diff --git a/python/pyabacus/CMakeLists.txt b/python/pyabacus/CMakeLists.txt index 1bede245c6..30896c01dd 100644 --- a/python/pyabacus/CMakeLists.txt +++ b/python/pyabacus/CMakeLists.txt @@ -79,7 +79,7 @@ set(BASE_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/base") add_subdirectory(${ABACUS_SOURCE_DIR}/source_base ${BASE_BINARY_DIR}) # add parameter set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter") -add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR}) +add_subdirectory(${ABACUS_SOURCE_DIR}/source_io/module_parameter ${PARAMETER_BINARY_DIR}) # add orb set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb") add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR}) diff --git a/python/pyabacus/CONTRIBUTING.md b/python/pyabacus/CONTRIBUTING.md index 1224afdf6b..c55150bfc8 100644 --- a/python/pyabacus/CONTRIBUTING.md +++ b/python/pyabacus/CONTRIBUTING.md @@ -144,7 +144,7 @@ set(BASE_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/base") add_subdirectory(${ABACUS_SOURCE_DIR}/source_base ${BASE_BINARY_DIR}) # Add parameter set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter") -add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR}) +add_subdirectory(${ABACUS_SOURCE_DIR}/source_io/module_parameter ${PARAMETER_BINARY_DIR}) # Add orb set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb") add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR}) diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index 1e193d98d0..6ed21242e7 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -15,7 +15,7 @@ add_subdirectory(source_lcao/module_gint) add_subdirectory(source_io) add_subdirectory(source_relax) add_subdirectory(source_lcao/module_ri) -add_subdirectory(module_parameter) +add_subdirectory(source_io/module_parameter) add_subdirectory(module_lr) # add by jghan diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 3d05cbc3dc..d2f9999283 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -54,12 +54,12 @@ VPATH=./src_global:\ ./source_pw/module_pwdft/module_exx_helper:\ ./source_pw/module_stodft/kernels:\ ./source_lcao/module_hcontainer:\ -./source_lcao/hamilt_lcaodft:\ +./source_lcao:\ ./source_lcao/module_rt:\ ./source_lcao/module_deepks:\ ./source_lcao/module_dftu:\ ./source_lcao/module_deltaspin:\ -./source_lcao/hamilt_lcaodft/operator_lcao:\ +./source_lcao/module_operator_lcao:\ ./source_lcao/module_gint:\ ./source_lcao/module_gint/temp_gint:\ ./source_relax:\ @@ -68,7 +68,7 @@ VPATH=./src_global:\ ./source_io/json_output:\ ./src_ri:\ ./source_lcao/module_ri:\ -./module_parameter:\ +./source_io/module_parameter:\ ./module_lr:\ ./module_lr/ao_to_mo_transformer:\ ./module_lr/dm_trans:\ diff --git a/source/module_lr/dm_trans/dmr_complex.cpp b/source/module_lr/dm_trans/dmr_complex.cpp index 88170ae201..8009409d5d 100644 --- a/source/module_lr/dm_trans/dmr_complex.cpp +++ b/source/module_lr/dm_trans/dmr_complex.cpp @@ -1,6 +1,6 @@ #include "source_estate/module_dm/density_matrix.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/libm/libm.h" namespace elecstate { diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp index fa7c5bbd23..e3a0ec0c78 100644 --- a/source/module_lr/esolver_lrtd_lcao.cpp +++ b/source/module_lr/esolver_lrtd_lcao.cpp @@ -7,14 +7,14 @@ #include "module_lr/hsolver_lrtd.hpp" #include "module_lr/lr_spectrum.h" #include -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_io/read_wfc_nao.h" #include "source_io/cube_io.h" #include "source_io/print_info.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "module_lr/utils/lr_util_print.h" #include "source_base/scalapack_connector.