From 47e30d51cb91ed6f0d06e874eea796087f0809d5 Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Fri, 20 Jun 2025 12:52:57 +0800 Subject: [PATCH 1/2] Rename module_basis to source_basis --- docs/CONTRIBUTING.md | 2 +- python/pyabacus/CMakeLists.txt | 4 +- python/pyabacus/CONTRIBUTING.md | 4 +- python/pyabacus/src/ModuleNAO/py_m_nao.cpp | 4 +- python/pyabacus/src/py_numerical_radial.cpp | 2 +- source/CMakeLists.txt | 12 +++--- source/Makefile.Objects | 8 ++-- source/module_cell/read_atoms.cpp | 2 +- source/module_cell/setup_nonlocal.h | 4 +- source/module_cell/test/klist_test.cpp | 2 +- source/module_cell/test/klist_test_para.cpp | 2 +- source/module_cell/test/unitcell_test.cpp | 2 +- .../test/unitcell_test_setupcell.cpp | 2 +- source/module_cell/unitcell.cpp | 2 +- source/module_cell/unitcell.h | 2 +- source/module_elecstate/elecstate_pw.h | 2 +- .../module_elecstate/module_charge/charge.h | 2 +- .../module_charge/symmetry_rho.h | 2 +- .../module_dm/cal_edm_tddft.h | 2 +- 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+- source/source_hsolver/diago_elpa_native.h | 2 +- source/source_hsolver/diago_lapack.h | 2 +- source/source_hsolver/diago_pexsi.cpp | 2 +- source/source_hsolver/diago_pexsi.h | 2 +- source/source_hsolver/diago_scalapack.h | 2 +- source/source_hsolver/hsolver_lcao.h | 2 +- source/source_hsolver/hsolver_pw.h | 2 +- source/source_hsolver/test/CMakeLists.txt | 16 +++---- .../source_hsolver/test/diago_bpcg_test.cpp | 2 +- .../test/diago_cg_float_test.cpp | 2 +- .../test/diago_cg_real_test.cpp | 2 +- source/source_hsolver/test/diago_cg_test.cpp | 2 +- .../test/diago_david_float_test.cpp | 2 +- .../test/diago_david_real_test.cpp | 2 +- .../source_hsolver/test/diago_david_test.cpp | 2 +- .../source_hsolver/test/diago_pexsi_test.cpp | 2 +- source/source_hsolver/test/hsolver_pw_sup.h | 2 +- 441 files changed, 447 insertions(+), 447 deletions(-) rename source/{module_basis => source_basis}/module_ao/1_Documents/README (100%) rename source/{module_basis => source_basis}/module_ao/1_Documents/doxygen/conf_orb (85%) rename source/{module_basis => source_basis}/module_ao/1_Documents/sphinx/Makefile (100%) rename source/{module_basis => source_basis}/module_ao/1_Documents/sphinx/make.bat (100%) rename source/{module_basis => source_basis}/module_ao/1_Documents/sphinx/requirements.txt (100%) rename source/{module_basis => source_basis}/module_ao/1_Documents/sphinx/source/conf.py (94%) rename source/{module_basis => source_basis}/module_ao/1_Documents/sphinx/source/index.rst (88%) rename source/{module_basis => source_basis}/module_ao/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_ao/ORB_atomic.cpp (100%) rename source/{module_basis => source_basis}/module_ao/ORB_atomic.h (100%) rename source/{module_basis => source_basis}/module_ao/ORB_atomic_lm.cpp (100%) rename source/{module_basis => source_basis}/module_ao/ORB_atomic_lm.h (100%) rename source/{module_basis => source_basis}/module_ao/ORB_gaunt_table.cpp (100%) rename source/{module_basis => source_basis}/module_ao/ORB_gaunt_table.h (100%) rename source/{module_basis => source_basis}/module_ao/ORB_nonlocal.cpp (100%) rename source/{module_basis => source_basis}/module_ao/ORB_nonlocal.h (100%) rename source/{module_basis => source_basis}/module_ao/ORB_nonlocal_lm.cpp (100%) rename source/{module_basis => source_basis}/module_ao/ORB_nonlocal_lm.h (100%) rename source/{module_basis => source_basis}/module_ao/ORB_read.cpp (100%) rename source/{module_basis => source_basis}/module_ao/ORB_read.h (100%) rename source/{module_basis => source_basis}/module_ao/README (100%) rename source/{module_basis => source_basis}/module_ao/parallel_orbitals.cpp (100%) rename source/{module_basis => source_basis}/module_ao/parallel_orbitals.h (100%) rename source/{module_basis => source_basis}/module_ao/test/1_snap_equal_test.cpp (100%) rename source/{module_basis => source_basis}/module_ao/test/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_ao/test/GaAs/As_dojo.orb (100%) rename source/{module_basis => source_basis}/module_ao/test/GaAs/Ga_dojo.orb (100%) rename source/{module_basis => source_basis}/module_ao/test/GaAs/README (100%) rename source/{module_basis => source_basis}/module_ao/test/GaAs/STRU (100%) rename source/{module_basis => source_basis}/module_ao/test/ORB_atomic_lm_test.cpp (99%) rename source/{module_basis => source_basis}/module_ao/test/ORB_nonlocal_lm_test.cpp (99%) rename source/{module_basis => source_basis}/module_ao/test/ORB_nonlocal_test.cpp (97%) rename source/{module_basis => source_basis}/module_ao/test/ORB_read_test.cpp (98%) rename source/{module_basis => source_basis}/module_ao/test/ORB_unittest.cpp (100%) rename source/{module_basis => source_basis}/module_ao/test/ORB_unittest.h (97%) rename source/{module_basis => source_basis}/module_ao/test/README (100%) rename source/{module_basis => source_basis}/module_ao/test/lcao_H2O/H_ONCV_PBE-1.0.upf (100%) rename source/{module_basis => source_basis}/module_ao/test/lcao_H2O/H_gga_8au_60Ry_2s1p.orb (100%) rename source/{module_basis => source_basis}/module_ao/test/lcao_H2O/O_ONCV_PBE-1.0.upf (100%) rename source/{module_basis => source_basis}/module_ao/test/lcao_H2O/O_gga_7au_60Ry_2s2p1d.orb (100%) rename source/{module_basis => source_basis}/module_ao/test/lcao_H2O/README (100%) rename source/{module_basis => source_basis}/module_ao/test/lcao_H2O/STRU (100%) rename source/{module_basis => source_basis}/module_ao/test/lcao_H2O/jle.orb (100%) rename source/{module_basis => source_basis}/module_ao/test/lcao_H2O/model.ptg (100%) rename source/{module_basis => source_basis}/module_ao/test/orb_obj/README (100%) rename source/{module_basis => source_basis}/module_ao/test/parallel_orbitals_test.cpp (100%) rename source/{module_basis => source_basis}/module_ao/test/parallel_orbitals_test.sh (100%) rename source/{module_basis => source_basis}/module_nao/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_nao/atomic_radials.cpp (99%) rename source/{module_basis => source_basis}/module_nao/atomic_radials.h (97%) rename source/{module_basis => source_basis}/module_nao/beta_radials.cpp (99%) rename source/{module_basis => source_basis}/module_nao/beta_radials.h (98%) rename source/{module_basis => source_basis}/module_nao/hydrogen_radials.cpp (99%) rename source/{module_basis => source_basis}/module_nao/hydrogen_radials.h (99%) rename source/{module_basis => source_basis}/module_nao/numerical_radial.cpp (99%) rename source/{module_basis => source_basis}/module_nao/numerical_radial.h (99%) rename source/{module_basis => source_basis}/module_nao/pswfc_radials.cpp (99%) rename source/{module_basis => source_basis}/module_nao/pswfc_radials.h (98%) rename source/{module_basis => source_basis}/module_nao/radial_collection.cpp (97%) rename source/{module_basis => source_basis}/module_nao/radial_collection.h (99%) rename source/{module_basis => source_basis}/module_nao/radial_set.cpp (99%) rename source/{module_basis => source_basis}/module_nao/radial_set.h (98%) rename source/{module_basis => source_basis}/module_nao/real_gaunt_table.cpp (99%) rename source/{module_basis => source_basis}/module_nao/real_gaunt_table.h (100%) rename source/{module_basis => source_basis}/module_nao/sphbes_radials.cpp (99%) rename source/{module_basis => source_basis}/module_nao/sphbes_radials.h (98%) rename source/{module_basis => source_basis}/module_nao/test/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_nao/test/I_sphbes_coeff.txt (100%) rename source/{module_basis => source_basis}/module_nao/test/atomic_radials_test.cpp (99%) rename source/{module_basis => source_basis}/module_nao/test/beta_radials_test.cpp (99%) rename source/{module_basis => source_basis}/module_nao/test/gaunt.txt (100%) rename source/{module_basis => source_basis}/module_nao/test/hydrogen_radials_test.cpp (99%) rename source/{module_basis => source_basis}/module_nao/test/numerical_radial_test.cpp (99%) rename source/{module_basis => source_basis}/module_nao/test/projgen_test.cpp (100%) rename source/{module_basis => source_basis}/module_nao/test/pswfc_radials_test.cpp (99%) rename source/{module_basis => source_basis}/module_nao/test/radial_collection_test.cpp (99%) rename source/{module_basis => source_basis}/module_nao/test/real_gaunt_table_test.cpp (98%) rename source/{module_basis => source_basis}/module_nao/test/sphbes_radials_test.cpp (97%) rename source/{module_basis => source_basis}/module_nao/test/two_center_bundle_test.cpp (97%) rename source/{module_basis => source_basis}/module_nao/test/two_center_integrator_test.cpp (99%) rename source/{module_basis => source_basis}/module_nao/test/two_center_table_test.cpp (99%) rename source/{module_basis => source_basis}/module_nao/two_center_bundle.cpp (98%) rename source/{module_basis => source_basis}/module_nao/two_center_bundle.h (94%) rename source/{module_basis => source_basis}/module_nao/two_center_integrator.cpp (98%) rename source/{module_basis => source_basis}/module_nao/two_center_integrator.h (97%) rename source/{module_basis => source_basis}/module_nao/two_center_table.cpp (99%) rename source/{module_basis => source_basis}/module_nao/two_center_table.h (99%) rename source/{module_basis => source_basis}/module_pw/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_pw/kernels/cuda/pw_op.cu (99%) rename source/{module_basis => source_basis}/module_pw/kernels/pw_op.cpp (98%) rename source/{module_basis => source_basis}/module_pw/kernels/pw_op.h (100%) rename source/{module_basis => source_basis}/module_pw/kernels/rocm/pw_op.hip.cu (99%) rename source/{module_basis => source_basis}/module_pw/kernels/test/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_pw/kernels/test/pw_op_test.cpp (99%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_base.h (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_bundle.cpp (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_bundle.h (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_cpu.cpp (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_cpu.h (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_cpu_float.cpp (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_cuda.cpp (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_cuda.h (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_dsp.cpp (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_dsp.h (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_dsp_float.cpp (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_rocm.cpp (100%) rename source/{module_basis => source_basis}/module_pw/module_fft/fft_rocm.h (100%) rename source/{module_basis => source_basis}/module_pw/pw_basis.cpp (100%) rename source/{module_basis => source_basis}/module_pw/pw_basis.h (100%) rename source/{module_basis => source_basis}/module_pw/pw_basis_big.h (100%) rename source/{module_basis => source_basis}/module_pw/pw_basis_k.cpp (100%) rename source/{module_basis => source_basis}/module_pw/pw_basis_k.h (100%) rename source/{module_basis => source_basis}/module_pw/pw_basis_k_big.h (100%) rename source/{module_basis => source_basis}/module_pw/pw_basis_sup.cpp (100%) rename source/{module_basis => source_basis}/module_pw/pw_basis_sup.h (100%) rename source/{module_basis => source_basis}/module_pw/pw_distributeg.cpp (100%) rename source/{module_basis => source_basis}/module_pw/pw_distributeg_method1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/pw_distributeg_method2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/pw_distributer.cpp (100%) rename source/{module_basis => source_basis}/module_pw/pw_gatherscatter.h (100%) rename source/{module_basis => source_basis}/module_pw/pw_init.cpp (100%) rename source/{module_basis => source_basis}/module_pw/pw_transform.cpp (99%) rename source/{module_basis => source_basis}/module_pw/pw_transform_gpu.cpp (99%) rename source/{module_basis => source_basis}/module_pw/pw_transform_k.cpp (99%) rename source/{module_basis => source_basis}/module_pw/pw_transform_k_dsp.cpp (99%) rename source/{module_basis => source_basis}/module_pw/test/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_pw/test/Makefile (100%) rename source/{module_basis => source_basis}/module_pw/test/depend_mock.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/depend_mock.h (100%) rename source/{module_basis => source_basis}/module_pw/test/generate.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/pw_test.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/pw_test.h (100%) rename source/{module_basis => source_basis}/module_pw/test/test-big.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test-other.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test1-1-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test1-1-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test1-2-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test1-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test1-3.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test1-4.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test1-5.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test2-1-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test2-1-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test2-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test2-3.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test3-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test3-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test3-3-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test3-3.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test4-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test4-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test4-3.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test4-4.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test4-5.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test5-1-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test5-1-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test5-2-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test5-2-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test5-3-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test5-4-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test5-4-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test6-1-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test6-1-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test6-2-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test6-2-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test6-3-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test6-4-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test6-4-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test7-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test7-2-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test7-3-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test7-3-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test8-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test8-2-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test8-3-1.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test8-3-2.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test_gnu.sh (100%) rename source/{module_basis => source_basis}/module_pw/test/test_intel.sh (100%) rename source/{module_basis => source_basis}/module_pw/test/test_sup.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test_tool.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test/test_tool.h (100%) rename source/{module_basis => source_basis}/module_pw/test/time.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test_gpu/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_pw/test_gpu/pw_basis_C2C.cpp (99%) rename source/{module_basis => source_basis}/module_pw/test_gpu/pw_basis_C2R.cpp (99%) rename source/{module_basis => source_basis}/module_pw/test_gpu/pw_basis_k_C2C.cpp (99%) rename source/{module_basis => source_basis}/module_pw/test_gpu/pw_test.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test_gpu/pw_test.h (100%) rename source/{module_basis => source_basis}/module_pw/test_serial/CMakeLists.txt (100%) rename source/{module_basis => source_basis}/module_pw/test_serial/pw_basis_k_test.cpp (100%) rename source/{module_basis => source_basis}/module_pw/test_serial/pw_basis_test.cpp (100%) diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md index 6b8acf305e..0ab9de1b91 100644 --- a/docs/CONTRIBUTING.md +++ b/docs/CONTRIBUTING.md @@ -46,7 +46,7 @@ For those who are interested in the source code, the following figure shows the | | (4) Utility functions: timer, random number generator, etc. | | (5) Global parameters: input parameters, element names, mathematical and physical constants. | |-- module_container The container module for storing data and performing operations on them and on different architectures. -|-- module_basis Basis means the basis set to expand the wave function. +|-- source_basis Basis means the basis set to expand the wave function. | |-- module_ao Atomic orbital basis set to be refactored. | |-- module_nao New numerical atomic orbital basis set for two-center integrals in LCAO calculations | `-- module_pw Data structures and relevant methods for planewave involved calculations diff --git a/python/pyabacus/CMakeLists.txt b/python/pyabacus/CMakeLists.txt index cfe4df5e7e..3fae77222f 100644 --- a/python/pyabacus/CMakeLists.txt +++ b/python/pyabacus/CMakeLists.txt @@ -13,7 +13,7 @@ find_package(pybind11 CONFIG REQUIRED) # set source path set(ABACUS_SOURCE_DIR "${PROJECT_SOURCE_DIR}/../../source") set(BASE_PATH "${ABACUS_SOURCE_DIR}/source_base") -set(NAO_PATH "${ABACUS_SOURCE_DIR}/module_basis/module_nao") +set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao") set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver") set(PSI_PATH "${ABACUS_SOURCE_DIR}/module_psi") set(ENABLE_LCAO ON) @@ -82,7 +82,7 @@ set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter") add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR}) # add orb set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb") -add_subdirectory(${ABACUS_SOURCE_DIR}/module_basis/module_ao ${ORB_BINARY_DIR}) +add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR}) # set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE) # set RPATH diff --git a/python/pyabacus/CONTRIBUTING.md b/python/pyabacus/CONTRIBUTING.md index 2806c59cd4..2b84959c73 100644 --- a/python/pyabacus/CONTRIBUTING.md +++ b/python/pyabacus/CONTRIBUTING.md @@ -73,7 +73,7 @@ find_package(pybind11 CONFIG REQUIRED) # Set source path set(ABACUS_SOURCE_DIR "${PROJECT_SOURCE_DIR}/../../source") set(BASE_PATH "${ABACUS_SOURCE_DIR}/source_base") -set(NAO_PATH "${ABACUS_SOURCE_DIR}/module_basis/module_nao") +set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao") set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver") set(PSI_PATH "${ABACUS_SOURCE_DIR}/module_psi") set(ENABLE_LCAO ON) @@ -147,7 +147,7 @@ set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter") add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR}) # Add orb set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb") -add_subdirectory(${ABACUS_SOURCE_DIR}/module_basis/module_ao ${ORB_BINARY_DIR}) +add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR}) ``` - This section sets the position-independent code flag and adds subdirectories for the base, parameter, and orb modules. It specifies the build directories for these modules. diff --git a/python/pyabacus/src/ModuleNAO/py_m_nao.cpp b/python/pyabacus/src/ModuleNAO/py_m_nao.cpp index b832a42da6..191cfd2e92 100644 --- a/python/pyabacus/src/ModuleNAO/py_m_nao.cpp +++ b/python/pyabacus/src/ModuleNAO/py_m_nao.cpp @@ -3,8 +3,8 @@ #include #include "source_base/vector3.h" -#include "module_basis/module_nao/radial_collection.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/radial_collection.h" +#include "source_basis/module_nao/two_center_integrator.h" namespace py = pybind11; using namespace pybind11::literals; diff --git a/python/pyabacus/src/py_numerical_radial.cpp b/python/pyabacus/src/py_numerical_radial.cpp index ebda8f080b..ead8e7acca 100644 --- a/python/pyabacus/src/py_numerical_radial.cpp +++ b/python/pyabacus/src/py_numerical_radial.cpp @@ -1,7 +1,7 @@ #include #include -#include "module_basis/module_nao/numerical_radial.h" +#include "source_basis/module_nao/numerical_radial.h" namespace py = pybind11; using namespace pybind11::literals; diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index 57289f0b1e..5c2a80de24 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -6,10 +6,10 @@ add_subdirectory(module_hamilt_general) add_subdirectory(module_hamilt_pw) add_subdirectory(module_hamilt_lcao) add_subdirectory(source_hsolver) -add_subdirectory(module_basis/module_ao) -add_subdirectory(module_basis/module_nao) +add_subdirectory(source_basis/module_ao) +add_subdirectory(source_basis/module_nao) add_subdirectory(module_md) -add_subdirectory(module_basis/module_pw) +add_subdirectory(source_basis/module_pw) add_subdirectory(source_esolver) add_subdirectory(module_hamilt_lcao/module_gint) add_subdirectory(module_io) @@ -34,7 +34,7 @@ list(APPEND device_srcs module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.cpp module_hamilt_pw/hamilt_pwdft/kernels/meta_op.cpp module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp - module_basis/module_pw/kernels/pw_op.cpp + source_basis/module_pw/kernels/pw_op.cpp source_hsolver/kernels/dngvd_op.cpp source_hsolver/kernels/bpcg_kernel_op.cpp module_elecstate/kernels/elecstate_op.cpp @@ -64,7 +64,7 @@ if(USE_CUDA) module_hamilt_pw/hamilt_pwdft/kernels/cuda/meta_op.cu module_hamilt_pw/hamilt_stodft/kernels/cuda/hpsi_norm_op.cu module_hamilt_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu - module_basis/module_pw/kernels/cuda/pw_op.cu + source_basis/module_pw/kernels/cuda/pw_op.cu source_hsolver/kernels/cuda/dngvd_op.cu source_hsolver/kernels/cuda/bpcg_kernel_op.cu module_elecstate/kernels/cuda/elecstate_op.cu @@ -91,7 +91,7 @@ if(USE_ROCM) module_hamilt_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu module_hamilt_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu module_hamilt_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu - module_basis/module_pw/kernels/rocm/pw_op.hip.cu + source_basis/module_pw/kernels/rocm/pw_op.hip.cu source_hsolver/kernels/rocm/dngvd_op.hip.cu source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu module_elecstate/kernels/rocm/elecstate_op.hip.cu diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 53d6bf018a..2086986b5a 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -13,8 +13,8 @@ HEADERS = source_main/*.h VPATH=./src_global:\ ./source_main:\ -./module_basis/module_ao:\ -./module_basis/module_nao:\ +./source_basis/module_ao:\ +./source_basis/module_nao:\ ./module_cell/module_neighbor:\ ./module_cell/module_symmetry:\ ./module_cell:\ @@ -27,8 +27,8 @@ VPATH=./src_global:\ ./source_base/module_device:\ ./source_base/module_mixing:\ ./module_md:\ -./module_basis/module_pw:\ -./module_basis/module_pw/module_fft:\ +./source_basis/module_pw:\ +./source_basis/module_pw/module_fft:\ ./source_esolver:\ ./source_hsolver:\ ./source_hsolver/kernels:\ diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp index b2b729ce1f..635a096a58 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/module_cell/read_atoms.cpp @@ -15,7 +15,7 @@ #include "source_base/mathzone.h" #ifdef __LCAO -#include "module_basis/module_ao/ORB_read.h" // to use 'ORB' -- mohan 2021-01-30 +#include "source_basis/module_ao/ORB_read.h" // to use 'ORB' -- mohan 2021-01-30 #endif bool unitcell::read_atom_positions(UnitCell& ucell, diff --git a/source/module_cell/setup_nonlocal.h b/source/module_cell/setup_nonlocal.h index 85139282a6..0ae8e2df03 100644 --- a/source/module_cell/setup_nonlocal.h +++ b/source/module_cell/setup_nonlocal.h @@ -4,8 +4,8 @@ #include "atom_spec.h" #include "../source_base/global_function.h" #include "../source_base/global_variable.h" -#include "../module_basis/module_ao/ORB_nonlocal.h" -#include "../module_basis/module_ao/ORB_read.h" +#include "../source_basis/module_ao/ORB_nonlocal.h" +#include "../source_basis/module_ao/ORB_read.h" class InfoNonlocal { public: diff --git a/source/module_cell/test/klist_test.cpp b/source/module_cell/test/klist_test.cpp index 0185b2392e..a3e64a978d 100644 --- a/source/module_cell/test/klist_test.cpp +++ b/source/module_cell/test/klist_test.cpp @@ -3,7 +3,7 @@ #include #include #define private public -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" #include "module_cell/atom_pseudo.h" #include "module_cell/atom_spec.h" #include "module_cell/klist.h" diff --git a/source/module_cell/test/klist_test_para.cpp b/source/module_cell/test/klist_test_para.cpp index eee2da85c3..6b91a3db81 100644 --- a/source/module_cell/test/klist_test_para.cpp +++ b/source/module_cell/test/klist_test_para.cpp @@ -11,7 +11,7 @@ #include #define private public #include "../klist.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" #include "module_cell/atom_pseudo.h" #include "module_cell/atom_spec.h" #include "module_cell/parallel_kpoints.h" diff --git a/source/module_cell/test/unitcell_test.cpp b/source/module_cell/test/unitcell_test.cpp index 78c988b853..e5534cabce 100644 --- a/source/module_cell/test/unitcell_test.cpp +++ b/source/module_cell/test/unitcell_test.cpp @@ -20,7 +20,7 @@ #include #ifdef __LCAO -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" InfoNonlocal::InfoNonlocal() { } diff --git a/source/module_cell/test/unitcell_test_setupcell.cpp b/source/module_cell/test/unitcell_test_setupcell.cpp index 6d3cd3df35..81675f645b 100644 --- a/source/module_cell/test/unitcell_test_setupcell.cpp +++ b/source/module_cell/test/unitcell_test_setupcell.cpp @@ -13,7 +13,7 @@ #include "prepare_unitcell.h" #include "module_cell/update_cell.h" #ifdef __LCAO -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" InfoNonlocal::InfoNonlocal(){} InfoNonlocal::~InfoNonlocal(){} LCAO_Orbitals::LCAO_Orbitals(){} diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp index 20cc905d29..6b0eb6fcce 100755 --- a/source/module_cell/unitcell.cpp +++ b/source/module_cell/unitcell.cpp @@ -19,7 +19,7 @@ #endif #ifdef __LCAO -#include "../module_basis/module_ao/ORB_read.h" // to use 'ORB' -- mohan 2021-01-30 +#include "../source_basis/module_ao/ORB_read.h" // to use 'ORB' -- mohan 2021-01-30 #endif #include "update_cell.h" diff --git a/source/module_cell/unitcell.h b/source/module_cell/unitcell.h index 552b031850..ac339c5757 100644 --- a/source/module_cell/unitcell.h +++ b/source/module_cell/unitcell.h @@ -8,7 +8,7 @@ #include "module_symmetry/symmetry.h" #ifdef __LCAO -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "setup_nonlocal.h" #endif diff --git a/source/module_elecstate/elecstate_pw.h b/source/module_elecstate/elecstate_pw.h index 68691de07b..eb9bb968da 100644 --- a/source/module_elecstate/elecstate_pw.h +++ b/source/module_elecstate/elecstate_pw.h @@ -4,7 +4,7 @@ #include #include "elecstate.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_elecstate/kernels/elecstate_op.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/module_elecstate/module_charge/charge.h b/source/module_elecstate/module_charge/charge.h index 8cad838e85..2e00027c94 100644 --- a/source/module_elecstate/module_charge/charge.h +++ b/source/module_elecstate/module_charge/charge.h @@ -5,7 +5,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/parallel_global.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/module_symmetry/symmetry.h" #include "module_elecstate/fp_energy.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/module_elecstate/module_charge/symmetry_rho.h b/source/module_elecstate/module_charge/symmetry_rho.h index 716cffca5f..63f54efc7f 100644 --- a/source/module_elecstate/module_charge/symmetry_rho.h +++ b/source/module_elecstate/module_charge/symmetry_rho.h @@ -1,6 +1,6 @@ #ifndef SYMMETRY_RHO_H #define SYMMETRY_RHO_H -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/module_symmetry/symmetry.h" #include "module_elecstate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/module_elecstate/module_dm/cal_edm_tddft.h b/source/module_elecstate/module_dm/cal_edm_tddft.h index a95c954706..96b5047e6a 100644 --- a/source/module_elecstate/module_dm/cal_edm_tddft.h +++ b/source/module_elecstate/module_dm/cal_edm_tddft.h @@ -1,7 +1,7 @@ #ifndef CAL_EDM_TDDFT_H #define CAL_EDM_TDDFT_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/klist.h" #include "module_elecstate/elecstate_lcao.h" #include "module_hamilt_general/hamilt.h" diff --git a/source/module_elecstate/module_dm/test/CMakeLists.txt b/source/module_elecstate/module_dm/test/CMakeLists.txt index 5cab5850f3..ce22060667 100644 --- a/source/module_elecstate/module_dm/test/CMakeLists.txt +++ b/source/module_elecstate/module_dm/test/CMakeLists.txt @@ -15,7 +15,7 @@ AddTest( ${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}/module_basis/module_ao/parallel_orbitals.cpp + ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp ${ABACUS_SOURCE_DIR}/module_io/output.cpp ) @@ -26,7 +26,7 @@ AddTest( ${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}/module_basis/module_ao/parallel_orbitals.cpp + ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp ) AddTest( @@ -36,7 +36,7 @@ AddTest( ${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}/module_basis/module_ao/parallel_orbitals.cpp + ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp ) AddTest( @@ -46,5 +46,5 @@ AddTest( ${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}/module_basis/module_ao/parallel_orbitals.cpp + ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp ) diff --git a/source/module_elecstate/module_pot/H_Hartree_pw.h b/source/module_elecstate/module_pot/H_Hartree_pw.h index 7f86afeca3..d1cb3c767e 100644 --- a/source/module_elecstate/module_pot/H_Hartree_pw.h +++ b/source/module_elecstate/module_pot/H_Hartree_pw.h @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" #include "module_cell/unitcell.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" namespace elecstate { diff --git a/source/module_elecstate/module_pot/efield.h b/source/module_elecstate/module_pot/efield.h index 14db473155..af74c800c1 100644 --- a/source/module_elecstate/module_pot/efield.h +++ b/source/module_elecstate/module_pot/efield.h @@ -1,7 +1,7 @@ #ifndef EFIELD_H #define EFIELD_H -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/unitcell.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/module_pot/gatefield.h b/source/module_elecstate/module_pot/gatefield.h index 0caeea7037..4ddfe74715 100644 --- a/source/module_elecstate/module_pot/gatefield.h +++ b/source/module_elecstate/module_pot/gatefield.h @@ -2,7 +2,7 @@ #define GATEFIELD_H #include "module_cell/unitcell.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" namespace elecstate { diff --git a/source/module_elecstate/module_pot/pot_base.h b/source/module_elecstate/module_pot/pot_base.h index 6dae8db836..4042416b5c 100644 --- a/source/module_elecstate/module_pot/pot_base.h +++ b/source/module_elecstate/module_pot/pot_base.h @@ -4,7 +4,7 @@ #include "source_base/complexmatrix.h" #include "source_base/matrix.h" #include "module_cell/unitcell.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_elecstate/module_charge/charge.h" namespace elecstate diff --git a/source/module_elecstate/test/charge_mixing_test.cpp b/source/module_elecstate/test/charge_mixing_test.cpp index 0f8c5195d7..3cae2a20d9 100644 --- a/source/module_elecstate/test/charge_mixing_test.cpp +++ b/source/module_elecstate/test/charge_mixing_test.cpp @@ -3,7 +3,7 @@ #define private public #include "../module_charge/charge_mixing.h" #include "source_base/module_mixing/broyden_mixing.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_general/module_ewald/H_Ewald_pw.h b/source/module_hamilt_general/module_ewald/H_Ewald_pw.h index dc9ed967d9..42d8200441 100644 --- a/source/module_hamilt_general/module_ewald/H_Ewald_pw.h +++ b/source/module_hamilt_general/module_ewald/H_Ewald_pw.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "module_cell/unitcell.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_hamilt_pw/hamilt_pwdft/forces.h" #include "module_hamilt_pw/hamilt_pwdft/stress_func.h" diff --git a/source/module_hamilt_general/module_surchem/surchem.h b/source/module_hamilt_general/module_surchem/surchem.h index f44e6b6e1f..8df463c98d 100644 --- a/source/module_hamilt_general/module_surchem/surchem.h +++ b/source/module_hamilt_general/module_surchem/surchem.h @@ -6,7 +6,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" #include "source_base/parallel_reduce.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" diff --git a/source/module_hamilt_general/module_surchem/test/cal_epsilon_test.cpp b/source/module_hamilt_general/module_surchem/test/cal_epsilon_test.cpp index 72d3da12c4..0957dd5e4f 100644 --- a/source/module_hamilt_general/module_surchem/test/cal_epsilon_test.cpp +++ b/source/module_hamilt_general/module_surchem/test/cal_epsilon_test.cpp @@ -1,6 +1,6 @@ #ifdef __MPI #include "../../../source_base/parallel_global.h" -#include "../../../module_basis/module_pw/test/test_tool.h" +#include "../../../source_basis/module_pw/test/test_tool.h" #include "mpi.h" #endif #include "../../../source_base/parallel_global.h" @@ -8,7 +8,7 @@ #include "source_base/constants.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/module_hamilt_general/module_xc/test/CMakeLists.txt b/source/module_hamilt_general/module_xc/test/CMakeLists.txt index 0219e47b3b..ac4fd64702 100644 --- a/source/module_hamilt_general/module_xc/test/CMakeLists.txt +++ b/source/module_hamilt_general/module_xc/test/CMakeLists.txt @@ -20,10 +20,10 @@ AddTest( ) if (USE_CUDA) -list(APPEND FFT_SRC ../../../module_basis/module_pw/module_fft/fft_cuda.cpp) +list(APPEND FFT_SRC ../../../source_basis/module_pw/module_fft/fft_cuda.cpp) endif() if (USE_ROCM) -list(APPEND FFT_SRC ../../../module_basis/module_pw/module_fft/fft_rocm.cpp) +list(APPEND FFT_SRC ../../../source_basis/module_pw/module_fft/fft_rocm.cpp) endif() AddTest( TARGET XCTest_GRADCORR @@ -41,8 +41,8 @@ AddTest( ../../../source_base/libm/branred.cpp ../../../source_base/libm/sincos.cpp ../../../source_base/blas_connector_base.cpp ../../../source_base/blas_connector_vector.cpp ../../../source_base/blas_connector_matrix.cpp - ../../../module_basis/module_pw/module_fft/fft_bundle.cpp - ../../../module_basis/module_pw/module_fft/fft_cpu.cpp + ../../../source_basis/module_pw/module_fft/fft_bundle.cpp + ../../../source_basis/module_pw/module_fft/fft_cpu.cpp ${FFT_SRC} ) @@ -79,7 +79,7 @@ AddTest( ../../../source_base/timer.cpp ../../../source_base/libm/branred.cpp ../../../source_base/libm/sincos.cpp - ../../../module_basis/module_pw/module_fft/fft_bundle.cpp - ../../../module_basis/module_pw/module_fft/fft_cpu.cpp + ../../../source_basis/module_pw/module_fft/fft_bundle.cpp + ../../../source_basis/module_pw/module_fft/fft_cpu.cpp ${FFT_SRC} ) \ No newline at end of file diff --git a/source/module_hamilt_general/module_xc/xc_functional.h b/source/module_hamilt_general/module_xc/xc_functional.h index 9a3e73eb25..4efbaa8bb9 100644 --- a/source/module_hamilt_general/module_xc/xc_functional.h +++ b/source/module_hamilt_general/module_xc/xc_functional.h @@ -16,7 +16,7 @@ #include "source_base/vector3.h" #include "source_base/matrix.h" #include "exx_info.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_elecstate/module_charge/charge.h" #include "module_cell/unitcell.h" diff --git a/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp b/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp index 94ca64644a..ca692002e6 100644 --- a/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp +++ b/source/module_hamilt_general/module_xc/xc_functional_gradcorr.cpp @@ -10,7 +10,7 @@ #include "xc_functional.h" #include "source_base/timer.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_parameter/parameter.h" #include #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h index 3b53073dd3..32df83075c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/matrix.h" -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_elecstate/module_pot/potential_new.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp index a8a571502e..f232311af8 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp @@ -3,7 +3,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/cal_dm.h" #include "module_elecstate/elecstate_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h index 333280ff81..42632dff7c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/vector3.h" -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_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" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h b/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h index 40b7716b68..23ffc898de 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h @@ -9,8 +9,8 @@ #include "center2_orb.h" #include "source_base/sph_bessel_recursive.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" #include #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h b/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h index 250c555a46..37d0d8fe78 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h @@ -9,8 +9,8 @@ #include "center2_orb-orb11.h" #include "center2_orb.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" #include #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.h b/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.h index 80e4531420..7a57742f20 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb22.h @@ -9,8 +9,8 @@ #include "center2_orb-orb21.h" #include "center2_orb.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" #include #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb.h b/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb.h index adbb9de3de..a10e3dffe5 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/center2_orb.h @@ -7,7 +7,7 @@ #define CENTER2_ORB_H #include "source_base/sph_bessel_recursive.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" #include diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h index f8e37a7476..4f630eef50 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h @@ -1,7 +1,7 @@ #ifndef HAMILT_LCAO_H #define HAMILT_LCAO_H -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_cell/klist.h" #include "module_cell/module_neighbor/sltk_atom_arrange.h" #include "module_elecstate/module_dm/density_matrix.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp index 429a4ccb9c..a347bd2e31 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp @@ -1,7 +1,7 @@ #ifndef HS_MATRIX_K_HPP #define HS_MATRIX_K_HPP -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h index 198f913f44..a27aede14d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h @@ -1,7 +1,7 @@ #ifndef DEEPKSLCAO_H #define DEEPKSLCAO_H -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h index 811cb11202..fe43ac8e91 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h @@ -1,8 +1,8 @@ #ifndef DFTPLUSU_H #define DFTPLUSU_H #include "dftu.hpp" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_elecstate/module_dm/density_matrix.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h index 4353c5c0ba..c54d3553a5 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h @@ -1,8 +1,8 @@ #ifndef DELTA_SPIN_LCAO_H #define DELTA_SPIN_LCAO_H -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h index 103f7a3508..6ab740cd11 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h @@ -1,7 +1,7 @@ #ifndef EKINETICNEW_H #define EKINETICNEW_H -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h index 3f41a1f308..f786c1535d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h @@ -1,7 +1,7 @@ #ifndef NONLOCALNEW_H #define NONLOCALNEW_H -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h index 6ae100b225..5cbe69a57c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h @@ -1,7 +1,7 @@ #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_OPERATOR_LCAO_OVERLAP_NEW_H #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_OPERATOR_LCAO_OVERLAP_NEW_H -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h index b1aaa1b8c7..fa2411d70d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h @@ -1,7 +1,7 @@ #ifndef TDEKINETIC_H #define TDEKINETIC_H #include "source_base/timer.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/klist.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h index fe21016ed6..7f28282ebf 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h @@ -1,6 +1,6 @@ #ifndef TDNONLOCAL_H #define TDNONLOCAL_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_elecstate/module_pot/H_TDDFT_pw.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt index fcb3fed4c1..08e5bc5a3a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt @@ -6,8 +6,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_overlapnew.cpp ../overlap_new.cpp ../../../module_hcontainer/func_folding.cpp ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp - ../../../../module_basis/module_ao/parallel_orbitals.cpp - ../../../../module_basis/module_ao/ORB_atomic_lm.cpp + ../../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp ) @@ -16,8 +16,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_overlapnew_cd.cpp ../overlap_new.cpp ../../../module_hcontainer/func_folding.cpp ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp - ../../../../module_basis/module_ao/parallel_orbitals.cpp - ../../../../module_basis/module_ao/ORB_atomic_lm.cpp + ../../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp ) @@ -26,8 +26,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_ekineticnew.cpp ../ekinetic_new.cpp ../../../module_hcontainer/func_folding.cpp ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp - ../../../../module_basis/module_ao/parallel_orbitals.cpp - ../../../../module_basis/module_ao/ORB_atomic_lm.cpp + ../../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp ) @@ -36,8 +36,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_nonlocalnew.cpp ../nonlocal_new.cpp ../../../module_hcontainer/func_folding.cpp ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp - ../../../../module_basis/module_ao/parallel_orbitals.cpp - ../../../../module_basis/module_ao/ORB_atomic_lm.cpp + ../../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp ) @@ -46,8 +46,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_T_NL_cd.cpp ../nonlocal_new.cpp ../ekinetic_new.cpp ../../../module_hcontainer/func_folding.cpp ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp - ../../../../module_basis/module_ao/parallel_orbitals.cpp - ../../../../module_basis/module_ao/ORB_atomic_lm.cpp + ../../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp ) @@ -56,8 +56,8 @@ AddTest( LIBS parameter ${math_libs} psi base device container SOURCES test_dftu.cpp ../dftu_lcao.cpp ../../../module_hcontainer/func_folding.cpp ../../../module_hcontainer/base_matrix.cpp ../../../module_hcontainer/hcontainer.cpp ../../../module_hcontainer/atom_pair.cpp - ../../../../module_basis/module_ao/parallel_orbitals.cpp - ../../../../module_basis/module_ao/ORB_atomic_lm.cpp + ../../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../../source_basis/module_ao/ORB_atomic_lm.cpp tmp_mocks.cpp ../../../../module_hamilt_general/operator.cpp ) diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp index 088d8c8ef2..361995741b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp @@ -107,7 +107,7 @@ template class hamilt::OperatorLCAO, double>; template class hamilt::OperatorLCAO, std::complex>; // mock of TwoCenterIntegrator and LCAO_Orbitals -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" TwoCenterIntegrator::TwoCenterIntegrator() {} void TwoCenterIntegrator::tabulate(const RadialCollection& bra, @@ -146,7 +146,7 @@ void TwoCenterIntegrator::snap( } } -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" LCAO_Orbitals::LCAO_Orbitals() { this->Phi = new Numerical_Orbital[1]; } LCAO_Orbitals::~LCAO_Orbitals() { delete[] Phi; } diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h index ddfd900b16..8019d20816 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h @@ -1,5 +1,5 @@ #pragma once -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.h b/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.h index 248f6eb611..f068973f99 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.h @@ -1,7 +1,7 @@ #ifndef RECORD_ADJ_H #define RECORD_ADJ_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" //--------------------------------------------------- diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h b/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h index 5c48b4cd63..d957a2eca3 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h @@ -10,7 +10,7 @@ #include #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/unitcell.h" namespace sparse_format { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h b/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h index 5522551c68..3e1155ebb4 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h @@ -6,7 +6,7 @@ #include "source_base/global_variable.h" #include "source_base/realarray.h" #include "source_base/vector3.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" //--------------------------------------------------- diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h index 6d628e1f82..3aaca3627b 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h @@ -20,8 +20,8 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_io/winput.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_force.h b/source/module_hamilt_lcao/module_deepks/deepks_force.h index 92c73091b9..e3c8aaec87 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_force.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_force.h @@ -7,8 +7,8 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/module_dm/density_matrix.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h b/source/module_hamilt_lcao/module_deepks/deepks_fpre.h index 9d1baa38dc..9f8a99d12c 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_fpre.h @@ -7,8 +7,8 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_iterate.h b/source/module_hamilt_lcao/module_deepks/deepks_iterate.h index d6e7b81819..f2a1a4ed5c 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_iterate.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_iterate.h @@ -10,8 +10,8 @@ #include "source_base/matrix.h" #include "source_base/timer.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/ORB_read.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbital.h b/source/module_hamilt_lcao/module_deepks/deepks_orbital.h index 6fb0d22fff..368a8ceb85 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbital.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_orbital.h @@ -7,7 +7,7 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_elecstate/module_dm/density_matrix.h" namespace DeePKS_domain diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h index af48cf63c7..cb5f781caf 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h @@ -7,8 +7,8 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_pdm.h b/source/module_hamilt_lcao/module_deepks/deepks_pdm.h index 23f511aed7..8ed309f07b 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_pdm.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_pdm.h @@ -6,7 +6,7 @@ #include "source_base/complexmatrix.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h b/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h index 37b7a7bdf6..5d88a1857f 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h @@ -6,8 +6,8 @@ #include "source_base/complexmatrix.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_spre.h b/source/module_hamilt_lcao/module_deepks/deepks_spre.h index 699a3dc8e8..a9cbf99c1e 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_spre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_spre.h @@ -7,8 +7,8 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h b/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h index a21d697df3..9c7649a633 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdelta.h @@ -4,7 +4,7 @@ #ifdef __MLALGO #include "source_base/complexmatrix.h" #include "source_base/matrix.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" // break the circular dependency of HamiltLCAO namespace hamilt diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h index 6d1e741803..1da1dcb691 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h @@ -7,8 +7,8 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h b/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h index 01cb02c4d4..d0a1f70dcb 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h @@ -7,8 +7,8 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h index 27f98785a0..3147a53fc5 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h @@ -1,7 +1,7 @@ #include "klist.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_cell/module_neighbor/sltk_atom_arrange.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile b/source/module_hamilt_lcao/module_deepks/test/Makefile index 099b23fda2..f5d40cdb0f 100644 --- a/source/module_hamilt_lcao/module_deepks/test/Makefile +++ b/source/module_hamilt_lcao/module_deepks/test/Makefile @@ -49,7 +49,7 @@ VPATH=../../../source_main\ :../../source_base\ :../../module_io\ :../../module_hamilt_pw/hamilt_pwdft\ -:../../module_basis/module_ao\ +:../../source_basis/module_ao\ :../../module_neighbor\ :../../module_cell\ :../../module_elecstate\ diff --git a/source/module_hamilt_lcao/module_deepks/test/parallel_orbitals.h b/source/module_hamilt_lcao/module_deepks/test/parallel_orbitals.h index d301ca3183..b9371d9a23 100644 --- a/source/module_hamilt_lcao/module_deepks/test/parallel_orbitals.h +++ b/source/module_hamilt_lcao/module_deepks/test/parallel_orbitals.h @@ -1,4 +1,4 @@ -///adapted from parallel_orbitals from module_basis/module_ao +///adapted from parallel_orbitals from source_basis/module_ao ///deals with the parallelization of atomic basis #include "source_base/global_function.h" diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h index 3877be8507..96353f31c1 100644 --- a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h +++ b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h @@ -8,7 +8,7 @@ #include "source_base/tool_quit.h" #include "source_base/tool_title.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/klist.h" #include "module_cell/unitcell.h" #include "module_hamilt_general/operator.h" diff --git a/source/module_hamilt_lcao/module_deltaspin/test/CMakeLists.txt b/source/module_hamilt_lcao/module_deltaspin/test/CMakeLists.txt index 4ca9b05b50..2483403d3a 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deltaspin/test/CMakeLists.txt @@ -12,7 +12,7 @@ AddTest( LIBS ${math_libs} base device parameter SOURCES spin_constrain_test.cpp ../spin_constrain.cpp - ../../../module_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/parallel_orbitals.cpp ) AddTest( diff --git a/source/module_hamilt_lcao/module_dftu/dftu.h b/source/module_hamilt_lcao/module_dftu/dftu.h index 2ec3cf1ed6..b7fc51b84c 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu.h +++ b/source/module_hamilt_lcao/module_dftu/dftu.h @@ -3,7 +3,7 @@ #include "module_cell/klist.h" #include "module_cell/unitcell.