h" #include "source_estate/module_pot/potential_new.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" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #ifdef __MLALGO -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" #endif #ifdef __EXX diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp b/source/source_lcao/hamilt_lcaodft/hs_matrix_k.hpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp rename to source/source_lcao/hamilt_lcaodft/hs_matrix_k.hpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/CMakeLists.txt b/source/source_lcao/hamilt_lcaodft/operator_lcao/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/CMakeLists.txt rename to source/source_lcao/hamilt_lcaodft/operator_lcao/CMakeLists.txt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp index f741595a90..4cc2aeb510 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp @@ -3,8 +3,8 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_parameter/parameter.h" #ifdef _OPENMP #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h similarity index 96% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h index e5ef9d8bdd..d184e6cb09 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h @@ -4,8 +4,8 @@ #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.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 "source_lcao/module_deepks/LCAO_deepks.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "operator_lcao.h" namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu.hpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu.hpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu.hpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/dftu.hpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_force_stress.hpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_force_stress.hpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_force_stress.hpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_force_stress.hpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp index 1600372cfe..f1e0710d6c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp @@ -3,8 +3,8 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_parameter/parameter.h" #ifdef _OPENMP #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h similarity index 96% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h index c8ba4a738e..d14b1774f8 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h @@ -6,9 +6,9 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.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" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_dftu/dftu.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_force_stress.hpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_force_stress.hpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_force_stress.hpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_force_stress.hpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp index 2515fe4117..1d1d07c036 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp @@ -1,5 +1,5 @@ #include "dspin_lcao.h" -#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" +#include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_base/blas_connector.h" #include "source_base/timer.h" #include "source_base/memory.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h index 71accf34b5..886b95a203 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h @@ -5,8 +5,8 @@ #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_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp index 4a9e3bc03d..4a1748a403 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp @@ -3,8 +3,8 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" // Constructor template diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h similarity index 96% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h index 4255e4e257..48ff2ebc4b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h @@ -4,8 +4,8 @@ #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_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.h similarity index 89% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.h index 3d05a85396..53dca154c4 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.h @@ -1,8 +1,8 @@ #ifndef METALCAO_H #define METALCAO_H #include "source_base/timer.h" -#include "module_hamilt_lcao/module_gint/gint_gamma.h" -#include "module_hamilt_lcao/module_gint/gint_k.h" +#include "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include "operator_lcao.h" namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp index 899c8376db..940a474053 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp @@ -3,8 +3,8 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #ifdef _OPENMP #include #endif diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h index 5161958e78..831e64e627 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h @@ -4,8 +4,8 @@ #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_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp index e615256e1a..8bc5c5e768 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp @@ -1,7 +1,7 @@ #include "op_dftu_lcao.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_lcao/module_dftu/dftu.h" +#include "source_lcao/module_dftu/dftu.h" #include "source_pw/hamilt_pwdft/global.h" namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp index 9d87f06b32..e2b628df13 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp @@ -7,7 +7,7 @@ #include "module_ri/RI_2D_Comm.h" #include "source_pw/hamilt_pwdft/global.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_io/restart_exx_csr.h" +#include "source_io/restart_exx_csr.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp index cb7b1d0169..4d119dfad8 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_hsolver/hsolver_lcao.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h index 2ee6edf256..c04e7b9de7 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h @@ -3,8 +3,8 @@ #include "source_base/vector3.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" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" namespace hamilt { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp index 74aa5452ab..abc6ce95fa 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp @@ -4,8 +4,8 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include template diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h similarity index 96% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h index 977279327b..65b5bd4671 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h @@ -4,8 +4,8 @@ #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_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp index e9f611b91c..b83608d64f 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp @@ -7,9 +7,9 @@ #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.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" +#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" +#include "source_lcao/hamilt_lcaodft/spar_hsr.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_pw/hamilt_pwdft/global.h" namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h index 6b9ca3e547..591815aae7 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h @@ -4,8 +4,8 @@ #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/klist.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_hamilt_lcao/module_tddft/td_velocity.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_tddft/td_velocity.h" #include "operator_lcao.h" #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp index 5a11adb57b..207fa31f1a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp @@ -4,9 +4,9 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#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 "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_tddft/snap_psibeta_half_tddft.h" #include "source_pw/hamilt_pwdft/global.h" #ifdef _OPENMP #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h similarity index 95% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h index 6487bc0fc2..16af65660d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h @@ -4,9 +4,9 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.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" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_tddft/td_velocity.h" #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/parallel_operator_tests.sh b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/parallel_operator_tests.sh similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/parallel_operator_tests.sh rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/parallel_operator_tests.sh diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_T_NL_cd.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_T_NL_cd.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_T_NL_cd.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_T_NL_cd.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp index d1838bdb0a..6518f7e31a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp @@ -6,7 +6,7 @@ #include "module_parameter/parameter.h" #undef private #include "../dftu_lcao.h" -#include "module_hamilt_lcao/module_dftu/dftu.h" +#include "source_lcao/module_dftu/dftu.h" ModuleDFTU::DFTU::DFTU(){}; ModuleDFTU::DFTU::~DFTU(){}; namespace GlobalC diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_ekineticnew.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_ekineticnew.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_ekineticnew.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_ekineticnew.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_nonlocalnew.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_nonlocalnew.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_nonlocalnew.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_nonlocalnew.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew_cd.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew_cd.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew_cd.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew_cd.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp index 05947873c7..6a37ecbcff 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp @@ -37,8 +37,8 @@ void UnitCell::set_iat2iwt(const int& npol_in) { } // mock of OperatorLCAO -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" /* template hamilt::Operator::Operator(){} diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp b/source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp similarity index 98% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp rename to source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp index b64f046e3a..4e716b81e1 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp @@ -4,7 +4,7 @@ #include "source_base/tool_title.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" +#include "source_lcao/module_gint/temp_gint/gint_interface.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h b/source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h rename to source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h index 696f094048..62b0a61589 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h +++ b/source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h @@ -2,8 +2,8 @@ #define VEFFLCAO_H #include "source_base/timer.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 "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include "operator_lcao.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h b/source/source_lcao/hamilt_lcaodft/pulay_force_stress.h similarity index 94% rename from source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h rename to source/source_lcao/hamilt_lcaodft/pulay_force_stress.h index 2822106b53..0b475c5843 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h +++ b/source/source_lcao/hamilt_lcaodft/pulay_force_stress.h @@ -1,11 +1,11 @@ #pragma once #include "source_basis/module_nao/two_center_bundle.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 "source_lcao/module_gint/gint_gamma.h" +#include "source_lcao/module_gint/gint_k.h" #include "source_estate/module_pot/potential_new.h" #include "source_cell/unitcell.h" -#include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h" +#include "source_lcao/hamilt_lcaodft/stress_tools.h" #ifndef TGINT_H #define TGINT_H template diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_center2.cpp b/source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_center2.cpp rename to source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp b/source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp rename to source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp b/source/source_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp similarity index 94% rename from source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp rename to source/source_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp index 6d2e3326aa..2d5e5de206 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp +++ b/source/source_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp @@ -1,9 +1,9 @@ #pragma once #include "pulay_force_stress.h" -#include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h" +#include "source_lcao/hamilt_lcaodft/stress_tools.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" +#include "source_lcao/module_gint/temp_gint/gint_interface.h" namespace PulayForceStress { template diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp b/source/source_lcao/hamilt_lcaodft/record_adj.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp rename to source/source_lcao/hamilt_lcaodft/record_adj.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.h b/source/source_lcao/hamilt_lcaodft/record_adj.h similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/record_adj.h rename to source/source_lcao/hamilt_lcaodft/record_adj.h index f068973f99..3d1f16a402 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.h +++ b/source/source_lcao/hamilt_lcaodft/record_adj.h @@ -2,7 +2,7 @@ #define RECORD_ADJ_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_gint/grid_technique.h" //--------------------------------------------------- // FUNCTION: record the adjacent atoms for each atom diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp b/source/source_lcao/hamilt_lcaodft/spar_dh.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp rename to source/source_lcao/hamilt_lcaodft/spar_dh.cpp index fddf2e584d..3b085e015b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp +++ b/source/source_lcao/hamilt_lcaodft/spar_dh.cpp @@ -1,7 +1,7 @@ #include "spar_dh.h" #include "module_parameter/parameter.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" #include void sparse_format::cal_dS(const UnitCell& ucell, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h b/source/source_lcao/hamilt_lcaodft/spar_dh.h similarity index 89% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h rename to source/source_lcao/hamilt_lcaodft/spar_dh.h index 1ec555f4fa..32bd824908 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h +++ b/source/source_lcao/hamilt_lcaodft/spar_dh.h @@ -3,9 +3,9 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#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 "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/hamilt_lcaodft/force_stress_arrays.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_pw/hamilt_pwdft/global.h" #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.cpp b/source/source_lcao/hamilt_lcaodft/spar_exx.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.cpp rename to source/source_lcao/hamilt_lcaodft/spar_exx.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h b/source/source_lcao/hamilt_lcaodft/spar_exx.h similarity index 83% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h rename to source/source_lcao/hamilt_lcaodft/spar_exx.h index efa3d64ef1..522f2e77e6 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h +++ b/source/source_lcao/hamilt_lcaodft/spar_exx.h @@ -9,7 +9,7 @@ #include #include -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/unitcell.h" namespace sparse_format @@ -25,6 +25,6 @@ void cal_HR_exx(const UnitCell& ucell, const std::vector>, RI::Tensor>>>& Hexxs); } -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.hpp" +#include "source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp" #endif #endif diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.cpp b/source/source_lcao/hamilt_lcaodft/spar_hsr.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.cpp rename to source/source_lcao/hamilt_lcaodft/spar_hsr.cpp index fa29bdec7c..6e64be1c5f 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.cpp +++ b/source/source_lcao/hamilt_lcaodft/spar_hsr.cpp @@ -1,7 +1,7 @@ #include "spar_hsr.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_hamilt_lcao/module_tddft/td_velocity.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_tddft/td_velocity.h" #include "module_parameter/parameter.h" #include "spar_dh.h" #include "spar_exx.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h b/source/source_lcao/hamilt_lcaodft/spar_hsr.h similarity index 97% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h rename to source/source_lcao/hamilt_lcaodft/spar_hsr.h index 8b0e89dd7a..deb582003b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h +++ b/source/source_lcao/hamilt_lcaodft/spar_hsr.h @@ -1,7 +1,7 @@ #ifndef SPARSE_FORMAT_HSR_H #define SPARSE_FORMAT_HSR_H -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" namespace sparse_format { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_st.cpp b/source/source_lcao/hamilt_lcaodft/spar_st.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_st.cpp rename to source/source_lcao/hamilt_lcaodft/spar_st.cpp index 9de4711b31..ae4ed66582 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_st.cpp +++ b/source/source_lcao/hamilt_lcaodft/spar_st.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "force_stress_arrays.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" #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_st.h b/source/source_lcao/hamilt_lcaodft/spar_st.h similarity index 91% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_st.h rename to source/source_lcao/hamilt_lcaodft/spar_st.h index 6d97edaa9a..af26719dbd 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_st.h +++ b/source/source_lcao/hamilt_lcaodft/spar_st.h @@ -1,8 +1,8 @@ #ifndef SPARSE_FORMAT_ST_H #define SPARSE_FORMAT_ST_H -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" namespace sparse_format { //! calculate overlap matrix with lattice vector R diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.cpp b/source/source_lcao/hamilt_lcaodft/spar_u.cpp similarity index 99% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_u.cpp rename to source/source_lcao/hamilt_lcaodft/spar_u.cpp index de09ac8c5d..d4a0452896 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.cpp +++ b/source/source_lcao/hamilt_lcaodft/spar_u.