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "module_lr/ri_benchmark/ri_benchmark.h" #include "module_lr/operator_casida/operator_lr_diag.h" // for precondition diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h index d234340908..0539b85c34 100644 --- a/source/module_lr/esolver_lrtd_lcao.h +++ b/source/module_lr/esolver_lrtd_lcao.h @@ -1,6 +1,6 @@ #pragma once #include "source_esolver/esolver_fp.h" -#include "module_parameter/input_parameter.h" +#include "source_io/module_parameter/input_parameter.h" #include "source_cell/unitcell.h" #include "source_hamilt/hamilt.h" #include "source_estate/elecstate.h" diff --git a/source/module_lr/hsolver_lrtd.hpp b/source/module_lr/hsolver_lrtd.hpp index 20a0c1c8f3..0decded422 100644 --- a/source/module_lr/hsolver_lrtd.hpp +++ b/source/module_lr/hsolver_lrtd.hpp @@ -1,5 +1,5 @@ #pragma once -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_hsolver/diago_david.h" #include "source_hsolver/diago_dav_subspace.h" #include "source_hsolver/diago_cg.h" diff --git a/source/module_lr/lr_spectrum.cpp b/source/module_lr/lr_spectrum.cpp index cbfc5e0199..54cfcea915 100644 --- a/source/module_lr/lr_spectrum.cpp +++ b/source/module_lr/lr_spectrum.cpp @@ -1,6 +1,6 @@ #include "lr_spectrum.h" #include "module_lr/utils/lr_util.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "module_lr/dm_trans/dm_trans.h" #include "source_base/parallel_reduce.h" #include "module_lr/utils/lr_util.h" diff --git a/source/module_lr/lr_spectrum_velocity.cpp b/source/module_lr/lr_spectrum_velocity.cpp index 81c35c5820..3625fb3117 100644 --- a/source/module_lr/lr_spectrum_velocity.cpp +++ b/source/module_lr/lr_spectrum_velocity.cpp @@ -2,7 +2,7 @@ #include "module_lr/dm_trans/dm_trans.h" #include "module_lr/utils/lr_util_hcontainer.h" #include "math.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" namespace LR { diff --git a/source/module_lr/operator_casida/operator_lr_hxc.cpp b/source/module_lr/operator_casida/operator_lr_hxc.cpp index 9f973656c4..606cf707c4 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.cpp +++ b/source/module_lr/operator_casida/operator_lr_hxc.cpp @@ -1,12 +1,12 @@ #include "operator_lr_hxc.h" #include -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/blas_connector.h" #include "source_base/timer.h" #include "module_lr/utils/lr_util.h" #include "module_lr/utils/lr_util_hcontainer.h" #include "module_lr/utils/lr_util_print.h" -// #include "source_lcao/hamilt_lcaodft/DM_gamma_2d_to_grid.h" +// #include "source_lcao/DM_gamma_2d_to_grid.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "module_lr/ao_to_mo_transformer/ao_to_mo.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/module_lr/potentials/pot_hxc_lrtd.cpp b/source/module_lr/potentials/pot_hxc_lrtd.cpp index b060f16211..ade738ea06 100644 --- a/source/module_lr/potentials/pot_hxc_lrtd.cpp +++ b/source/module_lr/potentials/pot_hxc_lrtd.cpp @@ -1,5 +1,5 @@ #include "pot_hxc_lrtd.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" diff --git a/source/module_lr/potentials/xc_kernel.cpp b/source/module_lr/potentials/xc_kernel.cpp index 1a4d22ed8b..b18c6644fa 100644 --- a/source/module_lr/potentials/xc_kernel.cpp +++ b/source/module_lr/potentials/xc_kernel.cpp @@ -1,6 +1,6 @@ #include "xc_kernel.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "module_lr/utils/lr_util.h" #include "module_lr/utils/lr_util_xc.hpp" diff --git a/source/module_lr/utils/gint_move.hpp b/source/module_lr/utils/gint_move.hpp index 9099717e44..1e58eee0f2 100644 --- a/source/module_lr/utils/gint_move.hpp +++ b/source/module_lr/utils/gint_move.hpp @@ -1,6 +1,6 @@ #include "lr_util.h" #include "source_lcao/module_gint/gint_gamma.