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #ifdef __LCAO #include "module_elecstate/module_charge/charge_mixing.h" #include "module_hamilt_general/hamilt.h" diff --git a/source/module_hamilt_lcao/module_gint/gint.cpp b/source/module_hamilt_lcao/module_gint/gint.cpp index e764eaf8a8..7a372d3f9d 100644 --- a/source/module_hamilt_lcao/module_gint/gint.cpp +++ b/source/module_hamilt_lcao/module_gint/gint.cpp @@ -9,7 +9,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #ifdef _OPENMP diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp index 96d1ccce65..602138c661 100644 --- a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "source_base/ylm.h" #include "source_base/array_pool.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" void Gint_Gamma::cal_env(const double* wfc, double* rho,const UnitCell& ucell) diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp index dcbf5e30d8..12c09f7b17 100644 --- a/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_gamma_vl.cpp @@ -7,7 +7,7 @@ #include "source_base/blas_connector.h" #include "source_base/memory.h" #include "source_base/timer.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_hamilt_lcao/module_gint/gint_k.h b/source/module_hamilt_lcao/module_gint/gint_k.h index bac8869bd9..4aeebefc27 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k.h +++ b/source/module_hamilt_lcao/module_gint/gint_k.h @@ -3,7 +3,7 @@ #include "gint.h" #include "grid_technique.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" #include "module_elecstate/module_charge/charge.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" diff --git a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp index b884a155eb..1a810a8169 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "source_base/array_pool.h" #include "source_base/vector3.h" diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp index 2eb66202f8..5df8b23d59 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_pvdpr.cpp @@ -8,7 +8,7 @@ #include "source_base/timer.h" #include "source_base/tool_threading.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" void Gint_k::allocate_pvdpR(void) diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp index c3f0d80b23..b6091463df 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_base/tool_threading.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" diff --git a/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp b/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp index 0407169066..53bf56d7ad 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp @@ -7,7 +7,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_hamilt_lcao/module_gint/gint_rho.cpp b/source/module_hamilt_lcao/module_gint/gint_rho.cpp index e243415049..deeed12eff 100644 --- a/source/module_hamilt_lcao/module_gint/gint_rho.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_rho.cpp @@ -7,7 +7,7 @@ #include "source_base/timer.h" #include "source_base/array_pool.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" void Gint::cal_meshball_rho(const int na_grid, diff --git a/source/module_hamilt_lcao/module_gint/gint_tau.cpp b/source/module_hamilt_lcao/module_gint/gint_tau.cpp index 77fd0cbd2a..46292540cb 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tau.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_tau.cpp @@ -1,7 +1,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "gint_k.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "grid_technique.h" #include "source_base/ylm.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_hamilt_lcao/module_gint/gint_tools.cpp b/source/module_hamilt_lcao/module_gint/gint_tools.cpp index da96e013d6..9cd27cbe4a 100644 --- a/source/module_hamilt_lcao/module_gint/gint_tools.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_tools.cpp @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_base/ylm.h" #include "source_base/array_pool.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" namespace Gint_Tools{ diff --git a/source/module_hamilt_lcao/module_gint/gint_vl.cpp b/source/module_hamilt_lcao/module_gint/gint_vl.cpp index f5f73cda98..417821fa13 100644 --- a/source/module_hamilt_lcao/module_gint/gint_vl.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_vl.cpp @@ -1,7 +1,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "gint_k.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "grid_technique.h" #include "source_base/ylm.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp b/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp index fdec1f29b5..da29d93181 100644 --- a/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp +++ b/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/memory.h" #include "source_base/timer.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_cell/unitcell.h" Grid_BigCell::Grid_BigCell() diff --git a/source/module_hamilt_lcao/module_gint/grid_technique.h b/source/module_hamilt_lcao/module_gint/grid_technique.h index caa05cb310..bd35040ecb 100644 --- a/source/module_hamilt_lcao/module_gint/grid_technique.h +++ b/source/module_hamilt_lcao/module_gint/grid_technique.h @@ -2,8 +2,8 @@ #define GRID_TECHNIQUE_H #include "grid_meshball.h" -#include "module_basis/module_ao/ORB_read.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_gint/init_orb.cpp b/source/module_hamilt_lcao/module_gint/init_orb.cpp index e6d8dd49ac..a9a861fc3b 100644 --- a/source/module_hamilt_lcao/module_gint/init_orb.cpp +++ b/source/module_hamilt_lcao/module_gint/init_orb.cpp @@ -1,6 +1,6 @@ #include "gint_tools.h" #include "source_base/memory.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_cell/unitcell.h" namespace Gint_Tools{ diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h b/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h index 1433024bf1..a8b331330c 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h +++ b/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h @@ -1,7 +1,7 @@ #pragma once #include "module_cell/atom_spec.h" -#include "module_basis/module_ao/ORB_atomic.h" +#include "source_basis/module_ao/ORB_atomic.h" #include "gint_type.h" namespace ModuleGint diff --git a/source/module_hamilt_lcao/module_hcontainer/atom_pair.h b/source/module_hamilt_lcao/module_hcontainer/atom_pair.h index 3bdb94051e..a9799b512a 100644 --- a/source/module_hamilt_lcao/module_hcontainer/atom_pair.h +++ b/source/module_hamilt_lcao/module_hcontainer/atom_pair.h @@ -4,7 +4,7 @@ // #include "module_cell/atom_spec.h" #include "base_matrix.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include #include diff --git a/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt b/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt index c8a26378cf..e27e4c41aa 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt @@ -4,35 +4,35 @@ AddTest( TARGET hcontainer_test LIBS parameter ${math_libs} psi base device SOURCES test_hcontainer.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp - ../../../module_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp + ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp ) AddTest( TARGET hcontainer_complex_test LIBS parameter ${math_libs} psi base device SOURCES test_hcontainer_complex.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp - ../../../module_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp + ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp ) AddTest( TARGET hcontainer_cost_test LIBS parameter ${math_libs} psi base device SOURCES test_hcontainer_time.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp - ../../../module_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp + ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp ) AddTest( TARGET hcontainer_folding_test LIBS parameter ${math_libs} psi base device SOURCES test_func_folding.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp - ../func_folding.cpp ../../../module_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp + ../func_folding.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp ) AddTest( TARGET hcontainer_transfer_test LIBS parameter ${math_libs} psi base device SOURCES test_transfer.cpp ../func_transfer.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp - ../transfer.cpp ../../../module_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp + ../transfer.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp ) install(FILES parallel_hcontainer_tests.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) @@ -51,7 +51,7 @@ AddTest( ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp - ../../../module_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/parallel_orbitals.cpp ../../../module_io/sparse_matrix.cpp ) @@ -65,7 +65,7 @@ AddTest( ../hcontainer.cpp ../atom_pair.cpp ../output_hcontainer.cpp - ../../../module_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/parallel_orbitals.cpp ../../../module_io/sparse_matrix.cpp ../../../module_io/csr_reader.cpp ../../../module_io/file_reader.cpp diff --git a/source/module_hamilt_lcao/module_tddft/band_energy.h b/source/module_hamilt_lcao/module_tddft/band_energy.h index fbf74537b7..749ad692ca 100644 --- a/source/module_hamilt_lcao/module_tddft/band_energy.h +++ b/source/module_hamilt_lcao/module_tddft/band_energy.h @@ -7,7 +7,7 @@ #define BANDENERGY_H #include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/evolve_psi.h b/source/module_hamilt_lcao/module_tddft/evolve_psi.h index f70fc7ebcd..e1b64f7c9b 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_psi.h +++ b/source/module_hamilt_lcao/module_tddft/evolve_psi.h @@ -8,7 +8,7 @@ #include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor #include "source_base/module_container/ATen/core/tensor_map.h" // TensorMap -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" namespace module_tddft diff --git a/source/module_hamilt_lcao/module_tddft/middle_hamilt.h b/source/module_hamilt_lcao/module_tddft/middle_hamilt.h index 0d6377cc22..6e5cb45d78 100644 --- a/source/module_hamilt_lcao/module_tddft/middle_hamilt.h +++ b/source/module_hamilt_lcao/module_tddft/middle_hamilt.h @@ -7,7 +7,7 @@ #define MIDDLE_HAMILT_H #include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/norm_psi.h b/source/module_hamilt_lcao/module_tddft/norm_psi.h index 208eaa11e8..1f3cc8ec2b 100644 --- a/source/module_hamilt_lcao/module_tddft/norm_psi.h +++ b/source/module_hamilt_lcao/module_tddft/norm_psi.h @@ -7,7 +7,7 @@ #define NORM_PSI_H #include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/propagator.h b/source/module_hamilt_lcao/module_tddft/propagator.h index fe360c5fb8..0b13f5453f 100644 --- a/source/module_hamilt_lcao/module_tddft/propagator.h +++ b/source/module_hamilt_lcao/module_tddft/propagator.h @@ -8,7 +8,7 @@ #include "source_base/constants.h" #include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h b/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h index 21f1df41dd..6f2b52892c 100644 --- a/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h +++ b/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h @@ -5,7 +5,7 @@ #include #include "source_base/vector3.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_cell/setup_nonlocal.h" namespace module_tddft diff --git a/source/module_hamilt_lcao/module_tddft/solve_propagation.h b/source/module_hamilt_lcao/module_tddft/solve_propagation.h index ba7dd4ff1e..fc707b20d7 100644 --- a/source/module_hamilt_lcao/module_tddft/solve_propagation.h +++ b/source/module_hamilt_lcao/module_tddft/solve_propagation.h @@ -1,7 +1,7 @@ #ifndef TD_SOLVE_PROPAGATION_H #define TD_SOLVE_PROPAGATION_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include namespace module_tddft diff --git a/source/module_hamilt_lcao/module_tddft/td_current.h b/source/module_hamilt_lcao/module_tddft/td_current.h index b0c3a38c57..941a4938e8 100644 --- a/source/module_hamilt_lcao/module_tddft/td_current.h +++ b/source/module_hamilt_lcao/module_tddft/td_current.h @@ -1,11 +1,11 @@ #ifndef TD_CURRENT_H #define TD_CURRENT_H #include -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_basis/module_nao/two_center_integrator.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/test/CMakeLists.txt b/source/module_hamilt_lcao/module_tddft/test/CMakeLists.txt index 07e64a5977..96e005a1c4 100644 --- a/source/module_hamilt_lcao/module_tddft/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_tddft/test/CMakeLists.txt @@ -13,7 +13,7 @@ AddTest( AddTest( TARGET tddft_band_energy_test LIBS parameter ${math_libs} base device tddft_test_lib - SOURCES band_energy_test.cpp ../band_energy.cpp ../../../module_basis/module_ao/parallel_orbitals.cpp + SOURCES band_energy_test.cpp ../band_energy.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp ) AddTest( diff --git a/source/module_hamilt_lcao/module_tddft/test/band_energy_test.cpp b/source/module_hamilt_lcao/module_tddft/test/band_energy_test.cpp index a32e10ba71..e17a684559 100644 --- a/source/module_hamilt_lcao/module_tddft/test/band_energy_test.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/band_energy_test.cpp @@ -4,7 +4,7 @@ #include #include -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_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/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp index a7fecf63e1..3c71dd70d0 100644 --- a/source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp @@ -1,7 +1,7 @@ #include "module_hamilt_lcao/module_tddft/middle_hamilt.h" #include "source_base/global_variable.h" // GlobalV::ofs_running -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "tddft_test.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/test/norm_psi_test.cpp b/source/module_hamilt_lcao/module_tddft/test/norm_psi_test.cpp index f2692870b3..0f7b85e837 100644 --- a/source/module_hamilt_lcao/module_tddft/test/norm_psi_test.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/norm_psi_test.cpp @@ -1,7 +1,7 @@ #include "module_hamilt_lcao/module_tddft/norm_psi.h" #include "source_base/global_variable.h" // GlobalV::ofs_running -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "tddft_test.h" #include diff --git a/source/module_hamilt_lcao/module_tddft/test/propagator_test1.cpp b/source/module_hamilt_lcao/module_tddft/test/propagator_test1.cpp index 80bf8cb3d7..82838d5e81 100644 --- a/source/module_hamilt_lcao/module_tddft/test/propagator_test1.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/propagator_test1.cpp @@ -1,7 +1,7 @@ #include #define private public #define protected public -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_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/module_hamilt_lcao/module_tddft/test/propagator_test2.cpp index 7b05804f5c..9fb8ea0a11 100644 --- a/source/module_hamilt_lcao/module_tddft/test/propagator_test2.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/propagator_test2.cpp @@ -1,7 +1,7 @@ #include #define private public #define protected public -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_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/module_hamilt_lcao/module_tddft/test/propagator_test3.cpp index 8e59906b18..eb19445c02 100644 --- a/source/module_hamilt_lcao/module_tddft/test/propagator_test3.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/propagator_test3.cpp @@ -1,7 +1,7 @@ #include #define private public #define protected public -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_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/module_hamilt_lcao/module_tddft/test/tddft_test.cpp index f3eec74202..7d416d3cee 100644 --- a/source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/tddft_test.cpp @@ -5,7 +5,7 @@ #include "source_base/blacs_connector.h" #include "source_base/scalapack_connector.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" /************************************************ * unit test of module_tddft diff --git a/source/module_hamilt_lcao/module_tddft/test/tddft_test.h b/source/module_hamilt_lcao/module_tddft/test/tddft_test.h index e97003e5bf..be488206f0 100644 --- a/source/module_hamilt_lcao/module_tddft/test/tddft_test.h +++ b/source/module_hamilt_lcao/module_tddft/test/tddft_test.h @@ -3,7 +3,7 @@ #include #include "gtest/gtest.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" extern int myprow, nprow, ictxt, mypcol, npcol; diff --git a/source/module_hamilt_lcao/module_tddft/test/upsi_test1.cpp b/source/module_hamilt_lcao/module_tddft/test/upsi_test1.cpp index 25558c9c42..80ca58ba70 100644 --- a/source/module_hamilt_lcao/module_tddft/test/upsi_test1.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/upsi_test1.cpp @@ -1,5 +1,5 @@ #include "source_base/global_variable.h" // GlobalV::ofs_running -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_tddft/upsi.h" #include "tddft_test.h" diff --git a/source/module_hamilt_lcao/module_tddft/test/upsi_test2.cpp b/source/module_hamilt_lcao/module_tddft/test/upsi_test2.cpp index cc9010fef6..7d2bb68171 100644 --- a/source/module_hamilt_lcao/module_tddft/test/upsi_test2.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/upsi_test2.cpp @@ -1,5 +1,5 @@ #include "source_base/global_variable.h" // GlobalV::ofs_running -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_tddft/upsi.h" #include "tddft_test.h" diff --git a/source/module_hamilt_lcao/module_tddft/test/upsi_test3.cpp b/source/module_hamilt_lcao/module_tddft/test/upsi_test3.cpp index dbb332b453..4f5d0e5c96 100644 --- a/source/module_hamilt_lcao/module_tddft/test/upsi_test3.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/upsi_test3.cpp @@ -1,5 +1,5 @@ #include "source_base/global_variable.h" // GlobalV::ofs_running -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_tddft/upsi.h" #include "tddft_test.h" diff --git a/source/module_hamilt_lcao/module_tddft/upsi.h b/source/module_hamilt_lcao/module_tddft/upsi.h index b65d2e5f77..459613b74b 100644 --- a/source/module_hamilt_lcao/module_tddft/upsi.h +++ b/source/module_hamilt_lcao/module_tddft/upsi.h @@ -8,7 +8,7 @@ #define UPSI_H #include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h b/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h index a08bf42acb..963bb6c340 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_lkt.h @@ -7,7 +7,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" /** * @brief A class which calculates the kinetic energy, potential, and stress with Luo-Karasiev-Trickey (LKT) KEDF. diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h b/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h index e987b544b7..d394ed7d79 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_vw.h @@ -7,7 +7,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" /** * @brief A class which calculates the kinetic energy, potential, and stress with von Weizsäcker (vW) KEDF. diff --git a/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h b/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h index 46d4fb122a..52f998d946 100644 --- a/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h +++ b/source/module_hamilt_pw/hamilt_ofdft/kedf_wt.h @@ -7,7 +7,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" #include "source_base/timer.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" /** * @brief A class which calculates the kinetic energy, potential, and stress with Wang-Teter (WT) KEDF. diff --git a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h b/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h index 597cac9e23..a104d1a82d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/matrix.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/unitcell.h" class pseudopot_cell_vl diff --git a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h index 0ef56b0e0b..3dbfc34039 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h @@ -10,7 +10,7 @@ #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "module_psi/psi.h" #ifdef __LCAO -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" #endif //========================================================== diff --git a/source/module_hamilt_pw/hamilt_pwdft/elecond.h b/source/module_hamilt_pw/hamilt_pwdft/elecond.h index 7c48529937..1a77c4a15d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/elecond.h +++ b/source/module_hamilt_pw/hamilt_pwdft/elecond.h @@ -2,7 +2,7 @@ #define ELECOND_H #include "source_base/matrix.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_cell/unitcell.h" #include "module_elecstate/elecstate.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.h b/source/module_hamilt_pw/hamilt_pwdft/forces.h index 5ee2302675..48125ceda1 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.h +++ b/source/module_hamilt_pw/hamilt_pwdft/forces.h @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" #include "source_base/module_device/memory_op.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_cell/module_symmetry/symmetry.h" #include "module_elecstate/elecstate.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h b/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h index ae5f84336d..9273a412ce 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h +++ b/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h @@ -1,7 +1,7 @@ #ifndef FS_KIN_TOOLS_H #define FS_KIN_TOOLS_H #include "source_base/module_device/device.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_cell/unitcell.h" #include "module_cell/module_symmetry/symmetry.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h b/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h index b8e3ad8a96..82b0ce0e6b 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h +++ b/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h @@ -2,7 +2,7 @@ #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_PW_HAMILT_PWDFT_FS_NONLOCAL_TOOLS_H #include "source_base/module_device/device.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp b/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp index e29d077e54..ae8c6b9b16 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp +++ b/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp @@ -2,7 +2,7 @@ #define HAMILTPW_NONLOCAL_MATHS_H #include "source_base/module_device/device.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h b/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h index 94bacc1229..45673ad1a1 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h +++ b/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h @@ -2,7 +2,7 @@ #define MODULEHAMILTPW_ONSITEPROJTOOLS_H #include "source_base/module_device/device.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h b/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h index 04c540e0cf..65d59ddbff 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h +++ b/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.h @@ -3,7 +3,7 @@ #include "source_base/module_device/device.h" #include "source_base/kernels/math_kernel_op.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_hamilt_pw/hamilt_pwdft/radial_proj.h" #include "module_psi/psi.h" #include "module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.h index 736bb81e86..cbfcaba885 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/meta_pw.h @@ -3,7 +3,7 @@ #include "operator_pw.h" #include "source_base/matrix.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/meta_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h index 885c57347e..2d51398674 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h @@ -2,11 +2,11 @@ #define OPEXXPW_H #include "source_base/matrix.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/klist.h" #include "module_psi/psi.h" #include "operator_pw.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "source_base/macros.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/blas_connector.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h index 7f04c35c22..83683f9d27 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h @@ -3,7 +3,7 @@ #include "operator_pw.h" #include "source_base/matrix.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/veff_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h index 14ef0799e9..0ead4302b8 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h @@ -3,7 +3,7 @@ #include "operator_pw.h" #include "module_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h b/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h index 0807fcdff7..f4a3d3a5f4 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h +++ b/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h @@ -23,7 +23,7 @@ #include "module_cell/unitcell.h" #include "module_psi/psi.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" namespace RadialProjection { diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h b/source/module_hamilt_pw/hamilt_pwdft/stress_func.h index 5c9457947b..fb5bf69ca6 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func.h @@ -8,7 +8,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/realarray.h" #include "source_base/vector3.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_elecstate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h b/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h index 8cb03913e8..d65ff2569d 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h +++ b/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h @@ -2,7 +2,7 @@ #define PLANEWAVE_H #include "source_base/complexmatrix.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_psi/psi.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h b/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h index 39f7dfefbd..5d0cadc97f 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.h @@ -1,7 +1,7 @@ #ifndef STO_STRESS_PW_H #define STO_STRESS_PW_H -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_elecstate/elecstate.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/stress_func.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h index 4afdeb4247..aba098fe5b 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h @@ -1,7 +1,7 @@ #ifndef STOCHASTIC_WF_H #define STOCHASTIC_WF_H -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_psi/psi.h" diff --git a/source/module_io/berryphase.h b/source/module_io/berryphase.h index 1da2df581e..1c8e039d9f 100644 --- a/source/module_io/berryphase.h +++ b/source/module_io/berryphase.h @@ -4,11 +4,11 @@ #ifdef __LCAO #include "unk_overlap_lcao.h" #endif -//#include "module_basis/module_pw/pw_basis.h" -#include "module_basis/module_pw/pw_basis_k.h" +//#include "source_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_psi/psi.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" class berryphase { diff --git a/source/module_io/cal_pLpR.cpp b/source/module_io/cal_pLpR.cpp index b0033bee15..d306a172b6 100644 --- a/source/module_io/cal_pLpR.cpp +++ b/source/module_io/cal_pLpR.cpp @@ -7,7 +7,7 @@ #include #include "module_cell/unitcell.h" #include "source_base/spherical_bessel_transformer.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/module_neighbor/sltk_atom_arrange.h" #include "module_parameter/parameter.h" diff --git a/source/module_io/cal_pLpR.h b/source/module_io/cal_pLpR.h index a5368d885b..e9fca8aeb9 100644 --- a/source/module_io/cal_pLpR.h +++ b/source/module_io/cal_pLpR.h @@ -43,13 +43,13 @@ * * 0. The calculation of matrix elements involves the two-center-integral calculation, * this is supported by ABACUS built-in class TwoCenterIntegrator. - * see: source/module_basis/module_nao/two_center_integrator.h. + * see: source/source_basis/module_nao/two_center_integrator.h. * * 1. The interface of it is RadialCollection, which is a collection of radial functions. - * see: source/module_basis/module_nao/radial_collection.h + * see: source/source_basis/module_nao/radial_collection.h * * 2. The radial functions are stored in AtomicRadials class, - * see: source/module_basis/module_nao/atomic_radials.h + * see: source/source_basis/module_nao/atomic_radials.h * * 3. The construction of AtomicRadials involves the filename of orbital, it is stored * in the UnitCell instance @@ -65,7 +65,7 @@ #include #include #include "module_cell/unitcell.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/module_neighbor/sltk_atom_arrange.h" diff --git a/source/module_io/cal_pdos_gamma.h b/source/module_io/cal_pdos_gamma.h index 46f19c2c71..743a20f4d5 100644 --- a/source/module_io/cal_pdos_gamma.h +++ b/source/module_io/cal_pdos_gamma.h @@ -5,7 +5,7 @@ #include "module_cell/klist.h" // use K_Vectors #include "module_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt -#include "module_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals +#include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals namespace ModuleIO { diff --git a/source/module_io/cal_pdos_multik.h b/source/module_io/cal_pdos_multik.h index 045569f9d3..7e1701a8d2 100644 --- a/source/module_io/cal_pdos_multik.h +++ b/source/module_io/cal_pdos_multik.h @@ -5,7 +5,7 @@ #include "module_cell/klist.h" // use K_Vectors #include "module_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt -#include "module_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals +#include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals namespace ModuleIO { diff --git a/source/module_io/cal_r_overlap_R.h b/source/module_io/cal_r_overlap_R.h index fb7944efeb..762362afc2 100644 --- a/source/module_io/cal_r_overlap_R.h +++ b/source/module_io/cal_r_overlap_R.h @@ -5,10 +5,10 @@ #include "source_base/sph_bessel_recursive.h" #include "source_base/vector3.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" -#include "module_basis/module_ao/ORB_read.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" diff --git a/source/module_io/cal_test.h b/source/module_io/cal_test.h index 1134ec06ae..665d3f95c1 100644 --- a/source/module_io/cal_test.h +++ b/source/module_io/cal_test.h @@ -1,7 +1,7 @@ #ifndef CAL_TEST_H #define CAL_TEST_H -#include "module_basis/module_pw/pw_basis.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis_k.h" namespace Cal_Test { diff --git a/source/module_io/ctrl_output_lcao.h b/source/module_io/ctrl_output_lcao.h index 5927a9edfb..70016544da 100644 --- a/source/module_io/ctrl_output_lcao.h +++ b/source/module_io/ctrl_output_lcao.h @@ -8,9 +8,9 @@ #include "module_elecstate/elecstate_lcao.h" // use elecstate::ElecStateLCAO #include "module_psi/psi.h" // use Psi #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO -#include "module_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle +#include "source_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle #include "module_hamilt_lcao/module_gint/gint_k.h" // use Gint_k -#include "module_basis/module_pw/pw_basis_k.h" // use ModulePW::PW_Basis_K and ModulePW::PW_Basis +#include "source_basis/module_pw/pw_basis_k.h" // use ModulePW::PW_Basis_K and ModulePW::PW_Basis #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" // use Structure_Factor #include "module_rdmft/rdmft.h" // use RDMFT codes #ifdef __EXX diff --git a/source/module_io/dipole_io.h b/source/module_io/dipole_io.h index 16c33e6fed..fc3c775a24 100644 --- a/source/module_io/dipole_io.h +++ b/source/module_io/dipole_io.h @@ -3,7 +3,7 @@ #include -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" namespace ModuleIO { diff --git a/source/module_io/fR_overlap.cpp b/source/module_io/fR_overlap.cpp index f4049d9090..b868412b6d 100644 --- a/source/module_io/fR_overlap.cpp +++ b/source/module_io/fR_overlap.cpp @@ -1,6 +1,6 @@ #ifdef __LCAO #include "fR_overlap.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_base/math_integral.h" diff --git a/source/module_io/fR_overlap.h b/source/module_io/fR_overlap.h index bcd82789e4..8b8fa23cf8 100644 --- a/source/module_io/fR_overlap.h +++ b/source/module_io/fR_overlap.h @@ -3,7 +3,7 @@ #ifdef __LCAO #include #include -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_io/get_pchg_lcao.h b/source/module_io/get_pchg_lcao.h index 3ff6ad5a62..18fc64753c 100644 --- a/source/module_io/get_pchg_lcao.h +++ b/source/module_io/get_pchg_lcao.h @@ -1,6 +1,6 @@ #ifndef ISTATE_CHARGE_H #define ISTATE_CHARGE_H -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/klist.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint.h" diff --git a/source/module_io/get_pchg_pw.h b/source/module_io/get_pchg_pw.h index 1e550962dc..604406f703 100644 --- a/source/module_io/get_pchg_pw.h +++ b/source/module_io/get_pchg_pw.h @@ -4,8 +4,8 @@ #include "cube_io.h" #include "source_base/module_device/device.h" #include "source_base/tool_quit.h" -#include "module_basis/module_pw/pw_basis.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/unitcell.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_charge/charge.h" diff --git a/source/module_io/get_wf_lcao.h b/source/module_io/get_wf_lcao.h index 3485e208d5..1e5e611302 100644 --- a/source/module_io/get_wf_lcao.h +++ b/source/module_io/get_wf_lcao.h @@ -1,7 +1,7 @@ #ifndef GET_WF_LCAO_H #define GET_WF_LCAO_H -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_elecstate/elecstate.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" diff --git a/source/module_io/get_wf_pw.h b/source/module_io/get_wf_pw.h index c463b9874a..86e858bd99 100644 --- a/source/module_io/get_wf_pw.h +++ b/source/module_io/get_wf_pw.h @@ -4,8 +4,8 @@ #include "cube_io.h" #include "source_base/module_device/device.h" #include "source_base/tool_quit.h" -#include "module_basis/module_pw/pw_basis.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/unitcell.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_charge/symmetry_rho.h" diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index a6d77f2ae6..9fffe93925 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -20,7 +20,7 @@ #include "module_hamilt_lcao/module_dftu/dftu.h" #ifdef __LCAO -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_elecstate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" diff --git a/source/module_io/io_npz.h b/source/module_io/io_npz.h index f06caa9331..546a1f966a 100644 --- a/source/module_io/io_npz.h +++ b/source/module_io/io_npz.h @@ -1,7 +1,7 @@ #ifndef NPZ_IO_H #define NPZ_IO_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_io/json_output/test/para_json_test.cpp b/source/module_io/json_output/test/para_json_test.cpp index 6ce99971c8..26d04e2b0a 100644 --- a/source/module_io/json_output/test/para_json_test.cpp +++ b/source/module_io/json_output/test/para_json_test.cpp @@ -239,7 +239,7 @@ TEST(AbacusJsonTest, GeneralInfo) } #ifdef __LCAO -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" InfoNonlocal::InfoNonlocal() { } diff --git a/source/module_io/numerical_basis.h b/source/module_io/numerical_basis.h index eb24270942..1aa2e0704f 100644 --- a/source/module_io/numerical_basis.h +++ b/source/module_io/numerical_basis.h @@ -15,7 +15,7 @@ #include "source_base/intarray.h" #include "source_base/matrix.h" #include "source_base/vector3.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "module_psi/psi.h" diff --git a/source/module_io/numerical_basis_jyjy.cpp b/source/module_io/numerical_basis_jyjy.cpp index 9eda45bbd9..86ad20582d 100644 --- a/source/module_io/numerical_basis_jyjy.cpp +++ b/source/module_io/numerical_basis_jyjy.cpp @@ -2,7 +2,7 @@ #include "source_base/matrix3.h" #include "source_base/vector3.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" namespace NumericalBasis { diff --git a/source/module_io/output_dmk.h b/source/module_io/output_dmk.h index fea6be54ad..17b47a573c 100644 --- a/source/module_io/output_dmk.h +++ b/source/module_io/output_dmk.h @@ -1,6 +1,6 @@ #ifndef MODULE_IO_OUTPUT_DMK_H #define MODULE_IO_OUTPUT_DMK_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_elecstate/module_dm/density_matrix.h" namespace ModuleIO diff --git a/source/module_io/output_mat_sparse.h b/source/module_io/output_mat_sparse.h index c55dc27273..0b8730de60 100644 --- a/source/module_io/output_mat_sparse.h +++ b/source/module_io/output_mat_sparse.h @@ -1,8 +1,8 @@ #ifndef OUTPUT_MAT_SPARSE_H #define OUTPUT_MAT_SPARSE_H -#include "module_basis/module_ao/parallel_orbitals.h" -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_cell/klist.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_lcao/module_gint/gint_k.h" diff --git a/source/module_io/output_mulliken.h b/source/module_io/output_mulliken.h index 668eb3947d..d45755bbb9 100644 --- a/source/module_io/output_mulliken.h +++ b/source/module_io/output_mulliken.h @@ -2,7 +2,7 @@ #define OUTPUT_MULLIKEN_H #include "source_base/complexmatrix.h" #include "source_base/matrix.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/cell_index.h" #include "module_elecstate/elecstate_lcao.h" #include "module_io/output_dmk.h" diff --git a/source/module_io/output_sk.h b/source/module_io/output_sk.h index fceba4e871..8cdbfa827b 100644 --- a/source/module_io/output_sk.h +++ b/source/module_io/output_sk.h @@ -1,7 +1,7 @@ #ifndef OUTPUT_SK_H #define OUTPUT_SK_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" namespace ModuleIO diff --git a/source/module_io/print_info.h b/source/module_io/print_info.h index 4bdb6effdc..d4823420fc 100644 --- a/source/module_io/print_info.h +++ b/source/module_io/print_info.h @@ -6,7 +6,7 @@ #define PRINT_INFO #include "source_base/timer.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_cell/unitcell.h" #include "module_parameter/input_parameter.h" diff --git a/source/module_io/read_wf2rho_pw.h b/source/module_io/read_wf2rho_pw.h index 2ea8ea82ac..700c27ff28 100644 --- a/source/module_io/read_wf2rho_pw.h +++ b/source/module_io/read_wf2rho_pw.h @@ -1,7 +1,7 @@ #ifndef READ_WF2RHO_PW_H #define READ_WF2RHO_PW_H -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_elecstate/module_charge/charge.h" #include diff --git a/source/module_io/read_wfc_nao.h b/source/module_io/read_wfc_nao.h index b33d42eea0..cb9ae8a317 100644 --- a/source/module_io/read_wfc_nao.h +++ b/source/module_io/read_wfc_nao.h @@ -1,7 +1,7 @@ #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_IO_READ_WFC_NAO_H #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_IO_READ_WFC_NAO_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_psi/psi.h" #include "module_elecstate/elecstate.h" diff --git a/source/module_io/read_wfc_pw.h b/source/module_io/read_wfc_pw.h index bccf2f3f1d..2b8f30e365 100644 --- a/source/module_io/read_wfc_pw.h +++ b/source/module_io/read_wfc_pw.h @@ -1,7 +1,7 @@ #ifndef READ_WFC_PW_H #define READ_WFC_PW_H -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_elecstate/module_charge/charge.h" #include diff --git a/source/module_io/rhog_io.h b/source/module_io/rhog_io.h index f6f5b11899..9f470b9637 100644 --- a/source/module_io/rhog_io.h +++ b/source/module_io/rhog_io.h @@ -3,7 +3,7 @@ #include #include -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" /** * I/O free function of rho(G) in binary format * Author: YuLiu98, Kirk0830 diff --git a/source/module_io/single_R_io.h b/source/module_io/single_R_io.h index b8661a437b..df6e0900a1 100644 --- a/source/module_io/single_R_io.h +++ b/source/module_io/single_R_io.h @@ -1,7 +1,7 @@ #ifndef SINGLE_R_IO_H #define SINGLE_R_IO_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include namespace ModuleIO diff --git a/source/module_io/td_current_io.h b/source/module_io/td_current_io.h index 73d294d3d5..9c9555788b 100644 --- a/source/module_io/td_current_io.h +++ b/source/module_io/td_current_io.h @@ -1,7 +1,7 @@ #ifndef TD_CURRENT_IO_H #define TD_CURRENT_IO_H -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_psi/psi.h" diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index a5cb4a23f5..28a348cc08 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -84,7 +84,7 @@ AddTest( AddTest( TARGET MODULE_IO_write_wfc_nao LIBS parameter ${math_libs} base psi device - SOURCES write_wfc_nao_test.cpp ../filename.cpp ../write_wfc_nao.cpp ../../module_basis/module_ao/parallel_orbitals.cpp ../binstream.cpp + SOURCES write_wfc_nao_test.cpp ../filename.cpp ../write_wfc_nao.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ../binstream.cpp ) install(FILES write_wfc_nao_para.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) @@ -114,7 +114,7 @@ AddTest( AddTest( TARGET MODULE_IO_output_log_test LIBS parameter base ${math_libs} device - SOURCES ../output_log.cpp outputlog_test.cpp ../../module_basis/module_pw/test/test_tool.cpp + SOURCES ../output_log.cpp outputlog_test.cpp ../../source_basis/module_pw/test/test_tool.cpp ) AddTest( @@ -138,7 +138,7 @@ AddTest( AddTest( TARGET MODULE_IO_read_rhog_test LIBS parameter ${math_libs} base device planewave - SOURCES read_rhog_test.cpp ../rhog_io.cpp ../binstream.cpp ../../module_basis/module_pw/test/test_tool.cpp + SOURCES read_rhog_test.cpp ../rhog_io.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ) if(ENABLE_LCAO) @@ -161,7 +161,7 @@ endif() AddTest( TARGET MODULE_IO_read_wfc_pw_test LIBS parameter base ${math_libs} device planewave - SOURCES read_wfc_pw_test.cpp ../read_wfc_pw.cpp ../binstream.cpp ../../module_basis/module_pw/test/test_tool.cpp + SOURCES read_wfc_pw_test.cpp ../read_wfc_pw.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ) add_test(NAME MODULE_IO_read_wfc_pw_test_parallel @@ -172,7 +172,7 @@ add_test(NAME MODULE_IO_read_wfc_pw_test_parallel AddTest( TARGET MODULE_IO_read_wf2rho_pw_test LIBS parameter base ${math_libs} device planewave psi - SOURCES read_wf2rho_pw_test.cpp ../read_wfc_pw.cpp ../read_wf2rho_pw.cpp ../binstream.cpp ../../module_basis/module_pw/test/test_tool.cpp ../../module_elecstate/module_charge/charge_mpi.cpp ../filename.cpp ../write_wfc_pw.cpp + SOURCES read_wf2rho_pw_test.cpp ../read_wfc_pw.cpp ../read_wf2rho_pw.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../module_elecstate/module_charge/charge_mpi.cpp ../filename.cpp ../write_wfc_pw.cpp ) add_test(NAME MODULE_IO_read_wf2rho_pw_parallel @@ -196,7 +196,7 @@ AddTest( LIBS parameter base ${math_libs} device SOURCES output_mulliken_test.cpp output_mulliken_mock.cpp ../output_mulliken.cpp ../../module_cell/cell_index.cpp - ../../module_basis/module_ao/parallel_orbitals.cpp + ../../source_basis/module_ao/parallel_orbitals.cpp ../orb_io.cpp ) @@ -251,7 +251,7 @@ add_test( AddTest( TARGET MODULE_IO_read_wfc_nao_test LIBS parameter ${math_libs} base device - SOURCES read_wfc_nao_test.cpp ../read_wfc_nao.cpp ../../module_psi/psi.cpp ../../module_basis/module_ao/parallel_orbitals.cpp + SOURCES read_wfc_nao_test.cpp ../read_wfc_nao.cpp ../../module_psi/psi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ) add_test( @@ -267,18 +267,18 @@ AddTest( SOURCES cal_pLpR_test.cpp ../cal_pLpR.cpp - ../../module_basis/module_ao/ORB_atomic_lm.cpp - ../../module_basis/module_ao/ORB_atomic.cpp - ../../module_basis/module_nao/radial_set.cpp - ../../module_basis/module_nao/numerical_radial.cpp - ../../module_basis/module_nao/beta_radials.cpp - ../../module_basis/module_nao/hydrogen_radials.cpp - ../../module_basis/module_nao/pswfc_radials.cpp - ../../module_basis/module_nao/atomic_radials.cpp - ../../module_basis/module_nao/sphbes_radials.cpp - ../../module_basis/module_nao/two_center_integrator.cpp - ../../module_basis/module_nao/two_center_table.cpp - ../../module_basis/module_nao/real_gaunt_table.cpp - ../../module_basis/module_nao/radial_collection.cpp + ../../source_basis/module_ao/ORB_atomic_lm.cpp + ../../source_basis/module_ao/ORB_atomic.cpp + ../../source_basis/module_nao/radial_set.cpp + ../../source_basis/module_nao/numerical_radial.cpp + ../../source_basis/module_nao/beta_radials.cpp + ../../source_basis/module_nao/hydrogen_radials.cpp + ../../source_basis/module_nao/pswfc_radials.cpp + ../../source_basis/module_nao/atomic_radials.cpp + ../../source_basis/module_nao/sphbes_radials.cpp + ../../source_basis/module_nao/two_center_integrator.cpp + ../../source_basis/module_nao/two_center_table.cpp + ../../source_basis/module_nao/real_gaunt_table.cpp + ../../source_basis/module_nao/radial_collection.cpp ) endif() diff --git a/source/module_io/test/cal_pLpR_test.cpp b/source/module_io/test/cal_pLpR_test.cpp index 629efc9a28..b2d6de281d 100644 --- a/source/module_io/test/cal_pLpR_test.cpp +++ b/source/module_io/test/cal_pLpR_test.cpp @@ -5,8 +5,8 @@ #include #include "module_io/cal_pLpR.h" -#include "module_basis/module_nao/two_center_integrator.h" -#include "module_basis/module_nao/radial_collection.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" #include "source_base/ylm.h" diff --git a/source/module_io/test/for_testing_klist.h b/source/module_io/test/for_testing_klist.h index 5ac8c1b486..c8f6c86f05 100644 --- a/source/module_io/test/for_testing_klist.h +++ b/source/module_io/test/for_testing_klist.h @@ -2,7 +2,7 @@ #define FOR_TESTING_KLIST_H #include "source_base/parallel_global.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" #include "module_cell/atom_pseudo.h" #include "module_cell/atom_spec.h" #include "module_cell/klist.h" diff --git a/source/module_io/test/outputlog_test.cpp b/source/module_io/test/outputlog_test.cpp index 3e05202b44..f311aa5143 100644 --- a/source/module_io/test/outputlog_test.cpp +++ b/source/module_io/test/outputlog_test.cpp @@ -13,7 +13,7 @@ #include "module_io/output_log.h" #ifdef __MPI -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include "mpi.h" #endif /** diff --git a/source/module_io/test/read_input_ptest.cpp b/source/module_io/test/read_input_ptest.cpp index cee426fe38..bc43fbed7c 100644 --- a/source/module_io/test/read_input_ptest.cpp +++ b/source/module_io/test/read_input_ptest.cpp @@ -9,7 +9,7 @@ // #ifdef __MPI #include "source_base/parallel_global.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include "mpi.h" // #endif /************************************************ diff --git a/source/module_io/test/read_rhog_test.cpp b/source/module_io/test/read_rhog_test.cpp index bba037d55c..d8743f81d7 100644 --- a/source/module_io/test/read_rhog_test.cpp +++ b/source/module_io/test/read_rhog_test.cpp @@ -5,7 +5,7 @@ #undef private #include "module_io/rhog_io.h" #ifdef __MPI -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include "mpi.h" #endif diff --git a/source/module_io/test/read_wf2rho_pw_test.cpp b/source/module_io/test/read_wf2rho_pw_test.cpp index 3235f3cd67..2356b6e5db 100644 --- a/source/module_io/test/read_wf2rho_pw_test.cpp +++ b/source/module_io/test/read_wf2rho_pw_test.cpp @@ -18,7 +18,7 @@ #ifdef __MPI #include "source_base/parallel_global.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include "mpi.h" #endif diff --git a/source/module_io/test/read_wfc_nao_test.cpp b/source/module_io/test/read_wfc_nao_test.cpp index bd1446dc5e..5cbe41dd6e 100644 --- a/source/module_io/test/read_wfc_nao_test.cpp +++ b/source/module_io/test/read_wfc_nao_test.cpp @@ -4,7 +4,7 @@ #include "module_parameter/parameter.h" #undef private #include "module_io/read_wfc_nao.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_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/module_io/test/read_wfc_pw_test.cpp index caf4a090b1..e545d04692 100644 --- a/source/module_io/test/read_wfc_pw_test.cpp +++ b/source/module_io/test/read_wfc_pw_test.cpp @@ -7,7 +7,7 @@ #include "gtest/gtest.h" #ifdef __MPI #include "source_base/parallel_global.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include "mpi.h" #endif diff --git a/source/module_io/test/single_R_io_test.cpp b/source/module_io/test/single_R_io_test.cpp index 54c53a54a9..0e08f9a783 100644 --- a/source/module_io/test/single_R_io_test.cpp +++ b/source/module_io/test/single_R_io_test.cpp @@ -5,7 +5,7 @@ #undef private #include "module_io/single_R_io.h" #include "source_base/global_variable.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" /************************************************ * unit test of output_single_R ***********************************************/ diff --git a/source/module_io/to_qo.h b/source/module_io/to_qo.h index 3821f6c32b..24eded85a9 100644 --- a/source/module_io/to_qo.h +++ b/source/module_io/to_qo.h @@ -4,7 +4,7 @@ #include #include #include "module_cell/unitcell.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "source_base/atom_in.h" #include "source_base/vector3.h" /* diff --git a/source/module_io/to_qo_kernel.cpp b/source/module_io/to_qo_kernel.cpp index 4404f15c10..9e6ec4b74d 100644 --- a/source/module_io/to_qo_kernel.cpp +++ b/source/module_io/to_qo_kernel.cpp @@ -1,6 +1,6 @@ #include "source_base/libm/libm.h" #include "source_base/ylm.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "module_io/to_qo.h" #ifdef __MPI #include "source_base/parallel_common.h" @@ -234,7 +234,7 @@ void toQO::build_pswfc(const int ntype, // for this method, all processes MIGHT NOT do together, because of possible conflict of reading files // in the following build function, the file reading is done by RANK-0, then broadcast to other processes // this MPI strategy is done by refactoring PswfcRadials instance. For details, see the impelementation - // of build function of PswfcRadials: source/module_basis/module_nao/pswfc_radials.cpp + // of build function of PswfcRadials: source/source_basis/module_nao/pswfc_radials.cpp ao_->build(ntype, pspot_fn_, screening_coeffs, qo_thr, rank); ao_->set_transformer(sbt); // indexing, all processes can do together. It is also cumbersome to broadcast a std::map of std::tuple diff --git a/source/module_io/to_wannier90_lcao.h b/source/module_io/to_wannier90_lcao.h index a812fd213b..f25dab39ea 100644 --- a/source/module_io/to_wannier90_lcao.h +++ b/source/module_io/to_wannier90_lcao.h @@ -13,10 +13,10 @@ #include "source_base/timer.h" #include "source_base/vector3.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" -#include "module_basis/module_ao/ORB_read.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/klist.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" diff --git a/source/module_io/to_wannier90_lcao_in_pw.h b/source/module_io/to_wannier90_lcao_in_pw.h index b5bd1a81f5..d4232bc746 100644 --- a/source/module_io/to_wannier90_lcao_in_pw.h +++ b/source/module_io/to_wannier90_lcao_in_pw.h @@ -12,9 +12,9 @@ #include "source_base/timer.h" #include "source_base/vector3.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_cell/klist.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" @@ -30,7 +30,7 @@ #include #ifdef __LCAO -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" #include "module_psi/psi_initializer.h" diff --git a/source/module_io/unk_overlap_lcao.h b/source/module_io/unk_overlap_lcao.h index 6ce1140e12..6bcb4070c4 100644 --- a/source/module_io/unk_overlap_lcao.h +++ b/source/module_io/unk_overlap_lcao.h @@ -4,10 +4,10 @@ #include "source_base/sph_bessel_recursive.h" #include "source_base/vector3.h" #include "source_base/ylm.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" -#include "module_basis/module_ao/ORB_read.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/klist.h" #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb21.h" diff --git a/source/module_io/unk_overlap_pw.h b/source/module_io/unk_overlap_pw.h index 4bf7dcd4eb..973904f6cf 100644 --- a/source/module_io/unk_overlap_pw.h +++ b/source/module_io/unk_overlap_pw.h @@ -11,8 +11,8 @@ #include "source_base/lapack_connector.h" #include "source_base/parallel_reduce.h" #include "source_base/vector3.h" -#include "module_basis/module_pw/pw_basis.