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_pw/hamilt_pwdft/global.h" #include "source_base/timer.h" -#include "module_hamilt_lcao/module_dftu/dftu.h" +#include "source_lcao/module_dftu/dftu.h" void sparse_format::cal_HR_dftu( const Parallel_Orbitals &pv, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h b/source/source_lcao/hamilt_lcaodft/spar_u.h similarity index 94% rename from source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h rename to source/source_lcao/hamilt_lcaodft/spar_u.h index 51f884e1b8..4284ba2eeb 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h +++ b/source/source_lcao/hamilt_lcaodft/spar_u.h @@ -4,7 +4,7 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" namespace sparse_format diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/stress_tools.cpp b/source/source_lcao/hamilt_lcaodft/stress_tools.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/stress_tools.cpp rename to source/source_lcao/hamilt_lcaodft/stress_tools.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/stress_tools.h b/source/source_lcao/hamilt_lcaodft/stress_tools.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/stress_tools.h rename to source/source_lcao/hamilt_lcaodft/stress_tools.h diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp b/source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp rename to source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h b/source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.h similarity index 100% rename from source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h rename to source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.h diff --git a/source/module_hamilt_lcao/module_deepks/CMakeLists.txt b/source/source_lcao/module_deepks/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_deepks/CMakeLists.txt rename to source/source_lcao/module_deepks/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp b/source/source_lcao/module_deepks/LCAO_deepks.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp rename to source/source_lcao/module_deepks/LCAO_deepks.cpp diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h b/source/source_lcao/module_deepks/LCAO_deepks.h similarity index 98% rename from source/module_hamilt_lcao/module_deepks/LCAO_deepks.h rename to source/source_lcao/module_deepks/LCAO_deepks.h index 6d22ff5664..5f2efac8d8 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h +++ b/source/source_lcao/module_deepks/LCAO_deepks.h @@ -23,8 +23,8 @@ #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_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_io/winput.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_io/winput.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp rename to source/source_lcao/module_deepks/LCAO_deepks_interface.cpp index 0df76b92af..d09eb48cf9 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -3,8 +3,8 @@ #include "LCAO_deepks_io.h" // mohan add 2024-07-22 #include "source_estate/cal_dm.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_hamilt_lcao/module_hcontainer/output_hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/output_hcontainer.h" #include "module_parameter/parameter.h" #include "source_base/global_variable.h" #include "source_base/tool_title.h" diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h b/source/source_lcao/module_deepks/LCAO_deepks_interface.h similarity index 96% rename from source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h rename to source/source_lcao/module_deepks/LCAO_deepks_interface.h index 2a8057a637..03ec1e96ef 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.h +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.h @@ -3,7 +3,7 @@ #ifdef __MLALGO #include "LCAO_deepks.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_base/complexmatrix.h" #include "source_base/matrix.h" diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.cpp b/source/source_lcao/module_deepks/LCAO_deepks_io.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.cpp rename to source/source_lcao/module_deepks/LCAO_deepks_io.cpp diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.h b/source/source_lcao/module_deepks/LCAO_deepks_io.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/LCAO_deepks_io.h rename to source/source_lcao/module_deepks/LCAO_deepks_io.h diff --git a/source/module_hamilt_lcao/module_deepks/deepks_basic.cpp b/source/source_lcao/module_deepks/deepks_basic.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_basic.cpp rename to source/source_lcao/module_deepks/deepks_basic.cpp diff --git a/source/module_hamilt_lcao/module_deepks/deepks_basic.h b/source/source_lcao/module_deepks/deepks_basic.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_basic.h rename to source/source_lcao/module_deepks/deepks_basic.h diff --git a/source/module_hamilt_lcao/module_deepks/deepks_check.cpp b/source/source_lcao/module_deepks/deepks_check.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_check.cpp rename to source/source_lcao/module_deepks/deepks_check.cpp diff --git a/source/module_hamilt_lcao/module_deepks/deepks_check.h b/source/source_lcao/module_deepks/deepks_check.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_check.h rename to source/source_lcao/module_deepks/deepks_check.h diff --git a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp b/source/source_lcao/module_deepks/deepks_descriptor.cpp similarity index 98% rename from source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp rename to source/source_lcao/module_deepks/deepks_descriptor.cpp index ddfd91ae3d..660f660240 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.cpp +++ b/source/source_lcao/module_deepks/deepks_descriptor.cpp @@ -12,7 +12,7 @@ #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" void DeePKS_domain::cal_descriptor_equiv(const int nat, diff --git a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h b/source/source_lcao/module_deepks/deepks_descriptor.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_descriptor.h rename to source/source_lcao/module_deepks/deepks_descriptor.h diff --git a/source/module_hamilt_lcao/module_deepks/deepks_force.cpp b/source/source_lcao/module_deepks/deepks_force.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/deepks_force.cpp rename to source/source_lcao/module_deepks/deepks_force.cpp index 8c9e9d2e48..805998286f 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_force.cpp +++ b/source/source_lcao/module_deepks/deepks_force.cpp @@ -8,7 +8,7 @@ #include "source_base/libm/libm.h" #include "source_base/timer.h" #include "source_base/vector3.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" template void DeePKS_domain::cal_f_delta(const hamilt::HContainer* dmr, diff --git a/source/module_hamilt_lcao/module_deepks/deepks_force.h b/source/source_lcao/module_deepks/deepks_force.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_force.h rename to source/source_lcao/module_deepks/deepks_force.h diff --git a/source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp b/source/source_lcao/module_deepks/deepks_fpre.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp rename to source/source_lcao/module_deepks/deepks_fpre.cpp index 9bb1a3e12e..9d19cb3a36 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp +++ b/source/source_lcao/module_deepks/deepks_fpre.cpp @@ -8,7 +8,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/vector3.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" /// this subroutine calculates the gradient of projected density matrices diff --git a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h b/source/source_lcao/module_deepks/deepks_fpre.h similarity index 97% rename from source/module_hamilt_lcao/module_deepks/deepks_fpre.h rename to source/source_lcao/module_deepks/deepks_fpre.h index 792997d263..3ae94435b5 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h +++ b/source/source_lcao/module_deepks/deepks_fpre.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_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_iterate.cpp b/source/source_lcao/module_deepks/deepks_iterate.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_iterate.cpp rename to source/source_lcao/module_deepks/deepks_iterate.cpp diff --git a/source/module_hamilt_lcao/module_deepks/deepks_iterate.h b/source/source_lcao/module_deepks/deepks_iterate.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_iterate.h rename to source/source_lcao/module_deepks/deepks_iterate.h diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbital.cpp b/source/source_lcao/module_deepks/deepks_orbital.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_orbital.cpp rename to source/source_lcao/module_deepks/deepks_orbital.cpp diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbital.h b/source/source_lcao/module_deepks/deepks_orbital.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_orbital.h rename to source/source_lcao/module_deepks/deepks_orbital.h diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp b/source/source_lcao/module_deepks/deepks_orbpre.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp rename to source/source_lcao/module_deepks/deepks_orbpre.cpp index 6957a86534..fd06954848 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp +++ b/source/source_lcao/module_deepks/deepks_orbpre.cpp @@ -11,7 +11,7 @@ #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" // calculates orbital_precalc[nks,NAt,NDscrpt] = gevdm * orbital_pdm; diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h b/source/source_lcao/module_deepks/deepks_orbpre.h similarity index 96% rename from source/module_hamilt_lcao/module_deepks/deepks_orbpre.h rename to source/source_lcao/module_deepks/deepks_orbpre.h index 6017937e82..e9ddfeb95d 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h +++ b/source/source_lcao/module_deepks/deepks_orbpre.h @@ -11,7 +11,7 @@ #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_pdm.cpp b/source/source_lcao/module_deepks/deepks_pdm.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/deepks_pdm.cpp rename to source/source_lcao/module_deepks/deepks_pdm.cpp index 57b7791e0d..f474f693b9 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_pdm.cpp +++ b/source/source_lcao/module_deepks/deepks_pdm.cpp @@ -20,7 +20,7 @@ #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/timer.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" #ifdef __MPI #include "source_base/parallel_reduce.h" #endif diff --git a/source/module_hamilt_lcao/module_deepks/deepks_pdm.h b/source/source_lcao/module_deepks/deepks_pdm.h similarity index 97% rename from source/module_hamilt_lcao/module_deepks/deepks_pdm.h rename to source/source_lcao/module_deepks/deepks_pdm.h index ebb9350c02..f7b90b50c1 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_pdm.h +++ b/source/source_lcao/module_deepks/deepks_pdm.h @@ -8,7 +8,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.cpp b/source/source_lcao/module_deepks/deepks_phialpha.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_phialpha.cpp rename to source/source_lcao/module_deepks/deepks_phialpha.cpp diff --git a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h b/source/source_lcao/module_deepks/deepks_phialpha.h similarity index 97% rename from source/module_hamilt_lcao/module_deepks/deepks_phialpha.h rename to source/source_lcao/module_deepks/deepks_phialpha.h index 081e665a11..457c5f6e40 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h +++ b/source/source_lcao/module_deepks/deepks_phialpha.h @@ -9,7 +9,7 @@ #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_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_spre.cpp b/source/source_lcao/module_deepks/deepks_spre.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/deepks_spre.cpp rename to source/source_lcao/module_deepks/deepks_spre.cpp index 35c393f2f1..fd1199ff88 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_spre.cpp +++ b/source/source_lcao/module_deepks/deepks_spre.cpp @@ -8,7 +8,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/vector3.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" /// this subroutine calculates the gradient of PDM wrt strain tensor: diff --git a/source/module_hamilt_lcao/module_deepks/deepks_spre.h b/source/source_lcao/module_deepks/deepks_spre.h similarity index 96% rename from source/module_hamilt_lcao/module_deepks/deepks_spre.h rename to source/source_lcao/module_deepks/deepks_spre.h index 4b5b9b9969..54d9f6b05e 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_spre.h +++ b/source/source_lcao/module_deepks/deepks_spre.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_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.cpp b/source/source_lcao/module_deepks/deepks_vdelta.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/deepks_vdelta.cpp rename to source/source_lcao/module_deepks/deepks_vdelta.cpp index 4a2f156eda..20a4af2a2d 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.cpp +++ b/source/source_lcao/module_deepks/deepks_vdelta.cpp @@ -15,7 +15,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" // calculating sum of correction band energies template diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h b/source/source_lcao/module_deepks/deepks_vdelta.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/deepks_vdelta.h rename to source/source_lcao/module_deepks/deepks_vdelta.h diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp b/source/source_lcao/module_deepks/deepks_vdpre.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp rename to source/source_lcao/module_deepks/deepks_vdpre.cpp index d6e4cd4bc6..ea2767cfcb 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdpre.cpp @@ -14,7 +14,7 @@ #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" // calculates v_delta_precalc[nks,nlocal,nlocal,NAt,NDscrpt] = gevdm * v_delta_pdm; diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h b/source/source_lcao/module_deepks/deepks_vdpre.h similarity index 97% rename from source/module_hamilt_lcao/module_deepks/deepks_vdpre.h rename to source/source_lcao/module_deepks/deepks_vdpre.h index caf0d936c5..90d2e887f6 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h +++ b/source/source_lcao/module_deepks/deepks_vdpre.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_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.cpp b/source/source_lcao/module_deepks/deepks_vdrpre.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/deepks_vdrpre.cpp rename to source/source_lcao/module_deepks/deepks_vdrpre.cpp index 0404e1972b..02fbc9cb8d 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdrpre.cpp @@ -10,7 +10,7 @@ #include "source_base/constants.h" #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" -#include "module_hamilt_lcao/module_hcontainer/atom_pair.h" +#include "source_lcao/module_hcontainer/atom_pair.h" #include "module_parameter/parameter.h" void DeePKS_domain::prepare_phialpha_r(const int nlocal, diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h b/source/source_lcao/module_deepks/deepks_vdrpre.h similarity index 97% rename from source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h rename to source/source_lcao/module_deepks/deepks_vdrpre.h index ec47f7c956..cf1a4a1b61 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h +++ b/source/source_lcao/module_deepks/deepks_vdrpre.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_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt b/source/source_lcao/module_deepks/test/CMakeLists.txt similarity index 68% rename from source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt rename to source/source_lcao/module_deepks/test/CMakeLists.txt index 425eaff944..f86111e4b2 100644 --- a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt +++ b/source/source_lcao/module_deepks/test/CMakeLists.txt @@ -19,23 +19,23 @@ add_executable( ../../../source_cell/read_pp_vwr.cpp ../../../source_cell/read_pp_blps.cpp ../../../source_pw/hamilt_pwdft/soc.cpp - ../../../module_io/output.cpp - ../../../module_io/sparse_matrix.cpp + ../../../source_io/output.cpp + ../../../source_io/sparse_matrix.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 - ../../../module_hamilt_lcao/module_hcontainer/func_transfer.cpp - ../../../module_hamilt_lcao/module_hcontainer/func_folding.cpp - ../../../module_hamilt_lcao/module_hcontainer/transfer.cpp - ../../../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 + ../../../source_lcao/module_hcontainer/base_matrix.cpp + ../../../source_lcao/module_hcontainer/hcontainer.cpp + ../../../source_lcao/module_hcontainer/atom_pair.cpp + ../../../source_lcao/module_hcontainer/func_transfer.cpp + ../../../source_lcao/module_hcontainer/func_folding.cpp + ../../../source_lcao/module_hcontainer/transfer.cpp + ../../../source_lcao/module_hcontainer/output_hcontainer.cpp + ../../../source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp + ../../../source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp ../../../source_hamilt/operator.cpp ) diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp b/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp rename to source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp index 62198a484b..7c14ad1919 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp +++ b/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp @@ -5,8 +5,8 @@ #include #include #undef private -#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h" +#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h" namespace Test_Deepks { Grid_Driver GridD(PARAM.input.test_deconstructor, PARAM.input.test_grid); diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h b/source/source_lcao/module_deepks/test/LCAO_deepks_test.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h rename to source/source_lcao/module_deepks/test/LCAO_deepks_test.h diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp b/source/source_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp rename to source/source_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile b/source/source_lcao/module_deepks/test/Makefile similarity index 99% rename from source/module_hamilt_lcao/module_deepks/test/Makefile rename to source/source_lcao/module_deepks/test/Makefile index 9324bfd6ff..44324c3014 100644 --- a/source/module_hamilt_lcao/module_deepks/test/Makefile +++ b/source/source_lcao/module_deepks/test/Makefile @@ -47,7 +47,7 @@ include Makefile.Objects VPATH=../../../source_main\ :../../source_base\ -:../../module_io\ +:../../source_io\ :../../source_pw/hamilt_pwdft\ :../../source_basis/module_ao\ :../../module_neighbor\ diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile.Objects b/source/source_lcao/module_deepks/test/Makefile.Objects similarity index 100% rename from source/module_hamilt_lcao/module_deepks/test/Makefile.Objects rename to source/source_lcao/module_deepks/test/Makefile.Objects diff --git a/source/module_hamilt_lcao/module_deepks/test/klist.h b/source/source_lcao/module_deepks/test/klist.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/test/klist.h rename to source/source_lcao/module_deepks/test/klist.h diff --git a/source/module_hamilt_lcao/module_deepks/test/klist_1.cpp b/source/source_lcao/module_deepks/test/klist_1.