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_gint/gint_k.h" #include "source_lcao/module_gint/grid_technique.h" diff --git a/source/source_base/global_file.cpp b/source/source_base/global_file.cpp index b77fec489c..a7dd287300 100644 --- a/source/source_base/global_file.cpp +++ b/source/source_base/global_file.cpp @@ -11,7 +11,7 @@ #include #include #include "global_function.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "global_variable.h" #include "source_base/parallel_common.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_base/parallel_global.cpp b/source/source_base/parallel_global.cpp index 7889b0f446..6e5d1b2185 100644 --- a/source/source_base/parallel_global.cpp +++ b/source/source_base/parallel_global.cpp @@ -14,7 +14,7 @@ #include "source_base/global_function.h" #include "source_base/parallel_common.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // #include "source_base/tool_quit.h" #include "source_main/version.h" diff --git a/source/source_base/test/global_file_test.cpp b/source/source_base/test/global_file_test.cpp index b0e34f9050..f44a938e84 100644 --- a/source/source_base/test/global_file_test.cpp +++ b/source/source_base/test/global_file_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "../global_file.h" #include "../global_variable.h" diff --git a/source/source_base/test/global_function_test.cpp b/source/source_base/test/global_function_test.cpp index 00b601136e..3a5458c234 100644 --- a/source/source_base/test/global_function_test.cpp +++ b/source/source_base/test/global_function_test.cpp @@ -1,7 +1,7 @@ #include "../global_function.h" #include "../global_variable.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "../vector3.h" #include "../tool_quit.h" diff --git a/source/source_base/test/tool_quit_test.cpp b/source/source_base/test/tool_quit_test.cpp index 1119fc4064..75117a398b 100644 --- a/source/source_base/test/tool_quit_test.cpp +++ b/source/source_base/test/tool_quit_test.cpp @@ -1,7 +1,7 @@ #include "../tool_quit.h" #include "../global_variable.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "gtest/gtest.h" #include "gmock/gmock.h" diff --git a/source/source_base/tool_quit.cpp b/source/source_base/tool_quit.cpp index 6eb48c421a..8798deb0e0 100644 --- a/source/source_base/tool_quit.cpp +++ b/source/source_base/tool_quit.cpp @@ -7,7 +7,7 @@ #else #include "global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "global_file.h" #include "timer.h" #include "memory.h" diff --git a/source/source_basis/module_ao/ORB_atomic.cpp b/source/source_basis/module_ao/ORB_atomic.cpp index 99f5953bda..efdc611859 100644 --- a/source/source_basis/module_ao/ORB_atomic.cpp +++ b/source/source_basis/module_ao/ORB_atomic.cpp @@ -1,6 +1,6 @@ #include "ORB_atomic.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" Numerical_Orbital_AtomRelation Numerical_Orbital::NOAR; Numerical_Orbital::Numerical_Orbital() diff --git a/source/source_basis/module_ao/ORB_atomic_lm.cpp b/source/source_basis/module_ao/ORB_atomic_lm.cpp index 72729e91ed..8edf20b2cc 100644 --- a/source/source_basis/module_ao/ORB_atomic_lm.cpp +++ b/source/source_basis/module_ao/ORB_atomic_lm.cpp @@ -1,6 +1,6 @@ #include "ORB_atomic_lm.h" #include "source_base/sph_bessel_recursive.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/blas_connector.h" #include "source_base/timer.h" #include "source_base/math_integral.h" diff --git a/source/source_basis/module_ao/ORB_nonlocal_lm.cpp b/source/source_basis/module_ao/ORB_nonlocal_lm.cpp index 361ecda7a3..fd7dfab16c 100644 --- a/source/source_basis/module_ao/ORB_nonlocal_lm.cpp +++ b/source/source_basis/module_ao/ORB_nonlocal_lm.cpp @@ -7,7 +7,7 @@ #include "source_base/math_sphbes.h" #include "source_base/mathzone.h" /// use Polynomial_Interpolation_xy, Spherical_Bessel #include "source_base/mathzone_add1.h" /// use SplineD2 -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_basis/module_ao/ORB_read.cpp b/source/source_basis/module_ao/ORB_read.cpp index 8cb0e4075f..50d7e70eb9 100644 --- a/source/source_basis/module_ao/ORB_read.cpp +++ b/source/source_basis/module_ao/ORB_read.cpp @@ -4,7 +4,7 @@ #include "source_base/parallel_common.h" #include "source_base/timer.h" #include "source_base/tool_check.