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_psi/psi.h" class unkOverlap_pw diff --git a/source/module_io/write_HS.h b/source/module_io/write_HS.h index 868e81db6c..dae3f8ef11 100644 --- a/source/module_io/write_HS.h +++ b/source/module_io/write_HS.h @@ -6,7 +6,7 @@ //#include "source_base/global_function.h" //#include "source_base/global_variable.h" -#include "module_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals +#include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals // mohan add this file 2010-09-10 diff --git a/source/module_io/write_HS_R.h b/source/module_io/write_HS_R.h index 27b59566ae..e161c67858 100644 --- a/source/module_io/write_HS_R.h +++ b/source/module_io/write_HS_R.h @@ -2,7 +2,7 @@ #define WRITE_HS_R_H #include "source_base/matrix.h" -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_cell/klist.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_lcao/module_gint/gint_k.h" diff --git a/source/module_io/write_HS_sparse.h b/source/module_io/write_HS_sparse.h index 236f15e2bc..a12085fba6 100644 --- a/source/module_io/write_HS_sparse.h +++ b/source/module_io/write_HS_sparse.h @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" #include diff --git a/source/module_io/write_dmr.h b/source/module_io/write_dmr.h index 7426b81e50..14f6f542eb 100644 --- a/source/module_io/write_dmr.h +++ b/source/module_io/write_dmr.h @@ -1,7 +1,7 @@ #ifndef MODULE_IO_WRITE_DMR_H #define MODULE_IO_WRITE_DMR_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_io/write_dos_lcao.h b/source/module_io/write_dos_lcao.h index 8a9d4ef511..6f6e39e61b 100644 --- a/source/module_io/write_dos_lcao.h +++ b/source/module_io/write_dos_lcao.h @@ -5,7 +5,7 @@ #include "module_cell/klist.h" // use K_Vectors #include "module_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt -#include "module_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals +#include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals #include "module_elecstate/fp_energy.h" // use elecstate::efermi diff --git a/source/module_io/write_eband_terms.hpp b/source/module_io/write_eband_terms.hpp index fce81f2dc4..fa233e79be 100644 --- a/source/module_io/write_eband_terms.hpp +++ b/source/module_io/write_eband_terms.hpp @@ -4,7 +4,7 @@ #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 "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" namespace ModuleIO { diff --git a/source/module_io/write_elecstat_pot.h b/source/module_io/write_elecstat_pot.h index 19541ee22f..e815ecec9f 100644 --- a/source/module_io/write_elecstat_pot.h +++ b/source/module_io/write_elecstat_pot.h @@ -1,6 +1,6 @@ #ifndef POTENTIAL_IO_H #define POTENTIAL_IO_H -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/unitcell.h" #include "module_elecstate/module_charge/charge.h" #include "module_hamilt_general/module_surchem/surchem.h" diff --git a/source/module_io/write_elf.h b/source/module_io/write_elf.h index 93e679bbe8..77d3ae27ea 100644 --- a/source/module_io/write_elf.h +++ b/source/module_io/write_elf.h @@ -2,7 +2,7 @@ #define WRITE_ELF_H #include #include "module_cell/unitcell.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_elecstate/module_charge/charge.h" namespace ModuleIO diff --git a/source/module_io/write_libxc_r.cpp b/source/module_io/write_libxc_r.cpp index 1ecab61673..6dc3f53147 100644 --- a/source/module_io/write_libxc_r.cpp +++ b/source/module_io/write_libxc_r.cpp @@ -9,8 +9,8 @@ #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_general/module_xc/xc_functional_libxc.h" #include "module_elecstate/module_charge/charge.h" -#include "module_basis/module_pw/pw_basis_big.h" -#include "module_basis/module_pw/pw_basis.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_base/global_variable.h" #include "module_parameter/parameter.h" diff --git a/source/module_io/write_proj_band_lcao.h b/source/module_io/write_proj_band_lcao.h index 89cb6e6f7d..3be167d62d 100644 --- a/source/module_io/write_proj_band_lcao.h +++ b/source/module_io/write_proj_band_lcao.h @@ -1,13 +1,13 @@ #ifndef WRITE_PROJ_BAND_LCAO_H #define WRITE_PROJ_BAND_LCAO_H -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_cell/klist.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" #include "module_elecstate/elecstate.h" #include "module_psi/psi.h" #include "module_hamilt_general/hamilt.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" namespace ModuleIO { diff --git a/source/module_io/write_wfc_nao.h b/source/module_io/write_wfc_nao.h index 10960b63b0..feb1ff3d3f 100644 --- a/source/module_io/write_wfc_nao.h +++ b/source/module_io/write_wfc_nao.h @@ -1,7 +1,7 @@ #ifndef WRITE_WFC_NAO_H #define WRITE_WFC_NAO_H #include "source_base/matrix.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_psi/psi.h" #include "source_base/vector3.h" #include diff --git a/source/module_io/write_wfc_pw.h b/source/module_io/write_wfc_pw.h index 1780321218..78652d2eb0 100644 --- a/source/module_io/write_wfc_pw.h +++ b/source/module_io/write_wfc_pw.h @@ -1,6 +1,6 @@ #ifndef WRITE_WFC_PW_H #define WRITE_WFC_PW_H -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_psi/psi.h" diff --git a/source/module_io/write_wfc_r.h b/source/module_io/write_wfc_r.h index f09bf84764..dab59f2de3 100644 --- a/source/module_io/write_wfc_r.h +++ b/source/module_io/write_wfc_r.h @@ -11,7 +11,7 @@ #include "source_base/complexmatrix.h" #include "source_base/vector3.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/klist.h" #include "module_psi/psi.h" diff --git a/source/module_lr/hamilt_casida.h b/source/module_lr/hamilt_casida.h index 75c8ddd554..14a3d2aa06 100644 --- a/source/module_lr/hamilt_casida.h +++ b/source/module_lr/hamilt_casida.h @@ -4,7 +4,7 @@ #include "module_elecstate/module_dm/density_matrix.h" #include "module_lr/operator_casida/operator_lr_diag.h" #include "module_lr/operator_casida/operator_lr_hxc.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_lr/dm_trans/dm_trans.h" #ifdef __EXX #include "module_lr/operator_casida/operator_lr_exx.h" diff --git a/source/module_lr/lr_spectrum.h b/source/module_lr/lr_spectrum.h index 1ef65320a6..779e2a69f1 100644 --- a/source/module_lr/lr_spectrum.h +++ b/source/module_lr/lr_spectrum.h @@ -4,7 +4,7 @@ #include "module_psi/psi.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_lr/utils/lr_util.h" -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_hamilt_lcao/module_tddft/td_current.h" namespace LR { diff --git a/source/module_lr/potentials/xc_kernel.h b/source/module_lr/potentials/xc_kernel.h index 43d12df6b6..69d9febe87 100644 --- a/source/module_lr/potentials/xc_kernel.h +++ b/source/module_lr/potentials/xc_kernel.h @@ -1,5 +1,5 @@ #pragma once -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include "module_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_elecstate/module_charge/charge.h" diff --git a/source/module_lr/utils/lr_util.h b/source/module_lr/utils/lr_util.h index 4095e5cefd..cdf1776a56 100644 --- a/source/module_lr/utils/lr_util.h +++ b/source/module_lr/utils/lr_util.h @@ -7,7 +7,7 @@ #include "source_base/parallel_2d.h" #include "module_psi/psi.h" #include -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" using DAT = container::DataType; using DEV = container::DeviceType; diff --git a/source/module_psi/psi_initializer.h b/source/module_psi/psi_initializer.h index 3a80c84ea3..4a383d9d2d 100644 --- a/source/module_psi/psi_initializer.h +++ b/source/module_psi/psi_initializer.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_H #define PSI_INITIALIZER_H // data structure support -#include "module_basis/module_pw/pw_basis_k.h" // for kpoint related data structure +#include "source_basis/module_pw/pw_basis_k.h" // for kpoint related data structure #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "module_psi/psi.h" // for psi data structure diff --git a/source/module_rdmft/rdmft.h b/source/module_rdmft/rdmft.h index 9f04049ced..df82d46daf 100644 --- a/source/module_rdmft/rdmft.h +++ b/source/module_rdmft/rdmft.h @@ -11,12 +11,12 @@ #include "source_base/matrix.h" #include "source_base/parallel_2d.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_basis/module_ao/ORB_read.h" -#include "module_basis/module_nao/two_center_bundle.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" diff --git a/source/module_rdmft/rdmft_tools.h b/source/module_rdmft/rdmft_tools.h index 31c1902c7f..b092ec3052 100644 --- a/source/module_rdmft/rdmft_tools.h +++ b/source/module_rdmft/rdmft_tools.h @@ -15,7 +15,7 @@ #include "source_base/blas_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/parallel_2d.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "source_base/parallel_reduce.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_elecstate/module_dm/cal_dm_psi.h" diff --git a/source/module_ri/ABFs_Construct-PCA.h b/source/module_ri/ABFs_Construct-PCA.h index af5390ab9f..7489af7f35 100644 --- a/source/module_ri/ABFs_Construct-PCA.h +++ b/source/module_ri/ABFs_Construct-PCA.h @@ -1,7 +1,7 @@ #ifndef ABFS_CONSTRUCT_PCA_H #define ABFS_CONSTRUCT_PCA_H -#include "../module_basis/module_ao/ORB_read.h" +#include "../source_basis/module_ao/ORB_read.h" #include "module_cell/unitcell.h" #include #include diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index 63f90150e9..b4ad2453a7 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -8,7 +8,7 @@ #include "LRI_CV.h" #include "module_hamilt_general/module_xc/exx_info.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_base/matrix.h" #include diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 54d401c02e..e25770847a 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -17,7 +17,7 @@ #include "source_base/timer.h" #include "module_ri/serialization_cereal.h" #include "module_ri/Mix_DMk_2D.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include #include diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index bfca46208c..5eec95bc78 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -8,7 +8,7 @@ #include "Matrix_Orbs11.h" #include "Matrix_Orbs21.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_base/abfs-vector3_order.h" #include "source_base/element_basis_index.h" diff --git a/source/module_ri/Matrix_Orbs11.h b/source/module_ri/Matrix_Orbs11.h index 7f8bcb2089..bca1ff3c2e 100644 --- a/source/module_ri/Matrix_Orbs11.h +++ b/source/module_ri/Matrix_Orbs11.h @@ -9,8 +9,8 @@ #include "source_base/element_basis_index.h" #include "source_base/sph_bessel_recursive.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" -#include "module_basis/module_ao/ORB_read.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 "module_cell/unitcell.h" #include diff --git a/source/module_ri/Matrix_Orbs21.h b/source/module_ri/Matrix_Orbs21.h index 77dc4b8201..3e55318fd9 100644 --- a/source/module_ri/Matrix_Orbs21.h +++ b/source/module_ri/Matrix_Orbs21.h @@ -8,8 +8,8 @@ #include "source_base/element_basis_index.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" -#include "module_basis/module_ao/ORB_read.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 "module_cell/unitcell.h" #include diff --git a/source/module_ri/Matrix_Orbs22.h b/source/module_ri/Matrix_Orbs22.h index 47b04c9599..1fc6cb2872 100644 --- a/source/module_ri/Matrix_Orbs22.h +++ b/source/module_ri/Matrix_Orbs22.h @@ -8,8 +8,8 @@ #include "source_base/element_basis_index.h" #include "source_base/vector3.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" -#include "module_basis/module_ao/ORB_read.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 "module_cell/unitcell.h" diff --git a/source/module_ri/RI_2D_Comm.h b/source/module_ri/RI_2D_Comm.h index c7d023e735..f948a5e735 100644 --- a/source/module_ri/RI_2D_Comm.h +++ b/source/module_ri/RI_2D_Comm.h @@ -6,7 +6,7 @@ #ifndef RI_2D_COMM_H #define RI_2D_COMM_H -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_cell/klist.h" diff --git a/source/module_ri/RPA_LRI.h b/source/module_ri/RPA_LRI.h index 2007715019..3f27132639 100644 --- a/source/module_ri/RPA_LRI.h +++ b/source/module_ri/RPA_LRI.h @@ -9,7 +9,7 @@ #include "source_esolver/esolver_ks_lcao.h" #include "LRI_CV.h" // #include "module_xc/exx_info.h" -// #include "module_basis/module_ao/ORB_atomic_lm.h" +// #include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_base/matrix.h" // #include "module_ri/Exx_LRI.h" // #include diff --git a/source/module_ri/conv_coulomb_pot_k.cpp b/source/module_ri/conv_coulomb_pot_k.cpp index 29b48e1512..4f0c3f875e 100644 --- a/source/module_ri/conv_coulomb_pot_k.cpp +++ b/source/module_ri/conv_coulomb_pot_k.cpp @@ -1,7 +1,7 @@ #include "conv_coulomb_pot_k.h" #include "../source_base/constants.h" #include "module_parameter/parameter.h" -#include "../module_basis/module_ao/ORB_atomic_lm.h" +#include "../source_basis/module_ao/ORB_atomic_lm.h" #include "../module_hamilt_pw/hamilt_pwdft/global.h" namespace Conv_Coulomb_Pot_K diff --git a/source/module_ri/exx_abfs-abfs_index.cpp b/source/module_ri/exx_abfs-abfs_index.cpp index 2d3966c869..7a13a6b724 100644 --- a/source/module_ri/exx_abfs-abfs_index.cpp +++ b/source/module_ri/exx_abfs-abfs_index.cpp @@ -1,5 +1,5 @@ #include "exx_abfs-abfs_index.h" -#include "../module_basis/module_ao/ORB_read.h" +#include "../source_basis/module_ao/ORB_read.h" ModuleBase::Element_Basis_Index::Range Exx_Abfs::Abfs_Index::construct_range( const LCAO_Orbitals &orb ) diff --git a/source/module_ri/exx_abfs-abfs_index.h b/source/module_ri/exx_abfs-abfs_index.h index 1672fa24ec..1d89acc2ab 100644 --- a/source/module_ri/exx_abfs-abfs_index.h +++ b/source/module_ri/exx_abfs-abfs_index.h @@ -5,7 +5,7 @@ #include #include "../source_base/element_basis_index.h" -#include "../module_basis/module_ao/ORB_atomic_lm.h" +#include "../source_basis/module_ao/ORB_atomic_lm.h" class LCAO_Orbitals; diff --git a/source/module_ri/exx_abfs-construct_orbs.cpp b/source/module_ri/exx_abfs-construct_orbs.cpp index 79a7fcbd54..f9869cf537 100644 --- a/source/module_ri/exx_abfs-construct_orbs.cpp +++ b/source/module_ri/exx_abfs-construct_orbs.cpp @@ -4,7 +4,7 @@ #include "ABFs_Construct-PCA.h" #include "source_base/gram_schmidt_orth-inl.h" #include "source_base/gram_schmidt_orth.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" //for ucell #include "module_ri/test_code/exx_abfs-construct_orbs-test.h" // Peize Lin test diff --git a/source/module_ri/exx_abfs-construct_orbs.h b/source/module_ri/exx_abfs-construct_orbs.h index cd33b19d3d..28c0a21b67 100644 --- a/source/module_ri/exx_abfs-construct_orbs.h +++ b/source/module_ri/exx_abfs-construct_orbs.h @@ -5,7 +5,7 @@ #include #include "module_cell/unitcell.h" -#include "../module_basis/module_ao/ORB_atomic_lm.h" +#include "../source_basis/module_ao/ORB_atomic_lm.h" class LCAO_Orbitals; diff --git a/source/module_ri/exx_abfs-io.cpp b/source/module_ri/exx_abfs-io.cpp index ac20e5a5d4..e395f24514 100644 --- a/source/module_ri/exx_abfs-io.cpp +++ b/source/module_ri/exx_abfs-io.cpp @@ -6,7 +6,7 @@ #include "exx_abfs-jle.h" #include "exx_abfs-abfs_index.h" #include "../module_hamilt_pw/hamilt_pwdft/global.h" -#include "../module_basis/module_ao/ORB_read.h" +#include "../source_basis/module_ao/ORB_read.h" #include "../source_base/global_function.h" #include "../source_base/math_integral.h" // mohan add 2021-04-03 diff --git a/source/module_ri/exx_abfs-io.h b/source/module_ri/exx_abfs-io.h index e273f4b2b7..93ca67add6 100644 --- a/source/module_ri/exx_abfs-io.h +++ b/source/module_ri/exx_abfs-io.h @@ -5,7 +5,7 @@ #include #include -#include "../module_basis/module_ao/ORB_atomic_lm.h" +#include "../source_basis/module_ao/ORB_atomic_lm.h" #include "../source_base/matrix.h" #include "../source_base/element_basis_index.h" #include "module_cell/klist.h" diff --git a/source/module_ri/exx_abfs-jle.cpp b/source/module_ri/exx_abfs-jle.cpp index a04edff334..7ffdce6a34 100644 --- a/source/module_ri/exx_abfs-jle.cpp +++ b/source/module_ri/exx_abfs-jle.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "../module_hamilt_pw/hamilt_pwdft/global.h" -#include "../module_basis/module_ao/ORB_read.h" +#include "../source_basis/module_ao/ORB_read.h" #include "../source_base/global_function.h" #include "../source_base/mathzone.h" #include "../source_base/math_sphbes.h" // mohan add 2021-05-06 diff --git a/source/module_ri/exx_abfs-jle.h b/source/module_ri/exx_abfs-jle.h index d41078248e..7c6266b606 100644 --- a/source/module_ri/exx_abfs-jle.h +++ b/source/module_ri/exx_abfs-jle.h @@ -5,7 +5,7 @@ #include #include "module_cell/unitcell.h" -#include "../module_basis/module_ao/ORB_read.h" +#include "../source_basis/module_ao/ORB_read.h" class Exx_Abfs::Jle { diff --git a/source/module_ri/exx_abfs.h b/source/module_ri/exx_abfs.h index ec55c0de8c..dd0e3e578f 100644 --- a/source/module_ri/exx_abfs.h +++ b/source/module_ri/exx_abfs.h @@ -7,7 +7,7 @@ using std::vector; using std::map; #include -#include "../module_basis/module_ao/ORB_atomic_lm.h" +#include "../source_basis/module_ao/ORB_atomic_lm.h" #include "../source_base/element_basis_index.h" #include "../source_base/matrix.h" #include "../source_base/vector3.h" diff --git a/source/module_ri/exx_lip.hpp b/source/module_ri/exx_lip.hpp index 014320bf86..e0b278be7d 100644 --- a/source/module_ri/exx_lip.hpp +++ b/source/module_ri/exx_lip.hpp @@ -18,7 +18,7 @@ #include "source_base/parallel_global.h" #include "module_parameter/parameter.h" #include "module_elecstate/elecstate.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include "module_cell/module_symmetry/symmetry.h" #include "module_psi/psi_init.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" diff --git a/source/module_ri/exx_opt_orb.cpp b/source/module_ri/exx_opt_orb.cpp index 37cd742d7a..ab93019177 100644 --- a/source/module_ri/exx_opt_orb.cpp +++ b/source/module_ri/exx_opt_orb.cpp @@ -1,11 +1,11 @@ #include "exx_opt_orb.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" #include "exx_abfs.h" #include "exx_abfs-abfs_index.h" #include "exx_abfs-construct_orbs.h" #include "exx_abfs-jle.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include "module_ri/Matrix_Orbs11.h" #include "module_ri/Matrix_Orbs21.h" #include "module_ri/Matrix_Orbs22.h" diff --git a/source/module_ri/exx_opt_orb.h b/source/module_ri/exx_opt_orb.h index 4a785f2125..5a48b5256d 100644 --- a/source/module_ri/exx_opt_orb.h +++ b/source/module_ri/exx_opt_orb.h @@ -4,7 +4,7 @@ #include "../source_base/matrix.h" #include "../source_base/element_basis_index.h" #include "module_cell/klist.h" -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #include #include #include diff --git a/source/module_ri/module_exx_symmetry/symmetry_rotation.h b/source/module_ri/module_exx_symmetry/symmetry_rotation.h index c50342f12a..29f584738e 100644 --- a/source/module_ri/module_exx_symmetry/symmetry_rotation.h +++ b/source/module_ri/module_exx_symmetry/symmetry_rotation.h @@ -1,6 +1,6 @@ #pragma once #include "irreducible_sector.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" diff --git a/source/module_ri/module_exx_symmetry/test/CMakeLists.txt b/source/module_ri/module_exx_symmetry/test/CMakeLists.txt index 9d51fb65a8..c8803aefc7 100644 --- a/source/module_ri/module_exx_symmetry/test/CMakeLists.txt +++ b/source/module_ri/module_exx_symmetry/test/CMakeLists.txt @@ -5,6 +5,6 @@ AddTest( TARGET MODULE_RI_EXX_SYMMETRY_rotation LIBS base ${math_libs} device symmetry neighbor parameter SOURCES symmetry_rotation_test.cpp ../symmetry_rotation.cpp ../irreducible_sector.cpp ../irreducible_sector_bvk.cpp - ../../../module_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/parallel_orbitals.cpp ../../../module_io/output.cpp ) \ No newline at end of file diff --git a/source/module_ri/test_code/make_gaunt_table-unittest.h b/source/module_ri/test_code/make_gaunt_table-unittest.h index d2c8eca119..859d51efc7 100644 --- a/source/module_ri/test_code/make_gaunt_table-unittest.h +++ b/source/module_ri/test_code/make_gaunt_table-unittest.h @@ -6,7 +6,7 @@ #ifndef MAKE_GAUNT_TABLE_UNITTEST_H #define MAKE_GAUNT_TABLE_UNITTEST_H -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" static void cout_MGT ( const ORB_gaunt_table & MGT, const int Lmax ) { diff --git a/source/source_base/mathzone_add1.h b/source/source_base/mathzone_add1.h index 2af3576a69..b0f8234467 100644 --- a/source/source_base/mathzone_add1.h +++ b/source/source_base/mathzone_add1.h @@ -10,7 +10,7 @@ namespace ModuleBase /************************************************************************ LiaoChen add @ 2010/03/09 to add efficient functions in LCAO calculation ************************************************************************/ -// Only used in module_basis/module_ao +// Only used in source_basis/module_ao class Mathzone_Add1 { public: diff --git a/source/module_basis/module_ao/1_Documents/README b/source/source_basis/module_ao/1_Documents/README similarity index 100% rename from source/module_basis/module_ao/1_Documents/README rename to source/source_basis/module_ao/1_Documents/README diff --git a/source/module_basis/module_ao/1_Documents/doxygen/conf_orb b/source/source_basis/module_ao/1_Documents/doxygen/conf_orb similarity index 85% rename from source/module_basis/module_ao/1_Documents/doxygen/conf_orb rename to source/source_basis/module_ao/1_Documents/doxygen/conf_orb index f5efa6cfdf..d84985ee0d 100644 --- a/source/module_basis/module_ao/1_Documents/doxygen/conf_orb +++ b/source/source_basis/module_ao/1_Documents/doxygen/conf_orb @@ -1,4 +1,4 @@ -PROJECT_NAME = module_basis/module_ao +PROJECT_NAME = source_basis/module_ao INPUT = ../../.. PROJECT_BRIEF = "Compute the \"Two Center Integrals (TCI)\" of Numerical Atomic Orbitals (NAO)." OUTPUT_DIRECTORY = . diff --git a/source/module_basis/module_ao/1_Documents/sphinx/Makefile b/source/source_basis/module_ao/1_Documents/sphinx/Makefile similarity index 100% rename from source/module_basis/module_ao/1_Documents/sphinx/Makefile rename to source/source_basis/module_ao/1_Documents/sphinx/Makefile diff --git a/source/module_basis/module_ao/1_Documents/sphinx/make.bat b/source/source_basis/module_ao/1_Documents/sphinx/make.bat similarity index 100% rename from source/module_basis/module_ao/1_Documents/sphinx/make.bat rename to source/source_basis/module_ao/1_Documents/sphinx/make.bat diff --git a/source/module_basis/module_ao/1_Documents/sphinx/requirements.txt b/source/source_basis/module_ao/1_Documents/sphinx/requirements.txt similarity index 100% rename from source/module_basis/module_ao/1_Documents/sphinx/requirements.txt rename to source/source_basis/module_ao/1_Documents/sphinx/requirements.txt diff --git a/source/module_basis/module_ao/1_Documents/sphinx/source/conf.py b/source/source_basis/module_ao/1_Documents/sphinx/source/conf.py similarity index 94% rename from source/module_basis/module_ao/1_Documents/sphinx/source/conf.py rename to source/source_basis/module_ao/1_Documents/sphinx/source/conf.py index 3c3f5f9c0f..773db3990a 100644 --- a/source/module_basis/module_ao/1_Documents/sphinx/source/conf.py +++ b/source/source_basis/module_ao/1_Documents/sphinx/source/conf.py @@ -19,7 +19,7 @@ # -- Project information ----------------------------------------------------- -project = 'ABACUS-module_basis/module_ao' +project = 'ABACUS-source_basis/module_ao' copyright = '2021, x' author = 'mohan' @@ -58,8 +58,8 @@ # -- Options for breathe ------------------------------------------------- -breathe_projects = { "ABACUS-module_basis/module_ao": "../../doxygen/xml/" } -breathe_default_project = "ABACUS-module_basis/module_ao" +breathe_projects = { "ABACUS-source_basis/module_ao": "../../doxygen/xml/" } +breathe_default_project = "ABACUS-source_basis/module_ao" #-- Options for exhale------------------------------------- # Setup the exhale extension diff --git a/source/module_basis/module_ao/1_Documents/sphinx/source/index.rst b/source/source_basis/module_ao/1_Documents/sphinx/source/index.rst similarity index 88% rename from source/module_basis/module_ao/1_Documents/sphinx/source/index.rst rename to source/source_basis/module_ao/1_Documents/sphinx/source/index.rst index 33db48259c..ea63dfdd24 100644 --- a/source/module_basis/module_ao/1_Documents/sphinx/source/index.rst +++ b/source/source_basis/module_ao/1_Documents/sphinx/source/index.rst @@ -3,7 +3,7 @@ You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. -Welcome to ABACUS-module_basis/module_ao's documentation! +Welcome to ABACUS-source_basis/module_ao's documentation! ============================================== .. toctree:: diff --git a/source/module_basis/module_ao/CMakeLists.txt b/source/source_basis/module_ao/CMakeLists.txt similarity index 100% rename from source/module_basis/module_ao/CMakeLists.txt rename to source/source_basis/module_ao/CMakeLists.txt diff --git a/source/module_basis/module_ao/ORB_atomic.cpp b/source/source_basis/module_ao/ORB_atomic.cpp similarity index 100% rename from source/module_basis/module_ao/ORB_atomic.cpp rename to source/source_basis/module_ao/ORB_atomic.cpp diff --git a/source/module_basis/module_ao/ORB_atomic.h b/source/source_basis/module_ao/ORB_atomic.h similarity index 100% rename from source/module_basis/module_ao/ORB_atomic.h rename to source/source_basis/module_ao/ORB_atomic.h diff --git a/source/module_basis/module_ao/ORB_atomic_lm.cpp b/source/source_basis/module_ao/ORB_atomic_lm.cpp similarity index 100% rename from source/module_basis/module_ao/ORB_atomic_lm.cpp rename to source/source_basis/module_ao/ORB_atomic_lm.cpp diff --git a/source/module_basis/module_ao/ORB_atomic_lm.h b/source/source_basis/module_ao/ORB_atomic_lm.h similarity index 100% rename from source/module_basis/module_ao/ORB_atomic_lm.h rename to source/source_basis/module_ao/ORB_atomic_lm.h diff --git a/source/module_basis/module_ao/ORB_gaunt_table.cpp b/source/source_basis/module_ao/ORB_gaunt_table.cpp similarity index 100% rename from source/module_basis/module_ao/ORB_gaunt_table.cpp rename to source/source_basis/module_ao/ORB_gaunt_table.cpp diff --git a/source/module_basis/module_ao/ORB_gaunt_table.h b/source/source_basis/module_ao/ORB_gaunt_table.h similarity index 100% rename from source/module_basis/module_ao/ORB_gaunt_table.h rename to source/source_basis/module_ao/ORB_gaunt_table.h diff --git a/source/module_basis/module_ao/ORB_nonlocal.cpp b/source/source_basis/module_ao/ORB_nonlocal.cpp similarity index 100% rename from source/module_basis/module_ao/ORB_nonlocal.cpp rename to source/source_basis/module_ao/ORB_nonlocal.cpp diff --git a/source/module_basis/module_ao/ORB_nonlocal.h b/source/source_basis/module_ao/ORB_nonlocal.h similarity index 100% rename from source/module_basis/module_ao/ORB_nonlocal.h rename to source/source_basis/module_ao/ORB_nonlocal.h diff --git a/source/module_basis/module_ao/ORB_nonlocal_lm.cpp b/source/source_basis/module_ao/ORB_nonlocal_lm.cpp similarity index 100% rename from source/module_basis/module_ao/ORB_nonlocal_lm.cpp rename to source/source_basis/module_ao/ORB_nonlocal_lm.cpp diff --git a/source/module_basis/module_ao/ORB_nonlocal_lm.h b/source/source_basis/module_ao/ORB_nonlocal_lm.h similarity index 100% rename from source/module_basis/module_ao/ORB_nonlocal_lm.h rename to source/source_basis/module_ao/ORB_nonlocal_lm.h diff --git a/source/module_basis/module_ao/ORB_read.cpp b/source/source_basis/module_ao/ORB_read.cpp similarity index 100% rename from source/module_basis/module_ao/ORB_read.cpp rename to source/source_basis/module_ao/ORB_read.cpp diff --git a/source/module_basis/module_ao/ORB_read.h b/source/source_basis/module_ao/ORB_read.h similarity index 100% rename from source/module_basis/module_ao/ORB_read.h rename to source/source_basis/module_ao/ORB_read.h diff --git a/source/module_basis/module_ao/README b/source/source_basis/module_ao/README similarity index 100% rename from source/module_basis/module_ao/README rename to source/source_basis/module_ao/README diff --git a/source/module_basis/module_ao/parallel_orbitals.cpp b/source/source_basis/module_ao/parallel_orbitals.cpp similarity index 100% rename from source/module_basis/module_ao/parallel_orbitals.cpp rename to source/source_basis/module_ao/parallel_orbitals.cpp diff --git a/source/module_basis/module_ao/parallel_orbitals.h b/source/source_basis/module_ao/parallel_orbitals.h similarity index 100% rename from source/module_basis/module_ao/parallel_orbitals.h rename to source/source_basis/module_ao/parallel_orbitals.h diff --git a/source/module_basis/module_ao/test/1_snap_equal_test.cpp b/source/source_basis/module_ao/test/1_snap_equal_test.cpp similarity index 100% rename from source/module_basis/module_ao/test/1_snap_equal_test.cpp rename to source/source_basis/module_ao/test/1_snap_equal_test.cpp diff --git a/source/module_basis/module_ao/test/CMakeLists.txt b/source/source_basis/module_ao/test/CMakeLists.txt similarity index 100% rename from source/module_basis/module_ao/test/CMakeLists.txt rename to source/source_basis/module_ao/test/CMakeLists.txt diff --git a/source/module_basis/module_ao/test/GaAs/As_dojo.orb b/source/source_basis/module_ao/test/GaAs/As_dojo.orb similarity index 100% rename from source/module_basis/module_ao/test/GaAs/As_dojo.orb rename to source/source_basis/module_ao/test/GaAs/As_dojo.orb diff --git a/source/module_basis/module_ao/test/GaAs/Ga_dojo.orb b/source/source_basis/module_ao/test/GaAs/Ga_dojo.orb similarity index 100% rename from source/module_basis/module_ao/test/GaAs/Ga_dojo.orb rename to source/source_basis/module_ao/test/GaAs/Ga_dojo.orb diff --git a/source/module_basis/module_ao/test/GaAs/README b/source/source_basis/module_ao/test/GaAs/README similarity index 100% rename from source/module_basis/module_ao/test/GaAs/README rename to source/source_basis/module_ao/test/GaAs/README diff --git a/source/module_basis/module_ao/test/GaAs/STRU b/source/source_basis/module_ao/test/GaAs/STRU similarity index 100% rename from source/module_basis/module_ao/test/GaAs/STRU rename to source/source_basis/module_ao/test/GaAs/STRU diff --git a/source/module_basis/module_ao/test/ORB_atomic_lm_test.cpp b/source/source_basis/module_ao/test/ORB_atomic_lm_test.cpp similarity index 99% rename from source/module_basis/module_ao/test/ORB_atomic_lm_test.cpp rename to source/source_basis/module_ao/test/ORB_atomic_lm_test.cpp index 80f1fafc9b..ed564b4ee0 100644 --- a/source/module_basis/module_ao/test/ORB_atomic_lm_test.cpp +++ b/source/source_basis/module_ao/test/ORB_atomic_lm_test.cpp @@ -14,7 +14,7 @@ #endif #define private public -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" #undef private /*********************************************************** @@ -93,7 +93,7 @@ class NumericalOrbitalLmTest : public ::testing::Test size_t NumericalOrbitalLmTest::calc_nk(double const& ecutwfc, double const& dk) { // current formula for calculating nk from ecutwfc & dk - // see module_basis/module_ao/ORB_read.cpp, function "Read_Orbitals" + // see source_basis/module_ao/ORB_read.cpp, function "Read_Orbitals" size_t nk = 0; diff --git a/source/module_basis/module_ao/test/ORB_nonlocal_lm_test.cpp b/source/source_basis/module_ao/test/ORB_nonlocal_lm_test.cpp similarity index 99% rename from source/module_basis/module_ao/test/ORB_nonlocal_lm_test.cpp rename to source/source_basis/module_ao/test/ORB_nonlocal_lm_test.cpp index 52f2249266..947bdb69b3 100644 --- a/source/module_basis/module_ao/test/ORB_nonlocal_lm_test.cpp +++ b/source/source_basis/module_ao/test/ORB_nonlocal_lm_test.cpp @@ -9,7 +9,7 @@ #include #define private public -#include "module_basis/module_ao/ORB_nonlocal_lm.h" +#include "source_basis/module_ao/ORB_nonlocal_lm.h" #undef private @@ -337,7 +337,7 @@ double NumericalNonlocalLmTest::err_r2k2r(Numerical_Nonlocal_Lm& nnl_tmp) { size_t NumericalNonlocalLmTest::calc_nk(double const& ecutwfc, double const& dk) { // current formula for nk - // see module_basis/module_ao/ORB_read.cpp, function "Read_Orbitals" + // see source_basis/module_ao/ORB_read.cpp, function "Read_Orbitals" size_t nk = 0; diff --git a/source/module_basis/module_ao/test/ORB_nonlocal_test.cpp b/source/source_basis/module_ao/test/ORB_nonlocal_test.cpp similarity index 97% rename from source/module_basis/module_ao/test/ORB_nonlocal_test.cpp rename to source/source_basis/module_ao/test/ORB_nonlocal_test.cpp index b02b284319..eda7689930 100644 --- a/source/module_basis/module_ao/test/ORB_nonlocal_test.cpp +++ b/source/source_basis/module_ao/test/ORB_nonlocal_test.cpp @@ -2,7 +2,7 @@ #include "source_base/global_variable.h" #define private public -#include "module_basis/module_ao/ORB_nonlocal.h" +#include "source_basis/module_ao/ORB_nonlocal.h" #undef private #ifdef __MPI diff --git a/source/module_basis/module_ao/test/ORB_read_test.cpp b/source/source_basis/module_ao/test/ORB_read_test.cpp similarity index 98% rename from source/module_basis/module_ao/test/ORB_read_test.cpp rename to source/source_basis/module_ao/test/ORB_read_test.cpp index 088448f0f1..dcba00f313 100644 --- a/source/module_basis/module_ao/test/ORB_read_test.cpp +++ b/source/source_basis/module_ao/test/ORB_read_test.cpp @@ -1,11 +1,11 @@ #include #include "gtest/gtest.h" #include "source_base/global_variable.h" -#include "module_basis/module_ao/ORB_atomic.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_atomic.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" #define private public -#include "module_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/ORB_read.h" #undef private #ifdef __MPI diff --git a/source/module_basis/module_ao/test/ORB_unittest.cpp b/source/source_basis/module_ao/test/ORB_unittest.cpp similarity index 100% rename from source/module_basis/module_ao/test/ORB_unittest.cpp rename to source/source_basis/module_ao/test/ORB_unittest.cpp diff --git a/source/module_basis/module_ao/test/ORB_unittest.h b/source/source_basis/module_ao/test/ORB_unittest.h similarity index 97% rename from source/module_basis/module_ao/test/ORB_unittest.h rename to source/source_basis/module_ao/test/ORB_unittest.h index 9288339281..b6fbf2b6ae 100644 --- a/source/module_basis/module_ao/test/ORB_unittest.h +++ b/source/source_basis/module_ao/test/ORB_unittest.h @@ -2,7 +2,7 @@ #define _ORBUNITTEST_ #include "source_base/global_function.h" -#include "module_basis/module_ao/ORB_control.h" +#include "source_basis/module_ao/ORB_control.h" #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" #include "gtest/gtest.h" diff --git a/source/module_basis/module_ao/test/README b/source/source_basis/module_ao/test/README similarity index 100% rename from source/module_basis/module_ao/test/README rename to source/source_basis/module_ao/test/README diff --git a/source/module_basis/module_ao/test/lcao_H2O/H_ONCV_PBE-1.0.upf b/source/source_basis/module_ao/test/lcao_H2O/H_ONCV_PBE-1.0.upf similarity index 100% rename from source/module_basis/module_ao/test/lcao_H2O/H_ONCV_PBE-1.0.upf rename to source/source_basis/module_ao/test/lcao_H2O/H_ONCV_PBE-1.0.upf diff --git a/source/module_basis/module_ao/test/lcao_H2O/H_gga_8au_60Ry_2s1p.orb b/source/source_basis/module_ao/test/lcao_H2O/H_gga_8au_60Ry_2s1p.orb similarity index 100% rename from source/module_basis/module_ao/test/lcao_H2O/H_gga_8au_60Ry_2s1p.orb rename to source/source_basis/module_ao/test/lcao_H2O/H_gga_8au_60Ry_2s1p.orb diff --git a/source/module_basis/module_ao/test/lcao_H2O/O_ONCV_PBE-1.0.upf b/source/source_basis/module_ao/test/lcao_H2O/O_ONCV_PBE-1.0.upf similarity index 100% rename from source/module_basis/module_ao/test/lcao_H2O/O_ONCV_PBE-1.0.upf rename to source/source_basis/module_ao/test/lcao_H2O/O_ONCV_PBE-1.0.upf diff --git a/source/module_basis/module_ao/test/lcao_H2O/O_gga_7au_60Ry_2s2p1d.orb b/source/source_basis/module_ao/test/lcao_H2O/O_gga_7au_60Ry_2s2p1d.orb similarity index 100% rename from source/module_basis/module_ao/test/lcao_H2O/O_gga_7au_60Ry_2s2p1d.orb rename to source/source_basis/module_ao/test/lcao_H2O/O_gga_7au_60Ry_2s2p1d.orb diff --git a/source/module_basis/module_ao/test/lcao_H2O/README b/source/source_basis/module_ao/test/lcao_H2O/README similarity index 100% rename from source/module_basis/module_ao/test/lcao_H2O/README rename to source/source_basis/module_ao/test/lcao_H2O/README diff --git a/source/module_basis/module_ao/test/lcao_H2O/STRU b/source/source_basis/module_ao/test/lcao_H2O/STRU similarity index 100% rename from source/module_basis/module_ao/test/lcao_H2O/STRU rename to source/source_basis/module_ao/test/lcao_H2O/STRU diff --git a/source/module_basis/module_ao/test/lcao_H2O/jle.orb b/source/source_basis/module_ao/test/lcao_H2O/jle.orb similarity index 100% rename from source/module_basis/module_ao/test/lcao_H2O/jle.orb rename to source/source_basis/module_ao/test/lcao_H2O/jle.orb diff --git a/source/module_basis/module_ao/test/lcao_H2O/model.ptg b/source/source_basis/module_ao/test/lcao_H2O/model.ptg similarity index 100% rename from source/module_basis/module_ao/test/lcao_H2O/model.ptg rename to source/source_basis/module_ao/test/lcao_H2O/model.ptg diff --git a/source/module_basis/module_ao/test/orb_obj/README b/source/source_basis/module_ao/test/orb_obj/README similarity index 100% rename from source/module_basis/module_ao/test/orb_obj/README rename to source/source_basis/module_ao/test/orb_obj/README diff --git a/source/module_basis/module_ao/test/parallel_orbitals_test.cpp b/source/source_basis/module_ao/test/parallel_orbitals_test.cpp similarity index 100% rename from source/module_basis/module_ao/test/parallel_orbitals_test.cpp rename to source/source_basis/module_ao/test/parallel_orbitals_test.cpp diff --git a/source/module_basis/module_ao/test/parallel_orbitals_test.sh b/source/source_basis/module_ao/test/parallel_orbitals_test.sh similarity index 100% rename from source/module_basis/module_ao/test/parallel_orbitals_test.sh rename to source/source_basis/module_ao/test/parallel_orbitals_test.sh diff --git a/source/module_basis/module_nao/CMakeLists.txt b/source/source_basis/module_nao/CMakeLists.txt similarity index 100% rename from source/module_basis/module_nao/CMakeLists.txt rename to source/source_basis/module_nao/CMakeLists.txt diff --git a/source/module_basis/module_nao/atomic_radials.cpp b/source/source_basis/module_nao/atomic_radials.cpp similarity index 99% rename from source/module_basis/module_nao/atomic_radials.cpp rename to source/source_basis/module_nao/atomic_radials.cpp index a27266202b..7cb4db33f1 100644 --- a/source/module_basis/module_nao/atomic_radials.cpp +++ b/source/source_basis/module_nao/atomic_radials.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/atomic_radials.h" +#include "source_basis/module_nao/atomic_radials.h" #include "source_base/math_integral.h" #include "source_base/parallel_common.h" diff --git a/source/module_basis/module_nao/atomic_radials.h b/source/source_basis/module_nao/atomic_radials.h similarity index 97% rename from source/module_basis/module_nao/atomic_radials.h rename to source/source_basis/module_nao/atomic_radials.h index 51b17e02cc..d4cdb1b39e 100644 --- a/source/module_basis/module_nao/atomic_radials.h +++ b/source/source_basis/module_nao/atomic_radials.h @@ -1,7 +1,7 @@ #ifndef ATOMIC_RADIALS_H_ #define ATOMIC_RADIALS_H_ -#include "module_basis/module_nao/radial_set.h" +#include "source_basis/module_nao/radial_set.h" //! The radial part of numerical atomic orbitals of a single element /*! diff --git a/source/module_basis/module_nao/beta_radials.cpp b/source/source_basis/module_nao/beta_radials.cpp similarity index 99% rename from source/module_basis/module_nao/beta_radials.cpp rename to source/source_basis/module_nao/beta_radials.cpp index f220ed95b8..5bef8dbe3e 100644 --- a/source/module_basis/module_nao/beta_radials.cpp +++ b/source/source_basis/module_nao/beta_radials.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/beta_radials.h" +#include "source_basis/module_nao/beta_radials.h" #include "module_parameter/parameter.h" #include "source_base/global_variable.h" diff --git a/source/module_basis/module_nao/beta_radials.h b/source/source_basis/module_nao/beta_radials.h similarity index 98% rename from source/module_basis/module_nao/beta_radials.h rename to source/source_basis/module_nao/beta_radials.h index 97190ce336..449cca755c 100644 --- a/source/module_basis/module_nao/beta_radials.h +++ b/source/source_basis/module_nao/beta_radials.h @@ -1,7 +1,7 @@ #ifndef BETA_RADIALS_H_ #define BETA_RADIALS_H_ -#include "module_basis/module_nao/radial_set.h" +#include "source_basis/module_nao/radial_set.h" //! The radial part of beta functions of a single element /*! diff --git a/source/module_basis/module_nao/hydrogen_radials.cpp b/source/source_basis/module_nao/hydrogen_radials.cpp similarity index 99% rename from source/module_basis/module_nao/hydrogen_radials.cpp rename to source/source_basis/module_nao/hydrogen_radials.cpp index a342f877ba..e1faca26aa 100644 --- a/source/module_basis/module_nao/hydrogen_radials.cpp +++ b/source/source_basis/module_nao/hydrogen_radials.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/hydrogen_radials.h" +#include "source_basis/module_nao/hydrogen_radials.h" #include "source_base/global_variable.h" #include "source_base/math_integral.h" #include "source_base/atom_in.h" // for calculating slater screening constant diff --git a/source/module_basis/module_nao/hydrogen_radials.h b/source/source_basis/module_nao/hydrogen_radials.h similarity index 99% rename from source/module_basis/module_nao/hydrogen_radials.h rename to source/source_basis/module_nao/hydrogen_radials.h index 0013cc46f4..b9f87c27e1 100644 --- a/source/module_basis/module_nao/hydrogen_radials.h +++ b/source/source_basis/module_nao/hydrogen_radials.h @@ -1,7 +1,7 @@ #ifndef HYDROGEN_RADIALS_H_ #define HYDROGEN_RADIALS_H_ -#include "module_basis/module_nao/radial_set.h" +#include "source_basis/module_nao/radial_set.h" #include "source_base/assoc_laguerre.h" // include pair container #include diff --git a/source/module_basis/module_nao/numerical_radial.cpp b/source/source_basis/module_nao/numerical_radial.cpp similarity index 99% rename from source/module_basis/module_nao/numerical_radial.cpp rename to source/source_basis/module_nao/numerical_radial.cpp index 6ce5b4270f..591801540d 100644 --- a/source/module_basis/module_nao/numerical_radial.cpp +++ b/source/source_basis/module_nao/numerical_radial.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/numerical_radial.h" +#include "source_basis/module_nao/numerical_radial.h" #include #include diff --git a/source/module_basis/module_nao/numerical_radial.h b/source/source_basis/module_nao/numerical_radial.h similarity index 99% rename from source/module_basis/module_nao/numerical_radial.h rename to source/source_basis/module_nao/numerical_radial.h index 18e9f2a00a..f89a604ab6 100644 --- a/source/module_basis/module_nao/numerical_radial.h +++ b/source/source_basis/module_nao/numerical_radial.h @@ -6,7 +6,7 @@ #include #include "source_base/spherical_bessel_transformer.h" -#include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" /** * @brief A class that represents a numerical radial function. diff --git a/source/module_basis/module_nao/pswfc_radials.cpp b/source/source_basis/module_nao/pswfc_radials.cpp similarity index 99% rename from source/module_basis/module_nao/pswfc_radials.cpp rename to source/source_basis/module_nao/pswfc_radials.cpp index d8cef912eb..98d186c407 100644 --- a/source/module_basis/module_nao/pswfc_radials.cpp +++ b/source/source_basis/module_nao/pswfc_radials.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/pswfc_radials.h" +#include "source_basis/module_nao/pswfc_radials.h" #include "source_base/math_integral.h" #include "source_base/tool_quit.h" diff --git a/source/module_basis/module_nao/pswfc_radials.h b/source/source_basis/module_nao/pswfc_radials.h similarity index 98% rename from source/module_basis/module_nao/pswfc_radials.h rename to source/source_basis/module_nao/pswfc_radials.h index 73ef6560e6..384c73bdff 100644 --- a/source/module_basis/module_nao/pswfc_radials.h +++ b/source/source_basis/module_nao/pswfc_radials.h @@ -1,7 +1,7 @@ #ifndef PSWFC_RADIALS_H_ #define PSWFC_RADIALS_H_ -#include "module_basis/module_nao/radial_set.h" +#include "source_basis/module_nao/radial_set.h" #include #include diff --git a/source/module_basis/module_nao/radial_collection.cpp b/source/source_basis/module_nao/radial_collection.cpp similarity index 97% rename from source/module_basis/module_nao/radial_collection.cpp rename to source/source_basis/module_nao/radial_collection.cpp index 0ab1f027cb..e0b9cfad05 100644 --- a/source/module_basis/module_nao/radial_collection.cpp +++ b/source/source_basis/module_nao/radial_collection.cpp @@ -1,16 +1,16 @@ -#include "module_basis/module_nao/radial_collection.h" +#include "source_basis/module_nao/radial_collection.h" #include #include "source_base/spherical_bessel_transformer.h" -#include "module_basis/module_nao/atomic_radials.h" -#include "module_basis/module_nao/beta_radials.h" -#include "module_basis/module_nao/sphbes_radials.h" +#include "source_basis/module_nao/atomic_radials.h" +#include "source_basis/module_nao/beta_radials.h" +#include "source_basis/module_nao/sphbes_radials.h" #include "source_base/parallel_common.h" #include "source_base/tool_quit.h" #include "source_base/global_variable.h" -#include "module_basis/module_nao/hydrogen_radials.h" -#include "module_basis/module_nao/pswfc_radials.h" +#include "source_basis/module_nao/hydrogen_radials.h" +#include "source_basis/module_nao/pswfc_radials.h" RadialCollection::RadialCollection(const RadialCollection& other) : ntype_(other.ntype_), diff --git a/source/module_basis/module_nao/radial_collection.h b/source/source_basis/module_nao/radial_collection.h similarity index 99% rename from source/module_basis/module_nao/radial_collection.h rename to source/source_basis/module_nao/radial_collection.h index c92ecb400a..6e22bfdd9d 100644 --- a/source/module_basis/module_nao/radial_collection.h +++ b/source/source_basis/module_nao/radial_collection.h @@ -5,7 +5,7 @@ #include #include -#include "module_basis/module_nao/radial_set.h" +#include "source_basis/module_nao/radial_set.h" /** * @brief A class that holds all numerical radial functions of the same kind. diff --git a/source/module_basis/module_nao/radial_set.cpp b/source/source_basis/module_nao/radial_set.cpp similarity index 99% rename from source/module_basis/module_nao/radial_set.cpp rename to source/source_basis/module_nao/radial_set.cpp index 44fe185ad7..9c83590926 100644 --- a/source/module_basis/module_nao/radial_set.cpp +++ b/source/source_basis/module_nao/radial_set.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/radial_set.h" +#include "source_basis/module_nao/radial_set.h" #include #include diff --git a/source/module_basis/module_nao/radial_set.h b/source/source_basis/module_nao/radial_set.h similarity index 98% rename from source/module_basis/module_nao/radial_set.h rename to source/source_basis/module_nao/radial_set.h index 8da82673a5..369495fc28 100644 --- a/source/module_basis/module_nao/radial_set.h +++ b/source/source_basis/module_nao/radial_set.h @@ -7,9 +7,9 @@ #include #include "source_base/spherical_bessel_transformer.h" -#include "module_basis/module_nao/numerical_radial.h" -#include "module_basis/module_ao/ORB_nonlocal.h" -#include "module_basis/module_ao/ORB_atomic.h" +#include "source_basis/module_nao/numerical_radial.h" +#include "source_basis/module_ao/ORB_nonlocal.h" +#include "source_basis/module_ao/ORB_atomic.h" /** * @brief An abstract class representing the set of all numerical radial diff --git a/source/module_basis/module_nao/real_gaunt_table.cpp b/source/source_basis/module_nao/real_gaunt_table.cpp similarity index 99% rename from source/module_basis/module_nao/real_gaunt_table.cpp rename to source/source_basis/module_nao/real_gaunt_table.cpp index 33ef67133c..e6b94cb76e 100644 --- a/source/module_basis/module_nao/real_gaunt_table.cpp +++ b/source/source_basis/module_nao/real_gaunt_table.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/real_gaunt_table.h" +#include "source_basis/module_nao/real_gaunt_table.h" #include #include diff --git a/source/module_basis/module_nao/real_gaunt_table.h b/source/source_basis/module_nao/real_gaunt_table.h similarity index 100% rename from source/module_basis/module_nao/real_gaunt_table.h rename to source/source_basis/module_nao/real_gaunt_table.h diff --git a/source/module_basis/module_nao/sphbes_radials.cpp b/source/source_basis/module_nao/sphbes_radials.cpp similarity index 99% rename from source/module_basis/module_nao/sphbes_radials.cpp rename to source/source_basis/module_nao/sphbes_radials.cpp index f71fb064c6..d9378e4e89 100644 --- a/source/module_basis/module_nao/sphbes_radials.cpp +++ b/source/source_basis/module_nao/sphbes_radials.