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/test/klist_1.cpp rename to source/source_lcao/module_deepks/test/klist_1.cpp diff --git a/source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp b/source/source_lcao/module_deepks/test/main_deepks.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deepks/test/main_deepks.cpp rename to source/source_lcao/module_deepks/test/main_deepks.cpp diff --git a/source/module_hamilt_lcao/module_deepks/test/parallel_orbitals.h b/source/source_lcao/module_deepks/test/parallel_orbitals.h similarity index 100% rename from source/module_hamilt_lcao/module_deepks/test/parallel_orbitals.h rename to source/source_lcao/module_deepks/test/parallel_orbitals.h diff --git a/source/module_hamilt_lcao/module_deltaspin/CMakeLists.txt b/source/source_lcao/module_deltaspin/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/CMakeLists.txt rename to source/source_lcao/module_deltaspin/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp b/source/source_lcao/module_deltaspin/basic_funcs.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/basic_funcs.cpp rename to source/source_lcao/module_deltaspin/basic_funcs.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/basic_funcs.h b/source/source_lcao/module_deltaspin/basic_funcs.h similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/basic_funcs.h rename to source/source_lcao/module_deltaspin/basic_funcs.h diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp b/source/source_lcao/module_deltaspin/cal_mw.cpp similarity index 98% rename from source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp rename to source/source_lcao/module_deltaspin/cal_mw.cpp index 5c362c5bcf..51023ae4e0 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp +++ b/source/source_lcao/module_deltaspin/cal_mw.cpp @@ -10,8 +10,8 @@ #include "module_parameter/parameter.h" #ifdef __LCAO #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" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" template <> void spinconstrain::SpinConstrain>::cal_mi_lcao(const int& step, bool print) diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp rename to source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp index 310250acf6..d4e43a9ae5 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp +++ b/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp @@ -15,7 +15,7 @@ #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" +#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" #endif template <> diff --git a/source/module_hamilt_lcao/module_deltaspin/init_sc.cpp b/source/source_lcao/module_deltaspin/init_sc.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/init_sc.cpp rename to source/source_lcao/module_deltaspin/init_sc.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/lambda_loop.cpp b/source/source_lcao/module_deltaspin/lambda_loop.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/lambda_loop.cpp rename to source/source_lcao/module_deltaspin/lambda_loop.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp b/source/source_lcao/module_deltaspin/lambda_loop_helper.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/lambda_loop_helper.cpp rename to source/source_lcao/module_deltaspin/lambda_loop_helper.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp b/source/source_lcao/module_deltaspin/spin_constrain.cpp similarity index 99% rename from source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp rename to source/source_lcao/module_deltaspin/spin_constrain.cpp index fb21e1ab7c..3594e45c47 100644 --- a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.cpp +++ b/source/source_lcao/module_deltaspin/spin_constrain.cpp @@ -1,7 +1,7 @@ #include "spin_constrain.h" #include "source_base/formatter.h" -#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" +#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" #include diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h b/source/source_lcao/module_deltaspin/spin_constrain.h similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/spin_constrain.h rename to source/source_lcao/module_deltaspin/spin_constrain.h diff --git a/source/module_hamilt_lcao/module_deltaspin/template_helpers.cpp b/source/source_lcao/module_deltaspin/template_helpers.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/template_helpers.cpp rename to source/source_lcao/module_deltaspin/template_helpers.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/test/CMakeLists.txt b/source/source_lcao/module_deltaspin/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/test/CMakeLists.txt rename to source/source_lcao/module_deltaspin/test/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp b/source/source_lcao/module_deltaspin/test/basic_test.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/test/basic_test.cpp rename to source/source_lcao/module_deltaspin/test/basic_test.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp b/source/source_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp rename to source/source_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/test/prepare_unitcell.h b/source/source_lcao/module_deltaspin/test/prepare_unitcell.h similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/test/prepare_unitcell.h rename to source/source_lcao/module_deltaspin/test/prepare_unitcell.h diff --git a/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp b/source/source_lcao/module_deltaspin/test/spin_constrain_test.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp rename to source/source_lcao/module_deltaspin/test/spin_constrain_test.cpp diff --git a/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp b/source/source_lcao/module_deltaspin/test/template_helpers_test.cpp similarity index 100% rename from source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp rename to source/source_lcao/module_deltaspin/test/template_helpers_test.cpp diff --git a/source/module_hamilt_lcao/module_dftu/CMakeLists.txt b/source/source_lcao/module_dftu/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_dftu/CMakeLists.txt rename to source/source_lcao/module_dftu/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_dftu/dftu.cpp b/source/source_lcao/module_dftu/dftu.cpp similarity index 100% rename from source/module_hamilt_lcao/module_dftu/dftu.cpp rename to source/source_lcao/module_dftu/dftu.cpp diff --git a/source/module_hamilt_lcao/module_dftu/dftu.h b/source/source_lcao/module_dftu/dftu.h similarity index 98% rename from source/module_hamilt_lcao/module_dftu/dftu.h rename to source/source_lcao/module_dftu/dftu.h index 8b8320e4d3..1cba65b93d 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu.h +++ b/source/source_lcao/module_dftu/dftu.h @@ -8,9 +8,9 @@ #include "source_estate/module_charge/charge_mixing.h" #include "source_hamilt/hamilt.h" #include "source_estate/elecstate.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_estate/module_dm/density_matrix.h" -#include "module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h" // mohan add 2024-06-15 +#include "source_lcao/hamilt_lcaodft/force_stress_arrays.h" // mohan add 2024-06-15 #endif #include diff --git a/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp b/source/source_lcao/module_dftu/dftu_folding.cpp similarity index 98% rename from source/module_hamilt_lcao/module_dftu/dftu_folding.cpp rename to source/source_lcao/module_dftu/dftu_folding.cpp index 428b1da20a..46b5e00ca1 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp +++ b/source/source_lcao/module_dftu/dftu_folding.cpp @@ -4,9 +4,9 @@ #include "module_parameter/parameter.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" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" namespace ModuleDFTU { diff --git a/source/module_hamilt_lcao/module_dftu/dftu_force.cpp b/source/source_lcao/module_dftu/dftu_force.cpp similarity index 100% rename from source/module_hamilt_lcao/module_dftu/dftu_force.cpp rename to source/source_lcao/module_dftu/dftu_force.cpp diff --git a/source/module_hamilt_lcao/module_dftu/dftu_hamilt.cpp b/source/source_lcao/module_dftu/dftu_hamilt.cpp similarity index 100% rename from source/module_hamilt_lcao/module_dftu/dftu_hamilt.cpp rename to source/source_lcao/module_dftu/dftu_hamilt.cpp diff --git a/source/module_hamilt_lcao/module_dftu/dftu_io.cpp b/source/source_lcao/module_dftu/dftu_io.cpp similarity index 100% rename from source/module_hamilt_lcao/module_dftu/dftu_io.cpp rename to source/source_lcao/module_dftu/dftu_io.cpp diff --git a/source/module_hamilt_lcao/module_dftu/dftu_occup.cpp b/source/source_lcao/module_dftu/dftu_occup.cpp similarity index 99% rename from source/module_hamilt_lcao/module_dftu/dftu_occup.cpp rename to source/source_lcao/module_dftu/dftu_occup.cpp index 60106efa8d..596d04957f 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_occup.cpp +++ b/source/source_lcao/module_dftu/dftu_occup.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_pw/hamilt_pwdft/global.h" #ifdef __LCAO -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" #endif #include "source_base/scalapack_connector.h" diff --git a/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp b/source/source_lcao/module_dftu/dftu_pw.cpp similarity index 100% rename from source/module_hamilt_lcao/module_dftu/dftu_pw.cpp rename to source/source_lcao/module_dftu/dftu_pw.cpp diff --git a/source/module_hamilt_lcao/module_dftu/dftu_tools.cpp b/source/source_lcao/module_dftu/dftu_tools.cpp similarity index 100% rename from source/module_hamilt_lcao/module_dftu/dftu_tools.cpp rename to source/source_lcao/module_dftu/dftu_tools.cpp diff --git a/source/module_hamilt_lcao/module_dftu/dftu_yukawa.cpp b/source/source_lcao/module_dftu/dftu_yukawa.cpp similarity index 100% rename from source/module_hamilt_lcao/module_dftu/dftu_yukawa.cpp rename to source/source_lcao/module_dftu/dftu_yukawa.cpp diff --git a/source/module_hamilt_lcao/module_gint/CMakeLists.txt b/source/source_lcao/module_gint/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_gint/CMakeLists.txt rename to source/source_lcao/module_gint/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_gint/cal_ddpsir_ylm.cpp b/source/source_lcao/module_gint/cal_ddpsir_ylm.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/cal_ddpsir_ylm.cpp rename to source/source_lcao/module_gint/cal_ddpsir_ylm.cpp diff --git a/source/module_hamilt_lcao/module_gint/cal_dpsir_ylm.cpp b/source/source_lcao/module_gint/cal_dpsir_ylm.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/cal_dpsir_ylm.cpp rename to source/source_lcao/module_gint/cal_dpsir_ylm.cpp diff --git a/source/module_hamilt_lcao/module_gint/cal_psir_ylm.cpp b/source/source_lcao/module_gint/cal_psir_ylm.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/cal_psir_ylm.cpp rename to source/source_lcao/module_gint/cal_psir_ylm.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint.cpp b/source/source_lcao/module_gint/gint.cpp similarity index 99% rename from source/module_hamilt_lcao/module_gint/gint.cpp rename to source/source_lcao/module_gint/gint.cpp index 2e98e3d265..6656faccfb 100644 --- a/source/module_hamilt_lcao/module_gint/gint.cpp +++ b/source/source_lcao/module_gint/gint.cpp @@ -10,7 +10,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_pw/hamilt_pwdft/global.h" #ifdef _OPENMP #include diff --git a/source/module_hamilt_lcao/module_gint/gint.h b/source/source_lcao/module_gint/gint.h similarity index 98% rename from source/module_hamilt_lcao/module_gint/gint.h rename to source/source_lcao/module_gint/gint.h index 4380559d8d..6ca6f53eab 100644 --- a/source/module_hamilt_lcao/module_gint/gint.h +++ b/source/source_lcao/module_gint/gint.h @@ -3,8 +3,8 @@ #include "gint_tools.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include //---------------------------------------------------------- diff --git a/source/module_hamilt_lcao/module_gint/gint_force_cpu_interface.cpp b/source/source_lcao/module_gint/gint_force_cpu_interface.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_force_cpu_interface.cpp rename to source/source_lcao/module_gint/gint_force_cpu_interface.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_force_gpu.cu b/source/source_lcao/module_gint/gint_force_gpu.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_force_gpu.cu rename to source/source_lcao/module_gint/gint_force_gpu.cu diff --git a/source/module_hamilt_lcao/module_gint/gint_force_gpu.h b/source/source_lcao/module_gint/gint_force_gpu.h similarity index 94% rename from source/module_hamilt_lcao/module_gint/gint_force_gpu.h rename to source/source_lcao/module_gint/gint_force_gpu.h index 8808e6583c..0dac4a99d6 100644 --- a/source/module_hamilt_lcao/module_gint/gint_force_gpu.h +++ b/source/source_lcao/module_gint/gint_force_gpu.h @@ -1,8 +1,8 @@ #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_MODULE_GINT_GINT_FORCE_GPU_H #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_MODULE_GINT_GINT_FORCE_GPU_H -#include "module_hamilt_lcao/module_gint/gint.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_gint/gint.h" +#include "source_lcao/module_gint/grid_technique.h" namespace GintKernel { void gint_fvl_gpu(const hamilt::HContainer* dm, diff --git a/source/module_hamilt_lcao/module_gint/gint_fvl.cpp b/source/source_lcao/module_gint/gint_fvl.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_fvl.cpp rename to source/source_lcao/module_gint/gint_fvl.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma.h b/source/source_lcao/module_gint/gint_gamma.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_gamma.h rename to source/source_lcao/module_gint/gint_gamma.h diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp b/source/source_lcao/module_gint/gint_gamma_env.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp rename to source/source_lcao/module_gint/gint_gamma_env.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp b/source/source_lcao/module_gint/gint_gamma_vl.cpp similarity index 95% rename from source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp rename to source/source_lcao/module_gint/gint_gamma_vl.cpp index 3e16cc44cc..b4cdd2a636 100644 --- a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp +++ b/source/source_lcao/module_gint/gint_gamma_vl.cpp @@ -8,7 +8,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_pw/hamilt_pwdft/global.h" #ifdef _OPENMP @@ -43,7 +43,7 @@ void Gint_Gamma::cal_vlocal(Gint_inout* inout, bool new_e_iteration) } #ifdef __MPI -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #endif void Gint_Gamma::transfer_pvpR(hamilt::HContainer* hR, const UnitCell* ucell) { diff --git a/source/module_hamilt_lcao/module_gint/gint_gpu_interface.cpp b/source/source_lcao/module_gint/gint_gpu_interface.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_gpu_interface.cpp rename to source/source_lcao/module_gint/gint_gpu_interface.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_k.h b/source/source_lcao/module_gint/gint_k.h similarity index 98% rename from source/module_hamilt_lcao/module_gint/gint_k.h rename to source/source_lcao/module_gint/gint_k.h index d916af8fb8..d4cbd024ce 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k.h +++ b/source/source_lcao/module_gint/gint_k.h @@ -5,7 +5,7 @@ #include "grid_technique.h" #include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" // add by jingan for map<> in 2021-12-2, will be deleted in the future #include "source_base/abfs-vector3_order.h" diff --git a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp b/source/source_lcao/module_gint/gint_k_env.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_k_env.cpp rename to source/source_lcao/module_gint/gint_k_env.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp b/source/source_lcao/module_gint/gint_k_pvdpr.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp rename to source/source_lcao/module_gint/gint_k_pvdpr.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp b/source/source_lcao/module_gint/gint_k_pvpr.cpp similarity index 98% rename from source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp rename to source/source_lcao/module_gint/gint_k_pvpr.cpp index 558290f99d..98964645ea 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp +++ b/source/source_lcao/module_gint/gint_k_pvpr.cpp @@ -12,7 +12,7 @@ #include "source_basis/module_ao/ORB_read.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #ifdef __MPI #include #endif diff --git a/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp b/source/source_lcao/module_gint/gint_k_sparse1.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp rename to source/source_lcao/module_gint/gint_k_sparse1.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_rho.cpp b/source/source_lcao/module_gint/gint_rho.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_rho.cpp rename to source/source_lcao/module_gint/gint_rho.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_rho_cpu_interface.cpp b/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_rho_cpu_interface.cpp rename to source/source_lcao/module_gint/gint_rho_cpu_interface.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_rho_gpu.cu b/source/source_lcao/module_gint/gint_rho_gpu.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_rho_gpu.cu rename to source/source_lcao/module_gint/gint_rho_gpu.cu diff --git a/source/module_hamilt_lcao/module_gint/gint_rho_gpu.h b/source/source_lcao/module_gint/gint_rho_gpu.h similarity index 95% rename from source/module_hamilt_lcao/module_gint/gint_rho_gpu.h rename to source/source_lcao/module_gint/gint_rho_gpu.h index 77459bfe9a..7dba352a84 100644 --- a/source/module_hamilt_lcao/module_gint/gint_rho_gpu.h +++ b/source/source_lcao/module_gint/gint_rho_gpu.h @@ -4,8 +4,8 @@ #include // for CUDA_VERSION #include -#include "module_hamilt_lcao/module_gint/gint.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_gint/gint.h" +#include "source_lcao/module_gint/grid_technique.h" namespace GintKernel { diff --git a/source/module_hamilt_lcao/module_gint/gint_tau.cpp b/source/source_lcao/module_gint/gint_tau.cpp similarity index 94% rename from source/module_hamilt_lcao/module_gint/gint_tau.cpp rename to source/source_lcao/module_gint/gint_tau.cpp index 60814da53b..f3f109ee13 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tau.cpp +++ b/source/source_lcao/module_gint/gint_tau.cpp @@ -10,7 +10,7 @@ #include "source_base/array_pool.h" #include "gint_tools.h" #include "source_base/memory.h" -#include "module_hamilt_lcao/module_gint/grid_technique.h" +#include "source_lcao/module_gint/grid_technique.h" void Gint::cal_meshball_tau( diff --git a/source/module_hamilt_lcao/module_gint/gint_tools.cpp b/source/source_lcao/module_gint/gint_tools.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_tools.cpp rename to source/source_lcao/module_gint/gint_tools.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_tools.h b/source/source_lcao/module_gint/gint_tools.h similarity index 99% rename from source/module_hamilt_lcao/module_gint/gint_tools.h rename to source/source_lcao/module_gint/gint_tools.h index 285de07715..a7f0e1b0d0 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tools.h +++ b/source/source_lcao/module_gint/gint_tools.h @@ -5,7 +5,7 @@ #define GINT_TOOLS_H #include "grid_technique.h" #include "source_estate/module_charge/charge.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_base/array_pool.h" #include diff --git a/source/module_hamilt_lcao/module_gint/gint_vl.cpp b/source/source_lcao/module_gint/gint_vl.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_vl.cpp rename to source/source_lcao/module_gint/gint_vl.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_vl_cpu_interface.cpp b/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_vl_cpu_interface.cpp rename to source/source_lcao/module_gint/gint_vl_cpu_interface.cpp diff --git a/source/module_hamilt_lcao/module_gint/gint_vl_gpu.cu b/source/source_lcao/module_gint/gint_vl_gpu.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_vl_gpu.cu rename to source/source_lcao/module_gint/gint_vl_gpu.cu diff --git a/source/module_hamilt_lcao/module_gint/gint_vl_gpu.h b/source/source_lcao/module_gint/gint_vl_gpu.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/gint_vl_gpu.h rename to source/source_lcao/module_gint/gint_vl_gpu.h diff --git a/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp b/source/source_lcao/module_gint/grid_bigcell.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/grid_bigcell.cpp rename to source/source_lcao/module_gint/grid_bigcell.cpp diff --git a/source/module_hamilt_lcao/module_gint/grid_bigcell.h b/source/source_lcao/module_gint/grid_bigcell.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/grid_bigcell.h rename to source/source_lcao/module_gint/grid_bigcell.h diff --git a/source/module_hamilt_lcao/module_gint/grid_meshball.cpp b/source/source_lcao/module_gint/grid_meshball.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/grid_meshball.cpp rename to source/source_lcao/module_gint/grid_meshball.cpp diff --git a/source/module_hamilt_lcao/module_gint/grid_meshball.h b/source/source_lcao/module_gint/grid_meshball.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/grid_meshball.h rename to source/source_lcao/module_gint/grid_meshball.h diff --git a/source/module_hamilt_lcao/module_gint/grid_meshcell.cpp b/source/source_lcao/module_gint/grid_meshcell.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/grid_meshcell.cpp rename to source/source_lcao/module_gint/grid_meshcell.cpp diff --git a/source/module_hamilt_lcao/module_gint/grid_meshcell.h b/source/source_lcao/module_gint/grid_meshcell.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/grid_meshcell.h rename to source/source_lcao/module_gint/grid_meshcell.h diff --git a/source/module_hamilt_lcao/module_gint/grid_meshk.cpp b/source/source_lcao/module_gint/grid_meshk.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/grid_meshk.cpp rename to source/source_lcao/module_gint/grid_meshk.cpp diff --git a/source/module_hamilt_lcao/module_gint/grid_meshk.h b/source/source_lcao/module_gint/grid_meshk.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/grid_meshk.h rename to source/source_lcao/module_gint/grid_meshk.h diff --git a/source/module_hamilt_lcao/module_gint/grid_technique.cpp b/source/source_lcao/module_gint/grid_technique.cpp similarity index 99% rename from source/module_hamilt_lcao/module_gint/grid_technique.cpp rename to source/source_lcao/module_gint/grid_technique.cpp index 4469a833dc..d3440dcd18 100644 --- a/source/module_hamilt_lcao/module_gint/grid_technique.cpp +++ b/source/source_lcao/module_gint/grid_technique.cpp @@ -10,7 +10,7 @@ #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" +#include "source_lcao/module_gint/temp_gint/gint_helper.h" Grid_Technique::Grid_Technique() { #if ((defined __CUDA) /* || (defined __ROCM) */) diff --git a/source/module_hamilt_lcao/module_gint/grid_technique.h b/source/source_lcao/module_gint/grid_technique.h similarity index 98% rename from source/module_hamilt_lcao/module_gint/grid_technique.h rename to source/source_lcao/module_gint/grid_technique.h index 026be1f411..947b8d9337 100644 --- a/source/module_hamilt_lcao/module_gint/grid_technique.h +++ b/source/source_lcao/module_gint/grid_technique.h @@ -6,7 +6,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #if ((defined __CUDA) /* || (defined __ROCM) */) #include "kernels/cuda/gemm_selector.cuh" diff --git a/source/module_hamilt_lcao/module_gint/gtask_force.cpp b/source/source_lcao/module_gint/gtask_force.cpp similarity index 99% rename from source/module_hamilt_lcao/module_gint/gtask_force.cpp rename to source/source_lcao/module_gint/gtask_force.cpp index 66efb96f6d..2fab74907e 100644 --- a/source/module_hamilt_lcao/module_gint/gtask_force.cpp +++ b/source/source_lcao/module_gint/gtask_force.cpp @@ -2,7 +2,7 @@ #include "gint_force_gpu.h" #include "source_base/ylm.h" -#include "module_hamilt_lcao/module_gint/gint_tools.h" +#include "source_lcao/module_gint/gint_tools.h" #include "source_base/vector3.h" namespace GintKernel { diff --git a/source/module_hamilt_lcao/module_gint/gtask_rho.cpp b/source/source_lcao/module_gint/gtask_rho.cpp similarity index 99% rename from source/module_hamilt_lcao/module_gint/gtask_rho.cpp rename to source/source_lcao/module_gint/gtask_rho.cpp index 917fc2bc25..691504d943 100644 --- a/source/module_hamilt_lcao/module_gint/gtask_rho.cpp +++ b/source/source_lcao/module_gint/gtask_rho.cpp @@ -1,6 +1,6 @@ #include "gint_rho_gpu.h" #include "source_base/ylm.h" -#include "module_hamilt_lcao/module_gint/gint_tools.h" +#include "source_lcao/module_gint/gint_tools.h" #include "source_base/vector3.h" #include "omp.h" namespace GintKernel diff --git a/source/module_hamilt_lcao/module_gint/gtask_vl.cpp b/source/source_lcao/module_gint/gtask_vl.cpp similarity index 99% rename from source/module_hamilt_lcao/module_gint/gtask_vl.cpp rename to source/source_lcao/module_gint/gtask_vl.cpp index 673e4635a7..026ed3ffab 100644 --- a/source/module_hamilt_lcao/module_gint/gtask_vl.cpp +++ b/source/source_lcao/module_gint/gtask_vl.cpp @@ -2,7 +2,7 @@ #include "gint_vl_gpu.h" #include "source_base/ylm.h" -#include "module_hamilt_lcao/module_gint/gint_tools.h" +#include "source_lcao/module_gint/gint_tools.h" #include "source_base/vector3.h" namespace GintKernel { diff --git a/source/module_hamilt_lcao/module_gint/init_orb.cpp b/source/source_lcao/module_gint/init_orb.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/init_orb.cpp rename to source/source_lcao/module_gint/init_orb.cpp diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen.cpp b/source/source_lcao/module_gint/kernels/cuda/code_gen.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen.cpp rename to source/source_lcao/module_gint/kernels/cuda/code_gen.cpp diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen.cuh b/source/source_lcao/module_gint/kernels/cuda/code_gen.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen.cuh rename to source/source_lcao/module_gint/kernels/cuda/code_gen.cuh diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_00.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_00.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_00.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_00.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_01.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_01.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_01.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_01.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_02.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_02.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_02.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_02.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_03.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_03.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_03.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_03.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_04.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_04.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_04.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_04.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_05.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_05.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_05.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_05.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_06.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_06.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_06.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_06.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_07.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_07.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_07.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_07.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_08.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_08.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_08.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_08.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_09.cu b/source/source_lcao/module_gint/kernels/cuda/code_gen_09.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/code_gen_09.cu rename to source/source_lcao/module_gint/kernels/cuda/code_gen_09.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/cuda_tools.cu b/source/source_lcao/module_gint/kernels/cuda/cuda_tools.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/cuda_tools.cu rename to source/source_lcao/module_gint/kernels/cuda/cuda_tools.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/cuda_tools.cuh b/source/source_lcao/module_gint/kernels/cuda/cuda_tools.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/cuda_tools.cuh rename to source/source_lcao/module_gint/kernels/cuda/cuda_tools.cuh diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gemm_selector.cu b/source/source_lcao/module_gint/kernels/cuda/gemm_selector.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/gemm_selector.cu rename to source/source_lcao/module_gint/kernels/cuda/gemm_selector.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gemm_selector.cuh b/source/source_lcao/module_gint/kernels/cuda/gemm_selector.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/gemm_selector.cuh rename to source/source_lcao/module_gint/kernels/cuda/gemm_selector.cuh diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gint_force.cu b/source/source_lcao/module_gint/kernels/cuda/gint_force.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/gint_force.cu rename to source/source_lcao/module_gint/kernels/cuda/gint_force.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gint_force.cuh b/source/source_lcao/module_gint/kernels/cuda/gint_force.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/gint_force.cuh rename to source/source_lcao/module_gint/kernels/cuda/gint_force.cuh diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gint_rho.cu b/source/source_lcao/module_gint/kernels/cuda/gint_rho.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/gint_rho.cu rename to source/source_lcao/module_gint/kernels/cuda/gint_rho.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gint_rho.cuh b/source/source_lcao/module_gint/kernels/cuda/gint_rho.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/gint_rho.cuh rename to source/source_lcao/module_gint/kernels/cuda/gint_rho.cuh diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gint_vl.cu b/source/source_lcao/module_gint/kernels/cuda/gint_vl.cu similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/gint_vl.cu rename to source/source_lcao/module_gint/kernels/cuda/gint_vl.cu diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gint_vl.cuh b/source/source_lcao/module_gint/kernels/cuda/gint_vl.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/gint_vl.cuh rename to source/source_lcao/module_gint/kernels/cuda/gint_vl.cuh diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/interp.cuh b/source/source_lcao/module_gint/kernels/cuda/interp.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/interp.cuh rename to source/source_lcao/module_gint/kernels/cuda/interp.cuh diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/sph.cuh b/source/source_lcao/module_gint/kernels/cuda/sph.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/sph.cuh rename to source/source_lcao/module_gint/kernels/cuda/sph.cuh diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh b/source/source_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh similarity index 100% rename from source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh rename to source/source_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh diff --git a/source/module_hamilt_lcao/module_gint/mult_psi_dmr.cpp b/source/source_lcao/module_gint/mult_psi_dmr.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/mult_psi_dmr.cpp rename to source/source_lcao/module_gint/mult_psi_dmr.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/big_grid.cpp b/source/source_lcao/module_gint/temp_gint/big_grid.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/big_grid.cpp rename to source/source_lcao/module_gint/temp_gint/big_grid.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/big_grid.h b/source/source_lcao/module_gint/temp_gint/big_grid.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/big_grid.h rename to source/source_lcao/module_gint/temp_gint/big_grid.h diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/biggrid_info.cpp b/source/source_lcao/module_gint/temp_gint/biggrid_info.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/biggrid_info.cpp rename to source/source_lcao/module_gint/temp_gint/biggrid_info.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/biggrid_info.h b/source/source_lcao/module_gint/temp_gint/biggrid_info.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/biggrid_info.h rename to source/source_lcao/module_gint/temp_gint/biggrid_info.h diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/divide_info.cpp b/source/source_lcao/module_gint/temp_gint/divide_info.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/divide_info.cpp rename to source/source_lcao/module_gint/temp_gint/divide_info.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/divide_info.h b/source/source_lcao/module_gint/temp_gint/divide_info.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/divide_info.h rename to source/source_lcao/module_gint/temp_gint/divide_info.h diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint.cpp b/source/source_lcao/module_gint/temp_gint/gint.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint.cpp rename to source/source_lcao/module_gint/temp_gint/gint.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint.h b/source/source_lcao/module_gint/temp_gint/gint.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint.h rename to source/source_lcao/module_gint/temp_gint/gint.h diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.cpp b/source/source_lcao/module_gint/temp_gint/gint_atom.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.cpp rename to source/source_lcao/module_gint/temp_gint/gint_atom.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h b/source/source_lcao/module_gint/temp_gint/gint_atom.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h rename to source/source_lcao/module_gint/temp_gint/gint_atom.h diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp similarity index 98% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_common.cpp rename to source/source_lcao/module_gint/temp_gint/gint_common.cpp index 52edcf8e18..a196c13e0b 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_common.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp @@ -1,6 +1,6 @@ #include "gint_common.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_parameter/parameter.h" namespace ModuleGint diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_common.h b/source/source_lcao/module_gint/temp_gint/gint_common.h similarity index 84% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_common.h rename to source/source_lcao/module_gint/temp_gint/gint_common.h index 47f0eda35b..9b9347c7bc 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_common.h +++ b/source/source_lcao/module_gint/temp_gint/gint_common.h @@ -1,6 +1,6 @@ #pragma once -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_hamilt_lcao/module_gint/temp_gint/gint_info.h" +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_gint/temp_gint/gint_info.h" namespace ModuleGint { diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl.cpp b/source/source_lcao/module_gint/temp_gint/gint_fvl.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl.cpp rename to source/source_lcao/module_gint/temp_gint/gint_fvl.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl.h b/source/source_lcao/module_gint/temp_gint/gint_fvl.h similarity index 94% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl.h rename to source/source_lcao/module_gint/temp_gint/gint_fvl.h index 013c7b2e0a..42c6e56bc5 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl.h +++ b/source/source_lcao/module_gint/temp_gint/gint_fvl.h @@ -2,7 +2,7 @@ #include #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_base/matrix.h" #include "gint.h" #include "gint_info.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl_meta.cpp b/source/source_lcao/module_gint/temp_gint/gint_fvl_meta.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl_meta.cpp rename to source/source_lcao/module_gint/temp_gint/gint_fvl_meta.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl_meta.h b/source/source_lcao/module_gint/temp_gint/gint_fvl_meta.h similarity index 95% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl_meta.h rename to source/source_lcao/module_gint/temp_gint/gint_fvl_meta.h index 636bbc47b5..d9f904784f 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_fvl_meta.h +++ b/source/source_lcao/module_gint/temp_gint/gint_fvl_meta.h @@ -2,7 +2,7 @@ #include #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_base/matrix.h" #include "gint.h" #include "gint_info.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_helper.h b/source/source_lcao/module_gint/temp_gint/gint_helper.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_helper.h rename to source/source_lcao/module_gint/temp_gint/gint_helper.h diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_info.cpp b/source/source_lcao/module_gint/temp_gint/gint_info.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_info.cpp rename to source/source_lcao/module_gint/temp_gint/gint_info.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_info.h b/source/source_lcao/module_gint/temp_gint/gint_info.h similarity index 97% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_info.h rename to source/source_lcao/module_gint/temp_gint/gint_info.h index c234ec165c..e5d6018667 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_info.h +++ b/source/source_lcao/module_gint/temp_gint/gint_info.h @@ -5,7 +5,7 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" #include "source_cell/atom_spec.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "gint_type.h" #include "big_grid.h" #include "gint_atom.