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/sphbes_radials.h" +#include "source_basis/module_nao/sphbes_radials.h" #include "source_base/math_sphbes.h" #include "source_base/parallel_common.h" diff --git a/source/module_basis/module_nao/sphbes_radials.h b/source/source_basis/module_nao/sphbes_radials.h similarity index 98% rename from source/module_basis/module_nao/sphbes_radials.h rename to source/source_basis/module_nao/sphbes_radials.h index b05a2896ac..9d89e478f4 100644 --- a/source/module_basis/module_nao/sphbes_radials.h +++ b/source/source_basis/module_nao/sphbes_radials.h @@ -5,7 +5,7 @@ #include #include -#include "module_basis/module_nao/radial_set.h" +#include "source_basis/module_nao/radial_set.h" /** * @brief Numerical radials from spherical Bessel coefficients. diff --git a/source/module_basis/module_nao/test/CMakeLists.txt b/source/source_basis/module_nao/test/CMakeLists.txt similarity index 100% rename from source/module_basis/module_nao/test/CMakeLists.txt rename to source/source_basis/module_nao/test/CMakeLists.txt diff --git a/source/module_basis/module_nao/test/I_sphbes_coeff.txt b/source/source_basis/module_nao/test/I_sphbes_coeff.txt similarity index 100% rename from source/module_basis/module_nao/test/I_sphbes_coeff.txt rename to source/source_basis/module_nao/test/I_sphbes_coeff.txt diff --git a/source/module_basis/module_nao/test/atomic_radials_test.cpp b/source/source_basis/module_nao/test/atomic_radials_test.cpp similarity index 99% rename from source/module_basis/module_nao/test/atomic_radials_test.cpp rename to source/source_basis/module_nao/test/atomic_radials_test.cpp index 1dca3c668d..6632ddcb46 100644 --- a/source/module_basis/module_nao/test/atomic_radials_test.cpp +++ b/source/source_basis/module_nao/test/atomic_radials_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/atomic_radials.h" +#include "source_basis/module_nao/atomic_radials.h" #include "gtest/gtest.h" #include "source_base/spherical_bessel_transformer.h" @@ -9,7 +9,7 @@ #include "source_base/constants.h" #include "source_base/global_variable.h" -#include "module_basis/module_ao/ORB_atomic.h" +#include "source_basis/module_ao/ORB_atomic.h" using ModuleBase::SphericalBesselTransformer; diff --git a/source/module_basis/module_nao/test/beta_radials_test.cpp b/source/source_basis/module_nao/test/beta_radials_test.cpp similarity index 99% rename from source/module_basis/module_nao/test/beta_radials_test.cpp rename to source/source_basis/module_nao/test/beta_radials_test.cpp index d18024db09..1603964198 100644 --- a/source/module_basis/module_nao/test/beta_radials_test.cpp +++ b/source/source_basis/module_nao/test/beta_radials_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/beta_radials.h" +#include "source_basis/module_nao/beta_radials.h" #include "gtest/gtest.h" diff --git a/source/module_basis/module_nao/test/gaunt.txt b/source/source_basis/module_nao/test/gaunt.txt similarity index 100% rename from source/module_basis/module_nao/test/gaunt.txt rename to source/source_basis/module_nao/test/gaunt.txt diff --git a/source/module_basis/module_nao/test/hydrogen_radials_test.cpp b/source/source_basis/module_nao/test/hydrogen_radials_test.cpp similarity index 99% rename from source/module_basis/module_nao/test/hydrogen_radials_test.cpp rename to source/source_basis/module_nao/test/hydrogen_radials_test.cpp index d472c70a43..cff318f97e 100644 --- a/source/module_basis/module_nao/test/hydrogen_radials_test.cpp +++ b/source/source_basis/module_nao/test/hydrogen_radials_test.cpp @@ -1,6 +1,6 @@ #include #include -#include "module_basis/module_nao/hydrogen_radials.h" +#include "source_basis/module_nao/hydrogen_radials.h" #include "source_base/math_integral.h" #ifdef __MPI diff --git a/source/module_basis/module_nao/test/numerical_radial_test.cpp b/source/source_basis/module_nao/test/numerical_radial_test.cpp similarity index 99% rename from source/module_basis/module_nao/test/numerical_radial_test.cpp rename to source/source_basis/module_nao/test/numerical_radial_test.cpp index af6236a6c8..4f138bc8a1 100644 --- a/source/module_basis/module_nao/test/numerical_radial_test.cpp +++ b/source/source_basis/module_nao/test/numerical_radial_test.cpp @@ -10,7 +10,7 @@ #endif #include "source_base/constants.h" -#include "module_basis/module_nao/numerical_radial.h" +#include "source_basis/module_nao/numerical_radial.h" using ModuleBase::PI; using ModuleBase::SphericalBesselTransformer; diff --git a/source/module_basis/module_nao/test/projgen_test.cpp b/source/source_basis/module_nao/test/projgen_test.cpp similarity index 100% rename from source/module_basis/module_nao/test/projgen_test.cpp rename to source/source_basis/module_nao/test/projgen_test.cpp diff --git a/source/module_basis/module_nao/test/pswfc_radials_test.cpp b/source/source_basis/module_nao/test/pswfc_radials_test.cpp similarity index 99% rename from source/module_basis/module_nao/test/pswfc_radials_test.cpp rename to source/source_basis/module_nao/test/pswfc_radials_test.cpp index a946f2850d..3d3aafd60a 100644 --- a/source/module_basis/module_nao/test/pswfc_radials_test.cpp +++ b/source/source_basis/module_nao/test/pswfc_radials_test.cpp @@ -1,5 +1,5 @@ #include -#include "module_basis/module_nao/pswfc_radials.h" +#include "source_basis/module_nao/pswfc_radials.h" #include #ifdef __MPI diff --git a/source/module_basis/module_nao/test/radial_collection_test.cpp b/source/source_basis/module_nao/test/radial_collection_test.cpp similarity index 99% rename from source/module_basis/module_nao/test/radial_collection_test.cpp rename to source/source_basis/module_nao/test/radial_collection_test.cpp index cdead42048..dcb0b49a30 100644 --- a/source/module_basis/module_nao/test/radial_collection_test.cpp +++ b/source/source_basis/module_nao/test/radial_collection_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/radial_collection.h" +#include "source_basis/module_nao/radial_collection.h" #include "gtest/gtest.h" #include "source_base/spherical_bessel_transformer.h" diff --git a/source/module_basis/module_nao/test/real_gaunt_table_test.cpp b/source/source_basis/module_nao/test/real_gaunt_table_test.cpp similarity index 98% rename from source/module_basis/module_nao/test/real_gaunt_table_test.cpp rename to source/source_basis/module_nao/test/real_gaunt_table_test.cpp index eb373620ef..948987b7ba 100644 --- a/source/module_basis/module_nao/test/real_gaunt_table_test.cpp +++ b/source/source_basis/module_nao/test/real_gaunt_table_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/real_gaunt_table.h" +#include "source_basis/module_nao/real_gaunt_table.h" #include "gtest/gtest.h" #include @@ -12,7 +12,7 @@ using iclock = std::chrono::high_resolution_clock; #include "source_base/constants.h" -#include "module_basis/module_ao/ORB_gaunt_table.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" /*********************************************************** * Unit test of class "RealGauntTable" @@ -181,7 +181,7 @@ TEST_F(RealGauntTableTest, Check3) int len=len_gaunt; - std::ifstream infile("../../../../../source/module_basis/module_nao/test/gaunt.txt"); + std::ifstream infile("../../../../../source/source_basis/module_nao/test/gaunt.txt"); if (!infile) { EXPECT_NEAR(0,1,tol); } diff --git a/source/module_basis/module_nao/test/sphbes_radials_test.cpp b/source/source_basis/module_nao/test/sphbes_radials_test.cpp similarity index 97% rename from source/module_basis/module_nao/test/sphbes_radials_test.cpp rename to source/source_basis/module_nao/test/sphbes_radials_test.cpp index 9f550bde5e..bfe234c234 100644 --- a/source/module_basis/module_nao/test/sphbes_radials_test.cpp +++ b/source/source_basis/module_nao/test/sphbes_radials_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/sphbes_radials.h" +#include "source_basis/module_nao/sphbes_radials.h" #include "gtest/gtest.h" @@ -37,7 +37,7 @@ class SphbesRadialsTest : public ::testing::Test SphbesRadials I_radials; /// Spherical Bessel coefficient file - std::string file = "../../../../../source/module_basis/module_nao/test/I_sphbes_coeff.txt"; + std::string file = "../../../../../source/source_basis/module_nao/test/I_sphbes_coeff.txt"; /// numerical tolerance for grid & values double tol = 1e-12; diff --git a/source/module_basis/module_nao/test/two_center_bundle_test.cpp b/source/source_basis/module_nao/test/two_center_bundle_test.cpp similarity index 97% rename from source/module_basis/module_nao/test/two_center_bundle_test.cpp rename to source/source_basis/module_nao/test/two_center_bundle_test.cpp index 9d05b01f87..af60369902 100644 --- a/source/module_basis/module_nao/test/two_center_bundle_test.cpp +++ b/source/source_basis/module_nao/test/two_center_bundle_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "gtest/gtest.h" #include "source_base/ylm.h" diff --git a/source/module_basis/module_nao/test/two_center_integrator_test.cpp b/source/source_basis/module_nao/test/two_center_integrator_test.cpp similarity index 99% rename from source/module_basis/module_nao/test/two_center_integrator_test.cpp rename to source/source_basis/module_nao/test/two_center_integrator_test.cpp index b0f8a8bf1c..cc63505f94 100644 --- a/source/module_basis/module_nao/test/two_center_integrator_test.cpp +++ b/source/source_basis/module_nao/test/two_center_integrator_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "source_base/constants.h" #include "source_base/math_sphbes.h" diff --git a/source/module_basis/module_nao/test/two_center_table_test.cpp b/source/source_basis/module_nao/test/two_center_table_test.cpp similarity index 99% rename from source/module_basis/module_nao/test/two_center_table_test.cpp rename to source/source_basis/module_nao/test/two_center_table_test.cpp index 1fc2afa005..9b2fba7875 100644 --- a/source/module_basis/module_nao/test/two_center_table_test.cpp +++ b/source/source_basis/module_nao/test/two_center_table_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/two_center_table.h" +#include "source_basis/module_nao/two_center_table.h" #include "source_base/constants.h" #include "source_base/math_integral.h" diff --git a/source/module_basis/module_nao/two_center_bundle.cpp b/source/source_basis/module_nao/two_center_bundle.cpp similarity index 98% rename from source/module_basis/module_nao/two_center_bundle.cpp rename to source/source_basis/module_nao/two_center_bundle.cpp index 081b0a7249..4acaeb6e2d 100644 --- a/source/module_basis/module_nao/two_center_bundle.cpp +++ b/source/source_basis/module_nao/two_center_bundle.cpp @@ -1,10 +1,10 @@ -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "source_base/global_variable.h" #include "source_base/memory.h" #include "source_base/parallel_common.h" #include "source_base/ylm.h" -#include "module_basis/module_nao/real_gaunt_table.h" +#include "source_basis/module_nao/real_gaunt_table.h" #include "module_parameter/parameter.h" #include diff --git a/source/module_basis/module_nao/two_center_bundle.h b/source/source_basis/module_nao/two_center_bundle.h similarity index 94% rename from source/module_basis/module_nao/two_center_bundle.h rename to source/source_basis/module_nao/two_center_bundle.h index 07ce56ee99..7aa6676483 100644 --- a/source/module_basis/module_nao/two_center_bundle.h +++ b/source/source_basis/module_nao/two_center_bundle.h @@ -1,8 +1,8 @@ #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_BASIS_MODULE_NAO_TWO_CENTER_BUNDLE_H #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_BASIS_MODULE_NAO_TWO_CENTER_BUNDLE_H -#include "module_basis/module_ao/ORB_read.h" -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_ao/ORB_read.h" +#include "source_basis/module_nao/two_center_integrator.h" #include #include diff --git a/source/module_basis/module_nao/two_center_integrator.cpp b/source/source_basis/module_nao/two_center_integrator.cpp similarity index 98% rename from source/module_basis/module_nao/two_center_integrator.cpp rename to source/source_basis/module_nao/two_center_integrator.cpp index a7bfb13e26..ebc7f71141 100644 --- a/source/module_basis/module_nao/two_center_integrator.cpp +++ b/source/source_basis/module_nao/two_center_integrator.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/two_center_integrator.h" +#include "source_basis/module_nao/two_center_integrator.h" #include "source_base/vector3.h" #include "source_base/ylm.h" diff --git a/source/module_basis/module_nao/two_center_integrator.h b/source/source_basis/module_nao/two_center_integrator.h similarity index 97% rename from source/module_basis/module_nao/two_center_integrator.h rename to source/source_basis/module_nao/two_center_integrator.h index 165960c233..52b0f63dff 100644 --- a/source/module_basis/module_nao/two_center_integrator.h +++ b/source/source_basis/module_nao/two_center_integrator.h @@ -1,9 +1,9 @@ #ifndef TWO_CENTER_INTEGRATOR_H_ #define TWO_CENTER_INTEGRATOR_H_ -#include "module_basis/module_nao/two_center_table.h" -#include "module_basis/module_nao/real_gaunt_table.h" -#include "module_basis/module_nao/radial_collection.h" +#include "source_basis/module_nao/two_center_table.h" +#include "source_basis/module_nao/real_gaunt_table.h" +#include "source_basis/module_nao/radial_collection.h" #include "source_base/vector3.h" /*! diff --git a/source/module_basis/module_nao/two_center_table.cpp b/source/source_basis/module_nao/two_center_table.cpp similarity index 99% rename from source/module_basis/module_nao/two_center_table.cpp rename to source/source_basis/module_nao/two_center_table.cpp index a2b5db84c0..433c3fc7e2 100644 --- a/source/module_basis/module_nao/two_center_table.cpp +++ b/source/source_basis/module_nao/two_center_table.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_nao/two_center_table.h" +#include "source_basis/module_nao/two_center_table.h" #include "source_base/constants.h" #include "source_base/cubic_spline.h" diff --git a/source/module_basis/module_nao/two_center_table.h b/source/source_basis/module_nao/two_center_table.h similarity index 99% rename from source/module_basis/module_nao/two_center_table.h rename to source/source_basis/module_nao/two_center_table.h index 291fda87d3..c130af9929 100644 --- a/source/module_basis/module_nao/two_center_table.h +++ b/source/source_basis/module_nao/two_center_table.h @@ -3,7 +3,7 @@ #include #include "source_base/spherical_bessel_transformer.h" -#include "module_basis/module_nao/radial_collection.h" +#include "source_basis/module_nao/radial_collection.h" class TwoCenterTable { diff --git a/source/module_basis/module_pw/CMakeLists.txt b/source/source_basis/module_pw/CMakeLists.txt similarity index 100% rename from source/module_basis/module_pw/CMakeLists.txt rename to source/source_basis/module_pw/CMakeLists.txt diff --git a/source/module_basis/module_pw/kernels/cuda/pw_op.cu b/source/source_basis/module_pw/kernels/cuda/pw_op.cu similarity index 99% rename from source/module_basis/module_pw/kernels/cuda/pw_op.cu rename to source/source_basis/module_pw/kernels/cuda/pw_op.cu index 1e0fce284e..a60c81a08c 100644 --- a/source/module_basis/module_pw/kernels/cuda/pw_op.cu +++ b/source/source_basis/module_pw/kernels/cuda/pw_op.cu @@ -1,4 +1,4 @@ -#include "module_basis/module_pw/kernels/pw_op.h" +#include "source_basis/module_pw/kernels/pw_op.h" #include #include diff --git a/source/module_basis/module_pw/kernels/pw_op.cpp b/source/source_basis/module_pw/kernels/pw_op.cpp similarity index 98% rename from source/module_basis/module_pw/kernels/pw_op.cpp rename to source/source_basis/module_pw/kernels/pw_op.cpp index a1bafae69b..21b9820a1d 100644 --- a/source/module_basis/module_pw/kernels/pw_op.cpp +++ b/source/source_basis/module_pw/kernels/pw_op.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_pw/kernels/pw_op.h" +#include "source_basis/module_pw/kernels/pw_op.h" namespace ModulePW { diff --git a/source/module_basis/module_pw/kernels/pw_op.h b/source/source_basis/module_pw/kernels/pw_op.h similarity index 100% rename from source/module_basis/module_pw/kernels/pw_op.h rename to source/source_basis/module_pw/kernels/pw_op.h diff --git a/source/module_basis/module_pw/kernels/rocm/pw_op.hip.cu b/source/source_basis/module_pw/kernels/rocm/pw_op.hip.cu similarity index 99% rename from source/module_basis/module_pw/kernels/rocm/pw_op.hip.cu rename to source/source_basis/module_pw/kernels/rocm/pw_op.hip.cu index 51b50c6b8b..fa8aa17d88 100644 --- a/source/module_basis/module_pw/kernels/rocm/pw_op.hip.cu +++ b/source/source_basis/module_pw/kernels/rocm/pw_op.hip.cu @@ -1,4 +1,4 @@ -#include "module_basis/module_pw/kernels/pw_op.h" +#include "source_basis/module_pw/kernels/pw_op.h" #include diff --git a/source/module_basis/module_pw/kernels/test/CMakeLists.txt b/source/source_basis/module_pw/kernels/test/CMakeLists.txt similarity index 100% rename from source/module_basis/module_pw/kernels/test/CMakeLists.txt rename to source/source_basis/module_pw/kernels/test/CMakeLists.txt diff --git a/source/module_basis/module_pw/kernels/test/pw_op_test.cpp b/source/source_basis/module_pw/kernels/test/pw_op_test.cpp similarity index 99% rename from source/module_basis/module_pw/kernels/test/pw_op_test.cpp rename to source/source_basis/module_pw/kernels/test/pw_op_test.cpp index cb09d4e682..3e16f57e63 100644 --- a/source/module_basis/module_pw/kernels/test/pw_op_test.cpp +++ b/source/source_basis/module_pw/kernels/test/pw_op_test.cpp @@ -1,4 +1,4 @@ -#include "module_basis/module_pw/kernels/pw_op.h" +#include "source_basis/module_pw/kernels/pw_op.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_basis/module_pw/module_fft/fft_base.h b/source/source_basis/module_pw/module_fft/fft_base.h similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_base.h rename to source/source_basis/module_pw/module_fft/fft_base.h diff --git a/source/module_basis/module_pw/module_fft/fft_bundle.cpp b/source/source_basis/module_pw/module_fft/fft_bundle.cpp similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_bundle.cpp rename to source/source_basis/module_pw/module_fft/fft_bundle.cpp diff --git a/source/module_basis/module_pw/module_fft/fft_bundle.h b/source/source_basis/module_pw/module_fft/fft_bundle.h similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_bundle.h rename to source/source_basis/module_pw/module_fft/fft_bundle.h diff --git a/source/module_basis/module_pw/module_fft/fft_cpu.cpp b/source/source_basis/module_pw/module_fft/fft_cpu.cpp similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_cpu.cpp rename to source/source_basis/module_pw/module_fft/fft_cpu.cpp diff --git a/source/module_basis/module_pw/module_fft/fft_cpu.h b/source/source_basis/module_pw/module_fft/fft_cpu.h similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_cpu.h rename to source/source_basis/module_pw/module_fft/fft_cpu.h diff --git a/source/module_basis/module_pw/module_fft/fft_cpu_float.cpp b/source/source_basis/module_pw/module_fft/fft_cpu_float.cpp similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_cpu_float.cpp rename to source/source_basis/module_pw/module_fft/fft_cpu_float.cpp diff --git a/source/module_basis/module_pw/module_fft/fft_cuda.cpp b/source/source_basis/module_pw/module_fft/fft_cuda.cpp similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_cuda.cpp rename to source/source_basis/module_pw/module_fft/fft_cuda.cpp diff --git a/source/module_basis/module_pw/module_fft/fft_cuda.h b/source/source_basis/module_pw/module_fft/fft_cuda.h similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_cuda.h rename to source/source_basis/module_pw/module_fft/fft_cuda.h diff --git a/source/module_basis/module_pw/module_fft/fft_dsp.cpp b/source/source_basis/module_pw/module_fft/fft_dsp.cpp similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_dsp.cpp rename to source/source_basis/module_pw/module_fft/fft_dsp.cpp diff --git a/source/module_basis/module_pw/module_fft/fft_dsp.h b/source/source_basis/module_pw/module_fft/fft_dsp.h similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_dsp.h rename to source/source_basis/module_pw/module_fft/fft_dsp.h diff --git a/source/module_basis/module_pw/module_fft/fft_dsp_float.cpp b/source/source_basis/module_pw/module_fft/fft_dsp_float.cpp similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_dsp_float.cpp rename to source/source_basis/module_pw/module_fft/fft_dsp_float.cpp diff --git a/source/module_basis/module_pw/module_fft/fft_rocm.cpp b/source/source_basis/module_pw/module_fft/fft_rocm.cpp similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_rocm.cpp rename to source/source_basis/module_pw/module_fft/fft_rocm.cpp diff --git a/source/module_basis/module_pw/module_fft/fft_rocm.h b/source/source_basis/module_pw/module_fft/fft_rocm.h similarity index 100% rename from source/module_basis/module_pw/module_fft/fft_rocm.h rename to source/source_basis/module_pw/module_fft/fft_rocm.h diff --git a/source/module_basis/module_pw/pw_basis.cpp b/source/source_basis/module_pw/pw_basis.cpp similarity index 100% rename from source/module_basis/module_pw/pw_basis.cpp rename to source/source_basis/module_pw/pw_basis.cpp diff --git a/source/module_basis/module_pw/pw_basis.h b/source/source_basis/module_pw/pw_basis.h similarity index 100% rename from source/module_basis/module_pw/pw_basis.h rename to source/source_basis/module_pw/pw_basis.h diff --git a/source/module_basis/module_pw/pw_basis_big.h b/source/source_basis/module_pw/pw_basis_big.h similarity index 100% rename from source/module_basis/module_pw/pw_basis_big.h rename to source/source_basis/module_pw/pw_basis_big.h diff --git a/source/module_basis/module_pw/pw_basis_k.cpp b/source/source_basis/module_pw/pw_basis_k.cpp similarity index 100% rename from source/module_basis/module_pw/pw_basis_k.cpp rename to source/source_basis/module_pw/pw_basis_k.cpp diff --git a/source/module_basis/module_pw/pw_basis_k.h b/source/source_basis/module_pw/pw_basis_k.h similarity index 100% rename from source/module_basis/module_pw/pw_basis_k.h rename to source/source_basis/module_pw/pw_basis_k.h diff --git a/source/module_basis/module_pw/pw_basis_k_big.h b/source/source_basis/module_pw/pw_basis_k_big.h similarity index 100% rename from source/module_basis/module_pw/pw_basis_k_big.h rename to source/source_basis/module_pw/pw_basis_k_big.h diff --git a/source/module_basis/module_pw/pw_basis_sup.cpp b/source/source_basis/module_pw/pw_basis_sup.cpp similarity index 100% rename from source/module_basis/module_pw/pw_basis_sup.cpp rename to source/source_basis/module_pw/pw_basis_sup.cpp diff --git a/source/module_basis/module_pw/pw_basis_sup.h b/source/source_basis/module_pw/pw_basis_sup.h similarity index 100% rename from source/module_basis/module_pw/pw_basis_sup.h rename to source/source_basis/module_pw/pw_basis_sup.h diff --git a/source/module_basis/module_pw/pw_distributeg.cpp b/source/source_basis/module_pw/pw_distributeg.cpp similarity index 100% rename from source/module_basis/module_pw/pw_distributeg.cpp rename to source/source_basis/module_pw/pw_distributeg.cpp diff --git a/source/module_basis/module_pw/pw_distributeg_method1.cpp b/source/source_basis/module_pw/pw_distributeg_method1.cpp similarity index 100% rename from source/module_basis/module_pw/pw_distributeg_method1.cpp rename to source/source_basis/module_pw/pw_distributeg_method1.cpp diff --git a/source/module_basis/module_pw/pw_distributeg_method2.cpp b/source/source_basis/module_pw/pw_distributeg_method2.cpp similarity index 100% rename from source/module_basis/module_pw/pw_distributeg_method2.cpp rename to source/source_basis/module_pw/pw_distributeg_method2.cpp diff --git a/source/module_basis/module_pw/pw_distributer.cpp b/source/source_basis/module_pw/pw_distributer.cpp similarity index 100% rename from source/module_basis/module_pw/pw_distributer.cpp rename to source/source_basis/module_pw/pw_distributer.cpp diff --git a/source/module_basis/module_pw/pw_gatherscatter.h b/source/source_basis/module_pw/pw_gatherscatter.h similarity index 100% rename from source/module_basis/module_pw/pw_gatherscatter.h rename to source/source_basis/module_pw/pw_gatherscatter.h diff --git a/source/module_basis/module_pw/pw_init.cpp b/source/source_basis/module_pw/pw_init.cpp similarity index 100% rename from source/module_basis/module_pw/pw_init.cpp rename to source/source_basis/module_pw/pw_init.cpp diff --git a/source/module_basis/module_pw/pw_transform.cpp b/source/source_basis/module_pw/pw_transform.cpp similarity index 99% rename from source/module_basis/module_pw/pw_transform.cpp rename to source/source_basis/module_pw/pw_transform.cpp index 075e8bb6a1..a3234f1a59 100644 --- a/source/module_basis/module_pw/pw_transform.cpp +++ b/source/source_basis/module_pw/pw_transform.cpp @@ -1,6 +1,6 @@ #include "source_base/global_function.h" #include "source_base/timer.h" -#include "module_basis/module_pw/kernels/pw_op.h" +#include "source_basis/module_pw/kernels/pw_op.h" #include "module_fft/fft_bundle.h" #include "pw_basis.h" #include "pw_gatherscatter.h" diff --git a/source/module_basis/module_pw/pw_transform_gpu.cpp b/source/source_basis/module_pw/pw_transform_gpu.cpp similarity index 99% rename from source/module_basis/module_pw/pw_transform_gpu.cpp rename to source/source_basis/module_pw/pw_transform_gpu.cpp index 1a8ecfc13d..2a397f6d3c 100644 --- a/source/module_basis/module_pw/pw_transform_gpu.cpp +++ b/source/source_basis/module_pw/pw_transform_gpu.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_basis/module_pw/kernels/pw_op.h" +#include "source_basis/module_pw/kernels/pw_op.h" #include "pw_basis.h" namespace ModulePW { diff --git a/source/module_basis/module_pw/pw_transform_k.cpp b/source/source_basis/module_pw/pw_transform_k.cpp similarity index 99% rename from source/module_basis/module_pw/pw_transform_k.cpp rename to source/source_basis/module_pw/pw_transform_k.cpp index f6f40a88fe..64147ffee5 100644 --- a/source/module_basis/module_pw/pw_transform_k.cpp +++ b/source/source_basis/module_pw/pw_transform_k.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_basis/module_pw/kernels/pw_op.h" +#include "source_basis/module_pw/kernels/pw_op.h" #include "pw_basis_k.h" #include "pw_gatherscatter.h" diff --git a/source/module_basis/module_pw/pw_transform_k_dsp.cpp b/source/source_basis/module_pw/pw_transform_k_dsp.cpp similarity index 99% rename from source/module_basis/module_pw/pw_transform_k_dsp.cpp rename to source/source_basis/module_pw/pw_transform_k_dsp.cpp index a2ed5ecc1a..8e945150cf 100644 --- a/source/module_basis/module_pw/pw_transform_k_dsp.cpp +++ b/source/source_basis/module_pw/pw_transform_k_dsp.cpp @@ -1,5 +1,5 @@ #include "source_base/timer.h" -#include "module_basis/module_pw/kernels/pw_op.h" +#include "source_basis/module_pw/kernels/pw_op.h" #include "pw_basis_k.h" #include "pw_gatherscatter.h" diff --git a/source/module_basis/module_pw/test/CMakeLists.txt b/source/source_basis/module_pw/test/CMakeLists.txt similarity index 100% rename from source/module_basis/module_pw/test/CMakeLists.txt rename to source/source_basis/module_pw/test/CMakeLists.txt diff --git a/source/module_basis/module_pw/test/Makefile b/source/source_basis/module_pw/test/Makefile similarity index 100% rename from source/module_basis/module_pw/test/Makefile rename to source/source_basis/module_pw/test/Makefile diff --git a/source/module_basis/module_pw/test/depend_mock.cpp b/source/source_basis/module_pw/test/depend_mock.cpp similarity index 100% rename from source/module_basis/module_pw/test/depend_mock.cpp rename to source/source_basis/module_pw/test/depend_mock.cpp diff --git a/source/module_basis/module_pw/test/depend_mock.h b/source/source_basis/module_pw/test/depend_mock.h similarity index 100% rename from source/module_basis/module_pw/test/depend_mock.h rename to source/source_basis/module_pw/test/depend_mock.h diff --git a/source/module_basis/module_pw/test/generate.cpp b/source/source_basis/module_pw/test/generate.cpp similarity index 100% rename from source/module_basis/module_pw/test/generate.cpp rename to source/source_basis/module_pw/test/generate.cpp diff --git a/source/module_basis/module_pw/test/pw_test.cpp b/source/source_basis/module_pw/test/pw_test.cpp similarity index 100% rename from source/module_basis/module_pw/test/pw_test.cpp rename to source/source_basis/module_pw/test/pw_test.cpp diff --git a/source/module_basis/module_pw/test/pw_test.h b/source/source_basis/module_pw/test/pw_test.h similarity index 100% rename from source/module_basis/module_pw/test/pw_test.h rename to source/source_basis/module_pw/test/pw_test.h diff --git a/source/module_basis/module_pw/test/test-big.cpp b/source/source_basis/module_pw/test/test-big.cpp similarity index 100% rename from source/module_basis/module_pw/test/test-big.cpp rename to source/source_basis/module_pw/test/test-big.cpp diff --git a/source/module_basis/module_pw/test/test-other.cpp b/source/source_basis/module_pw/test/test-other.cpp similarity index 100% rename from source/module_basis/module_pw/test/test-other.cpp rename to source/source_basis/module_pw/test/test-other.cpp diff --git a/source/module_basis/module_pw/test/test1-1-1.cpp b/source/source_basis/module_pw/test/test1-1-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test1-1-1.cpp rename to source/source_basis/module_pw/test/test1-1-1.cpp diff --git a/source/module_basis/module_pw/test/test1-1-2.cpp b/source/source_basis/module_pw/test/test1-1-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test1-1-2.cpp rename to source/source_basis/module_pw/test/test1-1-2.cpp diff --git a/source/module_basis/module_pw/test/test1-2-2.cpp b/source/source_basis/module_pw/test/test1-2-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test1-2-2.cpp rename to source/source_basis/module_pw/test/test1-2-2.cpp diff --git a/source/module_basis/module_pw/test/test1-2.cpp b/source/source_basis/module_pw/test/test1-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test1-2.cpp rename to source/source_basis/module_pw/test/test1-2.cpp diff --git a/source/module_basis/module_pw/test/test1-3.cpp b/source/source_basis/module_pw/test/test1-3.cpp similarity index 100% rename from source/module_basis/module_pw/test/test1-3.cpp rename to source/source_basis/module_pw/test/test1-3.cpp diff --git a/source/module_basis/module_pw/test/test1-4.cpp b/source/source_basis/module_pw/test/test1-4.cpp similarity index 100% rename from source/module_basis/module_pw/test/test1-4.cpp rename to source/source_basis/module_pw/test/test1-4.cpp diff --git a/source/module_basis/module_pw/test/test1-5.cpp b/source/source_basis/module_pw/test/test1-5.cpp similarity index 100% rename from source/module_basis/module_pw/test/test1-5.cpp rename to source/source_basis/module_pw/test/test1-5.cpp diff --git a/source/module_basis/module_pw/test/test2-1-1.cpp b/source/source_basis/module_pw/test/test2-1-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test2-1-1.cpp rename to source/source_basis/module_pw/test/test2-1-1.cpp diff --git a/source/module_basis/module_pw/test/test2-1-2.cpp b/source/source_basis/module_pw/test/test2-1-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test2-1-2.cpp rename to source/source_basis/module_pw/test/test2-1-2.cpp diff --git a/source/module_basis/module_pw/test/test2-2.cpp b/source/source_basis/module_pw/test/test2-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test2-2.cpp rename to source/source_basis/module_pw/test/test2-2.cpp diff --git a/source/module_basis/module_pw/test/test2-3.cpp b/source/source_basis/module_pw/test/test2-3.cpp similarity index 100% rename from source/module_basis/module_pw/test/test2-3.cpp rename to source/source_basis/module_pw/test/test2-3.cpp diff --git a/source/module_basis/module_pw/test/test3-1.cpp b/source/source_basis/module_pw/test/test3-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test3-1.cpp rename to source/source_basis/module_pw/test/test3-1.cpp diff --git a/source/module_basis/module_pw/test/test3-2.cpp b/source/source_basis/module_pw/test/test3-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test3-2.cpp rename to source/source_basis/module_pw/test/test3-2.cpp diff --git a/source/module_basis/module_pw/test/test3-3-2.cpp b/source/source_basis/module_pw/test/test3-3-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test3-3-2.cpp rename to source/source_basis/module_pw/test/test3-3-2.cpp diff --git a/source/module_basis/module_pw/test/test3-3.cpp b/source/source_basis/module_pw/test/test3-3.cpp similarity index 100% rename from source/module_basis/module_pw/test/test3-3.cpp rename to source/source_basis/module_pw/test/test3-3.cpp diff --git a/source/module_basis/module_pw/test/test4-1.cpp b/source/source_basis/module_pw/test/test4-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test4-1.cpp rename to source/source_basis/module_pw/test/test4-1.cpp diff --git a/source/module_basis/module_pw/test/test4-2.cpp b/source/source_basis/module_pw/test/test4-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test4-2.cpp rename to source/source_basis/module_pw/test/test4-2.cpp diff --git a/source/module_basis/module_pw/test/test4-3.cpp b/source/source_basis/module_pw/test/test4-3.cpp similarity index 100% rename from source/module_basis/module_pw/test/test4-3.cpp rename to source/source_basis/module_pw/test/test4-3.cpp diff --git a/source/module_basis/module_pw/test/test4-4.cpp b/source/source_basis/module_pw/test/test4-4.cpp similarity index 100% rename from source/module_basis/module_pw/test/test4-4.cpp rename to source/source_basis/module_pw/test/test4-4.cpp diff --git a/source/module_basis/module_pw/test/test4-5.cpp b/source/source_basis/module_pw/test/test4-5.cpp similarity index 100% rename from source/module_basis/module_pw/test/test4-5.cpp rename to source/source_basis/module_pw/test/test4-5.cpp diff --git a/source/module_basis/module_pw/test/test5-1-1.cpp b/source/source_basis/module_pw/test/test5-1-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test5-1-1.cpp rename to source/source_basis/module_pw/test/test5-1-1.cpp diff --git a/source/module_basis/module_pw/test/test5-1-2.cpp b/source/source_basis/module_pw/test/test5-1-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test5-1-2.cpp rename to source/source_basis/module_pw/test/test5-1-2.cpp diff --git a/source/module_basis/module_pw/test/test5-2-1.cpp b/source/source_basis/module_pw/test/test5-2-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test5-2-1.cpp rename to source/source_basis/module_pw/test/test5-2-1.cpp diff --git a/source/module_basis/module_pw/test/test5-2-2.cpp b/source/source_basis/module_pw/test/test5-2-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test5-2-2.cpp rename to source/source_basis/module_pw/test/test5-2-2.cpp diff --git a/source/module_basis/module_pw/test/test5-3-1.cpp b/source/source_basis/module_pw/test/test5-3-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test5-3-1.cpp rename to source/source_basis/module_pw/test/test5-3-1.cpp diff --git a/source/module_basis/module_pw/test/test5-4-1.cpp b/source/source_basis/module_pw/test/test5-4-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test5-4-1.cpp rename to source/source_basis/module_pw/test/test5-4-1.cpp diff --git a/source/module_basis/module_pw/test/test5-4-2.cpp b/source/source_basis/module_pw/test/test5-4-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test5-4-2.cpp rename to source/source_basis/module_pw/test/test5-4-2.cpp diff --git a/source/module_basis/module_pw/test/test6-1-1.cpp b/source/source_basis/module_pw/test/test6-1-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test6-1-1.cpp rename to source/source_basis/module_pw/test/test6-1-1.cpp diff --git a/source/module_basis/module_pw/test/test6-1-2.cpp b/source/source_basis/module_pw/test/test6-1-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test6-1-2.cpp rename to source/source_basis/module_pw/test/test6-1-2.cpp diff --git a/source/module_basis/module_pw/test/test6-2-1.cpp b/source/source_basis/module_pw/test/test6-2-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test6-2-1.cpp rename to source/source_basis/module_pw/test/test6-2-1.cpp diff --git a/source/module_basis/module_pw/test/test6-2-2.cpp b/source/source_basis/module_pw/test/test6-2-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test6-2-2.cpp rename to source/source_basis/module_pw/test/test6-2-2.cpp diff --git a/source/module_basis/module_pw/test/test6-3-1.cpp b/source/source_basis/module_pw/test/test6-3-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test6-3-1.cpp rename to source/source_basis/module_pw/test/test6-3-1.cpp diff --git a/source/module_basis/module_pw/test/test6-4-1.cpp b/source/source_basis/module_pw/test/test6-4-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test6-4-1.cpp rename to source/source_basis/module_pw/test/test6-4-1.cpp diff --git a/source/module_basis/module_pw/test/test6-4-2.cpp b/source/source_basis/module_pw/test/test6-4-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test6-4-2.cpp rename to source/source_basis/module_pw/test/test6-4-2.cpp diff --git a/source/module_basis/module_pw/test/test7-1.cpp b/source/source_basis/module_pw/test/test7-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test7-1.cpp rename to source/source_basis/module_pw/test/test7-1.cpp diff --git a/source/module_basis/module_pw/test/test7-2-1.cpp b/source/source_basis/module_pw/test/test7-2-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test7-2-1.cpp rename to source/source_basis/module_pw/test/test7-2-1.cpp diff --git a/source/module_basis/module_pw/test/test7-3-1.cpp b/source/source_basis/module_pw/test/test7-3-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test7-3-1.cpp rename to source/source_basis/module_pw/test/test7-3-1.cpp diff --git a/source/module_basis/module_pw/test/test7-3-2.cpp b/source/source_basis/module_pw/test/test7-3-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test7-3-2.cpp rename to source/source_basis/module_pw/test/test7-3-2.cpp diff --git a/source/module_basis/module_pw/test/test8-1.cpp b/source/source_basis/module_pw/test/test8-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test8-1.cpp rename to source/source_basis/module_pw/test/test8-1.cpp diff --git a/source/module_basis/module_pw/test/test8-2-1.cpp b/source/source_basis/module_pw/test/test8-2-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test8-2-1.cpp rename to source/source_basis/module_pw/test/test8-2-1.cpp diff --git a/source/module_basis/module_pw/test/test8-3-1.cpp b/source/source_basis/module_pw/test/test8-3-1.cpp similarity index 100% rename from source/module_basis/module_pw/test/test8-3-1.cpp rename to source/source_basis/module_pw/test/test8-3-1.cpp diff --git a/source/module_basis/module_pw/test/test8-3-2.cpp b/source/source_basis/module_pw/test/test8-3-2.cpp similarity index 100% rename from source/module_basis/module_pw/test/test8-3-2.cpp rename to source/source_basis/module_pw/test/test8-3-2.cpp diff --git a/source/module_basis/module_pw/test/test_gnu.sh b/source/source_basis/module_pw/test/test_gnu.sh similarity index 100% rename from source/module_basis/module_pw/test/test_gnu.sh rename to source/source_basis/module_pw/test/test_gnu.sh diff --git a/source/module_basis/module_pw/test/test_intel.sh b/source/source_basis/module_pw/test/test_intel.sh similarity index 100% rename from source/module_basis/module_pw/test/test_intel.sh rename to source/source_basis/module_pw/test/test_intel.sh diff --git a/source/module_basis/module_pw/test/test_sup.cpp b/source/source_basis/module_pw/test/test_sup.cpp similarity index 100% rename from source/module_basis/module_pw/test/test_sup.cpp rename to source/source_basis/module_pw/test/test_sup.cpp diff --git a/source/module_basis/module_pw/test/test_tool.cpp b/source/source_basis/module_pw/test/test_tool.cpp similarity index 100% rename from source/module_basis/module_pw/test/test_tool.cpp rename to source/source_basis/module_pw/test/test_tool.cpp diff --git a/source/module_basis/module_pw/test/test_tool.h b/source/source_basis/module_pw/test/test_tool.h similarity index 100% rename from source/module_basis/module_pw/test/test_tool.h rename to source/source_basis/module_pw/test/test_tool.h diff --git a/source/module_basis/module_pw/test/time.cpp b/source/source_basis/module_pw/test/time.cpp similarity index 100% rename from source/module_basis/module_pw/test/time.cpp rename to source/source_basis/module_pw/test/time.cpp diff --git a/source/module_basis/module_pw/test_gpu/CMakeLists.txt b/source/source_basis/module_pw/test_gpu/CMakeLists.txt similarity index 100% rename from source/module_basis/module_pw/test_gpu/CMakeLists.txt rename to source/source_basis/module_pw/test_gpu/CMakeLists.txt diff --git a/source/module_basis/module_pw/test_gpu/pw_basis_C2C.cpp b/source/source_basis/module_pw/test_gpu/pw_basis_C2C.cpp similarity index 99% rename from source/module_basis/module_pw/test_gpu/pw_basis_C2C.cpp rename to source/source_basis/module_pw/test_gpu/pw_basis_C2C.cpp index dab015bf51..95d076040e 100644 --- a/source/module_basis/module_pw/test_gpu/pw_basis_C2C.cpp +++ b/source/source_basis/module_pw/test_gpu/pw_basis_C2C.cpp @@ -2,8 +2,8 @@ #include "fftw3.h" #include "source_base/module_device/device.h" #include "source_base/vector3.h" -#include "module_basis/module_pw/pw_basis.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis_k.h" #include #include diff --git a/source/module_basis/module_pw/test_gpu/pw_basis_C2R.cpp b/source/source_basis/module_pw/test_gpu/pw_basis_C2R.cpp similarity index 99% rename from source/module_basis/module_pw/test_gpu/pw_basis_C2R.cpp rename to source/source_basis/module_pw/test_gpu/pw_basis_C2R.cpp index 635dfd2935..4df4663a2c 100644 --- a/source/module_basis/module_pw/test_gpu/pw_basis_C2R.cpp +++ b/source/source_basis/module_pw/test_gpu/pw_basis_C2R.cpp @@ -2,7 +2,7 @@ #include "fftw3.h" #include "source_base/module_device/device.h" #include "source_base/vector3.h" -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" #include #include diff --git a/source/module_basis/module_pw/test_gpu/pw_basis_k_C2C.cpp b/source/source_basis/module_pw/test_gpu/pw_basis_k_C2C.cpp similarity index 99% rename from source/module_basis/module_pw/test_gpu/pw_basis_k_C2C.cpp rename to source/source_basis/module_pw/test_gpu/pw_basis_k_C2C.cpp index 9772c6e2fa..cf9ee6e23b 100644 --- a/source/module_basis/module_pw/test_gpu/pw_basis_k_C2C.cpp +++ b/source/source_basis/module_pw/test_gpu/pw_basis_k_C2C.cpp @@ -2,8 +2,8 @@ #include "fftw3.h" #include "source_base/module_device/device.h" #include "source_base/vector3.h" -#include "module_basis/module_pw/pw_basis.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis_k.h" #include #include diff --git a/source/module_basis/module_pw/test_gpu/pw_test.cpp b/source/source_basis/module_pw/test_gpu/pw_test.cpp similarity index 100% rename from source/module_basis/module_pw/test_gpu/pw_test.cpp rename to source/source_basis/module_pw/test_gpu/pw_test.cpp diff --git a/source/module_basis/module_pw/test_gpu/pw_test.h b/source/source_basis/module_pw/test_gpu/pw_test.h similarity index 100% rename from source/module_basis/module_pw/test_gpu/pw_test.h rename to source/source_basis/module_pw/test_gpu/pw_test.h diff --git a/source/module_basis/module_pw/test_serial/CMakeLists.txt b/source/source_basis/module_pw/test_serial/CMakeLists.txt similarity index 100% rename from source/module_basis/module_pw/test_serial/CMakeLists.txt rename to source/source_basis/module_pw/test_serial/CMakeLists.txt diff --git a/source/module_basis/module_pw/test_serial/pw_basis_k_test.cpp b/source/source_basis/module_pw/test_serial/pw_basis_k_test.cpp similarity index 100% rename from source/module_basis/module_pw/test_serial/pw_basis_k_test.cpp rename to source/source_basis/module_pw/test_serial/pw_basis_k_test.cpp diff --git a/source/module_basis/module_pw/test_serial/pw_basis_test.cpp b/source/source_basis/module_pw/test_serial/pw_basis_test.cpp similarity index 100% rename from source/module_basis/module_pw/test_serial/pw_basis_test.cpp rename to source/source_basis/module_pw/test_serial/pw_basis_test.cpp diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index 5d8d63e248..f708e85e91 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -8,7 +8,7 @@ #endif //! plane wave basis -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" //! symmetry analysis #include "module_cell/module_symmetry/symmetry.h" diff --git a/source/source_esolver/esolver_gets.h b/source/source_esolver/esolver_gets.h index 6efea90308..34717edfb6 100644 --- a/source/source_esolver/esolver_gets.h +++ b/source/source_esolver/esolver_gets.h @@ -1,7 +1,7 @@ #ifndef ESOLVER_GETS_H #define ESOLVER_GETS_H -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" #include "module_cell/unitcell.h" #include "source_esolver/esolver_ks.h" diff --git a/source/source_esolver/esolver_ks.h b/source/source_esolver/esolver_ks.h index 4aba746a8f..b9e42ea457 100644 --- a/source/source_esolver/esolver_ks.h +++ b/source/source_esolver/esolver_ks.h @@ -7,7 +7,7 @@ // for first-principles esolver #include "esolver_fp.h" // for plane wave basis set -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" // for k-points in Brillouin zone #include "module_cell/klist.h" // for charge mixing diff --git a/source/source_esolver/esolver_ks_lcao.h b/source/source_esolver/esolver_ks_lcao.h index c8e1ef6bb3..43a180104f 100644 --- a/source/source_esolver/esolver_ks_lcao.h +++ b/source/source_esolver/esolver_ks_lcao.h @@ -7,7 +7,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/record_adj.h" // for NAO basis -#include "module_basis/module_nao/two_center_bundle.h" +#include "source_basis/module_nao/two_center_bundle.h" // for grid integration #include "module_hamilt_lcao/module_gint/gint_gamma.h" diff --git a/source/source_esolver/pw_setup.h b/source/source_esolver/pw_setup.h index f685171429..ea1fffd4b2 100644 --- a/source/source_esolver/pw_setup.h +++ b/source/source_esolver/pw_setup.h @@ -6,11 +6,11 @@ //! Unit cell information #include "module_cell/unitcell.h" //! Plane wave basis -#include "module_basis/module_pw/pw_basis.h" +#include "source_basis/module_pw/pw_basis.h" //! K points in Brillouin zone #include "module_cell/klist.h" //! Plane wave basis set for k points -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" namespace ModuleESolver { diff --git a/source/source_hsolver/diago_cusolver.h b/source/source_hsolver/diago_cusolver.h index d9b0179e97..1257233da6 100644 --- a/source/source_hsolver/diago_cusolver.h +++ b/source/source_hsolver/diago_cusolver.h @@ -3,7 +3,7 @@ #include "source_base/macros.h" // GetRealType #include "module_hamilt_general/hamilt.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "source_hsolver/kernels/cuda/diag_cusolver.cuh" // #include "source_hsolver/kernels/cuda/dngvd_op.cu" diff --git a/source/source_hsolver/diago_cusolvermp.h b/source/source_hsolver/diago_cusolvermp.h index 384f60f347..c873819871 100644 --- a/source/source_hsolver/diago_cusolvermp.h +++ b/source/source_hsolver/diago_cusolvermp.h @@ -4,7 +4,7 @@ #ifdef __CUSOLVERMP #include "module_hamilt_general/hamilt.h" #include "source_base/macros.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "source_hsolver/kernels/cuda/diag_cusolvermp.cuh" namespace hsolver { diff --git a/source/source_hsolver/diago_elpa.h b/source/source_hsolver/diago_elpa.h index 5f5e2915c8..caaebfdd17 100644 --- a/source/source_hsolver/diago_elpa.h +++ b/source/source_hsolver/diago_elpa.h @@ -3,7 +3,7 @@ #include "source_base/macros.h" // GetRealType #include "module_hamilt_general/hamilt.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" namespace hsolver { diff --git a/source/source_hsolver/diago_elpa_native.h b/source/source_hsolver/diago_elpa_native.h index 5073f3657e..5caab7ebc2 100644 --- a/source/source_hsolver/diago_elpa_native.h +++ b/source/source_hsolver/diago_elpa_native.h @@ -3,7 +3,7 @@ #include "source_base/macros.h" // GetRealType #include "module_hamilt_general/hamilt.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" namespace hsolver { diff --git a/source/source_hsolver/diago_lapack.h b/source/source_hsolver/diago_lapack.h index d7c060838d..a731c02cd5 100644 --- a/source/source_hsolver/diago_lapack.h +++ b/source/source_hsolver/diago_lapack.h @@ -11,7 +11,7 @@ #include "source_base/macros.h" // GetRealType #include "module_hamilt_general/hamilt.h" #include "source_base/matrix.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include #include diff --git a/source/source_hsolver/diago_pexsi.cpp b/source/source_hsolver/diago_pexsi.cpp index 5db73962d9..f499b781bf 100644 --- a/source/source_hsolver/diago_pexsi.cpp +++ b/source/source_hsolver/diago_pexsi.cpp @@ -6,7 +6,7 @@ #include "diago_pexsi.h" #include "source_base/global_variable.h" #include "source_base/tool_quit.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_pexsi/pexsi_solver.h" typedef hamilt::MatrixBlock matd; diff --git a/source/source_hsolver/diago_pexsi.h b/source/source_hsolver/diago_pexsi.h index be44df5037..ca4904d30d 100644 --- a/source/source_hsolver/diago_pexsi.h +++ b/source/source_hsolver/diago_pexsi.h @@ -6,7 +6,7 @@ #include "source_base/macros.h" // GetRealType #include "module_hamilt_general/hamilt.h" #include "source_base/global_variable.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "module_pexsi/pexsi_solver.h" namespace hsolver diff --git a/source/source_hsolver/diago_scalapack.h b/source/source_hsolver/diago_scalapack.h index ea9d8f6567..edaa918276 100644 --- a/source/source_hsolver/diago_scalapack.h +++ b/source/source_hsolver/diago_scalapack.h @@ -17,7 +17,7 @@ #include "module_psi/psi.h" #include "source_base/complexmatrix.h" #include "source_base/matrix.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" namespace hsolver { diff --git a/source/source_hsolver/hsolver_lcao.h b/source/source_hsolver/hsolver_lcao.h index 3c41373527..ec2a2ac7d5 100644 --- a/source/source_hsolver/hsolver_lcao.h +++ b/source/source_hsolver/hsolver_lcao.h @@ -3,7 +3,7 @@ #include "module_elecstate/elecstate.h" #include "module_hamilt_general/hamilt.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" namespace hsolver { diff --git a/source/source_hsolver/hsolver_pw.h b/source/source_hsolver/hsolver_pw.h index b1f251c37e..f44c7945fe 100644 --- a/source/source_hsolver/hsolver_pw.h +++ b/source/source_hsolver/hsolver_pw.h @@ -4,7 +4,7 @@ #include "module_elecstate/elecstate.h" #include "module_hamilt_general/hamilt.h" #include "source_base/macros.h" -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" #include #include "source_base/memory.h" diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt index b18b8222da..ca4504c612 100644 --- a/source/source_hsolver/test/CMakeLists.txt +++ b/source/source_hsolver/test/CMakeLists.txt @@ -12,7 +12,7 @@ if (ENABLE_MPI) TARGET MODULE_HSOLVER_bpcg LIBS parameter ${math_libs} base psi device container SOURCES diago_bpcg_test.cpp ../diago_bpcg.cpp ../para_linear_transform.cpp ../diago_iter_assist.cpp - ../../module_basis/module_pw/test/test_tool.cpp + ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) @@ -20,7 +20,7 @@ if (ENABLE_MPI) TARGET MODULE_HSOLVER_cg LIBS parameter ${math_libs} base psi device container SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp - ../../module_basis/module_pw/test/test_tool.cpp + ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) @@ -28,7 +28,7 @@ if (ENABLE_MPI) TARGET MODULE_HSOLVER_cg_float LIBS parameter ${math_libs} base psi device container SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp - ../../module_basis/module_pw/test/test_tool.cpp + ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) @@ -36,7 +36,7 @@ if (ENABLE_MPI) TARGET MODULE_HSOLVER_dav LIBS parameter ${math_libs} base psi device SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp - ../../module_basis/module_pw/test/test_tool.cpp + ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) @@ -44,7 +44,7 @@ if (ENABLE_MPI) TARGET MODULE_HSOLVER_dav_float LIBS parameter ${math_libs} base psi device SOURCES diago_david_float_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp - ../../module_basis/module_pw/test/test_tool.cpp + ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) @@ -53,7 +53,7 @@ if (ENABLE_MPI) TARGET MODULE_HSOLVER_cg_real LIBS parameter ${math_libs} base psi device container SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp - ../../module_basis/module_pw/test/test_tool.cpp + ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) @@ -61,7 +61,7 @@ if (ENABLE_MPI) TARGET MODULE_HSOLVER_dav_real LIBS parameter ${math_libs} base psi device SOURCES diago_david_real_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp - ../../module_basis/module_pw/test/test_tool.cpp + ../../source_basis/module_pw/test/test_tool.cpp ../../module_hamilt_general/operator.cpp ../../module_hamilt_pw/hamilt_pwdft/operator_pw/operator_pw.cpp ) @@ -106,7 +106,7 @@ if (ENABLE_MPI) AddTest( TARGET MODULE_HSOLVER_LCAO_PEXSI LIBS parameter ${math_libs} ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} MPI::MPI_CXX base psi device pexsi - SOURCES diago_pexsi_test.cpp ../diago_pexsi.cpp ../../module_basis/module_ao/parallel_orbitals.cpp + SOURCES diago_pexsi_test.cpp ../diago_pexsi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ) endif() endif() diff --git a/source/source_hsolver/test/diago_bpcg_test.cpp b/source/source_hsolver/test/diago_bpcg_test.cpp index 89e9e43856..a1ebe9399b 100644 --- a/source/source_hsolver/test/diago_bpcg_test.cpp +++ b/source/source_hsolver/test/diago_bpcg_test.cpp @@ -8,7 +8,7 @@ #include "../diago_bpcg.h" #include "diago_mock.h" #include "mpi.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include #include diff --git a/source/source_hsolver/test/diago_cg_float_test.cpp b/source/source_hsolver/test/diago_cg_float_test.cpp index 03081bc916..addf62b314 100644 --- a/source/source_hsolver/test/diago_cg_float_test.cpp +++ b/source/source_hsolver/test/diago_cg_float_test.cpp @@ -12,7 +12,7 @@ #include "../diago_iter_assist.h" #include "diago_mock.h" #include "mpi.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include #include diff --git a/source/source_hsolver/test/diago_cg_real_test.cpp b/source/source_hsolver/test/diago_cg_real_test.cpp index be5c8e5fc7..af3c3c895f 100644 --- a/source/source_hsolver/test/diago_cg_real_test.cpp +++ b/source/source_hsolver/test/diago_cg_real_test.cpp @@ -12,7 +12,7 @@ #include "../diago_iter_assist.h" #include "diago_mock.h" #include "mpi.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include #include diff --git a/source/source_hsolver/test/diago_cg_test.cpp b/source/source_hsolver/test/diago_cg_test.cpp index 293c2eac2d..8dc7f2dcb4 100644 --- a/source/source_hsolver/test/diago_cg_test.cpp +++ b/source/source_hsolver/test/diago_cg_test.cpp @@ -12,7 +12,7 @@ #include "../diago_iter_assist.h" #include "diago_mock.h" #include "mpi.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include #include diff --git a/source/source_hsolver/test/diago_david_float_test.cpp b/source/source_hsolver/test/diago_david_float_test.cpp index d8aafa5b70..bffaf803e9 100644 --- a/source/source_hsolver/test/diago_david_float_test.cpp +++ b/source/source_hsolver/test/diago_david_float_test.cpp @@ -6,7 +6,7 @@ #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include"mpi.h" #define CONVTHRESHOLD 1e-0 diff --git a/source/source_hsolver/test/diago_david_real_test.cpp b/source/source_hsolver/test/diago_david_real_test.cpp index c21b012a64..7cbc220bd8 100644 --- a/source/source_hsolver/test/diago_david_real_test.cpp +++ b/source/source_hsolver/test/diago_david_real_test.cpp @@ -6,7 +6,7 @@ #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include"mpi.h" #define CONVTHRESHOLD 1e-0 diff --git a/source/source_hsolver/test/diago_david_test.cpp b/source/source_hsolver/test/diago_david_test.cpp index 63f6e901d5..01fa803c32 100644 --- a/source/source_hsolver/test/diago_david_test.cpp +++ b/source/source_hsolver/test/diago_david_test.cpp @@ -6,7 +6,7 @@ #include"gtest/gtest.h" #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" -#include "module_basis/module_pw/test/test_tool.h" +#include "source_basis/module_pw/test/test_tool.h" #include"mpi.h" #define CONVTHRESHOLD 1e-3 diff --git a/source/source_hsolver/test/diago_pexsi_test.cpp b/source/source_hsolver/test/diago_pexsi_test.cpp index b59687ecf0..3aada271fa 100644 --- a/source/source_hsolver/test/diago_pexsi_test.cpp +++ b/source/source_hsolver/test/diago_pexsi_test.cpp @@ -6,7 +6,7 @@ #include "source_base/global_variable.h" #include "source_base/parallel_global.h" -#include "module_basis/module_ao/parallel_orbitals.h" +#include "source_basis/module_ao/parallel_orbitals.h" #include "source_hsolver/module_pexsi/pexsi_solver.h" #include "source_hsolver/test/diago_elpa_utils.h" diff --git a/source/source_hsolver/test/hsolver_pw_sup.h b/source/source_hsolver/test/hsolver_pw_sup.h index 610187921a..b32d5d08c6 100644 --- a/source/source_hsolver/test/hsolver_pw_sup.h +++ b/source/source_hsolver/test/hsolver_pw_sup.h @@ -1,4 +1,4 @@ -#include "module_basis/module_pw/pw_basis_k.h" +#include "source_basis/module_pw/pw_basis_k.h" namespace ModulePW { From 1ea62f2d311d42e4f20bea75eaa571dd2aaae34e Mon Sep 17 00:00:00 2001 From: Critsium-xy Date: Fri, 20 Jun 2025 13:50:12 +0800 Subject: [PATCH 2/2] Rename module_cell to source_cell --- docs/CONTRIBUTING.md | 4 +- source/CMakeLists.txt | 2 +- source/Makefile.Objects | 6 +- source/module_elecstate/cal_nelec_nband.h | 2 +- source/module_elecstate/cal_ux.h | 2 +- source/module_elecstate/elecstate.h | 2 +- .../module_elecstate/module_charge/charge.cpp | 2 +- .../module_elecstate/module_charge/charge.h | 2 +- .../module_charge/charge_extra.h | 2 +- .../module_charge/symmetry_rho.h | 2 +- .../module_dm/cal_edm_tddft.h | 2 +- .../module_dm/density_matrix.cpp | 2 +- .../module_dm/density_matrix.h | 2 +- .../module_dm/density_matrix_io.cpp | 2 +- .../module_dm/test/test_cal_dm_R.cpp | 2 +- .../module_dm/test/test_cal_dmk_psi.cpp | 2 +- .../module_dm/test/test_dm_R_init.cpp | 2 +- .../module_dm/test/test_dm_constructor.cpp | 2 +- .../module_dm/test/test_dm_io.cpp | 6 +- .../module_dm/test/tmp_mocks.cpp | 4 +- .../module_pot/H_Hartree_pw.h | 2 +- source/module_elecstate/module_pot/efield.h | 2 +- .../module_elecstate/module_pot/gatefield.h | 2 +- source/module_elecstate/module_pot/pot_base.h | 2 +- source/module_elecstate/read_orb.h | 2 +- source/module_elecstate/read_pseudo.cpp | 4 +- source/module_elecstate/read_pseudo.h | 4 +- source/module_elecstate/test/charge_test.cpp | 2 +- .../test/elecstate_base_test.cpp | 2 +- .../test/elecstate_energy_test.cpp | 2 +- .../test/elecstate_print_test.cpp | 2 +- .../test/elecstate_pw_test.cpp | 2 +- .../module_ewald/H_Ewald_pw.h | 2 +- .../module_surchem/surchem.h | 2 +- .../module_surchem/test/setcell.h | 6 +- .../module_vdw/test/vdw_test.cpp | 4 +- source/module_hamilt_general/module_vdw/vdw.h | 2 +- .../module_vdw/vdwd2_parameters.h | 2 +- .../module_xc/xc_functional.h | 2 +- .../hamilt_lcaodft/FORCE_STRESS.cpp | 2 +- .../hamilt_lcaodft/FORCE_gamma.cpp | 4 +- .../hamilt_lcaodft/FORCE_k.cpp | 2 +- .../hamilt_lcaodft/LCAO_domain.h | 2 +- .../hamilt_lcaodft/hamilt_lcao.h | 4 +- .../operator_lcao/deepks_lcao.cpp | 2 +- .../operator_lcao/deepks_lcao.h | 2 +- .../operator_lcao/dftu_lcao.cpp | 2 +- .../hamilt_lcaodft/operator_lcao/dftu_lcao.h | 4 +- .../hamilt_lcaodft/operator_lcao/dspin_lcao.h | 4 +- .../operator_lcao/ekinetic_new.cpp | 2 +- .../operator_lcao/ekinetic_new.h | 4 +- .../operator_lcao/nonlocal_new.cpp | 2 +- .../operator_lcao/nonlocal_new.h | 4 +- .../operator_lcao/op_exx_lcao.h | 2 +- .../operator_lcao/overlap_new.cpp | 2 +- .../operator_lcao/overlap_new.h | 4 +- .../operator_lcao/td_ekinetic_lcao.cpp | 2 +- .../operator_lcao/td_ekinetic_lcao.h | 4 +- .../operator_lcao/td_nonlocal_lcao.cpp | 2 +- .../operator_lcao/td_nonlocal_lcao.h | 4 +- .../operator_lcao/test/tmp_mocks.cpp | 4 +- .../operator_lcao/veff_lcao.cpp | 2 +- .../hamilt_lcaodft/operator_lcao/veff_lcao.h | 4 +- .../hamilt_lcaodft/pulay_force_stress.h | 2 +- .../hamilt_lcaodft/record_adj.cpp | 2 +- .../hamilt_lcaodft/spar_dh.h | 4 +- .../hamilt_lcaodft/spar_exx.h | 2 +- .../hamilt_lcaodft/spar_u.h | 4 +- .../module_deepks/LCAO_deepks.h | 2 +- .../module_deepks/deepks_basic.h | 2 +- .../module_deepks/deepks_descriptor.h | 2 +- .../module_deepks/deepks_force.h | 2 +- .../module_deepks/deepks_fpre.h | 2 +- .../module_deepks/deepks_iterate.h | 4 +- .../module_deepks/deepks_orbpre.h | 2 +- .../module_deepks/deepks_phialpha.h | 2 +- .../module_deepks/deepks_spre.h | 2 +- .../module_deepks/deepks_vdpre.h | 2 +- .../module_deepks/deepks_vdrpre.h | 2 +- .../module_deepks/test/CMakeLists.txt | 34 ++-- .../module_deepks/test/LCAO_deepks_test.h | 6 +- .../module_deepks/test/Makefile | 2 +- .../module_deltaspin/spin_constrain.h | 4 +- .../test/lambda_loop_helper_test.cpp | 2 +- .../test/spin_constrain_test.cpp | 2 +- .../test/template_helpers_test.cpp | 2 +- source/module_hamilt_lcao/module_dftu/dftu.h | 4 +- .../module_dftu/dftu_folding.cpp | 2 +- source/module_hamilt_lcao/module_gint/gint.h | 2 +- .../module_gint/gint_k_pvpr.cpp | 2 +- .../module_gint/gint_k_sparse1.cpp | 2 +- .../module_gint/grid_bigcell.cpp | 2 +- .../module_gint/grid_meshcell.h | 2 +- .../module_gint/grid_technique.h | 4 +- .../module_gint/init_orb.cpp | 2 +- .../kernels/cuda/gemm_selector.cuh | 22 +-- .../kernels/cuda/vbatch_matrix_mul.cuh | 172 +++++++----------- .../module_gint/temp_gint/gint_atom.h | 2 +- .../module_gint/temp_gint/gint_info.h | 6 +- .../module_gint/temp_gint/meshgrid_info.h | 2 +- .../module_hcontainer/atom_pair.h | 2 +- .../module_hcontainer/hcontainer.h | 2 +- .../test/test_hcontainer_output.cpp | 2 +- .../module_hcontainer/test/tmp_mocks.cpp | 2 +- .../module_tddft/snap_psibeta_half_tddft.h | 2 +- .../module_tddft/td_current.h | 4 +- .../module_hamilt_pw/hamilt_pwdft/VL_in_pw.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h | 2 +- .../module_hamilt_pw/hamilt_pwdft/elecond.h | 4 +- source/module_hamilt_pw/hamilt_pwdft/forces.h | 4 +- .../hamilt_pwdft/fs_kin_tools.h | 6 +- .../hamilt_pwdft/fs_nonlocal_tools.h | 4 +- source/module_hamilt_pw/hamilt_pwdft/global.h | 4 +- .../module_hamilt_pw/hamilt_pwdft/hamilt_pw.h | 2 +- .../hamilt_pwdft/nonlocal_maths.hpp | 4 +- .../hamilt_pwdft/onsite_proj_tools.h | 4 +- .../hamilt_pwdft/operator_pw/nonlocal_pw.h | 2 +- .../hamilt_pwdft/operator_pw/onsite_proj_pw.h | 2 +- .../hamilt_pwdft/operator_pw/op_exx_pw.cpp | 2 +- .../hamilt_pwdft/operator_pw/op_exx_pw.h | 2 +- .../hamilt_pwdft/operator_pw/velocity_pw.h | 2 +- .../hamilt_pwdft/radial_proj.h | 2 +- .../hamilt_pwdft/stress_func.h | 2 +- .../hamilt_pwdft/structure_factor.h | 2 +- .../hamilt_pwdft/test/CMakeLists.txt | 32 ++-- .../test/structure_factor_test.cpp | 2 +- .../hamilt_stodft/sto_forces.cpp | 2 +- .../module_hamilt_pw/hamilt_stodft/sto_tool.h | 2 +- .../module_hamilt_pw/hamilt_stodft/sto_wf.h | 2 +- source/module_io/berryphase.cpp | 2 +- source/module_io/berryphase.h | 2 +- source/module_io/bessel_basis.h | 2 +- source/module_io/cal_pLpR.cpp | 6 +- source/module_io/cal_pLpR.h | 6 +- source/module_io/cal_pdos_gamma.h | 2 +- source/module_io/cal_pdos_multik.h | 2 +- source/module_io/cal_r_overlap_R.cpp | 2 +- source/module_io/cal_r_overlap_R.h | 4 +- source/module_io/cif_io.h | 2 +- source/module_io/ctrl_output_lcao.h | 4 +- source/module_io/cube_io.h | 2 +- source/module_io/fR_overlap.h | 4 +- source/module_io/get_pchg_lcao.h | 2 +- source/module_io/get_pchg_pw.h | 2 +- source/module_io/get_wf_lcao.h | 2 +- source/module_io/get_wf_pw.h | 2 +- source/module_io/input_conv.cpp | 4 +- source/module_io/io_dmk.h | 2 +- source/module_io/io_npz.h | 2 +- source/module_io/json_output/init_info.h | 6 +- source/module_io/json_output/output_info.h | 6 +- source/module_io/json_output/readin_info.h | 6 +- source/module_io/nscf_band.h | 4 +- source/module_io/nscf_fermi_surf.h | 6 +- source/module_io/numerical_basis.cpp | 2 +- source/module_io/numerical_basis.h | 2 +- source/module_io/numerical_descriptor.cpp | 2 +- source/module_io/output_log.h | 2 +- source/module_io/output_mat_sparse.h | 2 +- source/module_io/output_mulliken.h | 2 +- source/module_io/para_json.h | 6 +- source/module_io/print_info.h | 4 +- source/module_io/restart_exx_csr.h | 2 +- source/module_io/restart_exx_csr.hpp | 2 +- source/module_io/test/CMakeLists.txt | 14 +- source/module_io/test/bessel_basis_test.cpp | 4 +- .../module_io/test/for_testing_input_conv.h | 4 +- source/module_io/test/for_testing_klist.h | 14 +- .../module_io/test/output_mulliken_test.cpp | 2 +- source/module_io/test/print_info_test.cpp | 6 +- source/module_io/test/read_wf2rho_pw_test.cpp | 4 +- source/module_io/test/tmp_mocks.cpp | 2 +- .../module_io/test/write_istate_info_test.cpp | 2 +- source/module_io/test/write_orb_info_test.cpp | 2 +- .../module_io/test_serial/nscf_band_test.cpp | 4 +- source/module_io/to_qo.h | 2 +- source/module_io/to_wannier90.h | 2 +- source/module_io/to_wannier90_lcao.h | 4 +- source/module_io/to_wannier90_lcao_in_pw.h | 4 +- source/module_io/to_wannier90_pw.h | 2 +- source/module_io/unk_overlap_lcao.cpp | 2 +- source/module_io/unk_overlap_lcao.h | 2 +- source/module_io/write_HS.hpp | 2 +- source/module_io/write_HS_R.h | 2 +- source/module_io/write_dos_lcao.h | 2 +- source/module_io/write_dos_pw.h | 4 +- source/module_io/write_elecstat_pot.h | 2 +- source/module_io/write_elf.h | 2 +- source/module_io/write_istate_info.h | 4 +- source/module_io/write_orb_info.cpp | 2 +- source/module_io/write_orb_info.h | 2 +- source/module_io/write_pao.h | 2 +- source/module_io/write_proj_band_lcao.cpp | 2 +- source/module_io/write_proj_band_lcao.h | 6 +- source/module_io/write_vxc_lip.hpp | 4 +- source/module_io/write_wfc_pw.h | 2 +- source/module_io/write_wfc_r.h | 2 +- source/module_lr/esolver_lrtd_lcao.cpp | 2 +- source/module_lr/esolver_lrtd_lcao.h | 2 +- source/module_lr/lr_spectrum.h | 2 +- .../operator_casida/operator_lr_hxc.h | 2 +- source/module_lr/potentials/xc_kernel.h | 2 +- source/module_lr/ri_benchmark/ri_benchmark.h | 2 +- source/module_lr/utils/lr_util.hpp | 2 +- source/module_md/md_base.cpp | 2 +- source/module_md/msst.cpp | 2 +- source/module_md/nhchain.cpp | 2 +- source/module_md/run_md.cpp | 4 +- source/module_md/test/CMakeLists.txt | 42 ++--- source/module_md/test/setcell.h | 6 +- source/module_psi/psi_initializer.h | 2 +- .../psi_initializer_atomic_random.h | 2 +- source/module_psi/psi_initializer_file.cpp | 2 +- .../module_psi/psi_initializer_nao_random.h | 2 +- source/module_psi/psi_initializer_random.cpp | 2 +- source/module_psi/test/CMakeLists.txt | 6 +- .../test/psi_initializer_unit_test.cpp | 2 +- source/module_rdmft/rdmft.cpp | 2 +- source/module_rdmft/rdmft.h | 2 +- source/module_rdmft/rdmft_tools.h | 4 +- source/module_relax/bfgs.cpp | 4 +- source/module_relax/bfgs.h | 2 +- source/module_relax/ions_move_basic.cpp | 4 +- source/module_relax/ions_move_basic.h | 2 +- source/module_relax/ions_move_bfgs.h | 2 +- source/module_relax/ions_move_cg.h | 2 +- source/module_relax/ions_move_sd.h | 2 +- source/module_relax/lattice_change_basic.h | 2 +- source/module_relax/lattice_change_cg.h | 2 +- source/module_relax/lbfgs.cpp | 2 +- source/module_relax/lbfgs.h | 2 +- source/module_relax/relax_driver.cpp | 2 +- source/module_relax/relax_driver.h | 2 +- source/module_relax/relax_nsync.cpp | 2 +- source/module_relax/relax_nsync.h | 2 +- source/module_relax/relax_sync.cpp | 4 +- source/module_relax/relax_sync.h | 2 +- source/module_relax/test/CMakeLists.txt | 8 +- source/module_relax/test/bfgs_test.cpp | 2 +- source/module_relax/test/for_test.h | 2 +- source/module_relax/test/relax_test.cpp | 2 +- source/module_ri/ABFs_Construct-PCA.h | 2 +- source/module_ri/Matrix_Orbs11.h | 2 +- source/module_ri/Matrix_Orbs21.h | 2 +- source/module_ri/Matrix_Orbs22.h | 2 +- source/module_ri/RI_2D_Comm.cpp | 2 +- source/module_ri/RI_2D_Comm.h | 2 +- source/module_ri/exx_abfs-construct_orbs.h | 2 +- source/module_ri/exx_abfs-io.h | 2 +- source/module_ri/exx_abfs-jle.h | 2 +- source/module_ri/exx_lip.hpp | 4 +- source/module_ri/exx_opt_orb.h | 2 +- .../module_exx_symmetry/irreducible_sector.h | 6 +- .../module_exx_symmetry/symmetry_rotation.h | 2 +- .../source_base/test/global_function_test.cpp | 2 +- .../module_ao/test/ORB_atomic_lm_test.cpp | 2 +- .../module_ao/test/ORB_nonlocal_lm_test.cpp | 4 +- .../module_ao/test/ORB_read_test.cpp | 2 +- source/source_basis/module_nao/radial_set.h | 2 +- .../CMakeLists.txt | 0 .../atom_pseudo.cpp | 0 .../atom_pseudo.h | 0 .../atom_spec.cpp | 0 .../{module_cell => source_cell}/atom_spec.h | 0 .../bcast_cell.cpp | 0 .../{module_cell => source_cell}/bcast_cell.h | 2 +- .../cal_atoms_info.h | 0 .../cell_index.cpp | 0 .../{module_cell => source_cell}/cell_index.h | 0 .../check_atomic_stru.cpp | 0 .../check_atomic_stru.h | 0 .../k_vector_utils.cpp | 0 .../k_vector_utils.h | 2 +- source/{module_cell => source_cell}/klist.cpp | 2 +- source/{module_cell => source_cell}/klist.h | 2 +- .../module_neighbor/CMakeLists.txt | 0 .../module_neighbor/sltk_atom.cpp | 0 .../module_neighbor/sltk_atom.h | 0 .../module_neighbor/sltk_atom_arrange.cpp | 2 +- .../module_neighbor/sltk_atom_arrange.h | 0 .../module_neighbor/sltk_grid.cpp | 0 .../module_neighbor/sltk_grid.h | 2 +- .../module_neighbor/sltk_grid_driver.cpp | 0 .../module_neighbor/sltk_grid_driver.h | 2 +- .../module_neighbor/sltk_util.h | 0 .../module_neighbor/test/CMakeLists.txt | 0 .../module_neighbor/test/prepare_unitcell.h | 0 .../test/sltk_atom_arrange_test.cpp | 2 +- .../module_neighbor/test/sltk_atom_test.cpp | 0 .../module_neighbor/test/sltk_grid_test.cpp | 2 +- .../module_symmetry/CMakeLists.txt | 0 .../module_symmetry/run_symmetry.cpp | 0 .../module_symmetry/symm_analysis.cpp | 0 .../module_symmetry/symm_check.cpp | 0 .../module_symmetry/symm_getgroup.cpp | 0 .../module_symmetry/symm_hermite.cpp | 0 .../module_symmetry/symm_lattice.cpp | 0 .../module_symmetry/symm_magnetic.cpp | 0 .../module_symmetry/symm_other.cpp | 0 .../module_symmetry/symm_other.h | 0 .../module_symmetry/symm_pricell.cpp | 0 .../module_symmetry/symm_rho.cpp | 0 .../module_symmetry/symmetry.cpp | 0 .../module_symmetry/symmetry.h | 4 +- .../module_symmetry/symmetry_basic.cpp | 0 .../module_symmetry/symmetry_basic.h | 0 .../module_symmetry/test/CMakeLists.txt | 0 .../module_symmetry/test/symmetry_test.cpp | 0 .../module_symmetry/test/symmetry_test.h | 2 +- .../test/symmetry_test_analysis.cpp | 0 .../test/symmetry_test_cases.h | 0 .../test/symmetry_test_symtrz.cpp | 0 .../parallel_kpoints.cpp | 0 .../parallel_kpoints.h | 0 .../print_cell.cpp | 0 .../{module_cell => source_cell}/print_cell.h | 2 +- .../{module_cell => source_cell}/pseudo.cpp | 0 source/{module_cell => source_cell}/pseudo.h | 0 .../read_atom_species.cpp | 0 .../read_atoms.cpp | 4 +- .../{module_cell => source_cell}/read_pp.cpp | 0 source/{module_cell => source_cell}/read_pp.h | 0 .../read_pp_blps.cpp | 0 .../read_pp_complete.cpp | 0 .../read_pp_upf100.cpp | 0 .../read_pp_upf201.cpp | 0 .../read_pp_vwr.cpp | 0 .../read_stru.cpp | 0 .../{module_cell => source_cell}/read_stru.h | 2 +- .../setup_nonlocal.cpp | 0 .../setup_nonlocal.h | 0 .../test/CMakeLists.txt | 0 .../test/atom_pseudo_test.cpp | 6 +- .../test/atom_spec_test.cpp | 8 +- .../test/bcast_atom_pseudo_test.sh | 0 .../test/bcast_atom_spec_test.sh | 0 .../test/cell_index_test.cpp | 2 +- .../test/klist_test.cpp | 16 +- .../test/klist_test_para.cpp | 14 +- .../test/klist_test_para.sh | 0 .../test/parallel_kpoints_test.cpp | 2 +- .../test/parallel_kpoints_test.sh | 0 .../test/prepare_unitcell.h | 0 .../test/pseudo_nc_test.cpp | 4 +- .../test/read_pp_test.cpp | 4 +- .../test/support/Al.pbe-coulomb.UPF | 0 .../test/support/Al.pbe-sp-van.UPF | 0 .../test/support/Al_ONCV_PBE-1.0.upf | 0 .../test/support/C.orb | 0 .../test/support/C.upf | 0 .../test/support/Cu_ONCV_PBE-1.0.upf | 0 .../test/support/Fe.pbe-sp-mt_gipaw.UPF | 0 .../test/support/H.upf | 0 .../test/support/H_sr.upf | 0 .../test/support/H_sr_lda.upf | 0 .../test/support/HeaderError1 | 0 .../test/support/HeaderError2 | 0 .../test/support/HeaderError3 | 0 .../test/support/HeaderError5 | 0 .../test/support/KPT | 0 .../test/support/KPT1 | 0 .../test/support/KPT2 | 0 .../test/support/KPT4 | 0 .../test/support/KPT5 | 0 .../test/support/KPT6 | 0 .../test/support/Mg_gga_8au_100Ry_4s2p1d.orb | 0 .../test/support/O_gga_8au_100Ry_2s2p1d.orb | 0 .../test/support/STRU_MgO | 0 .../test/support/STRU_MgO_LatName | 0 .../test/support/STRU_MgO_Warning1 | 0 .../test/support/STRU_MgO_Warning2 | 0 .../test/support/STRU_MgO_Warning3 | 0 .../test/support/STRU_MgO_Warning4 | 0 .../test/support/STRU_MgO_WarningC1 | 0 .../test/support/STRU_MgO_WarningC2 | 0 .../test/support/STRU_MgO_WarningC3 | 0 .../test/support/STRU_MgO_WarningC4 | 0 .../test/support/STRU_MgO_c | 0 .../test/support/STRU_MgO_ca | 0 .../test/support/STRU_MgO_cacxy | 0 .../test/support/STRU_MgO_cacxyz | 0 .../test/support/STRU_MgO_cacxz | 0 .../test/support/STRU_MgO_cacyz | 0 .../test/support/STRU_MgO_cau | 0 .../test/support/Si.rel-pbe-rrkj.UPF | 0 .../test/support/Te.pbe-coulomb.UPF | 0 .../test/support/Te.pbe-rrkj.UPF | 0 .../test/support/fe_pbe_v1.5.uspp.F.UPF | 0 .../test/support/mock_unitcell.cpp | 2 +- .../test/support/si.lda.lps | 0 .../test/support/vwr.Si | 0 .../test/unitcell_test.cpp | 10 +- .../test/unitcell_test_para.cpp | 2 +- .../test/unitcell_test_parallel.sh | 0 .../test/unitcell_test_readpp.cpp | 4 +- .../test/unitcell_test_setupcell.cpp | 4 +- .../test_pw/CMakeLists.txt | 2 +- .../test_pw/support/STRU_MgO | 0 .../test_pw/unitcell_test_pw.cpp | 4 +- .../test_pw/unitcell_test_pw_para.sh | 0 .../{module_cell => source_cell}/unitcell.cpp | 2 +- .../{module_cell => source_cell}/unitcell.h | 0 .../unitcell_data.h | 0 .../update_cell.cpp | 0 .../update_cell.h | 0 source/source_esolver/esolver.h | 2 +- source/source_esolver/esolver_dm2rho.cpp | 2 +- source/source_esolver/esolver_fp.cpp | 2 +- source/source_esolver/esolver_fp.h | 2 +- source/source_esolver/esolver_gets.cpp | 2 +- source/source_esolver/esolver_gets.h | 2 +- source/source_esolver/esolver_ks.cpp | 2 +- source/source_esolver/esolver_ks.h | 2 +- source/source_esolver/esolver_ks_lcao.cpp | 2 +- source/source_esolver/esolver_lj.cpp | 4 +- source/source_esolver/lcao_before_scf.cpp | 4 +- source/source_esolver/lcao_others.cpp | 4 +- source/source_esolver/pw_setup.h | 4 +- source/source_esolver/test/for_test.h | 2 +- source/source_hsolver/parallel_k2d.h | 2 +- source/source_hsolver/test/CMakeLists.txt | 2 +- .../test/hsolver_supplementary_mock.h | 2 +- source/source_main/driver.h | 2 +- source/source_main/driver_run.cpp | 4 +- 424 files changed, 560 insertions(+), 620 deletions(-) rename source/{module_cell => source_cell}/CMakeLists.txt (100%) rename source/{module_cell => source_cell}/atom_pseudo.cpp (100%) rename source/{module_cell => source_cell}/atom_pseudo.h (100%) rename source/{module_cell => source_cell}/atom_spec.cpp (100%) rename source/{module_cell => source_cell}/atom_spec.h (100%) rename source/{module_cell => source_cell}/bcast_cell.cpp (100%) rename source/{module_cell => source_cell}/bcast_cell.h (97%) rename source/{module_cell => source_cell}/cal_atoms_info.h (100%) rename source/{module_cell => source_cell}/cell_index.cpp (100%) rename source/{module_cell => source_cell}/cell_index.h (100%) rename source/{module_cell => source_cell}/check_atomic_stru.cpp (100%) rename source/{module_cell => source_cell}/check_atomic_stru.h (100%) rename source/{module_cell => source_cell}/k_vector_utils.cpp (100%) rename source/{module_cell => source_cell}/k_vector_utils.h (99%) rename source/{module_cell => source_cell}/klist.cpp (99%) rename source/{module_cell => source_cell}/klist.h (99%) rename source/{module_cell => source_cell}/module_neighbor/CMakeLists.txt (100%) rename source/{module_cell => source_cell}/module_neighbor/sltk_atom.cpp (100%) rename source/{module_cell => source_cell}/module_neighbor/sltk_atom.h (100%) rename source/{module_cell => source_cell}/module_neighbor/sltk_atom_arrange.cpp (99%) rename source/{module_cell => source_cell}/module_neighbor/sltk_atom_arrange.h (100%) rename source/{module_cell => source_cell}/module_neighbor/sltk_grid.cpp (100%) rename source/{module_cell => source_cell}/module_neighbor/sltk_grid.h (98%) rename source/{module_cell => source_cell}/module_neighbor/sltk_grid_driver.cpp (100%) rename source/{module_cell => source_cell}/module_neighbor/sltk_grid_driver.h (99%) rename source/{module_cell => source_cell}/module_neighbor/sltk_util.h (100%) rename source/{module_cell => source_cell}/module_neighbor/test/CMakeLists.txt (100%) rename source/{module_cell => source_cell}/module_neighbor/test/prepare_unitcell.h (100%) rename source/{module_cell => source_cell}/module_neighbor/test/sltk_atom_arrange_test.cpp (99%) rename source/{module_cell => source_cell}/module_neighbor/test/sltk_atom_test.cpp (100%) rename source/{module_cell => source_cell}/module_neighbor/test/sltk_grid_test.cpp (99%) rename source/{module_cell => source_cell}/module_symmetry/CMakeLists.txt (100%) rename source/{module_cell => source_cell}/module_symmetry/run_symmetry.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_analysis.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_check.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_getgroup.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_hermite.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_lattice.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_magnetic.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_other.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_other.h (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_pricell.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symm_rho.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symmetry.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symmetry.h (99%) rename source/{module_cell => source_cell}/module_symmetry/symmetry_basic.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/symmetry_basic.h (100%) rename source/{module_cell => source_cell}/module_symmetry/test/CMakeLists.txt (100%) rename source/{module_cell => source_cell}/module_symmetry/test/symmetry_test.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/test/symmetry_test.h (97%) rename source/{module_cell => source_cell}/module_symmetry/test/symmetry_test_analysis.cpp (100%) rename source/{module_cell => source_cell}/module_symmetry/test/symmetry_test_cases.h (100%) rename source/{module_cell => source_cell}/module_symmetry/test/symmetry_test_symtrz.cpp (100%) rename source/{module_cell => source_cell}/parallel_kpoints.cpp (100%) rename source/{module_cell => source_cell}/parallel_kpoints.h (100%) rename source/{module_cell => source_cell}/print_cell.cpp (100%) rename source/{module_cell => source_cell}/print_cell.h (97%) rename source/{module_cell => source_cell}/pseudo.cpp (100%) rename source/{module_cell => source_cell}/pseudo.h (100%) rename source/{module_cell => source_cell}/read_atom_species.cpp (100%) rename source/{module_cell => source_cell}/read_atoms.cpp (99%) rename source/{module_cell => source_cell}/read_pp.cpp (100%) rename source/{module_cell => source_cell}/read_pp.h (100%) rename source/{module_cell => source_cell}/read_pp_blps.cpp (100%) rename source/{module_cell => source_cell}/read_pp_complete.cpp (100%) rename source/{module_cell => source_cell}/read_pp_upf100.cpp (100%) rename source/{module_cell => source_cell}/read_pp_upf201.cpp (100%) rename source/{module_cell => source_cell}/read_pp_vwr.cpp (100%) rename source/{module_cell => source_cell}/read_stru.cpp (100%) rename source/{module_cell => source_cell}/read_stru.h (96%) rename source/{module_cell => source_cell}/setup_nonlocal.cpp (100%) rename source/{module_cell => source_cell}/setup_nonlocal.h (100%) rename source/{module_cell => source_cell}/test/CMakeLists.txt (100%) rename source/{module_cell => source_cell}/test/atom_pseudo_test.cpp (96%) rename source/{module_cell => source_cell}/test/atom_spec_test.cpp (97%) rename source/{module_cell => source_cell}/test/bcast_atom_pseudo_test.sh (100%) rename source/{module_cell => source_cell}/test/bcast_atom_spec_test.sh (100%) rename source/{module_cell => source_cell}/test/cell_index_test.cpp (98%) rename source/{module_cell => source_cell}/test/klist_test.cpp (98%) rename source/{module_cell => source_cell}/test/klist_test_para.cpp (97%) rename source/{module_cell => source_cell}/test/klist_test_para.sh (100%) rename source/{module_cell => source_cell}/test/parallel_kpoints_test.cpp (99%) rename source/{module_cell => source_cell}/test/parallel_kpoints_test.sh (100%) rename source/{module_cell => source_cell}/test/prepare_unitcell.h (100%) rename source/{module_cell => source_cell}/test/pseudo_nc_test.cpp (97%) rename source/{module_cell => source_cell}/test/read_pp_test.cpp (99%) rename source/{module_cell => source_cell}/test/support/Al.pbe-coulomb.UPF (100%) rename source/{module_cell => source_cell}/test/support/Al.pbe-sp-van.UPF (100%) rename source/{module_cell => source_cell}/test/support/Al_ONCV_PBE-1.0.upf (100%) rename source/{module_cell => source_cell}/test/support/C.orb (100%) rename source/{module_cell => source_cell}/test/support/C.upf (100%) rename source/{module_cell => source_cell}/test/support/Cu_ONCV_PBE-1.0.upf (100%) rename source/{module_cell => source_cell}/test/support/Fe.pbe-sp-mt_gipaw.UPF (100%) rename source/{module_cell => source_cell}/test/support/H.upf (100%) rename source/{module_cell => source_cell}/test/support/H_sr.upf (100%) rename source/{module_cell => source_cell}/test/support/H_sr_lda.upf (100%) rename source/{module_cell => source_cell}/test/support/HeaderError1 (100%) rename source/{module_cell => source_cell}/test/support/HeaderError2 (100%) rename source/{module_cell => source_cell}/test/support/HeaderError3 (100%) rename source/{module_cell => source_cell}/test/support/HeaderError5 (100%) rename source/{module_cell => source_cell}/test/support/KPT (100%) rename source/{module_cell => source_cell}/test/support/KPT1 (100%) rename source/{module_cell => source_cell}/test/support/KPT2 (100%) rename source/{module_cell => source_cell}/test/support/KPT4 (100%) rename source/{module_cell => source_cell}/test/support/KPT5 (100%) rename source/{module_cell => source_cell}/test/support/KPT6 (100%) rename source/{module_cell => source_cell}/test/support/Mg_gga_8au_100Ry_4s2p1d.orb (100%) rename source/{module_cell => source_cell}/test/support/O_gga_8au_100Ry_2s2p1d.orb (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_LatName (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_Warning1 (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_Warning2 (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_Warning3 (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_Warning4 (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_WarningC1 (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_WarningC2 (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_WarningC3 (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_WarningC4 (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_c (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_ca (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_cacxy (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_cacxyz (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_cacxz (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_cacyz (100%) rename source/{module_cell => source_cell}/test/support/STRU_MgO_cau (100%) rename source/{module_cell => source_cell}/test/support/Si.rel-pbe-rrkj.UPF (100%) rename source/{module_cell => source_cell}/test/support/Te.pbe-coulomb.UPF (100%) rename source/{module_cell => source_cell}/test/support/Te.pbe-rrkj.UPF (100%) rename source/{module_cell => source_cell}/test/support/fe_pbe_v1.5.uspp.F.UPF (100%) rename source/{module_cell => source_cell}/test/support/mock_unitcell.cpp (97%) rename source/{module_cell => source_cell}/test/support/si.lda.lps (100%) rename source/{module_cell => source_cell}/test/support/vwr.Si (100%) rename source/{module_cell => source_cell}/test/unitcell_test.cpp (99%) rename source/{module_cell => source_cell}/test/unitcell_test_para.cpp (99%) rename source/{module_cell => source_cell}/test/unitcell_test_parallel.sh (100%) rename source/{module_cell => source_cell}/test/unitcell_test_readpp.cpp (99%) rename source/{module_cell => source_cell}/test/unitcell_test_setupcell.cpp (98%) rename source/{module_cell => source_cell}/test_pw/CMakeLists.txt (94%) rename source/{module_cell => source_cell}/test_pw/support/STRU_MgO (100%) rename source/{module_cell => source_cell}/test_pw/unitcell_test_pw.cpp (98%) rename source/{module_cell => source_cell}/test_pw/unitcell_test_pw_para.sh (100%) rename source/{module_cell => source_cell}/unitcell.cpp (99%) rename source/{module_cell => source_cell}/unitcell.h (100%) rename source/{module_cell => source_cell}/unitcell_data.h (100%) rename source/{module_cell => source_cell}/update_cell.cpp (100%) rename source/{module_cell => source_cell}/update_cell.h (100%) diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md index 0ab9de1b91..dc23f4af55 100644 --- a/docs/CONTRIBUTING.md +++ b/docs/CONTRIBUTING.md @@ -50,7 +50,7 @@ For those who are interested in the source code, the following figure shows the | |-- module_ao Atomic orbital basis set to be refactored. | |-- module_nao New numerical atomic orbital basis set for two-center integrals in LCAO calculations | `-- module_pw Data structures and relevant methods for planewave involved calculations -|-- module_cell The module for defining the unit cell and its operations, and reading pseudopotentials. +|-- source_cell The module for defining the unit cell and its operations, and reading pseudopotentials. | |-- module_neighbor The module for finding the neighbors of each atom in the unit cell. | |-- module_paw The module for performing PAW calculations. | |-- module_symmetry The module for finding the symmetry operations of the unit cell. @@ -257,7 +257,7 @@ To add a unit test: ./cell_unitcell_test ``` - under the directory of `build/source/module_cell/test` to run the test `cell_unitcell_test`. + under the directory of `build/source/source_cell/test` to run the test `cell_unitcell_test`. However, it is more convenient to run unit tests with `ctest` command under the `build` directory. You can check all unit tests by ```bash diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index 5c2a80de24..11c7727a21 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -1,5 +1,5 @@ add_subdirectory(source_base) -add_subdirectory(module_cell) +add_subdirectory(source_cell) add_subdirectory(module_psi) add_subdirectory(module_elecstate) add_subdirectory(module_hamilt_general) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 2086986b5a..71d29a0495 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -15,9 +15,9 @@ VPATH=./src_global:\ ./source_main:\ ./source_basis/module_ao:\ ./source_basis/module_nao:\ -./module_cell/module_neighbor:\ -./module_cell/module_symmetry:\ -./module_cell:\ +./source_cell/module_neighbor:\ +./source_cell/module_symmetry:\ +./source_cell:\ ./source_base:\ ./source_base/kernels:\ ./source_base/module_container/base/core:\ diff --git a/source/module_elecstate/cal_nelec_nband.h b/source/module_elecstate/cal_nelec_nband.h index f965db40c0..a9f84d59db 100644 --- a/source/module_elecstate/cal_nelec_nband.h +++ b/source/module_elecstate/cal_nelec_nband.h @@ -1,7 +1,7 @@ #ifndef CAL_NELEC_NBAND_H #define CAL_NELEC_NBAND_H -#include "module_cell/atom_spec.h" +#include "source_cell/atom_spec.h" namespace elecstate { diff --git a/source/module_elecstate/cal_ux.h b/source/module_elecstate/cal_ux.h index 912c570bfa..fda1f07a5b 100644 --- a/source/module_elecstate/cal_ux.h +++ b/source/module_elecstate/cal_ux.h @@ -1,7 +1,7 @@ #ifndef CAL_UX_H #define CAL_UX_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace elecstate { diff --git a/source/module_elecstate/elecstate.h b/source/module_elecstate/elecstate.h index b09d0332b0..e6de487678 100644 --- a/source/module_elecstate/elecstate.h +++ b/source/module_elecstate/elecstate.h @@ -2,7 +2,7 @@ #define ELECSTATE_H #include "fp_energy.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_elecstate/module_charge/charge.h" #include "module_parameter/parameter.h" #include "module_psi/psi.h" diff --git a/source/module_elecstate/module_charge/charge.cpp b/source/module_elecstate/module_charge/charge.cpp index e808606b1b..08a080e07e 100644 --- a/source/module_elecstate/module_charge/charge.cpp +++ b/source/module_elecstate/module_charge/charge.cpp @@ -26,7 +26,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_elecstate/magnetism.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/module_charge/charge.h b/source/module_elecstate/module_charge/charge.h index 2e00027c94..43a443ad26 100644 --- a/source/module_elecstate/module_charge/charge.h +++ b/source/module_elecstate/module_charge/charge.h @@ -6,7 +6,7 @@ #include "source_base/global_variable.h" #include "source_base/parallel_global.h" #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" #include "module_elecstate/fp_energy.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/module_elecstate/module_charge/charge_extra.h b/source/module_elecstate/module_charge/charge_extra.h index 4bf1da7881..0ca1083e08 100644 --- a/source/module_elecstate/module_charge/charge_extra.h +++ b/source/module_elecstate/module_charge/charge_extra.h @@ -2,7 +2,7 @@ #define CHARGE_EXTRA_H #include "charge.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #ifdef __MPI #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/module_elecstate/module_charge/symmetry_rho.h b/source/module_elecstate/module_charge/symmetry_rho.h index 63f54efc7f..fee2c76321 100644 --- a/source/module_elecstate/module_charge/symmetry_rho.h +++ b/source/module_elecstate/module_charge/symmetry_rho.h @@ -1,7 +1,7 @@ #ifndef SYMMETRY_RHO_H #define SYMMETRY_RHO_H #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" #include "module_elecstate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/module_elecstate/module_dm/cal_edm_tddft.h b/source/module_elecstate/module_dm/cal_edm_tddft.h index 96b5047e6a..43148f93dd 100644 --- a/source/module_elecstate/module_dm/cal_edm_tddft.h +++ b/source/module_elecstate/module_dm/cal_edm_tddft.h @@ -2,7 +2,7 @@ #define CAL_EDM_TDDFT_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_elecstate/elecstate_lcao.h" #include "module_hamilt_general/hamilt.h" diff --git a/source/module_elecstate/module_dm/density_matrix.cpp b/source/module_elecstate/module_dm/density_matrix.cpp index d76728cb22..4a0d21b377 100644 --- a/source/module_elecstate/module_dm/density_matrix.cpp +++ b/source/module_elecstate/module_dm/density_matrix.cpp @@ -5,7 +5,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" namespace elecstate { diff --git a/source/module_elecstate/module_dm/density_matrix.h b/source/module_elecstate/module_dm/density_matrix.h index 5b052d303a..8e41508dcf 100644 --- a/source/module_elecstate/module_dm/density_matrix.h +++ b/source/module_elecstate/module_dm/density_matrix.h @@ -3,7 +3,7 @@ #include -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#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" diff --git a/source/module_elecstate/module_dm/density_matrix_io.cpp b/source/module_elecstate/module_dm/density_matrix_io.cpp index 2c2699295e..5a4eb88476 100644 --- a/source/module_elecstate/module_dm/density_matrix_io.cpp +++ b/source/module_elecstate/module_dm/density_matrix_io.cpp @@ -5,7 +5,7 @@ #include "source_base/memory.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" namespace elecstate { diff --git a/source/module_elecstate/module_dm/test/test_cal_dm_R.cpp b/source/module_elecstate/module_dm/test/test_cal_dm_R.cpp index 7acd2aa6fb..77903aa9ca 100644 --- a/source/module_elecstate/module_dm/test/test_cal_dm_R.cpp +++ b/source/module_elecstate/module_dm/test/test_cal_dm_R.cpp @@ -4,7 +4,7 @@ #include "gtest/gtest.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" /************************************************ * unit test of DensityMatrix constructor diff --git a/source/module_elecstate/module_dm/test/test_cal_dmk_psi.cpp b/source/module_elecstate/module_dm/test/test_cal_dmk_psi.cpp index f15bf74cc8..54bf5c2bb4 100644 --- a/source/module_elecstate/module_dm/test/test_cal_dmk_psi.cpp +++ b/source/module_elecstate/module_dm/test/test_cal_dmk_psi.cpp @@ -4,7 +4,7 @@ #include "gtest/gtest.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" /************************************************ * unit test of DensityMatrix constructor diff --git a/source/module_elecstate/module_dm/test/test_dm_R_init.cpp b/source/module_elecstate/module_dm/test/test_dm_R_init.cpp index bdbce1fa2b..a7344c989b 100644 --- a/source/module_elecstate/module_dm/test/test_dm_R_init.cpp +++ b/source/module_elecstate/module_dm/test/test_dm_R_init.cpp @@ -5,7 +5,7 @@ #define private public #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #undef private /************************************************ * unit test of DensityMatrix constructor diff --git a/source/module_elecstate/module_dm/test/test_dm_constructor.cpp b/source/module_elecstate/module_dm/test/test_dm_constructor.cpp index 04d96728bf..ac8608e239 100644 --- a/source/module_elecstate/module_dm/test/test_dm_constructor.cpp +++ b/source/module_elecstate/module_dm/test/test_dm_constructor.cpp @@ -4,7 +4,7 @@ #include "gtest/gtest.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" /************************************************ * unit test of DensityMatrix constructor ***********************************************/ diff --git a/source/module_elecstate/module_dm/test/test_dm_io.cpp b/source/module_elecstate/module_dm/test/test_dm_io.cpp index f4753ac53a..2059ece418 100644 --- a/source/module_elecstate/module_dm/test/test_dm_io.cpp +++ b/source/module_elecstate/module_dm/test/test_dm_io.cpp @@ -2,7 +2,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_elecstate/module_dm/density_matrix.h" #include "prepare_unitcell.h" @@ -32,8 +32,8 @@ Magnetism::~Magnetism() delete[] this->start_mag; } -#include "module_cell/klist.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/klist.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" // mock find_atom() function void Grid_Driver::Find_atom(const UnitCell& ucell, const ModuleBase::Vector3& tau, diff --git a/source/module_elecstate/module_dm/test/tmp_mocks.cpp b/source/module_elecstate/module_dm/test/tmp_mocks.cpp index b9f1356ba5..da34c62139 100644 --- a/source/module_elecstate/module_dm/test/tmp_mocks.cpp +++ b/source/module_elecstate/module_dm/test/tmp_mocks.cpp @@ -1,6 +1,6 @@ -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" // constructor of Atom Atom::Atom() @@ -72,7 +72,7 @@ void UnitCell::set_iat2iwt(const int& npol_in) return; } -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" // mock find_atom() function void Grid_Driver::Find_atom(const UnitCell& ucell, const ModuleBase::Vector3& tau, diff --git a/source/module_elecstate/module_pot/H_Hartree_pw.h b/source/module_elecstate/module_pot/H_Hartree_pw.h index d1cb3c767e..7973966033 100644 --- a/source/module_elecstate/module_pot/H_Hartree_pw.h +++ b/source/module_elecstate/module_pot/H_Hartree_pw.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_basis/module_pw/pw_basis.h" namespace elecstate diff --git a/source/module_elecstate/module_pot/efield.h b/source/module_elecstate/module_pot/efield.h index af74c800c1..b6087a988d 100644 --- a/source/module_elecstate/module_pot/efield.h +++ b/source/module_elecstate/module_pot/efield.h @@ -2,7 +2,7 @@ #define EFIELD_H #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/module_pot/gatefield.h b/source/module_elecstate/module_pot/gatefield.h index 4ddfe74715..d7bb548c96 100644 --- a/source/module_elecstate/module_pot/gatefield.h +++ b/source/module_elecstate/module_pot/gatefield.h @@ -1,7 +1,7 @@ #ifndef GATEFIELD_H #define GATEFIELD_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_basis/module_pw/pw_basis.h" namespace elecstate diff --git a/source/module_elecstate/module_pot/pot_base.h b/source/module_elecstate/module_pot/pot_base.h index 4042416b5c..4c2630eab4 100644 --- a/source/module_elecstate/module_pot/pot_base.h +++ b/source/module_elecstate/module_pot/pot_base.h @@ -3,7 +3,7 @@ #include "source_base/complexmatrix.h" #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_basis/module_pw/pw_basis.h" #include "module_elecstate/module_charge/charge.h" diff --git a/source/module_elecstate/read_orb.h b/source/module_elecstate/read_orb.h index f58e9fda0e..4f3822b4b9 100644 --- a/source/module_elecstate/read_orb.h +++ b/source/module_elecstate/read_orb.h @@ -1,7 +1,7 @@ #ifndef READ_ORB_H #define READ_ORB_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace elecstate { diff --git a/source/module_elecstate/read_pseudo.cpp b/source/module_elecstate/read_pseudo.cpp index 6a761a6078..d98deb3a34 100644 --- a/source/module_elecstate/read_pseudo.cpp +++ b/source/module_elecstate/read_pseudo.cpp @@ -1,8 +1,8 @@ #include "read_pseudo.h" #include "module_parameter/parameter.h" #include "source_base/global_file.h" -#include "module_cell/read_pp.h" -#include "module_cell/bcast_cell.h" +#include "source_cell/read_pp.h" +#include "source_cell/bcast_cell.h" #include "source_base/element_elec_config.h" #include "source_base/parallel_common.h" diff --git a/source/module_elecstate/read_pseudo.h b/source/module_elecstate/read_pseudo.h index 98bacdbde4..e244697eb3 100644 --- a/source/module_elecstate/read_pseudo.h +++ b/source/module_elecstate/read_pseudo.h @@ -1,8 +1,8 @@ #ifndef READ_PSEUDO_H #define READ_PSEUDO_H -#include "module_cell/unitcell.h" -#include "module_cell/cal_atoms_info.h" +#include "source_cell/unitcell.h" +#include "source_cell/cal_atoms_info.h" namespace elecstate { diff --git a/source/module_elecstate/test/charge_test.cpp b/source/module_elecstate/test/charge_test.cpp index 2d14c2dbbb..bf5baff11c 100644 --- a/source/module_elecstate/test/charge_test.cpp +++ b/source/module_elecstate/test/charge_test.cpp @@ -3,7 +3,7 @@ #define private public #define protected public -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_elecstate/module_charge/charge.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/test/elecstate_base_test.cpp b/source/module_elecstate/test/elecstate_base_test.cpp index dfe9aab345..63df8e41a8 100644 --- a/source/module_elecstate/test/elecstate_base_test.cpp +++ b/source/module_elecstate/test/elecstate_base_test.cpp @@ -52,7 +52,7 @@ InfoNonlocal::InfoNonlocal() InfoNonlocal::~InfoNonlocal() { } -#include "module_cell/klist.h" +#include "source_cell/klist.h" ModulePW::PW_Basis::PW_Basis() { diff --git a/source/module_elecstate/test/elecstate_energy_test.cpp b/source/module_elecstate/test/elecstate_energy_test.cpp index 782ccfb3a5..9dae49df17 100644 --- a/source/module_elecstate/test/elecstate_energy_test.cpp +++ b/source/module_elecstate/test/elecstate_energy_test.cpp @@ -50,7 +50,7 @@ double ElecState::get_local_pp_energy() } } // namespace elecstate -#include "module_cell/klist.h" +#include "source_cell/klist.h" /*************************************************************** diff --git a/source/module_elecstate/test/elecstate_print_test.cpp b/source/module_elecstate/test/elecstate_print_test.cpp index 196594d1f8..bf343288af 100644 --- a/source/module_elecstate/test/elecstate_print_test.cpp +++ b/source/module_elecstate/test/elecstate_print_test.cpp @@ -3,7 +3,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_charge/charge.h" #include "module_elecstate/module_pot/efield.h" diff --git a/source/module_elecstate/test/elecstate_pw_test.cpp b/source/module_elecstate/test/elecstate_pw_test.cpp index d45417794d..3cd18b600a 100644 --- a/source/module_elecstate/test/elecstate_pw_test.cpp +++ b/source/module_elecstate/test/elecstate_pw_test.cpp @@ -121,7 +121,7 @@ Soc::~Soc() Fcoef::~Fcoef() { } -#include "module_cell/klist.h" +#include "source_cell/klist.h" void Charge::set_rho_core(const UnitCell& ucell, ModuleBase::ComplexMatrix const&, const bool*) { diff --git a/source/module_hamilt_general/module_ewald/H_Ewald_pw.h b/source/module_hamilt_general/module_ewald/H_Ewald_pw.h index 42d8200441..5d9e63eaba 100644 --- a/source/module_hamilt_general/module_ewald/H_Ewald_pw.h +++ b/source/module_hamilt_general/module_ewald/H_Ewald_pw.h @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_basis/module_pw/pw_basis.h" #include "module_hamilt_pw/hamilt_pwdft/forces.h" #include "module_hamilt_pw/hamilt_pwdft/stress_func.h" diff --git a/source/module_hamilt_general/module_surchem/surchem.h b/source/module_hamilt_general/module_surchem/surchem.h index 8df463c98d..fd4d3aae95 100644 --- a/source/module_hamilt_general/module_surchem/surchem.h +++ b/source/module_hamilt_general/module_surchem/surchem.h @@ -7,7 +7,7 @@ #include "source_base/matrix.h" #include "source_base/parallel_reduce.h" #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" diff --git a/source/module_hamilt_general/module_surchem/test/setcell.h b/source/module_hamilt_general/module_surchem/test/setcell.h index 58834712e5..aa07b9cab7 100644 --- a/source/module_hamilt_general/module_surchem/test/setcell.h +++ b/source/module_hamilt_general/module_surchem/test/setcell.h @@ -4,9 +4,9 @@ #ifndef SETCELL_H #define SETCELL_H -#include "module_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" diff --git a/source/module_hamilt_general/module_vdw/test/vdw_test.cpp b/source/module_hamilt_general/module_vdw/test/vdw_test.cpp index 4d9ff866a4..7847006981 100644 --- a/source/module_hamilt_general/module_vdw/test/vdw_test.cpp +++ b/source/module_hamilt_general/module_vdw/test/vdw_test.cpp @@ -1,5 +1,5 @@ -#include "module_cell/unitcell.h" -#include "module_cell/setup_nonlocal.h" +#include "source_cell/unitcell.h" +#include "source_cell/setup_nonlocal.h" #include "source_base/mathzone.h" #include "source_base/vector3.h" #include"gtest/gtest.h" diff --git a/source/module_hamilt_general/module_vdw/vdw.h b/source/module_hamilt_general/module_vdw/vdw.h index a4b494c8ad..1aeb4618d1 100644 --- a/source/module_hamilt_general/module_vdw/vdw.h +++ b/source/module_hamilt_general/module_vdw/vdw.h @@ -3,7 +3,7 @@ #include #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "vdw_parameters.h" #include "vdwd2_parameters.h" #include "vdwd3_parameters.h" diff --git a/source/module_hamilt_general/module_vdw/vdwd2_parameters.h b/source/module_hamilt_general/module_vdw/vdwd2_parameters.h index 2b4f2f0176..19b0a1734b 100644 --- a/source/module_hamilt_general/module_vdw/vdwd2_parameters.h +++ b/source/module_hamilt_general/module_vdw/vdwd2_parameters.h @@ -9,7 +9,7 @@ #include #include "module_parameter/parameter.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "vdw_parameters.h" namespace vdw diff --git a/source/module_hamilt_general/module_xc/xc_functional.h b/source/module_hamilt_general/module_xc/xc_functional.h index 4efbaa8bb9..21d05839be 100644 --- a/source/module_hamilt_general/module_xc/xc_functional.h +++ b/source/module_hamilt_general/module_xc/xc_functional.h @@ -18,7 +18,7 @@ #include "exx_info.h" #include "source_basis/module_pw/pw_basis_k.h" #include "module_elecstate/module_charge/charge.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include // added by jghan, 2024-10-10 diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index fb3c97823d..a0126bd01b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -6,7 +6,7 @@ #include "module_parameter/parameter.h" // new #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/module_pot/H_TDDFT_pw.h" // Taoni add 2025-02-20 #include "module_elecstate/module_pot/efield.h" // liuyu add 2022-05-18 diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp index 7fa5841ea5..c0ac710da7 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp @@ -2,14 +2,14 @@ #include "source_base/memory.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_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" #endif -#include "module_cell/module_neighbor/sltk_grid_driver.h" //GridD +#include "source_cell/module_neighbor/sltk_grid_driver.h" //GridD #include "module_elecstate/elecstate_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp index f232311af8..2eb59be6a8 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp @@ -4,7 +4,7 @@ #include "source_base/timer.h" #include "source_base/tool_threading.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/cal_dm.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/module_dm/cal_dm_psi.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h index 42632dff7c..5bffaf3c57 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "source_base/vector3.h" #include "source_basis/module_nao/two_center_bundle.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h index 4f630eef50..3b3387bf1e 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h @@ -2,8 +2,8 @@ #define HAMILT_LCAO_H #include "source_basis/module_nao/two_center_bundle.h" -#include "module_cell/klist.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/klist.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_elecstate/module_pot/potential_new.h" #include "module_hamilt_general/hamilt.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp index b5b281f6ec..f741595a90 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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 "module_parameter/parameter.