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_interface.cpp b/source/source_lcao/module_gint/temp_gint/gint_interface.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_interface.cpp rename to source/source_lcao/module_gint/temp_gint/gint_interface.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_interface.h b/source/source_lcao/module_gint/temp_gint/gint_interface.h similarity index 95% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_interface.h rename to source/source_lcao/module_gint/temp_gint/gint_interface.h index cec6b12e01..cefaa58e7a 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_interface.h +++ b/source/source_lcao/module_gint/temp_gint/gint_interface.h @@ -1,6 +1,6 @@ #pragma once #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "gint_type.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_rho.cpp b/source/source_lcao/module_gint/temp_gint/gint_rho.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_rho.cpp rename to source/source_lcao/module_gint/temp_gint/gint_rho.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_rho.h b/source/source_lcao/module_gint/temp_gint/gint_rho.h similarity index 92% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_rho.h rename to source/source_lcao/module_gint/temp_gint/gint_rho.h index 6bd2b51030..42710ec105 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_rho.h +++ b/source/source_lcao/module_gint/temp_gint/gint_rho.h @@ -2,7 +2,7 @@ #include #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "gint.h" #include "gint_info.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_tau.cpp b/source/source_lcao/module_gint/temp_gint/gint_tau.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_tau.cpp rename to source/source_lcao/module_gint/temp_gint/gint_tau.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_tau.h b/source/source_lcao/module_gint/temp_gint/gint_tau.h similarity index 92% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_tau.h rename to source/source_lcao/module_gint/temp_gint/gint_tau.h index d36552a79e..1b170e6c49 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_tau.h +++ b/source/source_lcao/module_gint/temp_gint/gint_tau.h @@ -1,7 +1,7 @@ #pragma once #include #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "gint.h" #include "gint_info.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_type.h b/source/source_lcao/module_gint/temp_gint/gint_type.h similarity index 81% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_type.h rename to source/source_lcao/module_gint/temp_gint/gint_type.h index 9cf623765b..a0b21e62cb 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_type.h +++ b/source/source_lcao/module_gint/temp_gint/gint_type.h @@ -1,6 +1,6 @@ #pragma once -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_base/vector3.h" #include "source_base/matrix3.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_vl.cpp rename to source/source_lcao/module_gint/temp_gint/gint_vl.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl.h b/source/source_lcao/module_gint/temp_gint/gint_vl.h similarity index 93% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_vl.h rename to source/source_lcao/module_gint/temp_gint/gint_vl.h index fa3f4b9888..3f24bd6395 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl.h +++ b/source/source_lcao/module_gint/temp_gint/gint_vl.h @@ -2,7 +2,7 @@ #include #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "gint.h" #include "gint_info.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga.cpp rename to source/source_lcao/module_gint/temp_gint/gint_vl_metagga.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga.h b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.h similarity index 93% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga.h rename to source/source_lcao/module_gint/temp_gint/gint_vl_metagga.h index 6ae267f7d4..c6980c953c 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga.h +++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga.h @@ -2,7 +2,7 @@ #include #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "gint.h" #include "gint_info.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp similarity index 97% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp rename to source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp index 986b182c09..400973586d 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp @@ -1,5 +1,5 @@ #include "source_base/global_function.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_base/blas_connector.h" #include "gint_common.h" #include "gint_vl_metagga_nspin4.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h similarity index 94% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h rename to source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h index 40bf386fa3..17aadb4d1e 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h +++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h @@ -2,7 +2,7 @@ #include #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "gint.h" #include "gint_info.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp similarity index 96% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp rename to source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp index db211570ca..5c3bd7a1a2 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp @@ -1,5 +1,5 @@ #include "source_base/global_function.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_base/blas_connector.h" #include "gint_common.h" #include "gint_vl_nspin4.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_nspin4.h b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.h similarity index 94% rename from source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_nspin4.h rename to source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.h index 6338055db6..b570d28087 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_vl_nspin4.h +++ b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.h @@ -2,7 +2,7 @@ #include #include -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "gint.h" #include "gint_info.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/localcell_info.cpp b/source/source_lcao/module_gint/temp_gint/localcell_info.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/localcell_info.cpp rename to source/source_lcao/module_gint/temp_gint/localcell_info.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/localcell_info.h b/source/source_lcao/module_gint/temp_gint/localcell_info.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/localcell_info.h rename to source/source_lcao/module_gint/temp_gint/localcell_info.h diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/meshgrid_info.h b/source/source_lcao/module_gint/temp_gint/meshgrid_info.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/meshgrid_info.h rename to source/source_lcao/module_gint/temp_gint/meshgrid_info.h diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/phi_operator.cpp b/source/source_lcao/module_gint/temp_gint/phi_operator.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/phi_operator.cpp rename to source/source_lcao/module_gint/temp_gint/phi_operator.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/phi_operator.h b/source/source_lcao/module_gint/temp_gint/phi_operator.h similarity index 98% rename from source/module_hamilt_lcao/module_gint/temp_gint/phi_operator.h rename to source/source_lcao/module_gint/temp_gint/phi_operator.h index 5b5366e701..dabd7e34c3 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/phi_operator.h +++ b/source/source_lcao/module_gint/temp_gint/phi_operator.h @@ -3,7 +3,7 @@ #include #include #include -#include +#include #include "big_grid.h" namespace ModuleGint diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/phi_operator.hpp b/source/source_lcao/module_gint/temp_gint/phi_operator.hpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/phi_operator.hpp rename to source/source_lcao/module_gint/temp_gint/phi_operator.hpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/set_ddphi.cpp b/source/source_lcao/module_gint/temp_gint/set_ddphi.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/set_ddphi.cpp rename to source/source_lcao/module_gint/temp_gint/set_ddphi.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/unitcell_info.cpp b/source/source_lcao/module_gint/temp_gint/unitcell_info.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/unitcell_info.cpp rename to source/source_lcao/module_gint/temp_gint/unitcell_info.cpp diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/unitcell_info.h b/source/source_lcao/module_gint/temp_gint/unitcell_info.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/temp_gint/unitcell_info.h rename to source/source_lcao/module_gint/temp_gint/unitcell_info.h diff --git a/source/module_hamilt_lcao/module_gint/test/CMakeLists.txt b/source/source_lcao/module_gint/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_gint/test/CMakeLists.txt rename to source/source_lcao/module_gint/test/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_gint/test/test_sph.cpp b/source/source_lcao/module_gint/test/test_sph.cpp similarity index 100% rename from source/module_hamilt_lcao/module_gint/test/test_sph.cpp rename to source/source_lcao/module_gint/test/test_sph.cpp diff --git a/source/module_hamilt_lcao/module_gint/test/test_sph.cu b/source/source_lcao/module_gint/test/test_sph.cu similarity index 98% rename from source/module_hamilt_lcao/module_gint/test/test_sph.cu rename to source/source_lcao/module_gint/test/test_sph.cu index 58b0a6c329..1dbe0b80d1 100644 --- a/source/module_hamilt_lcao/module_gint/test/test_sph.cu +++ b/source/source_lcao/module_gint/test/test_sph.cu @@ -6,7 +6,7 @@ #include "device_functions.h" #include "device_launch_parameters.h" #include "gtest/gtest.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "test_sph.h" #include "source_base/array_pool.h" using namespace std; diff --git a/source/module_hamilt_lcao/module_gint/test/test_sph.h b/source/source_lcao/module_gint/test/test_sph.h similarity index 100% rename from source/module_hamilt_lcao/module_gint/test/test_sph.h rename to source/source_lcao/module_gint/test/test_sph.h diff --git a/source/module_hamilt_lcao/module_hcontainer/CMakeLists.txt b/source/source_lcao/module_hcontainer/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/CMakeLists.txt rename to source/source_lcao/module_hcontainer/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_hcontainer/atom_pair.cpp b/source/source_lcao/module_hcontainer/atom_pair.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/atom_pair.cpp rename to source/source_lcao/module_hcontainer/atom_pair.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/atom_pair.h b/source/source_lcao/module_hcontainer/atom_pair.h similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/atom_pair.h rename to source/source_lcao/module_hcontainer/atom_pair.h diff --git a/source/module_hamilt_lcao/module_hcontainer/base_matrix.cpp b/source/source_lcao/module_hcontainer/base_matrix.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/base_matrix.cpp rename to source/source_lcao/module_hcontainer/base_matrix.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/base_matrix.h b/source/source_lcao/module_hcontainer/base_matrix.h similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/base_matrix.h rename to source/source_lcao/module_hcontainer/base_matrix.h diff --git a/source/module_hamilt_lcao/module_hcontainer/func_folding.cpp b/source/source_lcao/module_hcontainer/func_folding.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/func_folding.cpp rename to source/source_lcao/module_hcontainer/func_folding.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/func_transfer.cpp b/source/source_lcao/module_hcontainer/func_transfer.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/func_transfer.cpp rename to source/source_lcao/module_hcontainer/func_transfer.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp b/source/source_lcao/module_hcontainer/hcontainer.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp rename to source/source_lcao/module_hcontainer/hcontainer.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer.h b/source/source_lcao/module_hcontainer/hcontainer.h similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/hcontainer.h rename to source/source_lcao/module_hcontainer/hcontainer.h diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h b/source/source_lcao/module_hcontainer/hcontainer_funcs.h similarity index 98% rename from source/module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h rename to source/source_lcao/module_hcontainer/hcontainer_funcs.h index 2243f05ba3..82582cd8ac 100644 --- a/source/module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h +++ b/source/source_lcao/module_hcontainer/hcontainer_funcs.h @@ -1,6 +1,6 @@ #pragma once -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp b/source/source_lcao/module_hcontainer/output_hcontainer.cpp similarity index 99% rename from source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp rename to source/source_lcao/module_hcontainer/output_hcontainer.cpp index 58b939e56f..b884969815 100644 --- a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp +++ b/source/source_lcao/module_hcontainer/output_hcontainer.cpp @@ -1,6 +1,6 @@ #include "output_hcontainer.h" -#include "module_io/sparse_matrix.h" +#include "source_io/sparse_matrix.h" #include diff --git a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.h b/source/source_lcao/module_hcontainer/output_hcontainer.h similarity index 94% rename from source/module_hamilt_lcao/module_hcontainer/output_hcontainer.h rename to source/source_lcao/module_hcontainer/output_hcontainer.h index ea2226b313..6bf7708b1a 100644 --- a/source/module_hamilt_lcao/module_hcontainer/output_hcontainer.h +++ b/source/source_lcao/module_hcontainer/output_hcontainer.h @@ -1,7 +1,7 @@ #ifndef OUTPUT_HCONTAINER_H #define OUTPUT_HCONTAINER_H -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt b/source/source_lcao/module_hcontainer/test/CMakeLists.txt similarity index 91% rename from source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt rename to source/source_lcao/module_hcontainer/test/CMakeLists.txt index e27e4c41aa..2e2dc8859a 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt +++ b/source/source_lcao/module_hcontainer/test/CMakeLists.txt @@ -52,7 +52,7 @@ AddTest( ../hcontainer.cpp ../atom_pair.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../module_io/sparse_matrix.cpp + ../../../source_io/sparse_matrix.cpp ) install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) @@ -66,9 +66,9 @@ AddTest( ../atom_pair.cpp ../output_hcontainer.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../module_io/sparse_matrix.cpp - ../../../module_io/csr_reader.cpp - ../../../module_io/file_reader.cpp - ../../../module_io/output.cpp + ../../../source_io/sparse_matrix.cpp + ../../../source_io/csr_reader.cpp + ../../../source_io/file_reader.cpp + ../../../source_io/output.cpp ) endif() \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_hcontainer/test/parallel_hcontainer_tests.sh b/source/source_lcao/module_hcontainer/test/parallel_hcontainer_tests.sh similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/test/parallel_hcontainer_tests.sh rename to source/source_lcao/module_hcontainer/test/parallel_hcontainer_tests.sh diff --git a/source/module_hamilt_lcao/module_hcontainer/test/prepare_unitcell.h b/source/source_lcao/module_hcontainer/test/prepare_unitcell.h similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/test/prepare_unitcell.h rename to source/source_lcao/module_hcontainer/test/prepare_unitcell.h diff --git a/source/module_hamilt_lcao/module_hcontainer/test/support/SR.csr b/source/source_lcao/module_hcontainer/test/support/SR.csr similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/test/support/SR.csr rename to source/source_lcao/module_hcontainer/test/support/SR.csr diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_func_folding.cpp b/source/source_lcao/module_hcontainer/test/test_func_folding.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/test/test_func_folding.cpp rename to source/source_lcao/module_hcontainer/test/test_func_folding.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer.cpp b/source/source_lcao/module_hcontainer/test/test_hcontainer.cpp similarity index 99% rename from source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer.cpp rename to source/source_lcao/module_hcontainer/test/test_hcontainer.cpp index 6d6b0fe39d..536eb8744e 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer.cpp +++ b/source/source_lcao/module_hcontainer/test/test_hcontainer.cpp @@ -1,5 +1,5 @@ #include "gtest/gtest.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" /** * Unit test of HContainer diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_complex.cpp b/source/source_lcao/module_hcontainer/test/test_hcontainer_complex.cpp similarity index 99% rename from source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_complex.cpp rename to source/source_lcao/module_hcontainer/test/test_hcontainer_complex.cpp index 60a87eedec..954e7cfd6e 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_complex.cpp +++ b/source/source_lcao/module_hcontainer/test/test_hcontainer_complex.cpp @@ -1,5 +1,5 @@ #include "gtest/gtest.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" /** * Unit test of HContainer diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp b/source/source_lcao/module_hcontainer/test/test_hcontainer_output.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp rename to source/source_lcao/module_hcontainer/test/test_hcontainer_output.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp b/source/source_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp similarity index 99% rename from source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp rename to source/source_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp index 9eb9a533f5..c75df807ac 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp +++ b/source/source_lcao/module_hcontainer/test/test_hcontainer_readCSR.cpp @@ -1,6 +1,6 @@ #include "../hcontainer.h" #include "../output_hcontainer.h" -#include "module_io/csr_reader.h" +#include "source_io/csr_reader.h" #include "prepare_unitcell.h" #include "gmock/gmock.h" diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_time.cpp b/source/source_lcao/module_hcontainer/test/test_hcontainer_time.cpp similarity index 98% rename from source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_time.cpp rename to source/source_lcao/module_hcontainer/test/test_hcontainer_time.cpp index 4f5a5b5fc4..d60e4495ed 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_time.cpp +++ b/source/source_lcao/module_hcontainer/test/test_hcontainer_time.cpp @@ -1,5 +1,5 @@ #include "gtest/gtest.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include // test_size is the number of atoms in the unitcell diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_transfer.cpp b/source/source_lcao/module_hcontainer/test/test_transfer.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/test/test_transfer.cpp rename to source/source_lcao/module_hcontainer/test/test_transfer.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/test/tmp_mocks.cpp b/source/source_lcao/module_hcontainer/test/tmp_mocks.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/test/tmp_mocks.cpp rename to source/source_lcao/module_hcontainer/test/tmp_mocks.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/transfer.cpp b/source/source_lcao/module_hcontainer/transfer.cpp similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/transfer.cpp rename to source/source_lcao/module_hcontainer/transfer.cpp diff --git a/source/module_hamilt_lcao/module_hcontainer/transfer.h b/source/source_lcao/module_hcontainer/transfer.h similarity index 100% rename from source/module_hamilt_lcao/module_hcontainer/transfer.h rename to source/source_lcao/module_hcontainer/transfer.h diff --git a/source/module_hamilt_lcao/module_tddft/CMakeLists.txt b/source/source_lcao/module_tddft/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_tddft/CMakeLists.txt rename to source/source_lcao/module_tddft/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_tddft/band_energy.cpp b/source/source_lcao/module_tddft/band_energy.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/band_energy.cpp rename to source/source_lcao/module_tddft/band_energy.cpp diff --git a/source/module_hamilt_lcao/module_tddft/band_energy.h b/source/source_lcao/module_tddft/band_energy.h similarity index 100% rename from source/module_hamilt_lcao/module_tddft/band_energy.h rename to source/source_lcao/module_tddft/band_energy.h diff --git a/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp b/source/source_lcao/module_tddft/evolve_elec.cpp similarity index 98% rename from source/module_hamilt_lcao/module_tddft/evolve_elec.cpp rename to source/source_lcao/module_tddft/evolve_elec.cpp index f9c31081f3..3a1cfd25db 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp +++ b/source/source_lcao/module_tddft/evolve_elec.cpp @@ -4,8 +4,8 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.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 "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/module_dftu/dftu.h" #include "source_pw/hamilt_pwdft/global.h" namespace module_tddft diff --git a/source/module_hamilt_lcao/module_tddft/evolve_elec.h b/source/source_lcao/module_tddft/evolve_elec.h similarity index 99% rename from source/module_hamilt_lcao/module_tddft/evolve_elec.h rename to source/source_lcao/module_tddft/evolve_elec.h index 3433b5d223..4763129f6e 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_elec.h +++ b/source/source_lcao/module_tddft/evolve_elec.h @@ -10,7 +10,7 @@ #include "source_base/scalapack_connector.h" // Cpxgemr2d #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 "source_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_psi/psi.h" //----------------------------------------------------------- diff --git a/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp b/source/source_lcao/module_tddft/evolve_psi.cpp similarity index 99% rename from source/module_hamilt_lcao/module_tddft/evolve_psi.cpp rename to source/source_lcao/module_tddft/evolve_psi.cpp index 01c81995da..269bd44fa7 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp +++ b/source/source_lcao/module_tddft/evolve_psi.cpp @@ -7,7 +7,7 @@ #include "source_base/module_container/ATen/kernels/lapack.h" // cuSOLVER handle #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 "source_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "norm_psi.h" diff --git a/source/module_hamilt_lcao/module_tddft/evolve_psi.h b/source/source_lcao/module_tddft/evolve_psi.h similarity index 96% rename from source/module_hamilt_lcao/module_tddft/evolve_psi.h rename to source/source_lcao/module_tddft/evolve_psi.h index e1b64f7c9b..ed00d32591 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_psi.h +++ b/source/source_lcao/module_tddft/evolve_psi.h @@ -9,7 +9,7 @@ #include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor #include "source_base/module_container/ATen/core/tensor_map.h" // TensorMap #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" namespace module_tddft { diff --git a/source/module_hamilt_lcao/module_tddft/middle_hamilt.cpp b/source/source_lcao/module_tddft/middle_hamilt.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/middle_hamilt.cpp rename to source/source_lcao/module_tddft/middle_hamilt.cpp diff --git a/source/module_hamilt_lcao/module_tddft/middle_hamilt.h b/source/source_lcao/module_tddft/middle_hamilt.h similarity index 100% rename from source/module_hamilt_lcao/module_tddft/middle_hamilt.h rename to source/source_lcao/module_tddft/middle_hamilt.h diff --git a/source/module_hamilt_lcao/module_tddft/norm_psi.cpp b/source/source_lcao/module_tddft/norm_psi.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/norm_psi.cpp rename to source/source_lcao/module_tddft/norm_psi.cpp diff --git a/source/module_hamilt_lcao/module_tddft/norm_psi.h b/source/source_lcao/module_tddft/norm_psi.h similarity index 100% rename from source/module_hamilt_lcao/module_tddft/norm_psi.h rename to source/source_lcao/module_tddft/norm_psi.h diff --git a/source/module_hamilt_lcao/module_tddft/propagator.cpp b/source/source_lcao/module_tddft/propagator.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/propagator.cpp rename to source/source_lcao/module_tddft/propagator.cpp diff --git a/source/module_hamilt_lcao/module_tddft/propagator.h b/source/source_lcao/module_tddft/propagator.h similarity index 100% rename from source/module_hamilt_lcao/module_tddft/propagator.h rename to source/source_lcao/module_tddft/propagator.h diff --git a/source/module_hamilt_lcao/module_tddft/propagator_cn2.cpp b/source/source_lcao/module_tddft/propagator_cn2.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/propagator_cn2.cpp rename to source/source_lcao/module_tddft/propagator_cn2.cpp diff --git a/source/module_hamilt_lcao/module_tddft/propagator_etrs.cpp b/source/source_lcao/module_tddft/propagator_etrs.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/propagator_etrs.cpp rename to source/source_lcao/module_tddft/propagator_etrs.cpp diff --git a/source/module_hamilt_lcao/module_tddft/propagator_taylor.cpp b/source/source_lcao/module_tddft/propagator_taylor.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/propagator_taylor.cpp rename to source/source_lcao/module_tddft/propagator_taylor.cpp diff --git a/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.cpp b/source/source_lcao/module_tddft/snap_psibeta_half_tddft.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.cpp rename to source/source_lcao/module_tddft/snap_psibeta_half_tddft.cpp diff --git a/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h b/source/source_lcao/module_tddft/snap_psibeta_half_tddft.h similarity index 100% rename from source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h rename to source/source_lcao/module_tddft/snap_psibeta_half_tddft.h diff --git a/source/module_hamilt_lcao/module_tddft/solve_propagation.cpp b/source/source_lcao/module_tddft/solve_propagation.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/solve_propagation.cpp rename to source/source_lcao/module_tddft/solve_propagation.cpp diff --git a/source/module_hamilt_lcao/module_tddft/solve_propagation.h b/source/source_lcao/module_tddft/solve_propagation.h similarity index 100% rename from source/module_hamilt_lcao/module_tddft/solve_propagation.h rename to source/source_lcao/module_tddft/solve_propagation.h diff --git a/source/module_hamilt_lcao/module_tddft/td_current.cpp b/source/source_lcao/module_tddft/td_current.cpp similarity index 99% rename from source/module_hamilt_lcao/module_tddft/td_current.cpp rename to source/source_lcao/module_tddft/td_current.cpp index d307b5a256..37432434c2 100644 --- a/source/module_hamilt_lcao/module_tddft/td_current.cpp +++ b/source/source_lcao/module_tddft/td_current.cpp @@ -2,7 +2,7 @@ #ifdef __LCAO #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h" +#include "source_lcao/module_tddft/snap_psibeta_half_tddft.h" #ifdef _OPENMP #include #include diff --git a/source/module_hamilt_lcao/module_tddft/td_current.h b/source/source_lcao/module_tddft/td_current.h similarity index 97% rename from source/module_hamilt_lcao/module_tddft/td_current.h rename to source/source_lcao/module_tddft/td_current.h index 1b9e48d385..c2e6184580 100644 --- a/source/module_hamilt_lcao/module_tddft/td_current.h +++ b/source/source_lcao/module_tddft/td_current.h @@ -4,7 +4,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include "source_basis/module_nao/two_center_integrator.h" #include "td_velocity.h" #include "source_base/vector3.h" diff --git a/source/module_hamilt_lcao/module_tddft/td_velocity.cpp b/source/source_lcao/module_tddft/td_velocity.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/td_velocity.cpp rename to source/source_lcao/module_tddft/td_velocity.cpp diff --git a/source/module_hamilt_lcao/module_tddft/td_velocity.h b/source/source_lcao/module_tddft/td_velocity.h similarity index 97% rename from source/module_hamilt_lcao/module_tddft/td_velocity.h rename to source/source_lcao/module_tddft/td_velocity.h index a16e2b83e8..36dd105240 100644 --- a/source/module_hamilt_lcao/module_tddft/td_velocity.h +++ b/source/source_lcao/module_tddft/td_velocity.h @@ -2,7 +2,7 @@ #define TD_VELOCITY_H #include "source_base/abfs-vector3_order.h" #include "source_base/timer.h" -#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer.h" #include // Class to store TDDFT velocity gauge infos. diff --git a/source/module_hamilt_lcao/module_tddft/test/CMakeLists.txt b/source/source_lcao/module_tddft/test/CMakeLists.txt similarity index 100% rename from source/module_hamilt_lcao/module_tddft/test/CMakeLists.txt rename to source/source_lcao/module_tddft/test/CMakeLists.txt diff --git a/source/module_hamilt_lcao/module_tddft/test/band_energy_test.cpp b/source/source_lcao/module_tddft/test/band_energy_test.cpp similarity index 95% rename from source/module_hamilt_lcao/module_tddft/test/band_energy_test.cpp rename to source/source_lcao/module_tddft/test/band_energy_test.cpp index e17a684559..ef794e5b5b 100644 --- a/source/module_hamilt_lcao/module_tddft/test/band_energy_test.cpp +++ b/source/source_lcao/module_tddft/test/band_energy_test.cpp @@ -1,11 +1,11 @@ -#include "module_hamilt_lcao/module_tddft/band_energy.h" +#include "source_lcao/module_tddft/band_energy.h" #include #include #include #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_tddft/evolve_elec.h" +#include "source_lcao/module_tddft/evolve_elec.h" #include "tddft_test.h" /************************************************ diff --git a/source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp b/source/source_lcao/module_tddft/test/middle_hamilt_test.cpp similarity index 99% rename from source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp rename to source/source_lcao/module_tddft/test/middle_hamilt_test.cpp index 3c71dd70d0..a464d7144e 100644 --- a/source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp +++ b/source/source_lcao/module_tddft/test/middle_hamilt_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_lcao/module_tddft/middle_hamilt.h" +#include "source_lcao/module_tddft/middle_hamilt.h" #include "source_base/global_variable.h" // GlobalV::ofs_running #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/module_hamilt_lcao/module_tddft/test/norm_psi_test.cpp b/source/source_lcao/module_tddft/test/norm_psi_test.cpp similarity index 98% rename from source/module_hamilt_lcao/module_tddft/test/norm_psi_test.cpp rename to source/source_lcao/module_tddft/test/norm_psi_test.cpp index 0f7b85e837..01b516cf2e 100644 --- a/source/module_hamilt_lcao/module_tddft/test/norm_psi_test.cpp +++ b/source/source_lcao/module_tddft/test/norm_psi_test.cpp @@ -1,4 +1,4 @@ -#include "module_hamilt_lcao/module_tddft/norm_psi.h" +#include "source_lcao/module_tddft/norm_psi.h" #include "source_base/global_variable.h" // GlobalV::ofs_running #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/module_hamilt_lcao/module_tddft/test/propagator_test1.cpp b/source/source_lcao/module_tddft/test/propagator_test1.cpp similarity index 98% rename from source/module_hamilt_lcao/module_tddft/test/propagator_test1.cpp rename to source/source_lcao/module_tddft/test/propagator_test1.cpp index 82838d5e81..0fd7090c24 100644 --- a/source/module_hamilt_lcao/module_tddft/test/propagator_test1.cpp +++ b/source/source_lcao/module_tddft/test/propagator_test1.cpp @@ -2,7 +2,7 @@ #define private public #define protected public #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_tddft/propagator.h" +#include "source_lcao/module_tddft/propagator.h" #include "module_parameter/parameter.h" #include "tddft_test.h" diff --git a/source/module_hamilt_lcao/module_tddft/test/propagator_test2.cpp b/source/source_lcao/module_tddft/test/propagator_test2.cpp similarity index 98% rename from source/module_hamilt_lcao/module_tddft/test/propagator_test2.cpp rename to source/source_lcao/module_tddft/test/propagator_test2.cpp index 9fb8ea0a11..be5864d896 100644 --- a/source/module_hamilt_lcao/module_tddft/test/propagator_test2.cpp +++ b/source/source_lcao/module_tddft/test/propagator_test2.cpp @@ -2,7 +2,7 @@ #define private public #define protected public #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_tddft/propagator.h" +#include "source_lcao/module_tddft/propagator.h" #include "module_parameter/parameter.h" #include "tddft_test.h" diff --git a/source/module_hamilt_lcao/module_tddft/test/propagator_test3.cpp b/source/source_lcao/module_tddft/test/propagator_test3.cpp similarity index 98% rename from source/module_hamilt_lcao/module_tddft/test/propagator_test3.cpp rename to source/source_lcao/module_tddft/test/propagator_test3.cpp index eb19445c02..66f0b885f5 100644 --- a/source/module_hamilt_lcao/module_tddft/test/propagator_test3.cpp +++ b/source/source_lcao/module_tddft/test/propagator_test3.cpp @@ -2,7 +2,7 @@ #define private public #define protected public #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_tddft/propagator.h" +#include "source_lcao/module_tddft/propagator.h" #include "module_parameter/parameter.h" #include "tddft_test.h" diff --git a/source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp b/source/source_lcao/module_tddft/test/tddft_test.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp rename to source/source_lcao/module_tddft/test/tddft_test.cpp diff --git a/source/module_hamilt_lcao/module_tddft/test/tddft_test.h b/source/source_lcao/module_tddft/test/tddft_test.h similarity index 100% rename from source/module_hamilt_lcao/module_tddft/test/tddft_test.h rename to source/source_lcao/module_tddft/test/tddft_test.h diff --git a/source/module_hamilt_lcao/module_tddft/test/upsi_test1.cpp b/source/source_lcao/module_tddft/test/upsi_test1.cpp similarity index 97% rename from source/module_hamilt_lcao/module_tddft/test/upsi_test1.cpp rename to source/source_lcao/module_tddft/test/upsi_test1.cpp index 80ca58ba70..ff51710b21 100644 --- a/source/module_hamilt_lcao/module_tddft/test/upsi_test1.cpp +++ b/source/source_lcao/module_tddft/test/upsi_test1.cpp @@ -1,6 +1,6 @@ #include "source_base/global_variable.h" // GlobalV::ofs_running #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_tddft/upsi.h" +#include "source_lcao/module_tddft/upsi.h" #include "tddft_test.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/test/upsi_test2.cpp b/source/source_lcao/module_tddft/test/upsi_test2.cpp similarity index 97% rename from source/module_hamilt_lcao/module_tddft/test/upsi_test2.cpp rename to source/source_lcao/module_tddft/test/upsi_test2.cpp index 7d2bb68171..516417459b 100644 --- a/source/module_hamilt_lcao/module_tddft/test/upsi_test2.cpp +++ b/source/source_lcao/module_tddft/test/upsi_test2.cpp @@ -1,6 +1,6 @@ #include "source_base/global_variable.h" // GlobalV::ofs_running #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_tddft/upsi.h" +#include "source_lcao/module_tddft/upsi.h" #include "tddft_test.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/test/upsi_test3.cpp b/source/source_lcao/module_tddft/test/upsi_test3.cpp similarity index 98% rename from source/module_hamilt_lcao/module_tddft/test/upsi_test3.cpp rename to source/source_lcao/module_tddft/test/upsi_test3.cpp index 4f5d0e5c96..4c05ba7444 100644 --- a/source/module_hamilt_lcao/module_tddft/test/upsi_test3.cpp +++ b/source/source_lcao/module_tddft/test/upsi_test3.cpp @@ -1,6 +1,6 @@ #include "source_base/global_variable.h" // GlobalV::ofs_running #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_hamilt_lcao/module_tddft/upsi.h" +#include "source_lcao/module_tddft/upsi.h" #include "tddft_test.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/upsi.cpp b/source/source_lcao/module_tddft/upsi.cpp similarity index 100% rename from source/module_hamilt_lcao/module_tddft/upsi.cpp rename to source/source_lcao/module_tddft/upsi.cpp diff --git a/source/module_hamilt_lcao/module_tddft/upsi.h b/source/source_lcao/module_tddft/upsi.h similarity index 100% rename from source/module_hamilt_lcao/module_tddft/upsi.h rename to source/source_lcao/module_tddft/upsi.h diff --git a/source/source_main/driver.cpp b/source/source_main/driver.cpp index 484ca291fc..a6336406ad 100644 --- a/source/source_main/driver.cpp +++ b/source/source_main/driver.cpp @@ -5,12 +5,12 @@ #include "source_base/timer.h" #include "source_esolver/esolver.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" -#include "module_io/print_info.h" -#include "module_io/read_input.h" -#include "module_io/winput.h" +#include "source_io/cal_test.h" +#include "source_io/input_conv.h" +#include "source_io/para_json.h" +#include "source_io/print_info.h" +#include "source_io/read_input.h" +#include "source_io/winput.h" #include "module_parameter/parameter.h" #include "source_main/version.h" Driver::Driver() diff --git a/source/source_main/driver_run.cpp b/source/source_main/driver_run.cpp index c643111c7c..6833eb4fa6 100644 --- a/source/source_main/driver_run.cpp +++ b/source/source_main/driver_run.cpp @@ -3,10 +3,10 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.