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h index a27aede14d..07f5c5200d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h @@ -2,7 +2,7 @@ #define DEEPKSLCAO_H #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp index e5c07fae6b..1600372cfe 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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_parameter/parameter.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h index fe43ac8e91..02e019392b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h @@ -3,8 +3,8 @@ #include "dftu.hpp" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_dftu/dftu.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h index c54d3553a5..71accf34b5 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h @@ -3,8 +3,8 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.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 diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp index 85e985bbe0..4a9e3bc03d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h index 6ab740cd11..4255e4e257 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h @@ -2,8 +2,8 @@ #define EKINETICNEW_H #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.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 diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp index c25e70bedb..899c8376db 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" #ifdef _OPENMP diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h index f786c1535d..5161958e78 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h @@ -2,8 +2,8 @@ #define NONLOCALNEW_H #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.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" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h index b112a552cf..628cfb4a1a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h @@ -6,7 +6,7 @@ #include #include #include "operator_lcao.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp index b8663ef949..74aa5452ab 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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 diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h index 5cbe69a57c..977279327b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h @@ -2,8 +2,8 @@ #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_OPERATOR_LCAO_OVERLAP_NEW_H #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.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 diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp index 48f0a4ce94..93d430b3b4 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp @@ -5,7 +5,7 @@ #include "source_base/libm/libm.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/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" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h index fa2411d70d..6b9ca3e547 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h @@ -2,8 +2,8 @@ #define TDEKINETIC_H #include "source_base/timer.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/klist.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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 "operator_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp index 3720197566..6ab03066d7 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h index 7f28282ebf..02005f8d48 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h @@ -1,8 +1,8 @@ #ifndef TDNONLOCAL_H #define TDNONLOCAL_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" #include "module_elecstate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp index 361995741b..05947873c7 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp @@ -1,5 +1,5 @@ -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" // constructor of Atom Atom::Atom() {} @@ -150,7 +150,7 @@ void TwoCenterIntegrator::snap( LCAO_Orbitals::LCAO_Orbitals() { this->Phi = new Numerical_Orbital[1]; } LCAO_Orbitals::~LCAO_Orbitals() { delete[] Phi; } -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" // mock find_atom() function void Grid_Driver::Find_atom(const UnitCell& ucell, const ModuleBase::Vector3& tau, diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp index be58d8e5fa..08bd703c3f 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/tool_title.h" #include "module_hamilt_general/module_xc/xc_functional.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_lcao/module_gint/temp_gint/gint_interface.h" namespace hamilt { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h index 0a4d163b78..ee9c03149a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h @@ -5,8 +5,8 @@ #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "operator_lcao.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" #include namespace hamilt diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h index 8019d20816..7661ca3bd5 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h @@ -4,7 +4,7 @@ #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "module_elecstate/module_pot/potential_new.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h" #ifndef TGINT_H #define TGINT_H diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp index 30d03266e2..08466c0b80 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/record_adj.cpp @@ -1,7 +1,7 @@ #include "record_adj.h" #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" Record_adj::Record_adj() diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h index 63e9ae6dae..eeddc06740 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.h @@ -1,8 +1,8 @@ #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_SPAR_DH_H #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_SPAR_DH_H -#include "module_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#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" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h b/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h index d957a2eca3..efa3d64ef1 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_exx.h @@ -11,7 +11,7 @@ #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace sparse_format { diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h b/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h index e26d808b5a..cb5680270b 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/spar_u.h @@ -1,8 +1,8 @@ #ifndef SPARSE_FORMAT_U_H #define SPARSE_FORMAT_U_H -#include "module_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" diff --git a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h index 3aaca3627b..6d22ff5664 100644 --- a/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h +++ b/source/module_hamilt_lcao/module_deepks/LCAO_deepks.h @@ -22,7 +22,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_io/winput.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_basic.h b/source/module_hamilt_lcao/module_deepks/deepks_basic.h index e054390850..25b4fdb7e9 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_basic.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_basic.h @@ -5,7 +5,7 @@ #include "LCAO_deepks_io.h" #include "source_base/parallel_reduce.h" #include "source_base/tool_title.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h index 9316ddd675..a91025503a 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_descriptor.h @@ -5,7 +5,7 @@ #include "source_base/intarray.h" #include "source_base/timer.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_force.h b/source/module_hamilt_lcao/module_deepks/deepks_force.h index e3c8aaec87..5d876c279a 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_force.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_force.h @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/module_dm/density_matrix.h" namespace DeePKS_domain diff --git a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h b/source/module_hamilt_lcao/module_deepks/deepks_fpre.h index 9f8a99d12c..792997d263 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_fpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_fpre.h @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_iterate.h b/source/module_hamilt_lcao/module_deepks/deepks_iterate.h index f2a1a4ed5c..0ca6e9276e 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_iterate.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_iterate.h @@ -12,8 +12,8 @@ #include "source_base/vector3.h" #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h index cb5f781caf..07e841d7d9 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_orbpre.h @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" diff --git a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h b/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h index 5d88a1857f..081e665a11 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_phialpha.h @@ -8,7 +8,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_spre.h b/source/module_hamilt_lcao/module_deepks/deepks_spre.h index a9cbf99c1e..4b5b9b9969 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_spre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_spre.h @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h index 1da1dcb691..caf0d936c5 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.h @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h b/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h index d0a1f70dcb..17c214cd74 100644 --- a/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h +++ b/source/module_hamilt_lcao/module_deepks/deepks_vdrpre.h @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt index 320ed243dc..a6ad17bfed 100644 --- a/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt +++ b/source/module_hamilt_lcao/module_deepks/test/CMakeLists.txt @@ -1,23 +1,23 @@ add_executable( test_deepks main_deepks.cpp klist_1.cpp LCAO_deepks_test_prep.cpp LCAO_deepks_test.cpp - ../../../module_cell/unitcell.cpp - ../../../module_cell/update_cell.cpp - ../../../module_cell/bcast_cell.cpp - ../../../module_cell/atom_spec.cpp - ../../../module_cell/atom_pseudo.cpp - ../../../module_cell/read_atoms.cpp - ../../../module_cell/read_stru.cpp - ../../../module_cell/print_cell.cpp - ../../../module_cell/read_atom_species.cpp - ../../../module_cell/setup_nonlocal.cpp - ../../../module_cell/pseudo.cpp - ../../../module_cell/read_pp.cpp - ../../../module_cell/read_pp_complete.cpp - ../../../module_cell/read_pp_upf100.cpp - ../../../module_cell/read_pp_upf201.cpp - ../../../module_cell/read_pp_vwr.cpp - ../../../module_cell/read_pp_blps.cpp + ../../../source_cell/unitcell.cpp + ../../../source_cell/update_cell.cpp + ../../../source_cell/bcast_cell.cpp + ../../../source_cell/atom_spec.cpp + ../../../source_cell/atom_pseudo.cpp + ../../../source_cell/read_atoms.cpp + ../../../source_cell/read_stru.cpp + ../../../source_cell/print_cell.cpp + ../../../source_cell/read_atom_species.cpp + ../../../source_cell/setup_nonlocal.cpp + ../../../source_cell/pseudo.cpp + ../../../source_cell/read_pp.cpp + ../../../source_cell/read_pp_complete.cpp + ../../../source_cell/read_pp_upf100.cpp + ../../../source_cell/read_pp_upf201.cpp + ../../../source_cell/read_pp_vwr.cpp + ../../../source_cell/read_pp_blps.cpp ../../../module_hamilt_pw/hamilt_pwdft/soc.cpp ../../../module_io/output.cpp ../../../module_io/sparse_matrix.cpp diff --git a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h index 3147a53fc5..1c07e9cb1f 100644 --- a/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h +++ b/source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.h @@ -2,9 +2,9 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" //#include "parallel_orbitals.h" #include "../LCAO_deepks.h" diff --git a/source/module_hamilt_lcao/module_deepks/test/Makefile b/source/module_hamilt_lcao/module_deepks/test/Makefile index f5d40cdb0f..95f61d8824 100644 --- a/source/module_hamilt_lcao/module_deepks/test/Makefile +++ b/source/module_hamilt_lcao/module_deepks/test/Makefile @@ -51,7 +51,7 @@ VPATH=../../../source_main\ :../../module_hamilt_pw/hamilt_pwdft\ :../../source_basis/module_ao\ :../../module_neighbor\ -:../../module_cell\ +:../../source_cell\ :../../module_elecstate\ :../../\ :../\ diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h index 96353f31c1..4e09e2662b 100644 --- a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h +++ b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h @@ -9,8 +9,8 @@ #include "source_base/tool_title.h" #include "source_base/vector3.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" #include "module_hamilt_general/operator.h" #include "module_elecstate/elecstate.h" diff --git a/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp index 040a20fabd..2acf2d34eb 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp @@ -2,7 +2,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" /************************************************ * unit test of the functions in lambda_loop_helper.cpp ***********************************************/ diff --git a/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp index e654f0e1ff..b58437ea8d 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/spin_constrain_test.cpp @@ -35,7 +35,7 @@ * - spinconstrain::SpinConstrain::get_iwt() * get the index of orbital with spin component from (itype, iat, orbital_index) */ -#include "module_cell/klist.h" +#include "source_cell/klist.h" template class SpinConstrainTest : public testing::Test diff --git a/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp b/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp index ea0731ae84..be5954f859 100644 --- a/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/test/template_helpers_test.cpp @@ -15,7 +15,7 @@ * but they are not used in the code. * So, we just test if they can be called without error. */ -#include "module_cell/klist.h" +#include "source_cell/klist.h" class SpinConstrainTest : public testing::Test { diff --git a/source/module_hamilt_lcao/module_dftu/dftu.h b/source/module_hamilt_lcao/module_dftu/dftu.h index b7fc51b84c..a7be667621 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu.h +++ b/source/module_hamilt_lcao/module_dftu/dftu.h @@ -1,8 +1,8 @@ #ifndef DFTU_H #define DFTU_H -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" #include "source_basis/module_ao/parallel_orbitals.h" #ifdef __LCAO #include "module_elecstate/module_charge/charge_mixing.h" diff --git a/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp b/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp index a5902a7078..c561116ae5 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_folding.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "module_parameter/parameter.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" diff --git a/source/module_hamilt_lcao/module_gint/gint.h b/source/module_hamilt_lcao/module_gint/gint.h index 9f6dda6a96..4380559d8d 100644 --- a/source/module_hamilt_lcao/module_gint/gint.h +++ b/source/module_hamilt_lcao/module_gint/gint.h @@ -2,7 +2,7 @@ #define GINT_INTERFACE #include "gint_tools.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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 diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp index b6091463df..fb1ff6d860 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp @@ -10,7 +10,7 @@ #include "source_base/tool_threading.h" #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" #ifdef __MPI diff --git a/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp b/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp index 53bf56d7ad..4275f9aa51 100644 --- a/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp +++ b/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp @@ -8,7 +8,7 @@ #include "source_base/timer.h" #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" void Gint_k::distribute_pvdpR_sparseMatrix( diff --git a/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp b/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp index da29d93181..c78bc2ee21 100644 --- a/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp +++ b/source/module_hamilt_lcao/module_gint/grid_bigcell.cpp @@ -5,7 +5,7 @@ #include "source_base/timer.h" #include "source_basis/module_ao/ORB_read.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" Grid_BigCell::Grid_BigCell() { this->orbital_rmax = 0.0; diff --git a/source/module_hamilt_lcao/module_gint/grid_meshcell.h b/source/module_hamilt_lcao/module_gint/grid_meshcell.h index 4351981d23..3d0ee3f49a 100644 --- a/source/module_hamilt_lcao/module_gint/grid_meshcell.h +++ b/source/module_hamilt_lcao/module_gint/grid_meshcell.h @@ -4,7 +4,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix3.h" #include "grid_meshk.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class Grid_MeshCell: public Grid_MeshK { public: diff --git a/source/module_hamilt_lcao/module_gint/grid_technique.h b/source/module_hamilt_lcao/module_gint/grid_technique.h index bd35040ecb..026be1f411 100644 --- a/source/module_hamilt_lcao/module_gint/grid_technique.h +++ b/source/module_hamilt_lcao/module_gint/grid_technique.h @@ -4,8 +4,8 @@ #include "grid_meshball.h" #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" #include "module_hamilt_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/init_orb.cpp b/source/module_hamilt_lcao/module_gint/init_orb.cpp index a9a861fc3b..4ad04e08d6 100644 --- a/source/module_hamilt_lcao/module_gint/init_orb.cpp +++ b/source/module_hamilt_lcao/module_gint/init_orb.cpp @@ -1,7 +1,7 @@ #include "gint_tools.h" #include "source_base/memory.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace Gint_Tools{ diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gemm_selector.cuh b/source/module_hamilt_lcao/module_gint/kernels/cuda/gemm_selector.cuh index f52b7a8643..744f3c887d 100644 --- a/source/module_hamilt_lcao/module_gint/kernels/cuda/gemm_selector.cuh +++ b/source/module_hamilt_lcao/module_gint/kernels/cuda/gemm_selector.cuh @@ -1,24 +1,12 @@ #ifndef GEMM_SELECTOR_H #define GEMM_SELECTOR_H -#include "module_cell/unitcell.h" #include "cuda_runtime.h" -typedef std::function -matrix_multiple_func_type; +#include "source_cell/unitcell.h" +typedef std::function< + void(int, int, int*, int*, int*, double**, int*, double**, int*, double**, int*, int, cudaStream_t, double* alpha)> + matrix_multiple_func_type; -void gemm_algo_selector(int k, matrix_multiple_func_type& func,const UnitCell& ucell); +void gemm_algo_selector(int k, matrix_multiple_func_type& func, const UnitCell& ucell); #endif \ No newline at end of file diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh b/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh index 013232cfac..8a7263c9a5 100644 --- a/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh +++ b/source/module_hamilt_lcao/module_gint/kernels/cuda/vbatch_matrix_mul.cuh @@ -1,17 +1,16 @@ #ifndef VBATCH_MATRIX_MUL_CUH #define VBATCH_MATRIX_MUL_CUH +#include "cuda_tools.cuh" +#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "source_base/module_device/device.h" +#include "source_cell/unitcell.h" + #include // for assert #include #include // for CUDA_VERSION #include -#include // for fprintf and stderr - -#include "cuda_tools.cuh" #include -#include "module_cell/unitcell.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "source_base/module_device/device.h" - +#include // for fprintf and stderr #define sA(i, j) sA[(j)*slda + (i)] #define sB(i, j) sB[(j)*sldb + (i)] @@ -70,12 +69,10 @@ static __device__ void vbatched_gemm_device(int M, // bound is the correction to offs_d in order to not get out of memory bound // so bound could be negative value since offs_d could be out of bound T* offs_dA = A + blx * BLK_M * LDA + idyA * LDA + idxA; - int boundA - = (LDA * (M - 1) + K) - (blx * BLK_M * LDA + idyA * LDA + idxA) - 1; + int boundA = (LDA * (M - 1) + K) - (blx * BLK_M * LDA + idyA * LDA + idxA) - 1; T* offs_dB = B + bly * BLK_N * LDB + idyB * LDB + idxB; - int boundB - = (LDB * (N - 1) + K) - (bly * BLK_N * LDB + idyB * LDB + idxB) - 1; + int boundB = (LDB * (N - 1) + K) - (bly * BLK_N * LDB + idyB * LDB + idxB) - 1; int m, n, k, kk; @@ -401,19 +398,19 @@ template void vbatched_gemm_impl(int max_m, - int max_n, - int* m, - int* n, - int* k, - T** global_A_array, - int* global_lda, - T** global_B_array, - int* global_ldb, - T** global_C_array, - int* global_ldc, - int batchCount, - cudaStream_t stream, - T* alpha = nullptr) + int max_n, + int* m, + int* n, + int* k, + T** global_A_array, + int* global_lda, + T** global_B_array, + int* global_ldb, + T** global_C_array, + int* global_ldc, + int batchCount, + cudaStream_t stream, + T* alpha = nullptr) { // The positions of A and B have been swapped here. // This is because the original code is for column-major matrices. @@ -432,36 +429,24 @@ void vbatched_gemm_impl(int max_m, for (int i = 0; i < loop_num; ++i) { - dim3 dimGrid(ceildiv(max_n, BLK_M), - ceildiv(max_m, BLK_N), - max_batch_count); + dim3 dimGrid(ceildiv(max_n, BLK_M), ceildiv(max_m, BLK_N), max_batch_count); T* alpha_tmp = nullptr; if (alpha != nullptr) { alpha_tmp = alpha + i * max_batch_count; } - vbatched_gemm_kernel - <<>>( - n + i * max_batch_count, - m + i * max_batch_count, - k + i * max_batch_count, - global_B_array + i * max_batch_count, - global_ldb + i * max_batch_count, - global_A_array + i * max_batch_count, - global_lda + i * max_batch_count, - global_C_array + i * max_batch_count, - global_ldc + i * max_batch_count, - alpha_tmp); + vbatched_gemm_kernel + <<>>(n + i * max_batch_count, + m + i * max_batch_count, + k + i * max_batch_count, + global_B_array + i * max_batch_count, + global_ldb + i * max_batch_count, + global_A_array + i * max_batch_count, + global_lda + i * max_batch_count, + global_C_array + i * max_batch_count, + global_ldc + i * max_batch_count, + alpha_tmp); checkCudaLastError(); } if (remain_num > 0) @@ -472,27 +457,17 @@ void vbatched_gemm_impl(int max_m, { alpha_tmp = alpha + loop_num * max_batch_count; } - vbatched_gemm_kernel - <<>>( - n + loop_num * max_batch_count, - m + loop_num * max_batch_count, - k + loop_num * max_batch_count, - global_B_array + loop_num * max_batch_count, - global_ldb + loop_num * max_batch_count, - global_A_array + loop_num * max_batch_count, - global_lda + loop_num * max_batch_count, - global_C_array + loop_num * max_batch_count, - global_ldc + loop_num * max_batch_count, - alpha_tmp); + vbatched_gemm_kernel + <<>>(n + loop_num * max_batch_count, + m + loop_num * max_batch_count, + k + loop_num * max_batch_count, + global_B_array + loop_num * max_batch_count, + global_ldb + loop_num * max_batch_count, + global_A_array + loop_num * max_batch_count, + global_lda + loop_num * max_batch_count, + global_C_array + loop_num * max_batch_count, + global_ldc + loop_num * max_batch_count, + alpha_tmp); checkCudaLastError(); } } @@ -527,33 +502,23 @@ void gemm_time_measure(int max_m, double* d_global_C) { cudaEvent_t start, stop; - checkCuda( - cudaMemset(d_global_C, 0, batchCount * max_m * max_n * sizeof(double))); + checkCuda(cudaMemset(d_global_C, 0, batchCount * max_m * max_n * sizeof(double))); checkCuda(cudaEventCreate(&start)); checkCuda(cudaEventCreate(&stop)); checkCuda(cudaEventRecord(start, stream)); - vbatched_gemm_impl(max_m, - max_n, - m, - n, - k, - global_A_array, - global_lda, - global_B_array, - global_ldb, - global_C_array, - global_ldc, - batchCount, - stream); + vbatched_gemm_impl(max_m, + max_n, + m, + n, + k, + global_A_array, + global_lda, + global_B_array, + global_ldb, + global_C_array, + global_ldc, + batchCount, + stream); checkCuda(cudaEventRecord(stop, stream)); cudaError_t cuda_status = cudaGetLastError(); checkCuda(cudaStreamSynchronize(stream)); @@ -561,10 +526,7 @@ void gemm_time_measure(int max_m, checkCuda(cudaEventElapsedTime(&milliseconds, start, stop)); // WARNING !!!!! Here we assume that all m and n are the same - checkCuda(cudaMemcpy(h_global_C, - d_global_C, - batchCount * max_m * max_n * sizeof(double), - cudaMemcpyDeviceToHost)); + checkCuda(cudaMemcpy(h_global_C, d_global_C, batchCount * max_m * max_n * sizeof(double), cudaMemcpyDeviceToHost)); bool check_result = true; for (int i = 0; i < batchCount * max_m * max_n; ++i) { @@ -577,21 +539,11 @@ void gemm_time_measure(int max_m, if (milliseconds < fast_time && cuda_status == cudaSuccess && check_result) { fast_time = milliseconds; - fastest_algo = vbatched_gemm_impl; + fastest_algo = vbatched_gemm_impl; #ifdef __DEBUG std::cout << "found! fastest time: " << fast_time << std::endl; - std::cout << DIM_X << "," << DIM_Y << "," << BLK_M << "," << BLK_N - << "," << BLK_K << "," << DIM_XA << "," << DIM_YA << "," - << DIM_XB << "," << DIM_YB << std::endl; + std::cout << DIM_X << "," << DIM_Y << "," << BLK_M << "," << BLK_N << "," << BLK_K << "," << DIM_XA << "," + << DIM_YA << "," << DIM_XB << "," << DIM_YB << std::endl; #endif } } diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h b/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h index a8b331330c..b1da5d586a 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h +++ b/source/module_hamilt_lcao/module_gint/temp_gint/gint_atom.h @@ -1,6 +1,6 @@ #pragma once -#include "module_cell/atom_spec.h" +#include "source_cell/atom_spec.h" #include "source_basis/module_ao/ORB_atomic.h" #include "gint_type.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/gint_info.h b/source/module_hamilt_lcao/module_gint/temp_gint/gint_info.h index 326f35a21b..c234ec165c 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/gint_info.h +++ b/source/module_hamilt_lcao/module_gint/temp_gint/gint_info.h @@ -2,9 +2,9 @@ #include #include -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" -#include "module_cell/atom_spec.h" +#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 "gint_type.h" #include "big_grid.h" diff --git a/source/module_hamilt_lcao/module_gint/temp_gint/meshgrid_info.h b/source/module_hamilt_lcao/module_gint/temp_gint/meshgrid_info.h index 581c9944f7..99376c9a20 100644 --- a/source/module_hamilt_lcao/module_gint/temp_gint/meshgrid_info.h +++ b/source/module_hamilt_lcao/module_gint/temp_gint/meshgrid_info.h @@ -1,7 +1,7 @@ #pragma once #include "gint_type.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace ModuleGint { diff --git a/source/module_hamilt_lcao/module_hcontainer/atom_pair.h b/source/module_hamilt_lcao/module_hcontainer/atom_pair.h index a9799b512a..9e8afa9fce 100644 --- a/source/module_hamilt_lcao/module_hcontainer/atom_pair.h +++ b/source/module_hamilt_lcao/module_hcontainer/atom_pair.h @@ -1,7 +1,7 @@ #ifndef ATOM_PAIR_H #define ATOM_PAIR_H -// #include "module_cell/atom_spec.h" +// #include "source_cell/atom_spec.h" #include "base_matrix.h" #include "source_base/vector3.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer.h b/source/module_hamilt_lcao/module_hcontainer/hcontainer.h index aa592019c0..cf50e7c263 100644 --- a/source/module_hamilt_lcao/module_hcontainer/hcontainer.h +++ b/source/module_hamilt_lcao/module_hcontainer/hcontainer.h @@ -3,7 +3,7 @@ #include "atom_pair.h" #include "source_base/vector3.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp b/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp index 97129d0a12..70fdcb66af 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp +++ b/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_output.cpp @@ -1,6 +1,6 @@ #include "../hcontainer.h" #include "../output_hcontainer.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/module_hamilt_lcao/module_hcontainer/test/tmp_mocks.cpp b/source/module_hamilt_lcao/module_hcontainer/test/tmp_mocks.cpp index 1234ed0b15..748512d4e1 100644 --- a/source/module_hamilt_lcao/module_hcontainer/test/tmp_mocks.cpp +++ b/source/module_hamilt_lcao/module_hcontainer/test/tmp_mocks.cpp @@ -1,5 +1,5 @@ -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" // constructor of Atom Atom::Atom() diff --git a/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h b/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h index 6f2b52892c..df736d3217 100644 --- a/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h +++ b/source/module_hamilt_lcao/module_tddft/snap_psibeta_half_tddft.h @@ -6,7 +6,7 @@ #include "source_base/vector3.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_cell/setup_nonlocal.h" +#include "source_cell/setup_nonlocal.h" namespace module_tddft { diff --git a/source/module_hamilt_lcao/module_tddft/td_current.h b/source/module_hamilt_lcao/module_tddft/td_current.h index 941a4938e8..1b9e48d385 100644 --- a/source/module_hamilt_lcao/module_tddft/td_current.h +++ b/source/module_hamilt_lcao/module_tddft/td_current.h @@ -2,8 +2,8 @@ #define TD_CURRENT_H #include #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.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_basis/module_nao/two_center_integrator.h" #include "td_velocity.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h b/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h index a104d1a82d..afc323d3e5 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/VL_in_pw.h @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class pseudopot_cell_vl { diff --git a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h index 3dbfc34039..3e2c052a83 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h @@ -5,7 +5,7 @@ #include "source_base/complexmatrix.h" #include "source_base/intarray.h" #include "source_base/realarray.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/soc.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "module_psi/psi.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/elecond.h b/source/module_hamilt_pw/hamilt_pwdft/elecond.h index 1a77c4a15d..4464c4eb8e 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/elecond.h +++ b/source/module_hamilt_pw/hamilt_pwdft/elecond.h @@ -3,8 +3,8 @@ #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" #include "module_elecstate/elecstate.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.h b/source/module_hamilt_pw/hamilt_pwdft/forces.h index 48125ceda1..1e16480e49 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.h +++ b/source/module_hamilt_pw/hamilt_pwdft/forces.h @@ -6,8 +6,8 @@ #include "source_base/matrix.h" #include "source_base/module_device/memory_op.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/klist.h" +#include "source_cell/module_symmetry/symmetry.h" #include "module_elecstate/elecstate.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/force_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h b/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h index 9273a412ce..514f21efde 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h +++ b/source/module_hamilt_pw/hamilt_pwdft/fs_kin_tools.h @@ -2,9 +2,9 @@ #define FS_KIN_TOOLS_H #include "source_base/module_device/device.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" +#include "source_cell/module_symmetry/symmetry.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" #include diff --git a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h b/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h index 82b0ce0e6b..1683a5ca4c 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h +++ b/source/module_hamilt_pw/hamilt_pwdft/fs_nonlocal_tools.h @@ -3,8 +3,8 @@ #include "source_base/module_device/device.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/global.h b/source/module_hamilt_pw/hamilt_pwdft/global.h index 202e35d129..a54edf8292 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/global.h +++ b/source/module_hamilt_pw/hamilt_pwdft/global.h @@ -260,8 +260,8 @@ namespace GlobalC //#endif } // namespace GlobalC -#include "module_cell/parallel_kpoints.h" -#include "module_cell/unitcell.h" +#include "source_cell/parallel_kpoints.h" +#include "source_cell/unitcell.h" namespace GlobalC { extern Restart restart; // Peize Lin add 2020.04.04 diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h index 10a81c45c4..039a459ae3 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h @@ -2,7 +2,7 @@ #define HAMILTPW_H #include "source_base/macros.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_elecstate/module_pot/potential_new.h" #include "source_esolver/esolver_ks_pw.h" #include "module_hamilt_general/hamilt.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp b/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp index ae8c6b9b16..c7c1c5bcc4 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp +++ b/source/module_hamilt_pw/hamilt_pwdft/nonlocal_maths.hpp @@ -3,8 +3,8 @@ #include "source_base/module_device/device.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h b/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h index 45673ad1a1..995e2669c8 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h +++ b/source/module_hamilt_pw/hamilt_pwdft/onsite_proj_tools.h @@ -3,8 +3,8 @@ #include "source_base/module_device/device.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h index 6714f86b08..ccb3677388 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/nonlocal_pw.h @@ -3,7 +3,7 @@ #include "operator_pw.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.h index 16ab79d5ef..b8606aa087 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/onsite_proj_pw.h @@ -3,7 +3,7 @@ #include "operator_pw.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_base/kernels/math_kernel_op.h" namespace hamilt { diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp index e0c7f0ad90..d92901a880 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp @@ -2,7 +2,7 @@ #include "source_base/global_variable.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_general/operator.h" #include "module_psi/psi.h" #include "source_base/tool_quit.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h index 2d51398674..4c2f1fc34e 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.h @@ -3,7 +3,7 @@ #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_psi/psi.h" #include "operator_pw.h" #include "source_basis/module_pw/pw_basis_k.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h index 0ead4302b8..9136e89e61 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.h @@ -1,7 +1,7 @@ #ifndef VELOCITY_PW_H #define VELOCITY_PW_H #include "operator_pw.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "source_basis/module_pw/pw_basis_k.h" namespace hamilt diff --git a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h b/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h index f4a3d3a5f4..3e22d187f8 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h +++ b/source/module_hamilt_pw/hamilt_pwdft/radial_proj.h @@ -21,7 +21,7 @@ #include #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_psi/psi.h" #include "source_basis/module_pw/pw_basis_k.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h b/source/module_hamilt_pw/hamilt_pwdft/stress_func.h index fb5bf69ca6..2c8a2f3d1b 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func.h +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func.h @@ -9,7 +9,7 @@ #include "source_base/realarray.h" #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_elecstate/module_charge/charge.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/kernels/stress_op.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h b/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h index d65ff2569d..6038eed7f3 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h +++ b/source/module_hamilt_pw/hamilt_pwdft/structure_factor.h @@ -3,7 +3,7 @@ #include "source_base/complexmatrix.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_psi/psi.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt index a9e185b3ef..fb47187454 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt +++ b/source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt @@ -32,23 +32,23 @@ AddTest( TARGET structure_factor_test LIBS parameter ${math_libs} base device planewave SOURCES structure_factor_test.cpp ../structure_factor.cpp ../parallel_grid.cpp - ../../../module_cell/unitcell.cpp + ../../../source_cell/unitcell.cpp ../../../module_io/output.cpp - ../../../module_cell/update_cell.cpp - ../../../module_cell/bcast_cell.cpp - ../../../module_cell/print_cell.cpp - ../../../module_cell/atom_spec.cpp - ../../../module_cell/atom_pseudo.cpp - ../../../module_cell/pseudo.cpp - ../../../module_cell/read_stru.cpp - ../../../module_cell/read_atom_species.cpp - ../../../module_cell/read_atoms.cpp - ../../../module_cell/read_pp.cpp - ../../../module_cell/read_pp_complete.cpp - ../../../module_cell/read_pp_upf100.cpp - ../../../module_cell/read_pp_upf201.cpp - ../../../module_cell/read_pp_vwr.cpp - ../../../module_cell/read_pp_blps.cpp + ../../../source_cell/update_cell.cpp + ../../../source_cell/bcast_cell.cpp + ../../../source_cell/print_cell.cpp + ../../../source_cell/atom_spec.cpp + ../../../source_cell/atom_pseudo.cpp + ../../../source_cell/pseudo.cpp + ../../../source_cell/read_stru.cpp + ../../../source_cell/read_atom_species.cpp + ../../../source_cell/read_atoms.cpp + ../../../source_cell/read_pp.cpp + ../../../source_cell/read_pp_complete.cpp + ../../../source_cell/read_pp_upf100.cpp + ../../../source_cell/read_pp_upf201.cpp + ../../../source_cell/read_pp_vwr.cpp + ../../../source_cell/read_pp_blps.cpp ../../../module_elecstate/read_pseudo.cpp ../../../module_elecstate/cal_wfc.cpp ../../../module_elecstate/cal_nelec_nband.cpp diff --git a/source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp b/source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp index e2231754ee..b63cb9d10b 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/test/structure_factor_test.cpp @@ -3,7 +3,7 @@ #include #include #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_elecstate/module_dm/test/prepare_unitcell.h" #define private public #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp index e3eabe5c8d..62030f6c82 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp @@ -1,7 +1,7 @@ #include "sto_forces.h" #include "source_base/mathzone.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_pot/efield.h" #include "module_elecstate/module_pot/gatefield.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_tool.h b/source/module_hamilt_pw/hamilt_stodft/sto_tool.h index a6ee245420..4a463f5730 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_tool.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_tool.h @@ -1,6 +1,6 @@ #ifndef STO_TOOL_H #define STO_TOOL_H -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_pw/hamilt_stodft/hamilt_sdft_pw.h" #include "module_hamilt_pw/hamilt_stodft/sto_wf.h" #include "source_base/module_device/memory_op.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h index aba098fe5b..4eb2739d99 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_wf.h +++ b/source/module_hamilt_pw/hamilt_stodft/sto_wf.h @@ -2,7 +2,7 @@ #define STOCHASTIC_WF_H #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_psi/psi.h" //---------------------------------------------- diff --git a/source/module_io/berryphase.cpp b/source/module_io/berryphase.cpp index aef84a3247..3d714fb331 100644 --- a/source/module_io/berryphase.cpp +++ b/source/module_io/berryphase.cpp @@ -1,7 +1,7 @@ #include "berryphase.h" #include "module_parameter/parameter.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" bool berryphase::berry_phase_flag = false; diff --git a/source/module_io/berryphase.h b/source/module_io/berryphase.h index 1c8e039d9f..36438d9225 100644 --- a/source/module_io/berryphase.h +++ b/source/module_io/berryphase.h @@ -6,7 +6,7 @@ #endif //#include "source_basis/module_pw/pw_basis.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_psi/psi.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/module_io/bessel_basis.h b/source/module_io/bessel_basis.h index fe0dc2c14b..41a701d7a8 100644 --- a/source/module_io/bessel_basis.h +++ b/source/module_io/bessel_basis.h @@ -9,7 +9,7 @@ #include "../source_base/global_variable.h" #include "../source_base/realarray.h" -#include "../module_cell/unitcell.h" +#include "../source_cell/unitcell.h" //========================================================== // CLASS : diff --git a/source/module_io/cal_pLpR.cpp b/source/module_io/cal_pLpR.cpp index d306a172b6..5739d2b4b7 100644 --- a/source/module_io/cal_pLpR.cpp +++ b/source/module_io/cal_pLpR.cpp @@ -5,11 +5,11 @@ #include #include #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_base/spherical_bessel_transformer.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" +#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_base/formatter.h" diff --git a/source/module_io/cal_pLpR.h b/source/module_io/cal_pLpR.h index e9fca8aeb9..978a89f466 100644 --- a/source/module_io/cal_pLpR.h +++ b/source/module_io/cal_pLpR.h @@ -64,10 +64,10 @@ #include #include #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" namespace ModuleIO { diff --git a/source/module_io/cal_pdos_gamma.h b/source/module_io/cal_pdos_gamma.h index 743a20f4d5..4bea0df932 100644 --- a/source/module_io/cal_pdos_gamma.h +++ b/source/module_io/cal_pdos_gamma.h @@ -2,7 +2,7 @@ #define CAL_PDOS_GAMMA_H #include "source_base/matrix.h" -#include "module_cell/klist.h" // use K_Vectors +#include "source_cell/klist.h" // use K_Vectors #include "module_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals diff --git a/source/module_io/cal_pdos_multik.h b/source/module_io/cal_pdos_multik.h index 7e1701a8d2..04bddea371 100644 --- a/source/module_io/cal_pdos_multik.h +++ b/source/module_io/cal_pdos_multik.h @@ -2,7 +2,7 @@ #define CAL_PDOS_MULTIK_H #include "source_base/matrix.h" -#include "module_cell/klist.h" // use K_Vectors +#include "source_cell/klist.h" // use K_Vectors #include "module_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals diff --git a/source/module_io/cal_r_overlap_R.cpp b/source/module_io/cal_r_overlap_R.cpp index a1f4e65530..07bec9c27f 100644 --- a/source/module_io/cal_r_overlap_R.cpp +++ b/source/module_io/cal_r_overlap_R.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" cal_r_overlap_R::cal_r_overlap_R() diff --git a/source/module_io/cal_r_overlap_R.h b/source/module_io/cal_r_overlap_R.h index 762362afc2..058a8c35b7 100644 --- a/source/module_io/cal_r_overlap_R.h +++ b/source/module_io/cal_r_overlap_R.h @@ -9,8 +9,8 @@ #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.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" diff --git a/source/module_io/cif_io.h b/source/module_io/cif_io.h index 05f3e91374..0e70aa99be 100644 --- a/source/module_io/cif_io.h +++ b/source/module_io/cif_io.h @@ -1,6 +1,6 @@ #ifndef MODULE_IO_CIF_IO_H #define MODULE_IO_CIF_IO_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include #include diff --git a/source/module_io/ctrl_output_lcao.h b/source/module_io/ctrl_output_lcao.h index 70016544da..4d4e94e2ee 100644 --- a/source/module_io/ctrl_output_lcao.h +++ b/source/module_io/ctrl_output_lcao.h @@ -3,8 +3,8 @@ #include -#include "module_cell/unitcell.h" // use UnitCell -#include "module_cell/klist.h" // use K_Vectors +#include "source_cell/unitcell.h" // use UnitCell +#include "source_cell/klist.h" // use K_Vectors #include "module_elecstate/elecstate_lcao.h" // use elecstate::ElecStateLCAO #include "module_psi/psi.h" // use Psi #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO diff --git a/source/module_io/cube_io.h b/source/module_io/cube_io.h index a5725438f9..ce4fc69f82 100644 --- a/source/module_io/cube_io.h +++ b/source/module_io/cube_io.h @@ -1,6 +1,6 @@ #ifndef CUBE_IO_H #define CUBE_IO_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include class Parallel_Grid; diff --git a/source/module_io/fR_overlap.h b/source/module_io/fR_overlap.h index 8b8fa23cf8..1f400724f4 100644 --- a/source/module_io/fR_overlap.h +++ b/source/module_io/fR_overlap.h @@ -4,8 +4,8 @@ #include #include #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.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_base/math_lebedev_laikov.h" diff --git a/source/module_io/get_pchg_lcao.h b/source/module_io/get_pchg_lcao.h index 18fc64753c..f4c041add9 100644 --- a/source/module_io/get_pchg_lcao.h +++ b/source/module_io/get_pchg_lcao.h @@ -1,7 +1,7 @@ #ifndef ISTATE_CHARGE_H #define ISTATE_CHARGE_H #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" diff --git a/source/module_io/get_pchg_pw.h b/source/module_io/get_pchg_pw.h index 604406f703..180eecb8e8 100644 --- a/source/module_io/get_pchg_pw.h +++ b/source/module_io/get_pchg_pw.h @@ -6,7 +6,7 @@ #include "source_base/tool_quit.h" #include "source_basis/module_pw/pw_basis.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_charge/charge.h" #include "module_elecstate/module_charge/symmetry_rho.h" diff --git a/source/module_io/get_wf_lcao.h b/source/module_io/get_wf_lcao.h index 1e5e611302..01841e0265 100644 --- a/source/module_io/get_wf_lcao.h +++ b/source/module_io/get_wf_lcao.h @@ -2,7 +2,7 @@ #define GET_WF_LCAO_H #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_elecstate/elecstate.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" diff --git a/source/module_io/get_wf_pw.h b/source/module_io/get_wf_pw.h index 86e858bd99..d8512633bd 100644 --- a/source/module_io/get_wf_pw.h +++ b/source/module_io/get_wf_pw.h @@ -6,7 +6,7 @@ #include "source_base/tool_quit.h" #include "source_basis/module_pw/pw_basis.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_charge/symmetry_rho.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index 9fffe93925..ad9e78eb2f 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -2,8 +2,8 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_cell/module_symmetry/symmetry.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_symmetry/symmetry.h" +#include "source_cell/unitcell.h" #include "module_elecstate/occupy.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_io/io_dmk.h b/source/module_io/io_dmk.h index 0e7d08df74..19a0c66323 100644 --- a/source/module_io/io_dmk.h +++ b/source/module_io/io_dmk.h @@ -2,7 +2,7 @@ #define DM_IO_H #include "source_base/parallel_2d.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include diff --git a/source/module_io/io_npz.h b/source/module_io/io_npz.h index 546a1f966a..98567f789c 100644 --- a/source/module_io/io_npz.h +++ b/source/module_io/io_npz.h @@ -2,7 +2,7 @@ #define NPZ_IO_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/module_io/json_output/init_info.h b/source/module_io/json_output/init_info.h index 5c76b0de16..2bec54d39d 100644 --- a/source/module_io/json_output/init_info.h +++ b/source/module_io/json_output/init_info.h @@ -1,8 +1,8 @@ #ifndef INIT_INFO_H #define INIT_INFO_H -#include "module_cell/atom_spec.h" -#include "module_cell/module_symmetry/symmetry.h" -#include "module_cell/unitcell.h" +#include "source_cell/atom_spec.h" +#include "source_cell/module_symmetry/symmetry.h" +#include "source_cell/unitcell.h" /** * @brief In this part of the code to complete the init part of the json tree. diff --git a/source/module_io/json_output/output_info.h b/source/module_io/json_output/output_info.h index 149713faf3..8ab42f73b4 100644 --- a/source/module_io/json_output/output_info.h +++ b/source/module_io/json_output/output_info.h @@ -1,9 +1,9 @@ #ifndef OUTPUT_INFO_H #define OUTPUT_INFO_H -#include "module_cell/module_symmetry/symmetry.h" -#include "module_cell/atom_spec.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_symmetry/symmetry.h" +#include "source_cell/atom_spec.h" +#include "source_cell/unitcell.h" #include "source_base/matrix.h" diff --git a/source/module_io/json_output/readin_info.h b/source/module_io/json_output/readin_info.h index a6a98100e9..35a7205487 100644 --- a/source/module_io/json_output/readin_info.h +++ b/source/module_io/json_output/readin_info.h @@ -1,8 +1,8 @@ #ifndef READIN_INFO_H #define READIN_INFO_H -#include "module_cell/module_symmetry/symmetry.h" -#include "module_cell/atom_spec.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_symmetry/symmetry.h" +#include "source_cell/atom_spec.h" +#include "source_cell/unitcell.h" diff --git a/source/module_io/nscf_band.h b/source/module_io/nscf_band.h index dba25f0288..a1628fa88c 100644 --- a/source/module_io/nscf_band.h +++ b/source/module_io/nscf_band.h @@ -1,8 +1,8 @@ #ifndef NSCF_BAND_H #define NSCF_BAND_H #include "source_base/matrix.h" -#include "module_cell/klist.h" -#include "module_cell/parallel_kpoints.h" +#include "source_cell/klist.h" +#include "source_cell/parallel_kpoints.h" namespace ModuleIO { diff --git a/source/module_io/nscf_fermi_surf.h b/source/module_io/nscf_fermi_surf.h index c7153f2064..66cfd44b81 100644 --- a/source/module_io/nscf_fermi_surf.h +++ b/source/module_io/nscf_fermi_surf.h @@ -2,9 +2,9 @@ #define NSCF_FERMI_SURF_H #include "source_base/matrix.h" -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" -#include "module_cell/parallel_kpoints.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" +#include "source_cell/parallel_kpoints.h" namespace ModuleIO { diff --git a/source/module_io/numerical_basis.cpp b/source/module_io/numerical_basis.cpp index 19f1830a0a..0deead732f 100644 --- a/source/module_io/numerical_basis.cpp +++ b/source/module_io/numerical_basis.cpp @@ -8,7 +8,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/vector3.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/numerical_basis_jyjy.h" #include "winput.h" diff --git a/source/module_io/numerical_basis.h b/source/module_io/numerical_basis.h index 1aa2e0704f..fa29ad6b29 100644 --- a/source/module_io/numerical_basis.h +++ b/source/module_io/numerical_basis.h @@ -16,7 +16,7 @@ #include "source_base/matrix.h" #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "module_psi/psi.h" //========================================================== diff --git a/source/module_io/numerical_descriptor.cpp b/source/module_io/numerical_descriptor.cpp index 899bcb967d..2fce339038 100644 --- a/source/module_io/numerical_descriptor.cpp +++ b/source/module_io/numerical_descriptor.cpp @@ -1,7 +1,7 @@ #include "numerical_descriptor.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" #include "winput.h" #include "source_base/math_ylmreal.h" #include "source_base/lapack_connector.h" diff --git a/source/module_io/output_log.h b/source/module_io/output_log.h index 836181e3df..d1b476fd0f 100644 --- a/source/module_io/output_log.h +++ b/source/module_io/output_log.h @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace ModuleIO { diff --git a/source/module_io/output_mat_sparse.h b/source/module_io/output_mat_sparse.h index 0b8730de60..ad52a294ec 100644 --- a/source/module_io/output_mat_sparse.h +++ b/source/module_io/output_mat_sparse.h @@ -3,7 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_basis/module_nao/two_center_bundle.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_lcao/module_gint/gint_k.h" diff --git a/source/module_io/output_mulliken.h b/source/module_io/output_mulliken.h index d45755bbb9..c226f1efaf 100644 --- a/source/module_io/output_mulliken.h +++ b/source/module_io/output_mulliken.h @@ -3,7 +3,7 @@ #include "source_base/complexmatrix.h" #include "source_base/matrix.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/cell_index.h" +#include "source_cell/cell_index.h" #include "module_elecstate/elecstate_lcao.h" #include "module_io/output_dmk.h" #include "module_io/output_sk.h" diff --git a/source/module_io/para_json.h b/source/module_io/para_json.h index 97adea69aa..1516d994c8 100644 --- a/source/module_io/para_json.h +++ b/source/module_io/para_json.h @@ -1,10 +1,10 @@ #include #include -#include "module_cell/module_symmetry/symmetry.h" -#include "module_cell/atom_spec.h" +#include "source_cell/module_symmetry/symmetry.h" +#include "source_cell/atom_spec.h" #include "module_parameter/parameter.