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" -#include "module_io/winput.h" -#include "module_md/run_md.h" +#include "source_io/para_json.h" +#include "source_io/print_info.h" +#include "source_io/winput.h" +#include "source_md/run_md.h" /** * @brief This is the driver function which defines the workflow of ABACUS diff --git a/source/source_main/main.cpp b/source/source_main/main.cpp index fb129029e2..89c38e7e7a 100644 --- a/source/source_main/main.cpp +++ b/source/source_main/main.cpp @@ -6,7 +6,7 @@ #include "source_main/driver.h" #include "fftw3.h" #include "source_base/parallel_global.h" -#include "module_io/parse_args.h" +#include "source_io/parse_args.h" #include "module_parameter/parameter.h" #ifdef _OPENMP #include diff --git a/source/module_md/CMakeLists.txt b/source/source_md/CMakeLists.txt similarity index 100% rename from source/module_md/CMakeLists.txt rename to source/source_md/CMakeLists.txt diff --git a/source/module_md/fire.cpp b/source/source_md/fire.cpp similarity index 100% rename from source/module_md/fire.cpp rename to source/source_md/fire.cpp diff --git a/source/module_md/fire.h b/source/source_md/fire.h similarity index 100% rename from source/module_md/fire.h rename to source/source_md/fire.h diff --git a/source/module_md/langevin.cpp b/source/source_md/langevin.cpp similarity index 100% rename from source/module_md/langevin.cpp rename to source/source_md/langevin.cpp diff --git a/source/module_md/langevin.h b/source/source_md/langevin.h similarity index 100% rename from source/module_md/langevin.h rename to source/source_md/langevin.h diff --git a/source/module_md/md_base.cpp b/source/source_md/md_base.cpp similarity index 99% rename from source/module_md/md_base.cpp rename to source/source_md/md_base.cpp index 96bdbd8cb2..cf15aedcaf 100644 --- a/source/module_md/md_base.cpp +++ b/source/source_md/md_base.cpp @@ -3,7 +3,7 @@ #ifdef __MPI #include "mpi.h" #endif -#include "module_io/print_info.h" +#include "source_io/print_info.h" #include "source_cell/update_cell.h" MD_base::MD_base(const Parameter& param_in, UnitCell& unit_in) : mdp(param_in.mdp), ucell(unit_in) { diff --git a/source/module_md/md_base.h b/source/source_md/md_base.h similarity index 100% rename from source/module_md/md_base.h rename to source/source_md/md_base.h diff --git a/source/module_md/md_func.cpp b/source/source_md/md_func.cpp similarity index 99% rename from source/module_md/md_func.cpp rename to source/source_md/md_func.cpp index a02235fc1c..245992401e 100644 --- a/source/module_md/md_func.cpp +++ b/source/source_md/md_func.cpp @@ -304,7 +304,7 @@ void print_stress(std::ofstream& ofs, const ModuleBase::matrix& virial, const Mo ofs << " ELECTRONIC PART OF STRESS: " << virial_scalar * unit_transform << " kbar" << std::endl; ofs << " IONIC (KINETIC) PART OF STRESS: " << (stress_scalar - virial_scalar) * unit_transform << " kbar" << std::endl; - // one should use 'print_stress' function in ../source/module_io/output_log.cpp + // one should use 'print_stress' function in ../source/source_io/output_log.cpp /* ofs.unsetf(std::ios::fixed); ofs << std::setprecision(8) << std::endl; diff --git a/source/module_md/md_func.h b/source/source_md/md_func.h similarity index 100% rename from source/module_md/md_func.h rename to source/source_md/md_func.h diff --git a/source/module_md/msst.cpp b/source/source_md/msst.cpp similarity index 100% rename from source/module_md/msst.cpp rename to source/source_md/msst.cpp diff --git a/source/module_md/msst.h b/source/source_md/msst.h similarity index 100% rename from source/module_md/msst.h rename to source/source_md/msst.h diff --git a/source/module_md/nhchain.cpp b/source/source_md/nhchain.cpp similarity index 100% rename from source/module_md/nhchain.cpp rename to source/source_md/nhchain.cpp diff --git a/source/module_md/nhchain.h b/source/source_md/nhchain.h similarity index 100% rename from source/module_md/nhchain.h rename to source/source_md/nhchain.h diff --git a/source/module_md/run_md.cpp b/source/source_md/run_md.cpp similarity index 99% rename from source/module_md/run_md.cpp rename to source/source_md/run_md.cpp index c06ecf1ad2..c0af04d8ef 100644 --- a/source/module_md/run_md.cpp +++ b/source/source_md/run_md.cpp @@ -6,7 +6,7 @@ #include "md_func.h" #include "source_base/global_file.h" #include "source_base/timer.h" -#include "module_io/print_info.h" +#include "source_io/print_info.h" #include "msst.h" #include "nhchain.h" #include "verlet.h" diff --git a/source/module_md/run_md.h b/source/source_md/run_md.h similarity index 100% rename from source/module_md/run_md.h rename to source/source_md/run_md.h diff --git a/source/module_md/test/CMakeLists.txt b/source/source_md/test/CMakeLists.txt similarity index 94% rename from source/module_md/test/CMakeLists.txt rename to source/source_md/test/CMakeLists.txt index 2a8808efde..81e7bd972b 100644 --- a/source/module_md/test/CMakeLists.txt +++ b/source/source_md/test/CMakeLists.txt @@ -44,10 +44,10 @@ list(APPEND depend_files ../../source_cell/module_neighbor/sltk_atom.cpp ../../source_cell/module_neighbor/sltk_grid.cpp ../../source_cell/module_neighbor/sltk_grid_driver.cpp - ../../module_io/output.cpp - ../../module_io/output_log.cpp - ../../module_io/print_info.cpp - ../../module_io/cif_io.cpp + ../../source_io/output.cpp + ../../source_io/output_log.cpp + ../../source_io/print_info.cpp + ../../source_io/cif_io.cpp ../../source_esolver/esolver_lj.cpp ../../source_base/parallel_reduce.cpp ../../source_base/parallel_global.cpp @@ -96,7 +96,7 @@ AddTest( SOURCES nhchain_test.cpp ../md_base.cpp ../nhchain.cpp - ../../module_io/output.cpp + ../../source_io/output.cpp ${depend_files} ) @@ -107,7 +107,7 @@ AddTest( ../md_base.cpp ../msst.cpp ../../source_cell/update_cell.cpp - ../../module_io/output.cpp + ../../source_io/output.cpp ${depend_files} ) diff --git a/source/module_md/test/fire_test.cpp b/source/source_md/test/fire_test.cpp similarity index 99% rename from source/module_md/test/fire_test.cpp rename to source/source_md/test/fire_test.cpp index c95bcd3f4f..e0d488c942 100644 --- a/source/module_md/test/fire_test.cpp +++ b/source/source_md/test/fire_test.cpp @@ -6,7 +6,7 @@ #define private public #define protected public #include "source_esolver/esolver_lj.h" -#include "module_md/fire.h" +#include "source_md/fire.h" #include "setcell.h" #define doublethreshold 1e-12 diff --git a/source/module_md/test/langevin_test.cpp b/source/source_md/test/langevin_test.cpp similarity index 99% rename from source/module_md/test/langevin_test.cpp rename to source/source_md/test/langevin_test.cpp index b4c0aae819..aee7af90b6 100644 --- a/source/module_md/test/langevin_test.cpp +++ b/source/source_md/test/langevin_test.cpp @@ -6,7 +6,7 @@ #define private public #define protected public #include "source_esolver/esolver_lj.h" -#include "module_md/langevin.h" +#include "source_md/langevin.h" #include "setcell.h" #define doublethreshold 1e-12 diff --git a/source/module_md/test/lj_pot_test.cpp b/source/source_md/test/lj_pot_test.cpp similarity index 99% rename from source/module_md/test/lj_pot_test.cpp rename to source/source_md/test/lj_pot_test.cpp index 6292d37168..ef46cbb79a 100644 --- a/source/module_md/test/lj_pot_test.cpp +++ b/source/source_md/test/lj_pot_test.cpp @@ -2,7 +2,7 @@ #define private public #include "module_parameter/parameter.h" #include "source_esolver/esolver_lj.h" -#include "module_md/md_func.h" +#include "source_md/md_func.h" #include "setcell.h" #undef private #define doublethreshold 1e-12 diff --git a/source/module_md/test/md_func_test.cpp b/source/source_md/test/md_func_test.cpp similarity index 99% rename from source/module_md/test/md_func_test.cpp rename to source/source_md/test/md_func_test.cpp index 3809976407..110c9c6d86 100644 --- a/source/module_md/test/md_func_test.cpp +++ b/source/source_md/test/md_func_test.cpp @@ -6,7 +6,7 @@ #define private public #define protected public #include "source_esolver/esolver_lj.h" -#include "module_md/md_func.h" +#include "source_md/md_func.h" #include "setcell.h" #define doublethreshold 1e-12 diff --git a/source/module_md/test/msst_test.cpp b/source/source_md/test/msst_test.cpp similarity index 99% rename from source/module_md/test/msst_test.cpp rename to source/source_md/test/msst_test.cpp index f8abab678d..7ccfe05091 100644 --- a/source/module_md/test/msst_test.cpp +++ b/source/source_md/test/msst_test.cpp @@ -6,7 +6,7 @@ #define private public #define protected public #include "source_esolver/esolver_lj.h" -#include "module_md/msst.h" +#include "source_md/msst.h" #include "setcell.h" #define doublethreshold 1e-12 diff --git a/source/module_md/test/nhchain_test.cpp b/source/source_md/test/nhchain_test.cpp similarity index 99% rename from source/module_md/test/nhchain_test.cpp rename to source/source_md/test/nhchain_test.cpp index 0613d4e8e1..34ee284d7c 100644 --- a/source/module_md/test/nhchain_test.cpp +++ b/source/source_md/test/nhchain_test.cpp @@ -6,7 +6,7 @@ #define private public #define protected public #include "source_esolver/esolver_lj.h" -#include "module_md/nhchain.h" +#include "source_md/nhchain.h" #include "setcell.h" #define doublethreshold 1e-12 /************************************************ diff --git a/source/module_md/test/setcell.h b/source/source_md/test/setcell.h similarity index 100% rename from source/module_md/test/setcell.h rename to source/source_md/test/setcell.h diff --git a/source/module_md/test/verlet_test.cpp b/source/source_md/test/verlet_test.cpp similarity index 99% rename from source/module_md/test/verlet_test.cpp rename to source/source_md/test/verlet_test.cpp index e12d54f2bf..c9587bdb4f 100644 --- a/source/module_md/test/verlet_test.cpp +++ b/source/source_md/test/verlet_test.cpp @@ -6,7 +6,7 @@ #define private public #define protected public #include "source_esolver/esolver_lj.h" -#include "module_md/verlet.h" +#include "source_md/verlet.h" #include "setcell.h" #define doublethreshold 1e-12 diff --git a/source/module_md/verlet.cpp b/source/source_md/verlet.cpp similarity index 100% rename from source/module_md/verlet.cpp rename to source/source_md/verlet.cpp diff --git a/source/module_md/verlet.h b/source/source_md/verlet.h similarity index 100% rename from source/module_md/verlet.h rename to source/source_md/verlet.h diff --git a/source/source_psi/psi_initializer_atomic.cpp b/source/source_psi/psi_initializer_atomic.cpp index 0e8dae3841..36a331f515 100644 --- a/source/source_psi/psi_initializer_atomic.cpp +++ b/source/source_psi/psi_initializer_atomic.cpp @@ -12,7 +12,7 @@ #include "source_base/global_variable.h" #include "module_parameter/parameter.h" // io support -#include "module_io/write_pao.h" +#include "source_io/write_pao.h" // free function, compared with common radial function normalization, it does not multiply r to function // due to pswfc is already multiplied by r diff --git a/source/source_psi/psi_initializer_file.cpp b/source/source_psi/psi_initializer_file.cpp index 56bb4a5768..84b813ff41 100644 --- a/source/source_psi/psi_initializer_file.cpp +++ b/source/source_psi/psi_initializer_file.cpp @@ -2,8 +2,8 @@ #include "source_base/timer.h" #include "source_cell/klist.h" -#include "module_io/read_wfc_pw.h" -#include "module_io/filename.h" +#include "source_io/read_wfc_pw.h" +#include "source_io/filename.h" #include "module_parameter/parameter.h" template diff --git a/source/source_psi/psi_initializer_nao.cpp b/source/source_psi/psi_initializer_nao.cpp index 63a8aae9ee..ffc1b57b1b 100644 --- a/source/source_psi/psi_initializer_nao.cpp +++ b/source/source_psi/psi_initializer_nao.cpp @@ -16,7 +16,7 @@ #include "source_base/parallel_common.h" #include "source_base/parallel_reduce.h" #endif -#include "module_io/orb_io.h" +#include "source_io/orb_io.h" #include "module_parameter/parameter.h" // GlobalV::NQX and GlobalV::DQ are here #include "module_parameter/parameter.h" diff --git a/source/source_psi/test/CMakeLists.txt b/source/source_psi/test/CMakeLists.txt index 9d374635cd..4743f6d685 100644 --- a/source/source_psi/test/CMakeLists.txt +++ b/source/source_psi/test/CMakeLists.txt @@ -16,11 +16,11 @@ AddTest( ../../source_cell/atom_spec.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/test/support/mock_unitcell.cpp - ../../module_io/orb_io.cpp - ../../module_io/write_pao.cpp - ../../module_io/read_wfc_pw.cpp - ../../module_io/binstream.cpp - ../../module_io/filename.cpp + ../../source_io/orb_io.cpp + ../../source_io/write_pao.cpp + ../../source_io/read_wfc_pw.cpp + ../../source_io/binstream.cpp + ../../source_io/filename.cpp ) endif() diff --git a/source/source_pw/hamilt_ofdft/kedf_ml.h b/source/source_pw/hamilt_ofdft/kedf_ml.h index 045d9e317b..3ca522345f 100644 --- a/source/source_pw/hamilt_ofdft/kedf_ml.h +++ b/source/source_pw/hamilt_ofdft/kedf_ml.h @@ -3,7 +3,7 @@ #ifdef __MLALGO -#include "module_io/cal_mlkedf_descriptors.h" +#include "source_io/cal_mlkedf_descriptors.h" #include #include "source_pw/hamilt_ofdft/kedf_wt.h" diff --git a/source/source_pw/hamilt_ofdft/of_stress_pw.cpp b/source/source_pw/hamilt_ofdft/of_stress_pw.cpp index 90d81aadea..7d6a9a79ef 100644 --- a/source/source_pw/hamilt_ofdft/of_stress_pw.cpp +++ b/source/source_pw/hamilt_ofdft/of_stress_pw.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "source_hamilt/module_vdw/vdw.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/output_log.h" +#include "source_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 // input variable. diff --git a/source/source_pw/hamilt_pwdft/elecond.cpp b/source/source_pw/hamilt_pwdft/elecond.cpp index c665694850..2daf7d5603 100644 --- a/source/source_pw/hamilt_pwdft/elecond.cpp +++ b/source/source_pw/hamilt_pwdft/elecond.cpp @@ -5,7 +5,7 @@ #include "source_base/kernels/math_kernel_op.h" #include "source_base/parallel_device.h" #include "source_estate/occupy.h" -#include "module_io/binstream.h" +#include "source_io/binstream.h" #include "module_parameter/parameter.h" #include diff --git a/source/source_pw/hamilt_pwdft/forces.cpp b/source/source_pw/hamilt_pwdft/forces.cpp index 5641389b8e..3c434bef4a 100644 --- a/source/source_pw/hamilt_pwdft/forces.cpp +++ b/source/source_pw/hamilt_pwdft/forces.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/output_log.h" +#include "source_io/output_log.h" // new #include "source_base/complexmatrix.h" #include "source_base/libm/libm.h" diff --git a/source/source_pw/hamilt_pwdft/forces_cc.cpp b/source/source_pw/hamilt_pwdft/forces_cc.cpp index f80d67ea7b..02ff282c87 100644 --- a/source/source_pw/hamilt_pwdft/forces_cc.cpp +++ b/source/source_pw/hamilt_pwdft/forces_cc.cpp @@ -1,7 +1,7 @@ #include "forces.h" #include "stress_func.h" #include "module_parameter/parameter.h" -#include "module_io/output_log.h" +#include "source_io/output_log.h" // new #include "source_base/complexmatrix.h" #include "source_base/libm/libm.h" diff --git a/source/source_pw/hamilt_pwdft/forces_onsite.cpp b/source/source_pw/hamilt_pwdft/forces_onsite.cpp index f62d08a696..b95115ea8a 100644 --- a/source/source_pw/hamilt_pwdft/forces_onsite.cpp +++ b/source/source_pw/hamilt_pwdft/forces_onsite.cpp @@ -4,8 +4,8 @@ #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" +#include "source_lcao/module_dftu/dftu.h" +#include "source_lcao/module_deltaspin/spin_constrain.h" template void Forces::cal_force_onsite(ModuleBase::matrix& force_onsite, diff --git a/source/source_pw/hamilt_pwdft/forces_scc.cpp b/source/source_pw/hamilt_pwdft/forces_scc.cpp index 4784844e8d..9279a0bbea 100644 --- a/source/source_pw/hamilt_pwdft/forces_scc.cpp +++ b/source/source_pw/hamilt_pwdft/forces_scc.cpp @@ -1,5 +1,5 @@ #include "forces.h" -#include "module_io/output_log.h" +#include "source_io/output_log.h" #include "stress_func.h" // new #include "source_base/complexmatrix.h" diff --git a/source/source_pw/hamilt_pwdft/global.h b/source/source_pw/hamilt_pwdft/global.h index 42741d08a1..f99c3ca21b 100644 --- a/source/source_pw/hamilt_pwdft/global.h +++ b/source/source_pw/hamilt_pwdft/global.h @@ -5,8 +5,8 @@ #include "source_base/global_variable.h" #include "source_estate/module_charge/charge_mixing.h" #include "source_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_io/restart.h" -#include "module_relax/relax_driver.h" +#include "source_io/restart.h" +#include "source_relax/relax_driver.h" #ifdef __EXX #include "source_hamilt/module_xc/exx_info.h" #include "module_ri/exx_lip.h" diff --git a/source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp b/source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp index af925d1604..d08d744803 100644 --- a/source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp +++ b/source/source_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.cpp @@ -4,8 +4,8 @@ #include "source_base/timer.h" #include "source_base/parallel_reduce.h" #include "source_base/tool_quit.h" -#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" -#include "module_hamilt_lcao/module_dftu/dftu.h" +#include "source_lcao/module_deltaspin/spin_constrain.h" +#include "source_lcao/module_dftu/dftu.h" #include "source_pw/hamilt_pwdft/onsite_projector.h" #include "source_pw/hamilt_pwdft/kernels/onsite_op.h" diff --git a/source/source_pw/hamilt_pwdft/stress_func_onsite.cpp b/source/source_pw/hamilt_pwdft/stress_func_onsite.cpp index 36475fe392..77770c9fe9 100644 --- a/source/source_pw/hamilt_pwdft/stress_func_onsite.cpp +++ b/source/source_pw/hamilt_pwdft/stress_func_onsite.cpp @@ -2,8 +2,8 @@ #include "source_base/timer.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" +#include "source_lcao/module_dftu/dftu.h" +#include "source_lcao/module_deltaspin/spin_constrain.h" #include "stress_func.h" // calculate the nonlocal pseudopotential stress in PW template diff --git a/source/source_pw/hamilt_pwdft/stress_pw.cpp b/source/source_pw/hamilt_pwdft/stress_pw.cpp index 91c4a8c53f..cd752414b9 100644 --- a/source/source_pw/hamilt_pwdft/stress_pw.cpp +++ b/source/source_pw/hamilt_pwdft/stress_pw.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "source_hamilt/module_vdw/vdw.