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace Json { diff --git a/source/module_io/print_info.h b/source/module_io/print_info.h index d4823420fc..567438bf63 100644 --- a/source/module_io/print_info.h +++ b/source/module_io/print_info.h @@ -7,8 +7,8 @@ #include "source_base/timer.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" #include "module_parameter/input_parameter.h" namespace ModuleIO diff --git a/source/module_io/restart_exx_csr.h b/source/module_io/restart_exx_csr.h index fb028d059f..cac38cf654 100644 --- a/source/module_io/restart_exx_csr.h +++ b/source/module_io/restart_exx_csr.h @@ -1,6 +1,6 @@ #pragma once #include "source_base/abfs-vector3_order.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_ri/serialization_cereal.h" #include #include diff --git a/source/module_io/restart_exx_csr.hpp b/source/module_io/restart_exx_csr.hpp index 57b4b20292..fa7c81297a 100644 --- a/source/module_io/restart_exx_csr.hpp +++ b/source/module_io/restart_exx_csr.hpp @@ -1,6 +1,6 @@ #pragma once #include "module_io/restart_exx_csr.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_io/csr_reader.h" #include "module_io/write_HS_sparse.h" #include "module_ri/serialization_cereal.h" diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index 28a348cc08..26951e9d3c 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -48,7 +48,7 @@ AddTest( AddTest( TARGET MODULE_IO_write_istate_info_test LIBS parameter ${math_libs} base device symmetry - SOURCES write_istate_info_test.cpp ../write_istate_info.cpp ../output.cpp ../../module_cell/parallel_kpoints.cpp ../../module_cell/klist.cpp ../../module_cell/k_vector_utils.cpp + SOURCES write_istate_info_test.cpp ../write_istate_info.cpp ../output.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../../source_cell/k_vector_utils.cpp ../cif_io.cpp ) @@ -61,13 +61,13 @@ AddTest( AddTest( TARGET MODULE_IO_write_dos_pw LIBS parameter ${math_libs} base device symmetry - SOURCES write_dos_pw_test.cpp ../cal_dos.cpp ../write_dos_pw.cpp ../output.cpp ../../module_cell/parallel_kpoints.cpp ../../module_cell/klist.cpp ../nscf_fermi_surf.cpp ../../module_cell/k_vector_utils.cpp + SOURCES write_dos_pw_test.cpp ../cal_dos.cpp ../write_dos_pw.cpp ../output.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../nscf_fermi_surf.cpp ../../source_cell/k_vector_utils.cpp ) AddTest( TARGET MODULE_IO_print_info LIBS parameter ${math_libs} base device symmetry cell_info - SOURCES print_info_test.cpp ../print_info.cpp ../output.cpp ../../module_cell/klist.cpp ../../module_cell/parallel_kpoints.cpp ../../module_cell/k_vector_utils.cpp + SOURCES print_info_test.cpp ../print_info.cpp ../output.cpp ../../source_cell/klist.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/k_vector_utils.cpp ) AddTest( @@ -150,9 +150,9 @@ AddTest( ../to_qo_kernel.cpp ../to_qo_mpi.cpp ../to_qo_structures.cpp - ../../module_cell/atom_spec.cpp - ../../module_cell/parallel_kpoints.cpp - ../../module_cell/test/support/mock_unitcell.cpp + ../../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 ../orb_io.cpp ) @@ -195,7 +195,7 @@ AddTest( TARGET MODULE_IO_mulliken_test LIBS parameter base ${math_libs} device SOURCES output_mulliken_test.cpp output_mulliken_mock.cpp ../output_mulliken.cpp - ../../module_cell/cell_index.cpp + ../../source_cell/cell_index.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ../orb_io.cpp ) diff --git a/source/module_io/test/bessel_basis_test.cpp b/source/module_io/test/bessel_basis_test.cpp index 99b49c30ee..2dea789399 100644 --- a/source/module_io/test/bessel_basis_test.cpp +++ b/source/module_io/test/bessel_basis_test.cpp @@ -13,11 +13,11 @@ #include #include "../bessel_basis.h" -#include "../../module_cell/unitcell.h" +#include "../../source_cell/unitcell.h" #include "../../module_elecstate/magnetism.h" #ifdef __LCAO -#include "../../module_cell/setup_nonlocal.h" +#include "../../source_cell/setup_nonlocal.h" #endif #include "gtest/gtest.h" diff --git a/source/module_io/test/for_testing_input_conv.h b/source/module_io/test/for_testing_input_conv.h index b5c474f65b..db63e71121 100644 --- a/source/module_io/test/for_testing_input_conv.h +++ b/source/module_io/test/for_testing_input_conv.h @@ -2,8 +2,8 @@ #define INPUT_CONV_TEST_H #define private public #include "module_parameter/parameter.h" -#include "module_cell/module_symmetry/symmetry.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_symmetry/symmetry.h" +#include "source_cell/unitcell.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/module_charge/charge_mixing.h" #include "module_elecstate/occupy.h" diff --git a/source/module_io/test/for_testing_klist.h b/source/module_io/test/for_testing_klist.h index c8f6c86f05..0cf166afdc 100644 --- a/source/module_io/test/for_testing_klist.h +++ b/source/module_io/test/for_testing_klist.h @@ -3,13 +3,13 @@ #include "source_base/parallel_global.h" #include "source_basis/module_ao/ORB_gaunt_table.h" -#include "module_cell/atom_pseudo.h" -#include "module_cell/atom_spec.h" -#include "module_cell/klist.h" -#include "module_cell/parallel_kpoints.h" -#include "module_cell/pseudo.h" -#include "module_cell/setup_nonlocal.h" -#include "module_cell/unitcell.h" +#include "source_cell/atom_pseudo.h" +#include "source_cell/atom_spec.h" +#include "source_cell/klist.h" +#include "source_cell/parallel_kpoints.h" +#include "source_cell/pseudo.h" +#include "source_cell/setup_nonlocal.h" +#include "source_cell/unitcell.h" #include "module_elecstate/magnetism.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" diff --git a/source/module_io/test/output_mulliken_test.cpp b/source/module_io/test/output_mulliken_test.cpp index a400300353..5522d80191 100644 --- a/source/module_io/test/output_mulliken_test.cpp +++ b/source/module_io/test/output_mulliken_test.cpp @@ -1,7 +1,7 @@ #include "../output_mulliken.h" -#include "module_cell/cell_index.h" +#include "source_cell/cell_index.h" #include "module_io/output_dmk.h" #include "module_io/output_sk.h" diff --git a/source/module_io/test/print_info_test.cpp b/source/module_io/test/print_info_test.cpp index 31bd55b512..7c7757b3a0 100644 --- a/source/module_io/test/print_info_test.cpp +++ b/source/module_io/test/print_info_test.cpp @@ -2,9 +2,9 @@ #include "gmock/gmock.h" #define private public #include "module_parameter/parameter.h" -#include "module_cell/klist.h" -#include "module_cell/parallel_kpoints.h" -#include "module_cell/unitcell.h" +#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 "prepare_unitcell.h" diff --git a/source/module_io/test/read_wf2rho_pw_test.cpp b/source/module_io/test/read_wf2rho_pw_test.cpp index 2356b6e5db..fd61026d85 100644 --- a/source/module_io/test/read_wf2rho_pw_test.cpp +++ b/source/module_io/test/read_wf2rho_pw_test.cpp @@ -4,8 +4,8 @@ #undef __LCAO #define private public -#include "module_cell/klist.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/unitcell.h" #include "module_elecstate/module_charge/charge.h" #include "module_elecstate/module_charge/symmetry_rho.h" #include "module_hamilt_general/module_xc/xc_functional.h" diff --git a/source/module_io/test/tmp_mocks.cpp b/source/module_io/test/tmp_mocks.cpp index 57481452e3..dc5834ad63 100644 --- a/source/module_io/test/tmp_mocks.cpp +++ b/source/module_io/test/tmp_mocks.cpp @@ -1,5 +1,5 @@ -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" // constructor of Atom Atom::Atom() diff --git a/source/module_io/test/write_istate_info_test.cpp b/source/module_io/test/write_istate_info_test.cpp index 6a2ea58eed..171ecc7fbd 100644 --- a/source/module_io/test/write_istate_info_test.cpp +++ b/source/module_io/test/write_istate_info_test.cpp @@ -8,7 +8,7 @@ #include #ifdef __MPI #include "source_base/parallel_global.h" -#include "module_cell/parallel_kpoints.h" +#include "source_cell/parallel_kpoints.h" #include "mpi.h" #endif #include "../write_istate_info.h" diff --git a/source/module_io/test/write_orb_info_test.cpp b/source/module_io/test/write_orb_info_test.cpp index 62157d3976..1de493aa3a 100644 --- a/source/module_io/test/write_orb_info_test.cpp +++ b/source/module_io/test/write_orb_info_test.cpp @@ -4,7 +4,7 @@ #include "module_parameter/parameter.h" #undef private #include "module_io/write_orb_info.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "prepare_unitcell.h" #include "module_elecstate/read_pseudo.h" diff --git a/source/module_io/test_serial/nscf_band_test.cpp b/source/module_io/test_serial/nscf_band_test.cpp index be3a359f92..71adc5b2a6 100644 --- a/source/module_io/test_serial/nscf_band_test.cpp +++ b/source/module_io/test_serial/nscf_band_test.cpp @@ -1,8 +1,8 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #include "module_io/nscf_band.h" -#include "module_cell/parallel_kpoints.h" -#include "module_cell/klist.h" +#include "source_cell/parallel_kpoints.h" +#include "source_cell/klist.h" /************************************************ diff --git a/source/module_io/to_qo.h b/source/module_io/to_qo.h index 24eded85a9..f7d709aa69 100644 --- a/source/module_io/to_qo.h +++ b/source/module_io/to_qo.h @@ -3,7 +3,7 @@ #include #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_basis/module_nao/two_center_integrator.h" #include "source_base/atom_in.h" #include "source_base/vector3.h" diff --git a/source/module_io/to_wannier90.h b/source/module_io/to_wannier90.h index abd2c3abec..942c3f15aa 100644 --- a/source/module_io/to_wannier90.h +++ b/source/module_io/to_wannier90.h @@ -14,7 +14,7 @@ #include "source_base/lapack_connector.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" #include "module_psi/psi.h" #include "source_base/parallel_common.h" diff --git a/source/module_io/to_wannier90_lcao.h b/source/module_io/to_wannier90_lcao.h index f25dab39ea..4c93bea81a 100644 --- a/source/module_io/to_wannier90_lcao.h +++ b/source/module_io/to_wannier90_lcao.h @@ -17,8 +17,8 @@ #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/klist.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" diff --git a/source/module_io/to_wannier90_lcao_in_pw.h b/source/module_io/to_wannier90_lcao_in_pw.h index d4232bc746..18e61e156a 100644 --- a/source/module_io/to_wannier90_lcao_in_pw.h +++ b/source/module_io/to_wannier90_lcao_in_pw.h @@ -15,8 +15,8 @@ #include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" -#include "module_cell/klist.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/klist.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_psi/psi.h" #include "single_R_io.h" diff --git a/source/module_io/to_wannier90_pw.h b/source/module_io/to_wannier90_pw.h index bc5abcbc42..63543ee9ce 100644 --- a/source/module_io/to_wannier90_pw.h +++ b/source/module_io/to_wannier90_pw.h @@ -15,7 +15,7 @@ #include "source_base/lapack_connector.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" #include "module_psi/psi.h" diff --git a/source/module_io/unk_overlap_lcao.cpp b/source/module_io/unk_overlap_lcao.cpp index 3017e869ee..f40ca9e872 100644 --- a/source/module_io/unk_overlap_lcao.cpp +++ b/source/module_io/unk_overlap_lcao.cpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "ctime" #include "source_base/scalapack_connector.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" unkOverlap_lcao::unkOverlap_lcao() diff --git a/source/module_io/unk_overlap_lcao.h b/source/module_io/unk_overlap_lcao.h index 6bcb4070c4..f3600a1295 100644 --- a/source/module_io/unk_overlap_lcao.h +++ b/source/module_io/unk_overlap_lcao.h @@ -8,7 +8,7 @@ #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/klist.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" diff --git a/source/module_io/write_HS.hpp b/source/module_io/write_HS.hpp index aad753eabe..03cfe29d1d 100644 --- a/source/module_io/write_HS.hpp +++ b/source/module_io/write_HS.hpp @@ -3,7 +3,7 @@ #include "module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/filename.h" // use filename_output function diff --git a/source/module_io/write_HS_R.h b/source/module_io/write_HS_R.h index e161c67858..5201126ab7 100644 --- a/source/module_io/write_HS_R.h +++ b/source/module_io/write_HS_R.h @@ -3,7 +3,7 @@ #include "source_base/matrix.h" #include "source_basis/module_nao/two_center_bundle.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_io/write_dos_lcao.h b/source/module_io/write_dos_lcao.h index 6f6e39e61b..dee363b95e 100644 --- a/source/module_io/write_dos_lcao.h +++ b/source/module_io/write_dos_lcao.h @@ -2,7 +2,7 @@ #define WRITE_DOS_LCAO_H #include "source_base/matrix.h" // use matrix -#include "module_cell/klist.h" // use K_Vectors +#include "source_cell/klist.h" // use K_Vectors #include "module_psi/psi.h" // use psi::Psi #include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt #include "source_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals diff --git a/source/module_io/write_dos_pw.h b/source/module_io/write_dos_pw.h index 1d4a9cc57c..2bb5d4ab73 100644 --- a/source/module_io/write_dos_pw.h +++ b/source/module_io/write_dos_pw.h @@ -2,8 +2,8 @@ #define WRITE_DOS_PW_H #include "source_base/matrix.h" -#include "module_cell/unitcell.h" -#include "module_cell/klist.h" +#include "source_cell/unitcell.h" +#include "source_cell/klist.h" #include "module_elecstate/fp_energy.h" namespace ModuleIO diff --git a/source/module_io/write_elecstat_pot.h b/source/module_io/write_elecstat_pot.h index e815ecec9f..750ca86992 100644 --- a/source/module_io/write_elecstat_pot.h +++ b/source/module_io/write_elecstat_pot.h @@ -1,7 +1,7 @@ #ifndef POTENTIAL_IO_H #define POTENTIAL_IO_H #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_elecstate/module_charge/charge.h" #include "module_hamilt_general/module_surchem/surchem.h" diff --git a/source/module_io/write_elf.h b/source/module_io/write_elf.h index 77d3ae27ea..c59009639f 100644 --- a/source/module_io/write_elf.h +++ b/source/module_io/write_elf.h @@ -1,7 +1,7 @@ #ifndef WRITE_ELF_H #define WRITE_ELF_H #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_basis/module_pw/pw_basis.h" #include "module_elecstate/module_charge/charge.h" diff --git a/source/module_io/write_istate_info.h b/source/module_io/write_istate_info.h index 279f8c8217..50eb315793 100644 --- a/source/module_io/write_istate_info.h +++ b/source/module_io/write_istate_info.h @@ -1,8 +1,8 @@ #ifndef WRITE_ISTATE_INFO_H #define WRITE_ISTATE_INFO_H #include "source_base/matrix.h" -#include "module_cell/klist.h" -#include "module_cell/parallel_kpoints.h" +#include "source_cell/klist.h" +#include "source_cell/parallel_kpoints.h" namespace ModuleIO { diff --git a/source/module_io/write_orb_info.cpp b/source/module_io/write_orb_info.cpp index 48ede9452b..69da61a282 100644 --- a/source/module_io/write_orb_info.cpp +++ b/source/module_io/write_orb_info.cpp @@ -2,7 +2,7 @@ #include "module_parameter/parameter.h" #include "source_base/name_angular.h" -#include "module_cell/atom_spec.h" +#include "source_cell/atom_spec.h" void ModuleIO::write_orb_info(const UnitCell* ucell) { diff --git a/source/module_io/write_orb_info.h b/source/module_io/write_orb_info.h index d996b394e4..c759a3b2d8 100644 --- a/source/module_io/write_orb_info.h +++ b/source/module_io/write_orb_info.h @@ -1,6 +1,6 @@ #ifndef WRITE_ORB_INFO #define WRITE_ORB_INFO -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace ModuleIO { diff --git a/source/module_io/write_pao.h b/source/module_io/write_pao.h index 40cee0db34..7c188aaaa4 100644 --- a/source/module_io/write_pao.h +++ b/source/module_io/write_pao.h @@ -1,4 +1,4 @@ -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace ModuleIO { /** diff --git a/source/module_io/write_proj_band_lcao.cpp b/source/module_io/write_proj_band_lcao.cpp index a2efb276c7..21dddc051c 100644 --- a/source/module_io/write_proj_band_lcao.cpp +++ b/source/module_io/write_proj_band_lcao.cpp @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "write_orb_info.h" #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" diff --git a/source/module_io/write_proj_band_lcao.h b/source/module_io/write_proj_band_lcao.h index 3be167d62d..5e711e5ba3 100644 --- a/source/module_io/write_proj_band_lcao.h +++ b/source/module_io/write_proj_band_lcao.h @@ -1,9 +1,9 @@ #ifndef WRITE_PROJ_BAND_LCAO_H #define WRITE_PROJ_BAND_LCAO_H #include "source_basis/module_ao/ORB_read.h" -#include "module_cell/klist.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/klist.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" #include "module_elecstate/elecstate.h" #include "module_psi/psi.h" #include "module_hamilt_general/hamilt.h" diff --git a/source/module_io/write_vxc_lip.hpp b/source/module_io/write_vxc_lip.hpp index 288c470be0..3d864ab69a 100644 --- a/source/module_io/write_vxc_lip.hpp +++ b/source/module_io/write_vxc_lip.hpp @@ -5,8 +5,8 @@ #include "source_base/module_container/base/third_party/blas.h" #include "module_hamilt_pw/hamilt_pwdft/operator_pw/veff_pw.h" #include "module_psi/psi.h" -#include "module_cell/unitcell.h" -#include "module_cell/klist.h" +#include "source_cell/unitcell.h" +#include "source_cell/klist.h" #include "module_elecstate/module_pot/potential_new.h" #include "module_io/write_HS.h" #include "module_io/filename.h" // use filename_output function diff --git a/source/module_io/write_wfc_pw.h b/source/module_io/write_wfc_pw.h index 78652d2eb0..878952fcaf 100644 --- a/source/module_io/write_wfc_pw.h +++ b/source/module_io/write_wfc_pw.h @@ -1,7 +1,7 @@ #ifndef WRITE_WFC_PW_H #define WRITE_WFC_PW_H #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_psi/psi.h" namespace ModuleIO diff --git a/source/module_io/write_wfc_r.h b/source/module_io/write_wfc_r.h index dab59f2de3..574a25ace1 100644 --- a/source/module_io/write_wfc_r.h +++ b/source/module_io/write_wfc_r.h @@ -12,7 +12,7 @@ #include "source_base/complexmatrix.h" #include "source_base/vector3.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_psi/psi.h" namespace ModuleIO diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp index fa20c3daa5..1e09216303 100644 --- a/source/module_lr/esolver_lrtd_lcao.cpp +++ b/source/module_lr/esolver_lrtd_lcao.cpp @@ -11,7 +11,7 @@ #include "module_io/read_wfc_nao.h" #include "module_io/cube_io.h" #include "module_io/print_info.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "module_lr/utils/lr_util_print.h" #include "source_base/scalapack_connector.h" #include "module_parameter/parameter.h" diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h index e8eec3f9aa..dc2e7b2784 100644 --- a/source/module_lr/esolver_lrtd_lcao.h +++ b/source/module_lr/esolver_lrtd_lcao.h @@ -1,7 +1,7 @@ #pragma once #include "source_esolver/esolver_fp.h" #include "module_parameter/input_parameter.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_general/hamilt.h" #include "module_elecstate/elecstate.h" #include "module_hamilt_general/hamilt.h" diff --git a/source/module_lr/lr_spectrum.h b/source/module_lr/lr_spectrum.h index 779e2a69f1..82d8b51025 100644 --- a/source/module_lr/lr_spectrum.h +++ b/source/module_lr/lr_spectrum.h @@ -1,5 +1,5 @@ #pragma once -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_lr/utils/gint_template.h" #include "module_psi/psi.h" #include "module_elecstate/module_dm/density_matrix.h" diff --git a/source/module_lr/operator_casida/operator_lr_hxc.h b/source/module_lr/operator_casida/operator_lr_hxc.h index e602d679e1..090c0106d2 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.h +++ b/source/module_lr/operator_casida/operator_lr_hxc.h @@ -1,5 +1,5 @@ #pragma once -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_general/operator.h" #include "module_lr/utils/gint_template.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" diff --git a/source/module_lr/potentials/xc_kernel.h b/source/module_lr/potentials/xc_kernel.h index 69d9febe87..d158044539 100644 --- a/source/module_lr/potentials/xc_kernel.h +++ b/source/module_lr/potentials/xc_kernel.h @@ -1,6 +1,6 @@ #pragma once #include "source_basis/module_pw/pw_basis.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/parallel_grid.h" #include "module_elecstate/module_charge/charge.h" #define CREF(x) const std::vector& x = x##_; diff --git a/source/module_lr/ri_benchmark/ri_benchmark.h b/source/module_lr/ri_benchmark/ri_benchmark.h index 354566411b..02bfb3879a 100644 --- a/source/module_lr/ri_benchmark/ri_benchmark.h +++ b/source/module_lr/ri_benchmark/ri_benchmark.h @@ -1,6 +1,6 @@ #ifdef __EXX #pragma once -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_psi/psi.h" #include diff --git a/source/module_lr/utils/lr_util.hpp b/source/module_lr/utils/lr_util.hpp index b599a1a3cd..27d62784af 100644 --- a/source/module_lr/utils/lr_util.hpp +++ b/source/module_lr/utils/lr_util.hpp @@ -2,7 +2,7 @@ #include #include "lr_util.h" #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_base/constants.h" #include "module_hamilt_general/module_xc/xc_functional.h" namespace LR_Util diff --git a/source/module_md/md_base.cpp b/source/module_md/md_base.cpp index c646f4873f..96bdbd8cb2 100644 --- a/source/module_md/md_base.cpp +++ b/source/module_md/md_base.cpp @@ -4,7 +4,7 @@ #include "mpi.h" #endif #include "module_io/print_info.h" -#include "module_cell/update_cell.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) { my_rank = param_in.globalv.myrank; diff --git a/source/module_md/msst.cpp b/source/module_md/msst.cpp index c055b31371..51a6c5eafd 100644 --- a/source/module_md/msst.cpp +++ b/source/module_md/msst.cpp @@ -1,6 +1,6 @@ #include "msst.h" -#include "module_cell/update_cell.h" +#include "source_cell/update_cell.h" #include "md_func.h" #ifdef __MPI #include "mpi.h" diff --git a/source/module_md/nhchain.cpp b/source/module_md/nhchain.cpp index ae200aa239..460becf56c 100644 --- a/source/module_md/nhchain.cpp +++ b/source/module_md/nhchain.cpp @@ -5,7 +5,7 @@ #include "mpi.h" #endif #include "source_base/timer.h" -#include "module_cell/update_cell.h" +#include "source_cell/update_cell.h" Nose_Hoover::Nose_Hoover(const Parameter& param_in, UnitCell& unit_in) : MD_base(param_in, unit_in) { const double unit_transform = ModuleBase::HARTREE_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8; diff --git a/source/module_md/run_md.cpp b/source/module_md/run_md.cpp index dc083c603b..c06ecf1ad2 100644 --- a/source/module_md/run_md.cpp +++ b/source/module_md/run_md.cpp @@ -10,8 +10,8 @@ #include "msst.h" #include "nhchain.h" #include "verlet.h" -#include "module_cell/update_cell.h" -#include "module_cell/print_cell.h" +#include "source_cell/update_cell.h" +#include "source_cell/print_cell.h" namespace Run_MD { diff --git a/source/module_md/test/CMakeLists.txt b/source/module_md/test/CMakeLists.txt index 3224e2abde..7ed091506c 100644 --- a/source/module_md/test/CMakeLists.txt +++ b/source/module_md/test/CMakeLists.txt @@ -3,22 +3,22 @@ add_definitions(-D__NORMAL) list(APPEND depend_files ../md_func.cpp - ../../module_cell/unitcell.cpp - ../../module_cell/update_cell.cpp - ../../module_cell/bcast_cell.cpp - ../../module_cell/print_cell.cpp - ../../module_cell/atom_spec.cpp - ../../module_cell/read_stru.cpp - ../../module_cell/read_atom_species.cpp - ../../module_cell/atom_pseudo.cpp - ../../module_cell/read_atoms.cpp - ../../module_cell/pseudo.cpp - ../../module_cell/read_pp.cpp - ../../module_cell/read_pp_complete.cpp - ../../module_cell/read_pp_upf100.cpp - ../../module_cell/read_pp_upf201.cpp - ../../module_cell/read_pp_vwr.cpp - ../../module_cell/read_pp_blps.cpp + ../../source_cell/unitcell.cpp + ../../source_cell/update_cell.cpp + ../../source_cell/bcast_cell.cpp + ../../source_cell/print_cell.cpp + ../../source_cell/atom_spec.cpp + ../../source_cell/read_stru.cpp + ../../source_cell/read_atom_species.cpp + ../../source_cell/atom_pseudo.cpp + ../../source_cell/read_atoms.cpp + ../../source_cell/pseudo.cpp + ../../source_cell/read_pp.cpp + ../../source_cell/read_pp_complete.cpp + ../../source_cell/read_pp_upf100.cpp + ../../source_cell/read_pp_upf201.cpp + ../../source_cell/read_pp_vwr.cpp + ../../source_cell/read_pp_blps.cpp ../../source_base/matrix3.cpp ../../source_base/matrix.cpp ../../source_base/timer.cpp @@ -40,10 +40,10 @@ list(APPEND depend_files ../../source_base/libm/branred.cpp ../../source_base/libm/sincos.cpp ../../source_base/math_integral.cpp - ../../module_cell/module_neighbor/sltk_atom_arrange.cpp - ../../module_cell/module_neighbor/sltk_atom.cpp - ../../module_cell/module_neighbor/sltk_grid.cpp - ../../module_cell/module_neighbor/sltk_grid_driver.cpp + ../../source_cell/module_neighbor/sltk_atom_arrange.cpp + ../../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 @@ -106,7 +106,7 @@ AddTest( SOURCES msst_test.cpp ../md_base.cpp ../msst.cpp - ../../module_cell/update_cell.cpp + ../../source_cell/update_cell.cpp ../../module_io/output.cpp ${depend_files} ) diff --git a/source/module_md/test/setcell.h b/source/module_md/test/setcell.h index 4087634523..338471be06 100644 --- a/source/module_md/test/setcell.h +++ b/source/module_md/test/setcell.h @@ -4,9 +4,9 @@ #ifndef SETCELL_H #define SETCELL_H -#include "module_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/unitcell.h" #include "module_parameter/parameter.h" Magnetism::Magnetism() diff --git a/source/module_psi/psi_initializer.h b/source/module_psi/psi_initializer.h index 4a383d9d2d..01dbe11fff 100644 --- a/source/module_psi/psi_initializer.h +++ b/source/module_psi/psi_initializer.h @@ -14,7 +14,7 @@ #endif #include "source_base/macros.h" #include "source_base/parallel_global.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include /* diff --git a/source/module_psi/psi_initializer_atomic_random.h b/source/module_psi/psi_initializer_atomic_random.h index 4055819fcc..963f2736f4 100644 --- a/source/module_psi/psi_initializer_atomic_random.h +++ b/source/module_psi/psi_initializer_atomic_random.h @@ -1,6 +1,6 @@ #ifndef PSI_INITIALIZER_ATOMIC_RANDOM_H #define PSI_INITIALIZER_ATOMIC_RANDOM_H -#include "module_cell/parallel_kpoints.h" +#include "source_cell/parallel_kpoints.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "psi_initializer_atomic.h" diff --git a/source/module_psi/psi_initializer_file.cpp b/source/module_psi/psi_initializer_file.cpp index d2c3b14e80..56bb4a5768 100644 --- a/source/module_psi/psi_initializer_file.cpp +++ b/source/module_psi/psi_initializer_file.cpp @@ -1,7 +1,7 @@ #include "psi_initializer_file.h" #include "source_base/timer.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_io/read_wfc_pw.h" #include "module_io/filename.h" #include "module_parameter/parameter.h" diff --git a/source/module_psi/psi_initializer_nao_random.h b/source/module_psi/psi_initializer_nao_random.h index b4d533cea6..6a9fedbfc4 100644 --- a/source/module_psi/psi_initializer_nao_random.h +++ b/source/module_psi/psi_initializer_nao_random.h @@ -1,6 +1,6 @@ #ifndef PSI_INITIALIZER_NAO_RANDOM_H #define PSI_INITIALIZER_NAO_RANDOM_H -#include "module_cell/parallel_kpoints.h" +#include "source_cell/parallel_kpoints.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" #include "psi_initializer_nao.h" diff --git a/source/module_psi/psi_initializer_random.cpp b/source/module_psi/psi_initializer_random.cpp index 6e9bb37984..6ba0c43733 100644 --- a/source/module_psi/psi_initializer_random.cpp +++ b/source/module_psi/psi_initializer_random.cpp @@ -4,7 +4,7 @@ #endif #include "source_base/parallel_global.h" #include "source_base/timer.h" -#include "module_cell/parallel_kpoints.h" +#include "source_cell/parallel_kpoints.h" #include "module_parameter/parameter.h" template diff --git a/source/module_psi/test/CMakeLists.txt b/source/module_psi/test/CMakeLists.txt index 234d0783a6..ebeb69b65e 100644 --- a/source/module_psi/test/CMakeLists.txt +++ b/source/module_psi/test/CMakeLists.txt @@ -13,9 +13,9 @@ AddTest( SOURCES psi_initializer_unit_test.cpp ../../module_hamilt_pw/hamilt_pwdft/soc.cpp - ../../module_cell/atom_spec.cpp - ../../module_cell/parallel_kpoints.cpp - ../../module_cell/test/support/mock_unitcell.cpp + ../../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 diff --git a/source/module_psi/test/psi_initializer_unit_test.cpp b/source/module_psi/test/psi_initializer_unit_test.cpp index b5b4180b2d..f81fe0fd8b 100644 --- a/source/module_psi/test/psi_initializer_unit_test.cpp +++ b/source/module_psi/test/psi_initializer_unit_test.cpp @@ -9,7 +9,7 @@ #include "../psi_initializer_nao_random.h" #include "../psi_initializer_random.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" /* ========================= diff --git a/source/module_rdmft/rdmft.cpp b/source/module_rdmft/rdmft.cpp index 9d320f67db..b69e6535ee 100644 --- a/source/module_rdmft/rdmft.cpp +++ b/source/module_rdmft/rdmft.cpp @@ -8,7 +8,7 @@ #include "source_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "source_base/parallel_reduce.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" #include diff --git a/source/module_rdmft/rdmft.h b/source/module_rdmft/rdmft.h index df82d46daf..915ca6a7bd 100644 --- a/source/module_rdmft/rdmft.h +++ b/source/module_rdmft/rdmft.h @@ -12,7 +12,7 @@ #include "source_base/parallel_2d.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "module_cell/unitcell.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_basis/module_ao/ORB_read.h" diff --git a/source/module_rdmft/rdmft_tools.h b/source/module_rdmft/rdmft_tools.h index b092ec3052..bed7ab9b4d 100644 --- a/source/module_rdmft/rdmft_tools.h +++ b/source/module_rdmft/rdmft_tools.h @@ -7,8 +7,8 @@ #include "module_psi/psi.h" #include "source_base/matrix.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_cell/unitcell.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 "module_elecstate/module_pot/potential_new.h" diff --git a/source/module_relax/bfgs.cpp b/source/module_relax/bfgs.cpp index d1fb10abe6..ff11659449 100644 --- a/source/module_relax/bfgs.cpp +++ b/source/module_relax/bfgs.cpp @@ -3,8 +3,8 @@ #include "source_base/matrix3.h" #include "module_parameter/parameter.h" #include "ions_move_basic.h" -#include "module_cell/update_cell.h" -#include "module_cell/print_cell.h" // lanshuyue add 2025-06-19 +#include "source_cell/update_cell.h" +#include "source_cell/print_cell.h" // lanshuyue add 2025-06-19 //! initialize H0、H、pos0、force0、force void BFGS::allocate(const int _size) diff --git a/source/module_relax/bfgs.h b/source/module_relax/bfgs.h index aff05ccc8b..e4537e495f 100644 --- a/source/module_relax/bfgs.h +++ b/source/module_relax/bfgs.h @@ -8,7 +8,7 @@ #include"source_base/lapack_connector.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "matrix_methods.h" class BFGS diff --git a/source/module_relax/ions_move_basic.cpp b/source/module_relax/ions_move_basic.cpp index d88a83343c..8db5e59c22 100644 --- a/source/module_relax/ions_move_basic.cpp +++ b/source/module_relax/ions_move_basic.cpp @@ -3,8 +3,8 @@ #include "module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_cell/update_cell.h" -#include "module_cell/print_cell.h" +#include "source_cell/update_cell.h" +#include "source_cell/print_cell.h" int Ions_Move_Basic::dim = 0; bool Ions_Move_Basic::converged = false; double Ions_Move_Basic::largest_grad = 0.0; diff --git a/source/module_relax/ions_move_basic.h b/source/module_relax/ions_move_basic.h index 2be561cc27..f6966d2d17 100644 --- a/source/module_relax/ions_move_basic.h +++ b/source/module_relax/ions_move_basic.h @@ -2,7 +2,7 @@ #define IONS_MOVE_BASIC_H #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace Ions_Move_Basic { diff --git a/source/module_relax/ions_move_bfgs.h b/source/module_relax/ions_move_bfgs.h index 0f5cf9adc2..a9c030b020 100644 --- a/source/module_relax/ions_move_bfgs.h +++ b/source/module_relax/ions_move_bfgs.h @@ -3,7 +3,7 @@ #include "bfgs_basic.h" #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class Ions_Move_BFGS : public BFGS_Basic { public: diff --git a/source/module_relax/ions_move_cg.h b/source/module_relax/ions_move_cg.h index 5bf764aaae..d143902486 100644 --- a/source/module_relax/ions_move_cg.h +++ b/source/module_relax/ions_move_cg.h @@ -2,7 +2,7 @@ #define IONS_MOVE_CG_H #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class Ions_Move_CG { public: diff --git a/source/module_relax/ions_move_sd.h b/source/module_relax/ions_move_sd.h index 4fb92f0dda..2b0e093cb4 100644 --- a/source/module_relax/ions_move_sd.h +++ b/source/module_relax/ions_move_sd.h @@ -2,7 +2,7 @@ #define IONS_MOVE_SD_H #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class Ions_Move_SD { public: diff --git a/source/module_relax/lattice_change_basic.h b/source/module_relax/lattice_change_basic.h index 0e60515f7a..263c7bd5ca 100644 --- a/source/module_relax/lattice_change_basic.h +++ b/source/module_relax/lattice_change_basic.h @@ -2,7 +2,7 @@ #define LATTICE_CHANGE_BASIC_H #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace Lattice_Change_Basic { diff --git a/source/module_relax/lattice_change_cg.h b/source/module_relax/lattice_change_cg.h index 26b32da539..3a6e724637 100644 --- a/source/module_relax/lattice_change_cg.h +++ b/source/module_relax/lattice_change_cg.h @@ -2,7 +2,7 @@ #define LATTICE_CHANGE_CG_H #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class Lattice_Change_CG { diff --git a/source/module_relax/lbfgs.cpp b/source/module_relax/lbfgs.cpp index edf6371187..75351ef79a 100644 --- a/source/module_relax/lbfgs.cpp +++ b/source/module_relax/lbfgs.cpp @@ -3,7 +3,7 @@ #include "source_base/matrix3.h" #include "module_parameter/parameter.h" #include "ions_move_basic.h" -#include "module_cell/update_cell.h" +#include "source_cell/update_cell.h" void LBFGS::allocate(const int _size) // initialize H0、H、pos0、force0、force { diff --git a/source/module_relax/lbfgs.h b/source/module_relax/lbfgs.h index 7d9573d8d7..15b077fc6e 100644 --- a/source/module_relax/lbfgs.h +++ b/source/module_relax/lbfgs.h @@ -10,7 +10,7 @@ //#include "line_search.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_esolver/esolver.h" #include "source_esolver/esolver_ks.h" diff --git a/source/module_relax/relax_driver.cpp b/source/module_relax/relax_driver.cpp index 449bda9c32..6b203312ca 100644 --- a/source/module_relax/relax_driver.cpp +++ b/source/module_relax/relax_driver.cpp @@ -9,7 +9,7 @@ #include "module_io/read_exit_file.h" #include "module_io/write_wfc_r.h" #include "module_parameter/parameter.h" -#include "module_cell/print_cell.h" +#include "source_cell/print_cell.h" void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& ucell) { diff --git a/source/module_relax/relax_driver.h b/source/module_relax/relax_driver.h index bbbf11808c..ee92df3e70 100644 --- a/source/module_relax/relax_driver.h +++ b/source/module_relax/relax_driver.h @@ -1,7 +1,7 @@ #ifndef RELAX_DRIVER_H #define RELAX_DRIVER_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_esolver/esolver.h" #include "source_esolver/esolver_ks.h" #include "relax_sync.h" diff --git a/source/module_relax/relax_nsync.cpp b/source/module_relax/relax_nsync.cpp index 723013fe25..e3a164babc 100644 --- a/source/module_relax/relax_nsync.cpp +++ b/source/module_relax/relax_nsync.cpp @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "module_parameter/parameter.h" -#include "module_cell/update_cell.h" +#include "source_cell/update_cell.h" void Relax_old::init_relax(const int& natom) { // Geometry optimization algorithm setup. diff --git a/source/module_relax/relax_nsync.h b/source/module_relax/relax_nsync.h index af75bf782b..7c42475383 100644 --- a/source/module_relax/relax_nsync.h +++ b/source/module_relax/relax_nsync.h @@ -3,7 +3,7 @@ #include "ions_move_methods.h" #include "lattice_change_methods.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_esolver/esolver.h" #include "source_esolver/esolver_ks.h" diff --git a/source/module_relax/relax_sync.cpp b/source/module_relax/relax_sync.cpp index 9903f8f7aa..7f06994f88 100644 --- a/source/module_relax/relax_sync.cpp +++ b/source/module_relax/relax_sync.cpp @@ -4,8 +4,8 @@ #include "source_base/matrix3.h" #include "source_base/parallel_common.h" #include "source_base/tool_title.h" -#include "module_cell/update_cell.h" -#include "module_cell/print_cell.h" +#include "source_cell/update_cell.h" +#include "source_cell/print_cell.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "module_relax/ions_move_basic.h" diff --git a/source/module_relax/relax_sync.h b/source/module_relax/relax_sync.h index cf37bfd336..b263129913 100644 --- a/source/module_relax/relax_sync.h +++ b/source/module_relax/relax_sync.h @@ -6,7 +6,7 @@ #include "line_search.h" #include "source_base/matrix.h" #include "source_base/matrix3.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class Relax { diff --git a/source/module_relax/test/CMakeLists.txt b/source/module_relax/test/CMakeLists.txt index ab605957ca..cd4c61a7a1 100644 --- a/source/module_relax/test/CMakeLists.txt +++ b/source/module_relax/test/CMakeLists.txt @@ -19,14 +19,14 @@ 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 - ../../module_cell/update_cell.cpp ../../module_cell/print_cell.cpp ../../module_cell/bcast_cell.cpp ../../module_io/output.cpp + ../../source_cell/update_cell.cpp ../../source_cell/print_cell.cpp ../../source_cell/bcast_cell.cpp ../../module_io/output.cpp LIBS parameter ${math_libs} ) list(APPEND cell_source_files - ../../module_cell/update_cell.cpp - ../../module_cell/bcast_cell.cpp - ../../module_cell/print_cell.cpp + ../../source_cell/update_cell.cpp + ../../source_cell/bcast_cell.cpp + ../../source_cell/print_cell.cpp ../../module_io/output.cpp ) AddTest( diff --git a/source/module_relax/test/bfgs_test.cpp b/source/module_relax/test/bfgs_test.cpp index 1f96c7b383..26cfbaf9b1 100644 --- a/source/module_relax/test/bfgs_test.cpp +++ b/source/module_relax/test/bfgs_test.cpp @@ -1,7 +1,7 @@ #include #include "for_test.h" #include "module_relax/bfgs.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_base/matrix.h" #include "module_relax/ions_move_basic.h" #include "module_relax/matrix_methods.h" diff --git a/source/module_relax/test/for_test.h b/source/module_relax/test/for_test.h index 3ecde19a5b..004d7da052 100644 --- a/source/module_relax/test/for_test.h +++ b/source/module_relax/test/for_test.h @@ -1,7 +1,7 @@ #ifndef TEST_RELAX_OLD_H #define TEST_RELAX_OLD_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" UnitCell::UnitCell() { diff --git a/source/module_relax/test/relax_test.cpp b/source/module_relax/test/relax_test.cpp index 6be4bda257..2dcac10069 100644 --- a/source/module_relax/test/relax_test.cpp +++ b/source/module_relax/test/relax_test.cpp @@ -4,7 +4,7 @@ #include "module_parameter/parameter.h" #undef private #include "../relax_sync.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "relax_test.h" #include diff --git a/source/module_ri/ABFs_Construct-PCA.h b/source/module_ri/ABFs_Construct-PCA.h index 7489af7f35..dc97adda8d 100644 --- a/source/module_ri/ABFs_Construct-PCA.h +++ b/source/module_ri/ABFs_Construct-PCA.h @@ -2,7 +2,7 @@ #define ABFS_CONSTRUCT_PCA_H #include "../source_basis/module_ao/ORB_read.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include diff --git a/source/module_ri/Matrix_Orbs11.h b/source/module_ri/Matrix_Orbs11.h index bca1ff3c2e..027e134995 100644 --- a/source/module_ri/Matrix_Orbs11.h +++ b/source/module_ri/Matrix_Orbs11.h @@ -12,7 +12,7 @@ #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 "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include #include diff --git a/source/module_ri/Matrix_Orbs21.h b/source/module_ri/Matrix_Orbs21.h index 3e55318fd9..aba491c54a 100644 --- a/source/module_ri/Matrix_Orbs21.h +++ b/source/module_ri/Matrix_Orbs21.h @@ -11,7 +11,7 @@ #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 "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include #include diff --git a/source/module_ri/Matrix_Orbs22.h b/source/module_ri/Matrix_Orbs22.h index 1fc6cb2872..9c7fbbe036 100644 --- a/source/module_ri/Matrix_Orbs22.h +++ b/source/module_ri/Matrix_Orbs22.h @@ -11,7 +11,7 @@ #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 "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include diff --git a/source/module_ri/RI_2D_Comm.cpp b/source/module_ri/RI_2D_Comm.cpp index 9a156a7171..a1c38cabeb 100644 --- a/source/module_ri/RI_2D_Comm.cpp +++ b/source/module_ri/RI_2D_Comm.cpp @@ -6,7 +6,7 @@ #include "RI_2D_Comm.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include #include diff --git a/source/module_ri/RI_2D_Comm.h b/source/module_ri/RI_2D_Comm.h index f948a5e735..f8f2fde7a7 100644 --- a/source/module_ri/RI_2D_Comm.h +++ b/source/module_ri/RI_2D_Comm.h @@ -8,7 +8,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include diff --git a/source/module_ri/exx_abfs-construct_orbs.h b/source/module_ri/exx_abfs-construct_orbs.h index 28c0a21b67..3720b33369 100644 --- a/source/module_ri/exx_abfs-construct_orbs.h +++ b/source/module_ri/exx_abfs-construct_orbs.h @@ -4,7 +4,7 @@ #include "exx_abfs.h" #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "../source_basis/module_ao/ORB_atomic_lm.h" class LCAO_Orbitals; diff --git a/source/module_ri/exx_abfs-io.h b/source/module_ri/exx_abfs-io.h index 93ca67add6..aebdd9fe89 100644 --- a/source/module_ri/exx_abfs-io.h +++ b/source/module_ri/exx_abfs-io.h @@ -8,7 +8,7 @@ #include "../source_basis/module_ao/ORB_atomic_lm.h" #include "../source_base/matrix.h" #include "../source_base/element_basis_index.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #ifdef __MPI #include "mpi.h" #endif diff --git a/source/module_ri/exx_abfs-jle.h b/source/module_ri/exx_abfs-jle.h index 7c6266b606..84a9b6b355 100644 --- a/source/module_ri/exx_abfs-jle.h +++ b/source/module_ri/exx_abfs-jle.h @@ -4,7 +4,7 @@ #include "exx_abfs.h" #include -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "../source_basis/module_ao/ORB_read.h" class Exx_Abfs::Jle diff --git a/source/module_ri/exx_lip.hpp b/source/module_ri/exx_lip.hpp index e0b278be7d..3b97c0e724 100644 --- a/source/module_ri/exx_lip.hpp +++ b/source/module_ri/exx_lip.hpp @@ -12,14 +12,14 @@ #include "source_base/global_function.h" #include "source_base/vector3.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.h" #include "source_base/lapack_connector.h" #include "source_base/parallel_global.h" #include "module_parameter/parameter.h" #include "module_elecstate/elecstate.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" #include "module_psi/psi_init.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "source_base/tool_title.h" diff --git a/source/module_ri/exx_opt_orb.h b/source/module_ri/exx_opt_orb.h index 5a48b5256d..de85a11541 100644 --- a/source/module_ri/exx_opt_orb.h +++ b/source/module_ri/exx_opt_orb.h @@ -3,7 +3,7 @@ #include "../source_base/matrix.h" #include "../source_base/element_basis_index.h" -#include "module_cell/klist.h" +#include "source_cell/klist.h" #include "source_basis/module_ao/ORB_read.h" #include #include diff --git a/source/module_ri/module_exx_symmetry/irreducible_sector.h b/source/module_ri/module_exx_symmetry/irreducible_sector.h index 84b2d31909..8d9e3c71bf 100644 --- a/source/module_ri/module_exx_symmetry/irreducible_sector.h +++ b/source/module_ri/module_exx_symmetry/irreducible_sector.h @@ -4,9 +4,9 @@ #include #include "source_base/abfs-vector3_order.h" #include "source_base/matrix3.h" -#include "module_cell/unitcell.h" -#include "module_cell/module_symmetry/symmetry.h" -#include "module_cell/klist.h" +#include "source_cell/unitcell.h" +#include "source_cell/module_symmetry/symmetry.h" +#include "source_cell/klist.h" namespace ModuleSymmetry { diff --git a/source/module_ri/module_exx_symmetry/symmetry_rotation.h b/source/module_ri/module_exx_symmetry/symmetry_rotation.h index 29f584738e..8cd1946003 100644 --- a/source/module_ri/module_exx_symmetry/symmetry_rotation.h +++ b/source/module_ri/module_exx_symmetry/symmetry_rotation.h @@ -3,7 +3,7 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" namespace ModuleSymmetry { diff --git a/source/source_base/test/global_function_test.cpp b/source/source_base/test/global_function_test.cpp index 05d4d70877..00b601136e 100644 --- a/source/source_base/test/global_function_test.cpp +++ b/source/source_base/test/global_function_test.cpp @@ -565,7 +565,7 @@ TEST_F(GlobalFunctionTest, ReadValue) int tmp_int = 0; double tmp_double = 0.0; std::string tmp_string; - // source/module_cell/read_atoms.cpp line 153:154 + // source/source_cell/read_atoms.cpp line 153:154 ModuleBase::GlobalFunc::READ_VALUE(ifs, tmp_int); ModuleBase::GlobalFunc::READ_VALUE(ifs, tmp_double); ModuleBase::GlobalFunc::READ_VALUE(ifs, tmp_string); diff --git a/source/source_basis/module_ao/test/ORB_atomic_lm_test.cpp b/source/source_basis/module_ao/test/ORB_atomic_lm_test.cpp index ed564b4ee0..7ddca6d505 100644 --- a/source/source_basis/module_ao/test/ORB_atomic_lm_test.cpp +++ b/source/source_basis/module_ao/test/ORB_atomic_lm_test.cpp @@ -132,7 +132,7 @@ void NumericalOrbitalLmTest::SetUp() { // In normal ABACUS calculation, dk, nk & dr_uniform // are retrieved from the LCAO_Orbitals object, - // see setupNonlocal() in module_cell/setup_nonlocal.cpp. + // see setupNonlocal() in source_cell/setup_nonlocal.cpp. // Here we just provide some reasonable values. dk_ = 0.01; dr_uniform_ = 0.001; diff --git a/source/source_basis/module_ao/test/ORB_nonlocal_lm_test.cpp b/source/source_basis/module_ao/test/ORB_nonlocal_lm_test.cpp index 947bdb69b3..7a6cd2edcf 100644 --- a/source/source_basis/module_ao/test/ORB_nonlocal_lm_test.cpp +++ b/source/source_basis/module_ao/test/ORB_nonlocal_lm_test.cpp @@ -102,7 +102,7 @@ void NumericalNonlocalLmTest::SetUp() { // In normal ABACUS calculation, dk, nk & dr_uniform // are retrieved from the LCAO_Orbitals object, - // see setupNonlocal() in module_cell/setup_nonlocal.cpp. + // see setupNonlocal() in source_cell/setup_nonlocal.cpp. // Here we just provide some reasonable values. dk_ = 0.01; dr_uniform_ = 0.001; @@ -121,7 +121,7 @@ void NumericalNonlocalLmTest::SetUp() { std::ifstream ifs(upf_file); - // see read_pseudo_upf201 in module_cell/read_pp_upf201.cpp + // see read_pseudo_upf201 in source_cell/read_pp_upf201.cpp // the following code only works for UPF files of version 2.0.1 //----------- read header ------------ diff --git a/source/source_basis/module_ao/test/ORB_read_test.cpp b/source/source_basis/module_ao/test/ORB_read_test.cpp index dcba00f313..78f137a62b 100644 --- a/source/source_basis/module_ao/test/ORB_read_test.cpp +++ b/source/source_basis/module_ao/test/ORB_read_test.cpp @@ -85,7 +85,7 @@ void LcaoOrbitalsTest::SetUp() { void LcaoOrbitalsTest::lcao_read() { - // see UnitCell::read_atom_species in module_cell/read_atoms.cpp + // see UnitCell::read_atom_species in source_cell/read_atoms.cpp lcao_.read_in_flag = read_in_flag_; lcao_.descriptor_file = descriptor_file_; lcao_.orbital_file = orbital_file_; diff --git a/source/source_basis/module_nao/radial_set.h b/source/source_basis/module_nao/radial_set.h index 369495fc28..2fc53cc2ee 100644 --- a/source/source_basis/module_nao/radial_set.h +++ b/source/source_basis/module_nao/radial_set.h @@ -62,7 +62,7 @@ class RadialSet /** * @brief Builds from a Numerical_Nonlocal object. * - * Currently nonlocal projectors are read in module_cell and passed + * Currently nonlocal projectors are read in source_cell and passed * to Numerical_Nonlocal objects. */ virtual void build(const Numerical_Nonlocal&, ///< Numerical_Nonlocal object diff --git a/source/module_cell/CMakeLists.txt b/source/source_cell/CMakeLists.txt similarity index 100% rename from source/module_cell/CMakeLists.txt rename to source/source_cell/CMakeLists.txt diff --git a/source/module_cell/atom_pseudo.cpp b/source/source_cell/atom_pseudo.cpp similarity index 100% rename from source/module_cell/atom_pseudo.cpp rename to source/source_cell/atom_pseudo.cpp diff --git a/source/module_cell/atom_pseudo.h b/source/source_cell/atom_pseudo.h similarity index 100% rename from source/module_cell/atom_pseudo.h rename to source/source_cell/atom_pseudo.h diff --git a/source/module_cell/atom_spec.cpp b/source/source_cell/atom_spec.cpp similarity index 100% rename from source/module_cell/atom_spec.cpp rename to source/source_cell/atom_spec.cpp diff --git a/source/module_cell/atom_spec.h b/source/source_cell/atom_spec.h similarity index 100% rename from source/module_cell/atom_spec.h rename to source/source_cell/atom_spec.h diff --git a/source/module_cell/bcast_cell.cpp b/source/source_cell/bcast_cell.cpp similarity index 100% rename from source/module_cell/bcast_cell.cpp rename to source/source_cell/bcast_cell.cpp diff --git a/source/module_cell/bcast_cell.h b/source/source_cell/bcast_cell.h similarity index 97% rename from source/module_cell/bcast_cell.h rename to source/source_cell/bcast_cell.h index 65c6d0a477..07cfd6474b 100644 --- a/source/module_cell/bcast_cell.h +++ b/source/source_cell/bcast_cell.h @@ -1,7 +1,7 @@ #ifndef BCAST_CELL_H #define BCAST_CELL_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace unitcell { /** diff --git a/source/module_cell/cal_atoms_info.h b/source/source_cell/cal_atoms_info.h similarity index 100% rename from source/module_cell/cal_atoms_info.h rename to source/source_cell/cal_atoms_info.h diff --git a/source/module_cell/cell_index.cpp b/source/source_cell/cell_index.cpp similarity index 100% rename from source/module_cell/cell_index.cpp rename to source/source_cell/cell_index.cpp diff --git a/source/module_cell/cell_index.h b/source/source_cell/cell_index.h similarity index 100% rename from source/module_cell/cell_index.h rename to source/source_cell/cell_index.h diff --git a/source/module_cell/check_atomic_stru.cpp b/source/source_cell/check_atomic_stru.cpp similarity index 100% rename from source/module_cell/check_atomic_stru.cpp rename to source/source_cell/check_atomic_stru.cpp diff --git a/source/module_cell/check_atomic_stru.h b/source/source_cell/check_atomic_stru.h similarity index 100% rename from source/module_cell/check_atomic_stru.h rename to source/source_cell/check_atomic_stru.h diff --git a/source/module_cell/k_vector_utils.cpp b/source/source_cell/k_vector_utils.cpp similarity index 100% rename from source/module_cell/k_vector_utils.cpp rename to source/source_cell/k_vector_utils.cpp diff --git a/source/module_cell/k_vector_utils.h b/source/source_cell/k_vector_utils.h similarity index 99% rename from source/module_cell/k_vector_utils.h rename to source/source_cell/k_vector_utils.h index 0270ad9a47..188a621523 100644 --- a/source/module_cell/k_vector_utils.h +++ b/source/source_cell/k_vector_utils.h @@ -7,7 +7,7 @@ #include "source_base/global_variable.h" #include "source_base/matrix3.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class K_Vectors; diff --git a/source/module_cell/klist.cpp b/source/source_cell/klist.cpp similarity index 99% rename from source/module_cell/klist.cpp rename to source/source_cell/klist.cpp index 3ae6984be9..6742ad8f1d 100644 --- a/source/module_cell/klist.cpp +++ b/source/source_cell/klist.cpp @@ -6,7 +6,7 @@ #include "source_base/parallel_common.h" #include "source_base/parallel_global.h" #include "source_base/parallel_reduce.h" -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/berryphase.h" #include "module_parameter/parameter.h" diff --git a/source/module_cell/klist.h b/source/source_cell/klist.h similarity index 99% rename from source/module_cell/klist.h rename to source/source_cell/klist.h index 6fe95624e4..4fd2f41c1f 100644 --- a/source/module_cell/klist.h +++ b/source/source_cell/klist.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/matrix3.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "parallel_kpoints.h" #include "k_vector_utils.h" #include diff --git a/source/module_cell/module_neighbor/CMakeLists.txt b/source/source_cell/module_neighbor/CMakeLists.txt similarity index 100% rename from source/module_cell/module_neighbor/CMakeLists.txt rename to source/source_cell/module_neighbor/CMakeLists.txt diff --git a/source/module_cell/module_neighbor/sltk_atom.cpp b/source/source_cell/module_neighbor/sltk_atom.cpp similarity index 100% rename from source/module_cell/module_neighbor/sltk_atom.cpp rename to source/source_cell/module_neighbor/sltk_atom.cpp diff --git a/source/module_cell/module_neighbor/sltk_atom.h b/source/source_cell/module_neighbor/sltk_atom.h similarity index 100% rename from source/module_cell/module_neighbor/sltk_atom.h rename to source/source_cell/module_neighbor/sltk_atom.h diff --git a/source/module_cell/module_neighbor/sltk_atom_arrange.cpp b/source/source_cell/module_neighbor/sltk_atom_arrange.cpp similarity index 99% rename from source/module_cell/module_neighbor/sltk_atom_arrange.cpp rename to source/source_cell/module_neighbor/sltk_atom_arrange.cpp index 803382a0f6..f22bc6e657 100644 --- a/source/module_cell/module_neighbor/sltk_atom_arrange.cpp +++ b/source/source_cell/module_neighbor/sltk_atom_arrange.cpp @@ -6,7 +6,7 @@ #include "sltk_grid_driver.h" // update the followig class in near future -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" atom_arrange::atom_arrange() { diff --git a/source/module_cell/module_neighbor/sltk_atom_arrange.h b/source/source_cell/module_neighbor/sltk_atom_arrange.h similarity index 100% rename from source/module_cell/module_neighbor/sltk_atom_arrange.h rename to source/source_cell/module_neighbor/sltk_atom_arrange.h diff --git a/source/module_cell/module_neighbor/sltk_grid.cpp b/source/source_cell/module_neighbor/sltk_grid.cpp similarity index 100% rename from source/module_cell/module_neighbor/sltk_grid.cpp rename to source/source_cell/module_neighbor/sltk_grid.cpp diff --git a/source/module_cell/module_neighbor/sltk_grid.h b/source/source_cell/module_neighbor/sltk_grid.h similarity index 98% rename from source/module_cell/module_neighbor/sltk_grid.h rename to source/source_cell/module_neighbor/sltk_grid.h index ac0194c116..b5c3e83629 100644 --- a/source/module_cell/module_neighbor/sltk_grid.h +++ b/source/source_cell/module_neighbor/sltk_grid.h @@ -1,7 +1,7 @@ #ifndef GRID_H #define GRID_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "sltk_atom.h" #include "sltk_util.h" diff --git a/source/module_cell/module_neighbor/sltk_grid_driver.cpp b/source/source_cell/module_neighbor/sltk_grid_driver.cpp similarity index 100% rename from source/module_cell/module_neighbor/sltk_grid_driver.cpp rename to source/source_cell/module_neighbor/sltk_grid_driver.cpp diff --git a/source/module_cell/module_neighbor/sltk_grid_driver.h b/source/source_cell/module_neighbor/sltk_grid_driver.h similarity index 99% rename from source/module_cell/module_neighbor/sltk_grid_driver.h rename to source/source_cell/module_neighbor/sltk_grid_driver.h index 686739d92e..99bb1dd993 100644 --- a/source/module_cell/module_neighbor/sltk_grid_driver.h +++ b/source/source_cell/module_neighbor/sltk_grid_driver.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/vector3.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "sltk_atom.h" #include "sltk_grid.h" diff --git a/source/module_cell/module_neighbor/sltk_util.h b/source/source_cell/module_neighbor/sltk_util.h similarity index 100% rename from source/module_cell/module_neighbor/sltk_util.h rename to source/source_cell/module_neighbor/sltk_util.h diff --git a/source/module_cell/module_neighbor/test/CMakeLists.txt b/source/source_cell/module_neighbor/test/CMakeLists.txt similarity index 100% rename from source/module_cell/module_neighbor/test/CMakeLists.txt rename to source/source_cell/module_neighbor/test/CMakeLists.txt diff --git a/source/module_cell/module_neighbor/test/prepare_unitcell.h b/source/source_cell/module_neighbor/test/prepare_unitcell.h similarity index 100% rename from source/module_cell/module_neighbor/test/prepare_unitcell.h rename to source/source_cell/module_neighbor/test/prepare_unitcell.h diff --git a/source/module_cell/module_neighbor/test/sltk_atom_arrange_test.cpp b/source/source_cell/module_neighbor/test/sltk_atom_arrange_test.cpp similarity index 99% rename from source/module_cell/module_neighbor/test/sltk_atom_arrange_test.cpp rename to source/source_cell/module_neighbor/test/sltk_atom_arrange_test.cpp index 6951c395ae..7a1eeb8084 100644 --- a/source/module_cell/module_neighbor/test/sltk_atom_arrange_test.cpp +++ b/source/source_cell/module_neighbor/test/sltk_atom_arrange_test.cpp @@ -9,7 +9,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #include "prepare_unitcell.h" -#include "module_cell/read_stru.h" +#include "source_cell/read_stru.h" #ifdef __LCAO InfoNonlocal::InfoNonlocal() { diff --git a/source/module_cell/module_neighbor/test/sltk_atom_test.cpp b/source/source_cell/module_neighbor/test/sltk_atom_test.cpp similarity index 100% rename from source/module_cell/module_neighbor/test/sltk_atom_test.cpp rename to source/source_cell/module_neighbor/test/sltk_atom_test.cpp diff --git a/source/module_cell/module_neighbor/test/sltk_grid_test.cpp b/source/source_cell/module_neighbor/test/sltk_grid_test.cpp similarity index 99% rename from source/module_cell/module_neighbor/test/sltk_grid_test.cpp rename to source/source_cell/module_neighbor/test/sltk_grid_test.cpp index 50e55ce2f2..48d74a890f 100644 --- a/source/module_cell/module_neighbor/test/sltk_grid_test.cpp +++ b/source/source_cell/module_neighbor/test/sltk_grid_test.cpp @@ -6,7 +6,7 @@ #include "prepare_unitcell.h" #include "module_parameter/parameter.h" #undef private -#include "module_cell/read_stru.h" +#include "source_cell/read_stru.h" #ifdef __LCAO InfoNonlocal::InfoNonlocal() { diff --git a/source/module_cell/module_symmetry/CMakeLists.txt b/source/source_cell/module_symmetry/CMakeLists.txt similarity index 100% rename from source/module_cell/module_symmetry/CMakeLists.txt rename to source/source_cell/module_symmetry/CMakeLists.txt diff --git a/source/module_cell/module_symmetry/run_symmetry.cpp b/source/source_cell/module_symmetry/run_symmetry.cpp similarity index 100% rename from source/module_cell/module_symmetry/run_symmetry.cpp rename to source/source_cell/module_symmetry/run_symmetry.cpp diff --git a/source/module_cell/module_symmetry/symm_analysis.cpp b/source/source_cell/module_symmetry/symm_analysis.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_analysis.cpp rename to source/source_cell/module_symmetry/symm_analysis.cpp diff --git a/source/module_cell/module_symmetry/symm_check.cpp b/source/source_cell/module_symmetry/symm_check.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_check.cpp rename to source/source_cell/module_symmetry/symm_check.cpp diff --git a/source/module_cell/module_symmetry/symm_getgroup.cpp b/source/source_cell/module_symmetry/symm_getgroup.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_getgroup.cpp rename to source/source_cell/module_symmetry/symm_getgroup.cpp diff --git a/source/module_cell/module_symmetry/symm_hermite.cpp b/source/source_cell/module_symmetry/symm_hermite.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_hermite.cpp rename to source/source_cell/module_symmetry/symm_hermite.cpp diff --git a/source/module_cell/module_symmetry/symm_lattice.cpp b/source/source_cell/module_symmetry/symm_lattice.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_lattice.cpp rename to source/source_cell/module_symmetry/symm_lattice.cpp diff --git a/source/module_cell/module_symmetry/symm_magnetic.cpp b/source/source_cell/module_symmetry/symm_magnetic.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_magnetic.cpp rename to source/source_cell/module_symmetry/symm_magnetic.cpp diff --git a/source/module_cell/module_symmetry/symm_other.cpp b/source/source_cell/module_symmetry/symm_other.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_other.cpp rename to source/source_cell/module_symmetry/symm_other.cpp diff --git a/source/module_cell/module_symmetry/symm_other.h b/source/source_cell/module_symmetry/symm_other.h similarity index 100% rename from source/module_cell/module_symmetry/symm_other.h rename to source/source_cell/module_symmetry/symm_other.h diff --git a/source/module_cell/module_symmetry/symm_pricell.cpp b/source/source_cell/module_symmetry/symm_pricell.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_pricell.cpp rename to source/source_cell/module_symmetry/symm_pricell.cpp diff --git a/source/module_cell/module_symmetry/symm_rho.cpp b/source/source_cell/module_symmetry/symm_rho.cpp similarity index 100% rename from source/module_cell/module_symmetry/symm_rho.cpp rename to source/source_cell/module_symmetry/symm_rho.cpp diff --git a/source/module_cell/module_symmetry/symmetry.cpp b/source/source_cell/module_symmetry/symmetry.cpp similarity index 100% rename from source/module_cell/module_symmetry/symmetry.cpp rename to source/source_cell/module_symmetry/symmetry.cpp diff --git a/source/module_cell/module_symmetry/symmetry.h b/source/source_cell/module_symmetry/symmetry.h similarity index 99% rename from source/module_cell/module_symmetry/symmetry.h rename to source/source_cell/module_symmetry/symmetry.h index a8d9636405..36f380acac 100644 --- a/source/module_cell/module_symmetry/symmetry.h +++ b/source/source_cell/module_symmetry/symmetry.h @@ -1,8 +1,8 @@ #ifndef SYMMETRY_H #define SYMMETRY_H -#include "module_cell/unitcell_data.h" -#include "module_cell/atom_spec.h" +#include "source_cell/unitcell_data.h" +#include "source_cell/atom_spec.h" #include "source_base/timer.h" #include "source_base/mathzone.h" #include "source_base/constants.h" diff --git a/source/module_cell/module_symmetry/symmetry_basic.cpp b/source/source_cell/module_symmetry/symmetry_basic.cpp similarity index 100% rename from source/module_cell/module_symmetry/symmetry_basic.cpp rename to source/source_cell/module_symmetry/symmetry_basic.cpp diff --git a/source/module_cell/module_symmetry/symmetry_basic.h b/source/source_cell/module_symmetry/symmetry_basic.h similarity index 100% rename from source/module_cell/module_symmetry/symmetry_basic.h rename to source/source_cell/module_symmetry/symmetry_basic.h diff --git a/source/module_cell/module_symmetry/test/CMakeLists.txt b/source/source_cell/module_symmetry/test/CMakeLists.txt similarity index 100% rename from source/module_cell/module_symmetry/test/CMakeLists.txt rename to source/source_cell/module_symmetry/test/CMakeLists.txt diff --git a/source/module_cell/module_symmetry/test/symmetry_test.cpp b/source/source_cell/module_symmetry/test/symmetry_test.cpp similarity index 100% rename from source/module_cell/module_symmetry/test/symmetry_test.cpp rename to source/source_cell/module_symmetry/test/symmetry_test.cpp diff --git a/source/module_cell/module_symmetry/test/symmetry_test.h b/source/source_cell/module_symmetry/test/symmetry_test.h similarity index 97% rename from source/module_cell/module_symmetry/test/symmetry_test.h rename to source/source_cell/module_symmetry/test/symmetry_test.h index e22a3b73a3..b49091b665 100644 --- a/source/module_cell/module_symmetry/test/symmetry_test.h +++ b/source/source_cell/module_symmetry/test/symmetry_test.h @@ -1,6 +1,6 @@ #pragma once #include "source_base/mathzone.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "gtest/gtest.h" #define DOUBLETHRESHOLD 1e-8 diff --git a/source/module_cell/module_symmetry/test/symmetry_test_analysis.cpp b/source/source_cell/module_symmetry/test/symmetry_test_analysis.cpp similarity index 100% rename from source/module_cell/module_symmetry/test/symmetry_test_analysis.cpp rename to source/source_cell/module_symmetry/test/symmetry_test_analysis.cpp diff --git a/source/module_cell/module_symmetry/test/symmetry_test_cases.h b/source/source_cell/module_symmetry/test/symmetry_test_cases.h similarity index 100% rename from source/module_cell/module_symmetry/test/symmetry_test_cases.h rename to source/source_cell/module_symmetry/test/symmetry_test_cases.h diff --git a/source/module_cell/module_symmetry/test/symmetry_test_symtrz.cpp b/source/source_cell/module_symmetry/test/symmetry_test_symtrz.cpp similarity index 100% rename from source/module_cell/module_symmetry/test/symmetry_test_symtrz.cpp rename to source/source_cell/module_symmetry/test/symmetry_test_symtrz.cpp diff --git a/source/module_cell/parallel_kpoints.cpp b/source/source_cell/parallel_kpoints.cpp similarity index 100% rename from source/module_cell/parallel_kpoints.cpp rename to source/source_cell/parallel_kpoints.cpp diff --git a/source/module_cell/parallel_kpoints.h b/source/source_cell/parallel_kpoints.h similarity index 100% rename from source/module_cell/parallel_kpoints.h rename to source/source_cell/parallel_kpoints.h diff --git a/source/module_cell/print_cell.cpp b/source/source_cell/print_cell.cpp similarity index 100% rename from source/module_cell/print_cell.cpp rename to source/source_cell/print_cell.cpp diff --git a/source/module_cell/print_cell.h b/source/source_cell/print_cell.h similarity index 97% rename from source/module_cell/print_cell.h rename to source/source_cell/print_cell.h index 84cffaf069..4dfeb18d42 100644 --- a/source/module_cell/print_cell.h +++ b/source/source_cell/print_cell.h @@ -2,7 +2,7 @@ #define PRINT_CELL_H #include "atom_spec.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace unitcell { void print_tau(Atom* atoms, diff --git a/source/module_cell/pseudo.cpp b/source/source_cell/pseudo.cpp similarity index 100% rename from source/module_cell/pseudo.cpp rename to source/source_cell/pseudo.cpp diff --git a/source/module_cell/pseudo.h b/source/source_cell/pseudo.h similarity index 100% rename from source/module_cell/pseudo.h rename to source/source_cell/pseudo.h diff --git a/source/module_cell/read_atom_species.cpp b/source/source_cell/read_atom_species.cpp similarity index 100% rename from source/module_cell/read_atom_species.cpp rename to source/source_cell/read_atom_species.cpp diff --git a/source/module_cell/read_atoms.cpp b/source/source_cell/read_atoms.cpp similarity index 99% rename from source/module_cell/read_atoms.cpp rename to source/source_cell/read_atoms.cpp index 635a096a58..a33825ada1 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/source_cell/read_atoms.cpp @@ -5,8 +5,8 @@ #include "unitcell.h" #include "module_parameter/parameter.h" -#include "module_cell/print_cell.h" -#include "module_cell/read_stru.h" +#include "source_cell/print_cell.h" +#include "source_cell/read_stru.h" #include "module_elecstate/read_orb.h" #include "source_base/timer.h" #include "source_base/constants.h" diff --git a/source/module_cell/read_pp.cpp b/source/source_cell/read_pp.cpp similarity index 100% rename from source/module_cell/read_pp.cpp rename to source/source_cell/read_pp.cpp diff --git a/source/module_cell/read_pp.h b/source/source_cell/read_pp.h similarity index 100% rename from source/module_cell/read_pp.h rename to source/source_cell/read_pp.h diff --git a/source/module_cell/read_pp_blps.cpp b/source/source_cell/read_pp_blps.cpp similarity index 100% rename from source/module_cell/read_pp_blps.cpp rename to source/source_cell/read_pp_blps.cpp diff --git a/source/module_cell/read_pp_complete.cpp b/source/source_cell/read_pp_complete.cpp similarity index 100% rename from source/module_cell/read_pp_complete.cpp rename to source/source_cell/read_pp_complete.cpp diff --git a/source/module_cell/read_pp_upf100.cpp b/source/source_cell/read_pp_upf100.cpp similarity index 100% rename from source/module_cell/read_pp_upf100.cpp rename to source/source_cell/read_pp_upf100.cpp diff --git a/source/module_cell/read_pp_upf201.cpp b/source/source_cell/read_pp_upf201.cpp similarity index 100% rename from source/module_cell/read_pp_upf201.cpp rename to source/source_cell/read_pp_upf201.cpp diff --git a/source/module_cell/read_pp_vwr.cpp b/source/source_cell/read_pp_vwr.cpp similarity index 100% rename from source/module_cell/read_pp_vwr.cpp rename to source/source_cell/read_pp_vwr.cpp diff --git a/source/module_cell/read_stru.cpp b/source/source_cell/read_stru.cpp similarity index 100% rename from source/module_cell/read_stru.cpp rename to source/source_cell/read_stru.cpp diff --git a/source/module_cell/read_stru.h b/source/source_cell/read_stru.h similarity index 96% rename from source/module_cell/read_stru.h rename to source/source_cell/read_stru.h index ceb4ee3755..402256a3db 100644 --- a/source/module_cell/read_stru.h +++ b/source/source_cell/read_stru.h @@ -2,7 +2,7 @@ #define READ_STRU_H #include "atom_spec.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" namespace unitcell { bool check_tau(const Atom* atoms, diff --git a/source/module_cell/setup_nonlocal.cpp b/source/source_cell/setup_nonlocal.cpp similarity index 100% rename from source/module_cell/setup_nonlocal.cpp rename to source/source_cell/setup_nonlocal.cpp diff --git a/source/module_cell/setup_nonlocal.h b/source/source_cell/setup_nonlocal.h similarity index 100% rename from source/module_cell/setup_nonlocal.h rename to source/source_cell/setup_nonlocal.h diff --git a/source/module_cell/test/CMakeLists.txt b/source/source_cell/test/CMakeLists.txt similarity index 100% rename from source/module_cell/test/CMakeLists.txt rename to source/source_cell/test/CMakeLists.txt diff --git a/source/module_cell/test/atom_pseudo_test.cpp b/source/source_cell/test/atom_pseudo_test.cpp similarity index 96% rename from source/module_cell/test/atom_pseudo_test.cpp rename to source/source_cell/test/atom_pseudo_test.cpp index 2bbd43641b..d299169de0 100644 --- a/source/module_cell/test/atom_pseudo_test.cpp +++ b/source/source_cell/test/atom_pseudo_test.cpp @@ -25,9 +25,9 @@ */ #define private public -#include "module_cell/read_pp.h" -#include "module_cell/pseudo.h" -#include "module_cell/atom_pseudo.h" +#include "source_cell/read_pp.h" +#include "source_cell/pseudo.h" +#include "source_cell/atom_pseudo.h" #undef private class AtomPseudoTest : public testing::Test { diff --git a/source/module_cell/test/atom_spec_test.cpp b/source/source_cell/test/atom_spec_test.cpp similarity index 97% rename from source/module_cell/test/atom_spec_test.cpp rename to source/source_cell/test/atom_spec_test.cpp index 81a92512d4..e2851cf29b 100644 --- a/source/module_cell/test/atom_spec_test.cpp +++ b/source/source_cell/test/atom_spec_test.cpp @@ -29,10 +29,10 @@ */ #define private public -#include "module_cell/read_pp.h" -#include "module_cell/pseudo.h" -#include "module_cell/atom_pseudo.h" -#include "module_cell/atom_spec.h" +#include "source_cell/read_pp.h" +#include "source_cell/pseudo.h" +#include "source_cell/atom_pseudo.h" +#include "source_cell/atom_spec.h" #undef private class AtomSpecTest : public testing::Test { diff --git a/source/module_cell/test/bcast_atom_pseudo_test.sh b/source/source_cell/test/bcast_atom_pseudo_test.sh similarity index 100% rename from source/module_cell/test/bcast_atom_pseudo_test.sh rename to source/source_cell/test/bcast_atom_pseudo_test.sh diff --git a/source/module_cell/test/bcast_atom_spec_test.sh b/source/source_cell/test/bcast_atom_spec_test.sh similarity index 100% rename from source/module_cell/test/bcast_atom_spec_test.sh rename to source/source_cell/test/bcast_atom_spec_test.sh diff --git a/source/module_cell/test/cell_index_test.cpp b/source/source_cell/test/cell_index_test.cpp similarity index 98% rename from source/module_cell/test/cell_index_test.cpp rename to source/source_cell/test/cell_index_test.cpp index caef43dd0a..e0767ad6aa 100644 --- a/source/module_cell/test/cell_index_test.cpp +++ b/source/source_cell/test/cell_index_test.cpp @@ -1,4 +1,4 @@ -#include "module_cell/cell_index.h" +#include "source_cell/cell_index.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/module_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp similarity index 98% rename from source/module_cell/test/klist_test.cpp rename to source/source_cell/test/klist_test.cpp index a3e64a978d..c19a187124 100644 --- a/source/module_cell/test/klist_test.cpp +++ b/source/source_cell/test/klist_test.cpp @@ -4,13 +4,13 @@ #include #define private public #include "source_basis/module_ao/ORB_gaunt_table.h" -#include "module_cell/atom_pseudo.h" -#include "module_cell/atom_spec.h" -#include "module_cell/klist.h" -#include "module_cell/parallel_kpoints.h" -#include "module_cell/pseudo.h" -#include "module_cell/setup_nonlocal.h" -#include "module_cell/unitcell.h" +#include "source_cell/atom_pseudo.h" +#include "source_cell/atom_spec.h" +#include "source_cell/klist.h" +#include "source_cell/parallel_kpoints.h" +#include "source_cell/pseudo.h" +#include "source_cell/setup_nonlocal.h" +#include "source_cell/unitcell.h" #include "module_elecstate/magnetism.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" @@ -20,7 +20,7 @@ #undef private #include "source_base/mathzone.h" #include "source_base/parallel_global.h" -#include "module_cell/parallel_kpoints.h" +#include "source_cell/parallel_kpoints.h" bool berryphase::berry_phase_flag = false; pseudo::pseudo() diff --git a/source/module_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp similarity index 97% rename from source/module_cell/test/klist_test_para.cpp rename to source/source_cell/test/klist_test_para.cpp index 6b91a3db81..183ef95bc6 100644 --- a/source/module_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -3,7 +3,7 @@ #define private public #include "module_parameter/parameter.h" #undef private -#include "module_cell/parallel_kpoints.h" +#include "source_cell/parallel_kpoints.h" #include "gmock/gmock.h" #include "gtest/gtest.h" @@ -12,12 +12,12 @@ #define private public #include "../klist.h" #include "source_basis/module_ao/ORB_gaunt_table.h" -#include "module_cell/atom_pseudo.h" -#include "module_cell/atom_spec.h" -#include "module_cell/parallel_kpoints.h" -#include "module_cell/pseudo.h" -#include "module_cell/setup_nonlocal.h" -#include "module_cell/unitcell.h" +#include "source_cell/atom_pseudo.h" +#include "source_cell/atom_spec.h" +#include "source_cell/parallel_kpoints.h" +#include "source_cell/pseudo.h" +#include "source_cell/setup_nonlocal.h" +#include "source_cell/unitcell.h" #include "module_elecstate/magnetism.h" #include "module_hamilt_pw/hamilt_pwdft/VL_in_pw.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" diff --git a/source/module_cell/test/klist_test_para.sh b/source/source_cell/test/klist_test_para.sh similarity index 100% rename from source/module_cell/test/klist_test_para.sh rename to source/source_cell/test/klist_test_para.sh diff --git a/source/module_cell/test/parallel_kpoints_test.cpp b/source/source_cell/test/parallel_kpoints_test.cpp similarity index 99% rename from source/module_cell/test/parallel_kpoints_test.cpp rename to source/source_cell/test/parallel_kpoints_test.cpp index 26abbf1815..fe1ab84888 100644 --- a/source/module_cell/test/parallel_kpoints_test.cpp +++ b/source/source_cell/test/parallel_kpoints_test.cpp @@ -26,7 +26,7 @@ * environment. */ -#include "module_cell/parallel_kpoints.h" +#include "source_cell/parallel_kpoints.h" class MPIContext { diff --git a/source/module_cell/test/parallel_kpoints_test.sh b/source/source_cell/test/parallel_kpoints_test.sh similarity index 100% rename from source/module_cell/test/parallel_kpoints_test.sh rename to source/source_cell/test/parallel_kpoints_test.sh diff --git a/source/module_cell/test/prepare_unitcell.h b/source/source_cell/test/prepare_unitcell.h similarity index 100% rename from source/module_cell/test/prepare_unitcell.h rename to source/source_cell/test/prepare_unitcell.h diff --git a/source/module_cell/test/pseudo_nc_test.cpp b/source/source_cell/test/pseudo_nc_test.cpp similarity index 97% rename from source/module_cell/test/pseudo_nc_test.cpp rename to source/source_cell/test/pseudo_nc_test.cpp index 86cf1722f1..21242b493e 100644 --- a/source/module_cell/test/pseudo_nc_test.cpp +++ b/source/source_cell/test/pseudo_nc_test.cpp @@ -24,8 +24,8 @@ */ #define private public -#include "module_cell/read_pp.h" -#include "module_cell/atom_pseudo.h" +#include "source_cell/read_pp.h" +#include "source_cell/atom_pseudo.h" #undef private class NCPPTest : public testing::Test { diff --git a/source/module_cell/test/read_pp_test.cpp b/source/source_cell/test/read_pp_test.cpp similarity index 99% rename from source/module_cell/test/read_pp_test.cpp rename to source/source_cell/test/read_pp_test.cpp index 6d812ad7a1..830089b4dd 100644 --- a/source/module_cell/test/read_pp_test.cpp +++ b/source/source_cell/test/read_pp_test.cpp @@ -63,8 +63,8 @@ */ #define private public -#include "module_cell/read_pp.h" -#include "module_cell/atom_pseudo.h" +#include "source_cell/read_pp.h" +#include "source_cell/atom_pseudo.h" #undef private class ReadPPTest : public testing::Test { diff --git a/source/module_cell/test/support/Al.pbe-coulomb.UPF b/source/source_cell/test/support/Al.pbe-coulomb.UPF similarity index 100% rename from source/module_cell/test/support/Al.pbe-coulomb.UPF rename to source/source_cell/test/support/Al.pbe-coulomb.UPF diff --git a/source/module_cell/test/support/Al.pbe-sp-van.UPF b/source/source_cell/test/support/Al.pbe-sp-van.UPF similarity index 100% rename from source/module_cell/test/support/Al.pbe-sp-van.UPF rename to source/source_cell/test/support/Al.pbe-sp-van.UPF diff --git a/source/module_cell/test/support/Al_ONCV_PBE-1.0.upf b/source/source_cell/test/support/Al_ONCV_PBE-1.0.upf similarity index 100% rename from source/module_cell/test/support/Al_ONCV_PBE-1.0.upf rename to source/source_cell/test/support/Al_ONCV_PBE-1.0.upf diff --git a/source/module_cell/test/support/C.orb b/source/source_cell/test/support/C.orb similarity index 100% rename from source/module_cell/test/support/C.orb rename to source/source_cell/test/support/C.orb diff --git a/source/module_cell/test/support/C.upf b/source/source_cell/test/support/C.upf similarity index 100% rename from source/module_cell/test/support/C.upf rename to source/source_cell/test/support/C.upf diff --git a/source/module_cell/test/support/Cu_ONCV_PBE-1.0.upf b/source/source_cell/test/support/Cu_ONCV_PBE-1.0.upf similarity index 100% rename from source/module_cell/test/support/Cu_ONCV_PBE-1.0.upf rename to source/source_cell/test/support/Cu_ONCV_PBE-1.0.upf diff --git a/source/module_cell/test/support/Fe.pbe-sp-mt_gipaw.UPF b/source/source_cell/test/support/Fe.pbe-sp-mt_gipaw.UPF similarity index 100% rename from source/module_cell/test/support/Fe.pbe-sp-mt_gipaw.UPF rename to source/source_cell/test/support/Fe.pbe-sp-mt_gipaw.UPF diff --git a/source/module_cell/test/support/H.upf b/source/source_cell/test/support/H.upf similarity index 100% rename from source/module_cell/test/support/H.upf rename to source/source_cell/test/support/H.upf diff --git a/source/module_cell/test/support/H_sr.upf b/source/source_cell/test/support/H_sr.upf similarity index 100% rename from source/module_cell/test/support/H_sr.upf rename to source/source_cell/test/support/H_sr.upf diff --git a/source/module_cell/test/support/H_sr_lda.upf b/source/source_cell/test/support/H_sr_lda.upf similarity index 100% rename from source/module_cell/test/support/H_sr_lda.upf rename to source/source_cell/test/support/H_sr_lda.upf diff --git a/source/module_cell/test/support/HeaderError1 b/source/source_cell/test/support/HeaderError1 similarity index 100% rename from source/module_cell/test/support/HeaderError1 rename to source/source_cell/test/support/HeaderError1 diff --git a/source/module_cell/test/support/HeaderError2 b/source/source_cell/test/support/HeaderError2 similarity index 100% rename from source/module_cell/test/support/HeaderError2 rename to source/source_cell/test/support/HeaderError2 diff --git a/source/module_cell/test/support/HeaderError3 b/source/source_cell/test/support/HeaderError3 similarity index 100% rename from source/module_cell/test/support/HeaderError3 rename to source/source_cell/test/support/HeaderError3 diff --git a/source/module_cell/test/support/HeaderError5 b/source/source_cell/test/support/HeaderError5 similarity index 100% rename from source/module_cell/test/support/HeaderError5 rename to source/source_cell/test/support/HeaderError5 diff --git a/source/module_cell/test/support/KPT b/source/source_cell/test/support/KPT similarity index 100% rename from source/module_cell/test/support/KPT rename to source/source_cell/test/support/KPT diff --git a/source/module_cell/test/support/KPT1 b/source/source_cell/test/support/KPT1 similarity index 100% rename from source/module_cell/test/support/KPT1 rename to source/source_cell/test/support/KPT1 diff --git a/source/module_cell/test/support/KPT2 b/source/source_cell/test/support/KPT2 similarity index 100% rename from source/module_cell/test/support/KPT2 rename to source/source_cell/test/support/KPT2 diff --git a/source/module_cell/test/support/KPT4 b/source/source_cell/test/support/KPT4 similarity index 100% rename from source/module_cell/test/support/KPT4 rename to source/source_cell/test/support/KPT4 diff --git a/source/module_cell/test/support/KPT5 b/source/source_cell/test/support/KPT5 similarity index 100% rename from source/module_cell/test/support/KPT5 rename to source/source_cell/test/support/KPT5 diff --git a/source/module_cell/test/support/KPT6 b/source/source_cell/test/support/KPT6 similarity index 100% rename from source/module_cell/test/support/KPT6 rename to source/source_cell/test/support/KPT6 diff --git a/source/module_cell/test/support/Mg_gga_8au_100Ry_4s2p1d.orb b/source/source_cell/test/support/Mg_gga_8au_100Ry_4s2p1d.orb similarity index 100% rename from source/module_cell/test/support/Mg_gga_8au_100Ry_4s2p1d.orb rename to source/source_cell/test/support/Mg_gga_8au_100Ry_4s2p1d.orb diff --git a/source/module_cell/test/support/O_gga_8au_100Ry_2s2p1d.orb b/source/source_cell/test/support/O_gga_8au_100Ry_2s2p1d.orb similarity index 100% rename from source/module_cell/test/support/O_gga_8au_100Ry_2s2p1d.orb rename to source/source_cell/test/support/O_gga_8au_100Ry_2s2p1d.orb diff --git a/source/module_cell/test/support/STRU_MgO b/source/source_cell/test/support/STRU_MgO similarity index 100% rename from source/module_cell/test/support/STRU_MgO rename to source/source_cell/test/support/STRU_MgO diff --git a/source/module_cell/test/support/STRU_MgO_LatName b/source/source_cell/test/support/STRU_MgO_LatName similarity index 100% rename from source/module_cell/test/support/STRU_MgO_LatName rename to source/source_cell/test/support/STRU_MgO_LatName diff --git a/source/module_cell/test/support/STRU_MgO_Warning1 b/source/source_cell/test/support/STRU_MgO_Warning1 similarity index 100% rename from source/module_cell/test/support/STRU_MgO_Warning1 rename to source/source_cell/test/support/STRU_MgO_Warning1 diff --git a/source/module_cell/test/support/STRU_MgO_Warning2 b/source/source_cell/test/support/STRU_MgO_Warning2 similarity index 100% rename from source/module_cell/test/support/STRU_MgO_Warning2 rename to source/source_cell/test/support/STRU_MgO_Warning2 diff --git a/source/module_cell/test/support/STRU_MgO_Warning3 b/source/source_cell/test/support/STRU_MgO_Warning3 similarity index 100% rename from source/module_cell/test/support/STRU_MgO_Warning3 rename to source/source_cell/test/support/STRU_MgO_Warning3 diff --git a/source/module_cell/test/support/STRU_MgO_Warning4 b/source/source_cell/test/support/STRU_MgO_Warning4 similarity index 100% rename from source/module_cell/test/support/STRU_MgO_Warning4 rename to source/source_cell/test/support/STRU_MgO_Warning4 diff --git a/source/module_cell/test/support/STRU_MgO_WarningC1 b/source/source_cell/test/support/STRU_MgO_WarningC1 similarity index 100% rename from source/module_cell/test/support/STRU_MgO_WarningC1 rename to source/source_cell/test/support/STRU_MgO_WarningC1 diff --git a/source/module_cell/test/support/STRU_MgO_WarningC2 b/source/source_cell/test/support/STRU_MgO_WarningC2 similarity index 100% rename from source/module_cell/test/support/STRU_MgO_WarningC2 rename to source/source_cell/test/support/STRU_MgO_WarningC2 diff --git a/source/module_cell/test/support/STRU_MgO_WarningC3 b/source/source_cell/test/support/STRU_MgO_WarningC3 similarity index 100% rename from source/module_cell/test/support/STRU_MgO_WarningC3 rename to source/source_cell/test/support/STRU_MgO_WarningC3 diff --git a/source/module_cell/test/support/STRU_MgO_WarningC4 b/source/source_cell/test/support/STRU_MgO_WarningC4 similarity index 100% rename from source/module_cell/test/support/STRU_MgO_WarningC4 rename to source/source_cell/test/support/STRU_MgO_WarningC4 diff --git a/source/module_cell/test/support/STRU_MgO_c b/source/source_cell/test/support/STRU_MgO_c similarity index 100% rename from source/module_cell/test/support/STRU_MgO_c rename to source/source_cell/test/support/STRU_MgO_c diff --git a/source/module_cell/test/support/STRU_MgO_ca b/source/source_cell/test/support/STRU_MgO_ca similarity index 100% rename from source/module_cell/test/support/STRU_MgO_ca rename to source/source_cell/test/support/STRU_MgO_ca diff --git a/source/module_cell/test/support/STRU_MgO_cacxy b/source/source_cell/test/support/STRU_MgO_cacxy similarity index 100% rename from source/module_cell/test/support/STRU_MgO_cacxy rename to source/source_cell/test/support/STRU_MgO_cacxy diff --git a/source/module_cell/test/support/STRU_MgO_cacxyz b/source/source_cell/test/support/STRU_MgO_cacxyz similarity index 100% rename from source/module_cell/test/support/STRU_MgO_cacxyz rename to source/source_cell/test/support/STRU_MgO_cacxyz diff --git a/source/module_cell/test/support/STRU_MgO_cacxz b/source/source_cell/test/support/STRU_MgO_cacxz similarity index 100% rename from source/module_cell/test/support/STRU_MgO_cacxz rename to source/source_cell/test/support/STRU_MgO_cacxz diff --git a/source/module_cell/test/support/STRU_MgO_cacyz b/source/source_cell/test/support/STRU_MgO_cacyz similarity index 100% rename from source/module_cell/test/support/STRU_MgO_cacyz rename to source/source_cell/test/support/STRU_MgO_cacyz diff --git a/source/module_cell/test/support/STRU_MgO_cau b/source/source_cell/test/support/STRU_MgO_cau similarity index 100% rename from source/module_cell/test/support/STRU_MgO_cau rename to source/source_cell/test/support/STRU_MgO_cau diff --git a/source/module_cell/test/support/Si.rel-pbe-rrkj.UPF b/source/source_cell/test/support/Si.rel-pbe-rrkj.UPF similarity index 100% rename from source/module_cell/test/support/Si.rel-pbe-rrkj.UPF rename to source/source_cell/test/support/Si.rel-pbe-rrkj.UPF diff --git a/source/module_cell/test/support/Te.pbe-coulomb.UPF b/source/source_cell/test/support/Te.pbe-coulomb.UPF similarity index 100% rename from source/module_cell/test/support/Te.pbe-coulomb.UPF rename to source/source_cell/test/support/Te.pbe-coulomb.UPF diff --git a/source/module_cell/test/support/Te.pbe-rrkj.UPF b/source/source_cell/test/support/Te.pbe-rrkj.UPF similarity index 100% rename from source/module_cell/test/support/Te.pbe-rrkj.UPF rename to source/source_cell/test/support/Te.pbe-rrkj.UPF diff --git a/source/module_cell/test/support/fe_pbe_v1.5.uspp.F.UPF b/source/source_cell/test/support/fe_pbe_v1.5.uspp.F.UPF similarity index 100% rename from source/module_cell/test/support/fe_pbe_v1.5.uspp.F.UPF rename to source/source_cell/test/support/fe_pbe_v1.5.uspp.F.UPF diff --git a/source/module_cell/test/support/mock_unitcell.cpp b/source/source_cell/test/support/mock_unitcell.cpp similarity index 97% rename from source/module_cell/test/support/mock_unitcell.cpp rename to source/source_cell/test/support/mock_unitcell.cpp index e62a266d6d..db806e047f 100644 --- a/source/module_cell/test/support/mock_unitcell.cpp +++ b/source/source_cell/test/support/mock_unitcell.cpp @@ -1,4 +1,4 @@ -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #define private public #include "module_parameter/parameter.h" #undef private diff --git a/source/module_cell/test/support/si.lda.lps b/source/source_cell/test/support/si.lda.lps similarity index 100% rename from source/module_cell/test/support/si.lda.lps rename to source/source_cell/test/support/si.lda.lps diff --git a/source/module_cell/test/support/vwr.Si b/source/source_cell/test/support/vwr.Si similarity index 100% rename from source/module_cell/test/support/vwr.Si rename to source/source_cell/test/support/vwr.Si diff --git a/source/module_cell/test/unitcell_test.cpp b/source/source_cell/test/unitcell_test.cpp similarity index 99% rename from source/module_cell/test/unitcell_test.cpp rename to source/source_cell/test/unitcell_test.cpp index e5534cabce..54d2a1f3fb 100644 --- a/source/module_cell/test/unitcell_test.cpp +++ b/source/source_cell/test/unitcell_test.cpp @@ -6,15 +6,15 @@ #include "module_elecstate/cal_ux.h" #include "module_elecstate/read_orb.h" #include "module_elecstate/read_pseudo.h" -#include "module_cell/read_stru.h" -#include "module_cell/print_cell.h" +#include "source_cell/read_stru.h" +#include "source_cell/print_cell.h" #include "memory" -#include "module_cell/read_stru.h" +#include "source_cell/read_stru.h" #include "source_base/global_variable.h" #include "source_base/mathzone.h" #include "prepare_unitcell.h" -#include "module_cell/update_cell.h" -#include "module_cell/read_stru.h" +#include "source_cell/update_cell.h" +#include "source_cell/read_stru.h" #include #include #include diff --git a/source/module_cell/test/unitcell_test_para.cpp b/source/source_cell/test/unitcell_test_para.cpp similarity index 99% rename from source/module_cell/test/unitcell_test_para.cpp rename to source/source_cell/test/unitcell_test_para.cpp index f776ba016c..00944007a8 100644 --- a/source/module_cell/test/unitcell_test_para.cpp +++ b/source/source_cell/test/unitcell_test_para.cpp @@ -6,7 +6,7 @@ #include "memory" #include "source_base/global_variable.h" #include "source_base/mathzone.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_elecstate/read_pseudo.h" #include #include diff --git a/source/module_cell/test/unitcell_test_parallel.sh b/source/source_cell/test/unitcell_test_parallel.sh similarity index 100% rename from source/module_cell/test/unitcell_test_parallel.sh rename to source/source_cell/test/unitcell_test_parallel.sh diff --git a/source/module_cell/test/unitcell_test_readpp.cpp b/source/source_cell/test/unitcell_test_readpp.cpp similarity index 99% rename from source/module_cell/test/unitcell_test_readpp.cpp rename to source/source_cell/test/unitcell_test_readpp.cpp index 1b8ce61f4c..4aa1228275 100644 --- a/source/module_cell/test/unitcell_test_readpp.cpp +++ b/source/source_cell/test/unitcell_test_readpp.cpp @@ -6,8 +6,8 @@ #include "memory" #include "source_base/global_variable.h" #include "source_base/mathzone.h" -#include "module_cell/check_atomic_stru.h" -#include "module_cell/unitcell.h" +#include "source_cell/check_atomic_stru.h" +#include "source_cell/unitcell.h" #include "module_elecstate/read_pseudo.h" #include #include diff --git a/source/module_cell/test/unitcell_test_setupcell.cpp b/source/source_cell/test/unitcell_test_setupcell.cpp similarity index 98% rename from source/module_cell/test/unitcell_test_setupcell.cpp rename to source/source_cell/test/unitcell_test_setupcell.cpp index 81675f645b..ae2ca761ee 100644 --- a/source/module_cell/test/unitcell_test_setupcell.cpp +++ b/source/source_cell/test/unitcell_test_setupcell.cpp @@ -6,12 +6,12 @@ #include "memory" #include "source_base/mathzone.h" #include "source_base/global_variable.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include #include #include #include "prepare_unitcell.h" -#include "module_cell/update_cell.h" +#include "source_cell/update_cell.h" #ifdef __LCAO #include "source_basis/module_ao/ORB_read.h" InfoNonlocal::InfoNonlocal(){} diff --git a/source/module_cell/test_pw/CMakeLists.txt b/source/source_cell/test_pw/CMakeLists.txt similarity index 94% rename from source/module_cell/test_pw/CMakeLists.txt rename to source/source_cell/test_pw/CMakeLists.txt index d349881591..38ca1d665f 100644 --- a/source/module_cell/test_pw/CMakeLists.txt +++ b/source/source_cell/test_pw/CMakeLists.txt @@ -15,7 +15,7 @@ AddTest( ../read_stru.cpp ../read_atom_species.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp ../../module_elecstate/read_pseudo.cpp ../../module_elecstate/cal_nelec_nband.cpp - ../../module_elecstate/read_orb.cpp ../../module_cell/print_cell.cpp + ../../module_elecstate/read_orb.cpp ../../source_cell/print_cell.cpp ../../module_elecstate/cal_wfc.cpp ) diff --git a/source/module_cell/test_pw/support/STRU_MgO b/source/source_cell/test_pw/support/STRU_MgO similarity index 100% rename from source/module_cell/test_pw/support/STRU_MgO rename to source/source_cell/test_pw/support/STRU_MgO diff --git a/source/module_cell/test_pw/unitcell_test_pw.cpp b/source/source_cell/test_pw/unitcell_test_pw.cpp similarity index 98% rename from source/module_cell/test_pw/unitcell_test_pw.cpp rename to source/source_cell/test_pw/unitcell_test_pw.cpp index e7af4db5e3..33d7d5a8ae 100644 --- a/source/module_cell/test_pw/unitcell_test_pw.cpp +++ b/source/source_cell/test_pw/unitcell_test_pw.cpp @@ -6,8 +6,8 @@ #include "memory" #include "source_base/mathzone.h" #include "source_base/global_variable.h" -#include "module_cell/unitcell.h" -#include "module_cell/read_stru.h" +#include "source_cell/unitcell.h" +#include "source_cell/read_stru.h" #include #include diff --git a/source/module_cell/test_pw/unitcell_test_pw_para.sh b/source/source_cell/test_pw/unitcell_test_pw_para.sh similarity index 100% rename from source/module_cell/test_pw/unitcell_test_pw_para.sh rename to source/source_cell/test_pw/unitcell_test_pw_para.sh diff --git a/source/module_cell/unitcell.cpp b/source/source_cell/unitcell.cpp similarity index 99% rename from source/module_cell/unitcell.cpp rename to source/source_cell/unitcell.cpp index 6b0eb6fcce..d003418feb 100755 --- a/source/module_cell/unitcell.cpp +++ b/source/source_cell/unitcell.cpp @@ -7,7 +7,7 @@ #include "unitcell.h" #include "bcast_cell.h" #include "module_parameter/parameter.h" -#include "module_cell/read_stru.h" +#include "source_cell/read_stru.h" #include "source_base/atom_in.h" #include "source_base/element_elec_config.h" #include "source_base/global_file.h" diff --git a/source/module_cell/unitcell.h b/source/source_cell/unitcell.h similarity index 100% rename from source/module_cell/unitcell.h rename to source/source_cell/unitcell.h diff --git a/source/module_cell/unitcell_data.h b/source/source_cell/unitcell_data.h similarity index 100% rename from source/module_cell/unitcell_data.h rename to source/source_cell/unitcell_data.h diff --git a/source/module_cell/update_cell.cpp b/source/source_cell/update_cell.cpp similarity index 100% rename from source/module_cell/update_cell.cpp rename to source/source_cell/update_cell.cpp diff --git a/source/module_cell/update_cell.h b/source/source_cell/update_cell.h similarity index 100% rename from source/module_cell/update_cell.h rename to source/source_cell/update_cell.h diff --git a/source/source_esolver/esolver.h b/source/source_esolver/esolver.h index c24512c28c..a6ba780533 100644 --- a/source/source_esolver/esolver.h +++ b/source/source_esolver/esolver.h @@ -2,7 +2,7 @@ #define ESOLVER_H #include "source_base/matrix.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "module_parameter/parameter.h" namespace ModuleESolver diff --git a/source/source_esolver/esolver_dm2rho.cpp b/source/source_esolver/esolver_dm2rho.cpp index 313eb0aeae..133ec5f777 100644 --- a/source/source_esolver/esolver_dm2rho.cpp +++ b/source/source_esolver/esolver_dm2rho.cpp @@ -1,7 +1,7 @@ #include "esolver_dm2rho.h" #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/read_pseudo.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index 8318a26179..a60e49e3ae 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -17,7 +17,7 @@ #include "module_io/write_elecstat_pot.h" #include "module_io/write_elf.h" #include "module_parameter/parameter.h" -#include "module_cell/k_vector_utils.h" +#include "source_cell/k_vector_utils.h" #ifdef USE_LIBXC #include "module_io/write_libxc_r.h" diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index f708e85e91..928fe1cf9d 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -11,7 +11,7 @@ #include "source_basis/module_pw/pw_basis.h" //! symmetry analysis -#include "module_cell/module_symmetry/symmetry.h" +#include "source_cell/module_symmetry/symmetry.h" //! electronic states #include "module_elecstate/elecstate.h" diff --git a/source/source_esolver/esolver_gets.cpp b/source/source_esolver/esolver_gets.cpp index bc00f18300..c6c2677ccc 100644 --- a/source/source_esolver/esolver_gets.cpp +++ b/source/source_esolver/esolver_gets.cpp @@ -1,7 +1,7 @@ #include "esolver_gets.h" #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/read_pseudo.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" diff --git a/source/source_esolver/esolver_gets.h b/source/source_esolver/esolver_gets.h index 34717edfb6..a0d163ef4d 100644 --- a/source/source_esolver/esolver_gets.h +++ b/source/source_esolver/esolver_gets.h @@ -2,7 +2,7 @@ #define ESOLVER_GETS_H #include "source_basis/module_nao/two_center_bundle.h" -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" #include "source_esolver/esolver_ks.h" #include diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index 3f11ab4ae1..46f295ee36 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -9,7 +9,7 @@ #include "module_parameter/parameter.h" #include "module_hamilt_lcao/module_dftu/dftu.h" -#include "module_cell/cal_atoms_info.h" +#include "source_cell/cal_atoms_info.h" #include "module_elecstate/elecstate_print.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "source_hsolver/hsolver.h" diff --git a/source/source_esolver/esolver_ks.h b/source/source_esolver/esolver_ks.h index b9e42ea457..da6a5c3514 100644 --- a/source/source_esolver/esolver_ks.h +++ b/source/source_esolver/esolver_ks.h @@ -9,7 +9,7 @@ // for plane wave basis set #include "source_basis/module_pw/pw_basis_k.h" // for k-points in Brillouin zone -#include "module_cell/klist.h" +#include "source_cell/klist.h" // for charge mixing #include "module_elecstate/module_charge/charge_mixing.h" // for electronic wave functions diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 7c565a6fde..37c8575bc8 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -35,7 +35,7 @@ #include "module_io/write_vxc_r.hpp" #include "source_base/global_function.h" -#include "module_cell/module_neighbor/sltk_grid_driver.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/cal_ux.h" #include "module_elecstate/module_charge/symmetry_rho.h" #include "module_elecstate/occupy.h" diff --git a/source/source_esolver/esolver_lj.cpp b/source/source_esolver/esolver_lj.cpp index 6fca6a248a..70976ac205 100644 --- a/source/source_esolver/esolver_lj.cpp +++ b/source/source_esolver/esolver_lj.cpp @@ -1,7 +1,7 @@ #include "esolver_lj.h" #include "module_parameter/parameter.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" diff --git a/source/source_esolver/lcao_before_scf.cpp b/source/source_esolver/lcao_before_scf.cpp index f328b786e3..418c09ce41 100644 --- a/source/source_esolver/lcao_before_scf.cpp +++ b/source/source_esolver/lcao_before_scf.cpp @@ -5,8 +5,8 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" // #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index b9a38e1c7f..bd30d3748d 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -6,8 +6,8 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" // #include "source_base/timer.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" -#include "module_cell/module_neighbor/sltk_grid_driver.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" diff --git a/source/source_esolver/pw_setup.h b/source/source_esolver/pw_setup.h index ea1fffd4b2..331c4b2b39 100644 --- a/source/source_esolver/pw_setup.h +++ b/source/source_esolver/pw_setup.h @@ -4,11 +4,11 @@ //! Input parameters #include "module_parameter/parameter.h" //! Unit cell information -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" //! Plane wave basis #include "source_basis/module_pw/pw_basis.h" //! K points in Brillouin zone -#include "module_cell/klist.h" +#include "source_cell/klist.h" //! Plane wave basis set for k points #include "source_basis/module_pw/pw_basis_k.h" diff --git a/source/source_esolver/test/for_test.h b/source/source_esolver/test/for_test.h index 0437d7f2dc..c8defbb8e7 100644 --- a/source/source_esolver/test/for_test.h +++ b/source/source_esolver/test/for_test.h @@ -1,7 +1,7 @@ #ifndef TEST_ESOLVER_H #define TEST_ESOLVER_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" UnitCell::UnitCell() { diff --git a/source/source_hsolver/parallel_k2d.h b/source/source_hsolver/parallel_k2d.h index ef799a103a..4b825d152b 100644 --- a/source/source_hsolver/parallel_k2d.h +++ b/source/source_hsolver/parallel_k2d.h @@ -2,7 +2,7 @@ #define PARALLEL_K2D_H #include "source_base/parallel_2d.h" -#include "module_cell/parallel_kpoints.h" +#include "source_cell/parallel_kpoints.h" #include "module_hamilt_general/matrixblock.h" #ifdef __MPI #include "mpi.h" diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt index ca4504c612..866d982ecf 100644 --- a/source/source_hsolver/test/CMakeLists.txt +++ b/source/source_hsolver/test/CMakeLists.txt @@ -6,7 +6,7 @@ if (ENABLE_MPI) AddTest( TARGET MODULE_HSOLVER_parak2d_test LIBS parameter ${math_libs} base device MPI::MPI_CXX - SOURCES parallel_k2d_test.cpp ../parallel_k2d.cpp ../../module_cell/parallel_kpoints.cpp + SOURCES parallel_k2d_test.cpp ../parallel_k2d.cpp ../../source_cell/parallel_kpoints.cpp ) AddTest( TARGET MODULE_HSOLVER_bpcg diff --git a/source/source_hsolver/test/hsolver_supplementary_mock.h b/source/source_hsolver/test/hsolver_supplementary_mock.h index 1529202dab..06e4ec54ae 100644 --- a/source/source_hsolver/test/hsolver_supplementary_mock.h +++ b/source/source_hsolver/test/hsolver_supplementary_mock.h @@ -123,4 +123,4 @@ void Stochastic_WF::init(K_Vectors* p_kv, const int npwx_in) this->nks = nks_in;*/ } -#include "module_cell/klist.h" +#include "source_cell/klist.h" diff --git a/source/source_main/driver.h b/source/source_main/driver.h index 24669e6e97..d0ef395875 100644 --- a/source/source_main/driver.h +++ b/source/source_main/driver.h @@ -1,7 +1,7 @@ #ifndef DRIVER_H #define DRIVER_H -#include "module_cell/unitcell.h" +#include "source_cell/unitcell.h" class Driver { diff --git a/source/source_main/driver_run.cpp b/source/source_main/driver_run.cpp index 6984ab08ed..ab68402921 100644 --- a/source/source_main/driver_run.cpp +++ b/source/source_main/driver_run.cpp @@ -1,6 +1,6 @@ #include "source_main/driver.h" -#include "module_cell/check_atomic_stru.h" -#include "module_cell/module_neighbor/sltk_atom_arrange.h" +#include "source_cell/check_atomic_stru.h" +#include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "module_io/para_json.h"