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/output_log.h" +#include "source_io/output_log.h" template void Stress_PW::cal_stress(ModuleBase::matrix& sigmatot, diff --git a/source/source_pw/hamilt_pwdft/test/CMakeLists.txt b/source/source_pw/hamilt_pwdft/test/CMakeLists.txt index 0d0e8fd392..c30581b2ee 100644 --- a/source/source_pw/hamilt_pwdft/test/CMakeLists.txt +++ b/source/source_pw/hamilt_pwdft/test/CMakeLists.txt @@ -33,7 +33,7 @@ AddTest( LIBS parameter ${math_libs} base device planewave SOURCES structure_factor_test.cpp ../structure_factor.cpp ../parallel_grid.cpp ../../../source_cell/unitcell.cpp - ../../../module_io/output.cpp + ../../../source_io/output.cpp ../../../source_cell/update_cell.cpp ../../../source_cell/bcast_cell.cpp ../../../source_cell/print_cell.cpp diff --git a/source/source_pw/hamilt_stodft/sto_forces.cpp b/source/source_pw/hamilt_stodft/sto_forces.cpp index 328bc36fe7..fd3395f8bc 100644 --- a/source/source_pw/hamilt_stodft/sto_forces.cpp +++ b/source/source_pw/hamilt_stodft/sto_forces.cpp @@ -6,7 +6,7 @@ #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" #include "source_pw/hamilt_pwdft/global.h" -#include "module_io/output_log.h" +#include "source_io/output_log.h" #include "module_parameter/parameter.h" #include "source_pw/hamilt_pwdft/fs_nonlocal_tools.h" diff --git a/source/source_pw/hamilt_stodft/sto_stress_pw.cpp b/source/source_pw/hamilt_stodft/sto_stress_pw.cpp index 505e702575..55f36c2082 100644 --- a/source/source_pw/hamilt_stodft/sto_stress_pw.cpp +++ b/source/source_pw/hamilt_stodft/sto_stress_pw.cpp @@ -5,7 +5,7 @@ #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 "source_io/output_log.h" #include "module_parameter/parameter.h" template diff --git a/source/module_relax/CMakeLists.txt b/source/source_relax/CMakeLists.txt similarity index 100% rename from source/module_relax/CMakeLists.txt rename to source/source_relax/CMakeLists.txt diff --git a/source/module_relax/bfgs.cpp b/source/source_relax/bfgs.cpp similarity index 100% rename from source/module_relax/bfgs.cpp rename to source/source_relax/bfgs.cpp diff --git a/source/module_relax/bfgs.h b/source/source_relax/bfgs.h similarity index 100% rename from source/module_relax/bfgs.h rename to source/source_relax/bfgs.h diff --git a/source/module_relax/bfgs_basic.cpp b/source/source_relax/bfgs_basic.cpp similarity index 100% rename from source/module_relax/bfgs_basic.cpp rename to source/source_relax/bfgs_basic.cpp diff --git a/source/module_relax/bfgs_basic.h b/source/source_relax/bfgs_basic.h similarity index 100% rename from source/module_relax/bfgs_basic.h rename to source/source_relax/bfgs_basic.h diff --git a/source/module_relax/ions_move_basic.cpp b/source/source_relax/ions_move_basic.cpp similarity index 100% rename from source/module_relax/ions_move_basic.cpp rename to source/source_relax/ions_move_basic.cpp diff --git a/source/module_relax/ions_move_basic.h b/source/source_relax/ions_move_basic.h similarity index 100% rename from source/module_relax/ions_move_basic.h rename to source/source_relax/ions_move_basic.h diff --git a/source/module_relax/ions_move_bfgs.cpp b/source/source_relax/ions_move_bfgs.cpp similarity index 100% rename from source/module_relax/ions_move_bfgs.cpp rename to source/source_relax/ions_move_bfgs.cpp diff --git a/source/module_relax/ions_move_bfgs.h b/source/source_relax/ions_move_bfgs.h similarity index 100% rename from source/module_relax/ions_move_bfgs.h rename to source/source_relax/ions_move_bfgs.h diff --git a/source/module_relax/ions_move_cg.cpp b/source/source_relax/ions_move_cg.cpp similarity index 100% rename from source/module_relax/ions_move_cg.cpp rename to source/source_relax/ions_move_cg.cpp diff --git a/source/module_relax/ions_move_cg.h b/source/source_relax/ions_move_cg.h similarity index 100% rename from source/module_relax/ions_move_cg.h rename to source/source_relax/ions_move_cg.h diff --git a/source/module_relax/ions_move_methods.cpp b/source/source_relax/ions_move_methods.cpp similarity index 100% rename from source/module_relax/ions_move_methods.cpp rename to source/source_relax/ions_move_methods.cpp diff --git a/source/module_relax/ions_move_methods.h b/source/source_relax/ions_move_methods.h similarity index 100% rename from source/module_relax/ions_move_methods.h rename to source/source_relax/ions_move_methods.h diff --git a/source/module_relax/ions_move_sd.cpp b/source/source_relax/ions_move_sd.cpp similarity index 100% rename from source/module_relax/ions_move_sd.cpp rename to source/source_relax/ions_move_sd.cpp diff --git a/source/module_relax/ions_move_sd.h b/source/source_relax/ions_move_sd.h similarity index 100% rename from source/module_relax/ions_move_sd.h rename to source/source_relax/ions_move_sd.h diff --git a/source/module_relax/lattice_change_basic.cpp b/source/source_relax/lattice_change_basic.cpp similarity index 100% rename from source/module_relax/lattice_change_basic.cpp rename to source/source_relax/lattice_change_basic.cpp diff --git a/source/module_relax/lattice_change_basic.h b/source/source_relax/lattice_change_basic.h similarity index 100% rename from source/module_relax/lattice_change_basic.h rename to source/source_relax/lattice_change_basic.h diff --git a/source/module_relax/lattice_change_cg.cpp b/source/source_relax/lattice_change_cg.cpp similarity index 100% rename from source/module_relax/lattice_change_cg.cpp rename to source/source_relax/lattice_change_cg.cpp diff --git a/source/module_relax/lattice_change_cg.h b/source/source_relax/lattice_change_cg.h similarity index 100% rename from source/module_relax/lattice_change_cg.h rename to source/source_relax/lattice_change_cg.h diff --git a/source/module_relax/lattice_change_methods.cpp b/source/source_relax/lattice_change_methods.cpp similarity index 100% rename from source/module_relax/lattice_change_methods.cpp rename to source/source_relax/lattice_change_methods.cpp diff --git a/source/module_relax/lattice_change_methods.h b/source/source_relax/lattice_change_methods.h similarity index 100% rename from source/module_relax/lattice_change_methods.h rename to source/source_relax/lattice_change_methods.h diff --git a/source/module_relax/lbfgs.cpp b/source/source_relax/lbfgs.cpp similarity index 100% rename from source/module_relax/lbfgs.cpp rename to source/source_relax/lbfgs.cpp diff --git a/source/module_relax/lbfgs.h b/source/source_relax/lbfgs.h similarity index 100% rename from source/module_relax/lbfgs.h rename to source/source_relax/lbfgs.h diff --git a/source/module_relax/line_search.cpp b/source/source_relax/line_search.cpp similarity index 100% rename from source/module_relax/line_search.cpp rename to source/source_relax/line_search.cpp diff --git a/source/module_relax/line_search.h b/source/source_relax/line_search.h similarity index 100% rename from source/module_relax/line_search.h rename to source/source_relax/line_search.h diff --git a/source/module_relax/matrix_methods.cpp b/source/source_relax/matrix_methods.cpp similarity index 100% rename from source/module_relax/matrix_methods.cpp rename to source/source_relax/matrix_methods.cpp diff --git a/source/module_relax/matrix_methods.h b/source/source_relax/matrix_methods.h similarity index 100% rename from source/module_relax/matrix_methods.h rename to source/source_relax/matrix_methods.h diff --git a/source/module_relax/relax_driver.cpp b/source/source_relax/relax_driver.cpp similarity index 96% rename from source/module_relax/relax_driver.cpp rename to source/source_relax/relax_driver.cpp index 216ff1f760..e15b294fb1 100644 --- a/source/module_relax/relax_driver.cpp +++ b/source/source_relax/relax_driver.cpp @@ -2,12 +2,12 @@ #include "source_base/global_file.h" #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" -#include "module_io/print_info.h" -#include "module_io/read_exit_file.h" -#include "module_io/write_wfc_r.h" +#include "source_io/cif_io.h" +#include "source_io/json_output/output_info.h" +#include "source_io/output_log.h" +#include "source_io/print_info.h" +#include "source_io/read_exit_file.h" +#include "source_io/write_wfc_r.h" #include "module_parameter/parameter.h" #include "source_cell/print_cell.h" diff --git a/source/module_relax/relax_driver.h b/source/source_relax/relax_driver.h similarity index 100% rename from source/module_relax/relax_driver.h rename to source/source_relax/relax_driver.h diff --git a/source/module_relax/relax_nsync.cpp b/source/source_relax/relax_nsync.cpp similarity index 100% rename from source/module_relax/relax_nsync.cpp rename to source/source_relax/relax_nsync.cpp diff --git a/source/module_relax/relax_nsync.h b/source/source_relax/relax_nsync.h similarity index 100% rename from source/module_relax/relax_nsync.h rename to source/source_relax/relax_nsync.h diff --git a/source/module_relax/relax_sync.cpp b/source/source_relax/relax_sync.cpp similarity index 99% rename from source/module_relax/relax_sync.cpp rename to source/source_relax/relax_sync.cpp index 6480b361b9..9b1ec25daa 100644 --- a/source/module_relax/relax_sync.cpp +++ b/source/source_relax/relax_sync.cpp @@ -8,7 +8,7 @@ #include "source_cell/print_cell.h" #include "source_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" -#include "module_relax/ions_move_basic.h" +#include "source_relax/ions_move_basic.h" #include diff --git a/source/module_relax/relax_sync.h b/source/source_relax/relax_sync.h similarity index 100% rename from source/module_relax/relax_sync.h rename to source/source_relax/relax_sync.h diff --git a/source/module_relax/test/CMakeLists.txt b/source/source_relax/test/CMakeLists.txt similarity index 93% rename from source/module_relax/test/CMakeLists.txt rename to source/source_relax/test/CMakeLists.txt index cd4c61a7a1..5f4364339d 100644 --- a/source/module_relax/test/CMakeLists.txt +++ b/source/source_relax/test/CMakeLists.txt @@ -19,7 +19,7 @@ AddTest( ../../source_base/global_function.cpp ../../source_base/complexmatrix.cpp ../../source_base/matrix.cpp ../../source_base/complexarray.cpp ../../source_base/tool_quit.cpp ../../source_base/realarray.cpp ../../source_base/blas_connector_base.cpp ../../source_base/blas_connector_vector.cpp ../../source_base/blas_connector_matrix.cpp - ../../source_cell/update_cell.cpp ../../source_cell/print_cell.cpp ../../source_cell/bcast_cell.cpp ../../module_io/output.cpp + ../../source_cell/update_cell.cpp ../../source_cell/print_cell.cpp ../../source_cell/bcast_cell.cpp ../../source_io/output.cpp LIBS parameter ${math_libs} ) @@ -27,7 +27,7 @@ list(APPEND cell_source_files ../../source_cell/update_cell.cpp ../../source_cell/bcast_cell.cpp ../../source_cell/print_cell.cpp - ../../module_io/output.cpp + ../../source_io/output.cpp ) AddTest( TARGET lattice_change_methods_test @@ -47,7 +47,7 @@ AddTest( SOURCES lattice_change_cg_test.cpp ../lattice_change_cg.cpp ../lattice_change_basic.cpp - ../../module_io/orb_io.cpp + ../../source_io/orb_io.cpp ) AddTest( @@ -76,7 +76,7 @@ AddTest( ../ions_move_bfgs.cpp ../ions_move_basic.cpp ../bfgs_basic.cpp - ../../module_io/orb_io.cpp + ../../source_io/orb_io.cpp ${cell_source_files} ) @@ -86,7 +86,7 @@ AddTest( SOURCES ions_move_cg_test.cpp ../ions_move_cg.cpp ../ions_move_basic.cpp - ../../module_io/orb_io.cpp + ../../source_io/orb_io.cpp ${cell_source_files} ) diff --git a/source/module_relax/test/bfgs_basic_test.cpp b/source/source_relax/test/bfgs_basic_test.cpp similarity index 99% rename from source/module_relax/test/bfgs_basic_test.cpp rename to source/source_relax/test/bfgs_basic_test.cpp index 14516a38c2..0eb28aa789 100644 --- a/source/module_relax/test/bfgs_basic_test.cpp +++ b/source/source_relax/test/bfgs_basic_test.cpp @@ -1,4 +1,4 @@ -#include "module_relax/ions_move_basic.h" +#include "source_relax/ions_move_basic.h" #include "gmock/gmock.h" #define private public #include "module_parameter/parameter.h" @@ -6,7 +6,7 @@ #include "gtest/gtest.h" #define private public #define protected public -#include "module_relax/bfgs_basic.h" +#include "source_relax/bfgs_basic.h" #undef private #undef protected /************************************************ diff --git a/source/module_relax/test/bfgs_test.cpp b/source/source_relax/test/bfgs_test.cpp similarity index 94% rename from source/module_relax/test/bfgs_test.cpp rename to source/source_relax/test/bfgs_test.cpp index 26cfbaf9b1..dcd9bdaa3c 100644 --- a/source/module_relax/test/bfgs_test.cpp +++ b/source/source_relax/test/bfgs_test.cpp @@ -1,10 +1,10 @@ #include #include "for_test.h" -#include "module_relax/bfgs.h" +#include "source_relax/bfgs.h" #include "source_cell/unitcell.h" #include "source_base/matrix.h" -#include "module_relax/ions_move_basic.h" -#include "module_relax/matrix_methods.h" +#include "source_relax/ions_move_basic.h" +#include "source_relax/matrix_methods.h" class BFGSTest : public ::testing::Test { protected: diff --git a/source/module_relax/test/for_test.h b/source/source_relax/test/for_test.h similarity index 100% rename from source/module_relax/test/for_test.h rename to source/source_relax/test/for_test.h diff --git a/source/module_relax/test/ions_move_basic_test.cpp b/source/source_relax/test/ions_move_basic_test.cpp similarity index 99% rename from source/module_relax/test/ions_move_basic_test.cpp rename to source/source_relax/test/ions_move_basic_test.cpp index 193b1592e6..c4108a654e 100644 --- a/source/module_relax/test/ions_move_basic_test.cpp +++ b/source/source_relax/test/ions_move_basic_test.cpp @@ -3,7 +3,7 @@ #define private public #include "module_parameter/parameter.h" #undef private -#include "module_relax/ions_move_basic.h" +#include "source_relax/ions_move_basic.h" #include "for_test.h" /************************************************ diff --git a/source/module_relax/test/ions_move_bfgs_test.cpp b/source/source_relax/test/ions_move_bfgs_test.cpp similarity index 99% rename from source/module_relax/test/ions_move_bfgs_test.cpp rename to source/source_relax/test/ions_move_bfgs_test.cpp index edca9df920..1c20597311 100644 --- a/source/module_relax/test/ions_move_bfgs_test.cpp +++ b/source/source_relax/test/ions_move_bfgs_test.cpp @@ -4,8 +4,8 @@ #define private public #define protected public #include "module_parameter/parameter.h" -#include "module_relax/ions_move_basic.h" -#include "module_relax/ions_move_bfgs.h" +#include "source_relax/ions_move_basic.h" +#include "source_relax/ions_move_bfgs.h" #undef private #undef protected /************************************************ diff --git a/source/module_relax/test/ions_move_cg_test.cpp b/source/source_relax/test/ions_move_cg_test.cpp similarity index 99% rename from source/module_relax/test/ions_move_cg_test.cpp rename to source/source_relax/test/ions_move_cg_test.cpp index 40c0370bd6..782ae00a4b 100644 --- a/source/module_relax/test/ions_move_cg_test.cpp +++ b/source/source_relax/test/ions_move_cg_test.cpp @@ -4,8 +4,8 @@ #include "gmock/gmock.h" #define private public #include "module_parameter/parameter.h" -#include "module_relax/ions_move_basic.h" -#include "module_relax/ions_move_cg.h" +#include "source_relax/ions_move_basic.h" +#include "source_relax/ions_move_cg.h" #undef private /************************************************ * unit tests of class Ions_Move_CG diff --git a/source/module_relax/test/ions_move_methods_test.cpp b/source/source_relax/test/ions_move_methods_test.cpp similarity index 99% rename from source/module_relax/test/ions_move_methods_test.cpp rename to source/source_relax/test/ions_move_methods_test.cpp index a801412344..27e7315d68 100644 --- a/source/module_relax/test/ions_move_methods_test.cpp +++ b/source/source_relax/test/ions_move_methods_test.cpp @@ -2,7 +2,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_relax/ions_move_methods.h" +#include "source_relax/ions_move_methods.h" #undef private /************************************************ * unit tests of class Ions_Move_Methods diff --git a/source/module_relax/test/ions_move_sd_test.cpp b/source/source_relax/test/ions_move_sd_test.cpp similarity index 98% rename from source/module_relax/test/ions_move_sd_test.cpp rename to source/source_relax/test/ions_move_sd_test.cpp index 95bc678055..98d5f2efcc 100644 --- a/source/module_relax/test/ions_move_sd_test.cpp +++ b/source/source_relax/test/ions_move_sd_test.cpp @@ -4,8 +4,8 @@ #include "gtest/gtest.h" #define private public #include "module_parameter/parameter.h" -#include "module_relax/ions_move_basic.h" -#include "module_relax/ions_move_sd.h" +#include "source_relax/ions_move_basic.h" +#include "source_relax/ions_move_sd.h" #undef private /************************************************ * unit tests of class Ions_Move_SD diff --git a/source/module_relax/test/lattice_change_basic_test.cpp b/source/source_relax/test/lattice_change_basic_test.cpp similarity index 99% rename from source/module_relax/test/lattice_change_basic_test.cpp rename to source/source_relax/test/lattice_change_basic_test.cpp index dc7d0dfca3..b141ae6f1b 100644 --- a/source/module_relax/test/lattice_change_basic_test.cpp +++ b/source/source_relax/test/lattice_change_basic_test.cpp @@ -1,4 +1,4 @@ -#include "module_relax/lattice_change_basic.h" +#include "source_relax/lattice_change_basic.h" #include "for_test.h" #include "gtest/gtest.h" diff --git a/source/module_relax/test/lattice_change_cg_test.cpp b/source/source_relax/test/lattice_change_cg_test.cpp similarity index 99% rename from source/module_relax/test/lattice_change_cg_test.cpp rename to source/source_relax/test/lattice_change_cg_test.cpp index db0cc8b45e..f10d6bc291 100644 --- a/source/module_relax/test/lattice_change_cg_test.cpp +++ b/source/source_relax/test/lattice_change_cg_test.cpp @@ -1,8 +1,8 @@ #include "for_test.h" #include "gtest/gtest.h" #define private public -#include "module_relax/lattice_change_basic.h" -#include "module_relax/lattice_change_cg.h" +#include "source_relax/lattice_change_basic.h" +#include "source_relax/lattice_change_cg.h" #undef private /************************************************ * unit tests of class Lattice_Change_CG diff --git a/source/module_relax/test/lattice_change_methods_test.cpp b/source/source_relax/test/lattice_change_methods_test.cpp similarity index 98% rename from source/module_relax/test/lattice_change_methods_test.cpp rename to source/source_relax/test/lattice_change_methods_test.cpp index 62f417ce20..24d9b515ad 100644 --- a/source/module_relax/test/lattice_change_methods_test.cpp +++ b/source/source_relax/test/lattice_change_methods_test.cpp @@ -1,4 +1,4 @@ -#include "module_relax/lattice_change_methods.h" +#include "source_relax/lattice_change_methods.h" #include "for_test.h" #include "gtest/gtest.h" diff --git a/source/module_relax/test/line_search_test.cpp b/source/source_relax/test/line_search_test.cpp similarity index 100% rename from source/module_relax/test/line_search_test.cpp rename to source/source_relax/test/line_search_test.cpp diff --git a/source/module_relax/test/relax_test.cpp b/source/source_relax/test/relax_test.cpp similarity index 100% rename from source/module_relax/test/relax_test.cpp rename to source/source_relax/test/relax_test.cpp diff --git a/source/module_relax/test/relax_test.h b/source/source_relax/test/relax_test.h similarity index 100% rename from source/module_relax/test/relax_test.h rename to source/source_relax/test/relax_test.h diff --git a/source/module_relax/test/support/energy.txt b/source/source_relax/test/support/energy.txt similarity index 100% rename from source/module_relax/test/support/energy.txt rename to source/source_relax/test/support/energy.txt diff --git a/source/module_relax/test/support/force.txt b/source/source_relax/test/support/force.txt similarity index 100% rename from source/module_relax/test/support/force.txt rename to source/source_relax/test/support/force.txt diff --git a/source/module_relax/test/support/stress.txt b/source/source_relax/test/support/stress.txt similarity index 100% rename from source/module_relax/test/support/stress.txt rename to source/source_relax/test/support/stress.txt diff --git a/tests/09_DeePKS/CMakeLists.txt b/tests/09_DeePKS/CMakeLists.txt index 6dbdbba0db..4f1fd0bc07 100644 --- a/tests/09_DeePKS/CMakeLists.txt +++ b/tests/09_DeePKS/CMakeLists.txt @@ -9,7 +9,7 @@ if(ENABLE_ASAN) ) add_test( NAME 09_DeePKS_test1_with_asan - COMMAND ${BASH} Autotest1.sh -a ${CMAKE_CURRENT_BINARY_DIR}/../../source/module_hamilt_lcao/module_deepks/test/test_deepks + COMMAND ${BASH} Autotest1.sh -a ${CMAKE_CURRENT_BINARY_DIR}/../../source/source_lcao/module_deepks/test/test_deepks WORKING_DIRECTORY ${ABACUS_TEST_DIR}/09_DeePKS ) @@ -22,7 +22,7 @@ else() # TODO: I will rewrite the unit tests and remove 604 to module_deepks/test/ add_test( NAME 09_DeePKS_test1 - COMMAND ${BASH} Autotest1.sh -a ${CMAKE_CURRENT_BINARY_DIR}/../../source/module_hamilt_lcao/module_deepks/test/test_deepks + COMMAND ${BASH} Autotest1.sh -a ${CMAKE_CURRENT_BINARY_DIR}/../../source/source_lcao/module_deepks/test/test_deepks WORKING_DIRECTORY ${ABACUS_TEST_DIR}/09_DeePKS ) endif()