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_basis/module_ao/test/CMakeLists.txt b/source/source_basis/module_ao/test/CMakeLists.txt index d386cc490e..c34e6bfe1d 100644 --- a/source/source_basis/module_ao/test/CMakeLists.txt +++ b/source/source_basis/module_ao/test/CMakeLists.txt @@ -37,8 +37,8 @@ list(APPEND depend_files ../ORB_nonlocal_lm.cpp ../ORB_gaunt_table.cpp ../parallel_orbitals.cpp - ../../../source_lcao/hamilt_lcaodft/center2_orb-orb11.cpp - ../../../source_lcao/hamilt_lcaodft/center2_orb.cpp + ../../../source_lcao/center2_orb-orb11.cpp + ../../../source_lcao/center2_orb.cpp ) install(DIRECTORY GaAs DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests) 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 7ddca6d505..b4642d905c 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 @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "source_base/math_integral.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include #include 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 7a6cd2edcf..7b91df935e 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 @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "source_base/global_function.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_base/global_variable.h" #include "source_base/math_integral.h" diff --git a/source/source_basis/module_ao/test/ORB_unittest.h b/source/source_basis/module_ao/test/ORB_unittest.h index 0b66f04e79..b8c2d70f14 100644 --- a/source/source_basis/module_ao/test/ORB_unittest.h +++ b/source/source_basis/module_ao/test/ORB_unittest.h @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_basis/module_ao/ORB_control.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" +#include "source_lcao/center2_orb-orb11.h" #include "gtest/gtest.h" //#include "mock_center2.h" diff --git a/source/source_basis/module_nao/beta_radials.cpp b/source/source_basis/module_nao/beta_radials.cpp index 5bef8dbe3e..34137c993c 100644 --- a/source/source_basis/module_nao/beta_radials.cpp +++ b/source/source_basis/module_nao/beta_radials.cpp @@ -1,6 +1,6 @@ #include "source_basis/module_nao/beta_radials.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" #include "source_base/parallel_common.h" #include "source_base/tool_quit.h" diff --git a/source/source_basis/module_nao/numerical_radial.cpp b/source/source_basis/module_nao/numerical_radial.cpp index 591801540d..45c6c274b9 100644 --- a/source/source_basis/module_nao/numerical_radial.cpp +++ b/source/source_basis/module_nao/numerical_radial.cpp @@ -11,7 +11,7 @@ #include "source_base/global_variable.h" #include "source_base/math_integral.h" #include "source_base/spherical_bessel_transformer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" using ModuleBase::PI; diff --git a/source/source_basis/module_nao/two_center_bundle.cpp b/source/source_basis/module_nao/two_center_bundle.cpp index 4acaeb6e2d..b7c9dc9cfb 100644 --- a/source/source_basis/module_nao/two_center_bundle.cpp +++ b/source/source_basis/module_nao/two_center_bundle.cpp @@ -5,7 +5,7 @@ #include "source_base/parallel_common.h" #include "source_base/ylm.h" #include "source_basis/module_nao/real_gaunt_table.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_basis/module_pw/pw_basis_k.cpp b/source/source_basis/module_pw/pw_basis_k.cpp index 306369a7c6..6aeeb61dd7 100644 --- a/source/source_basis/module_pw/pw_basis_k.cpp +++ b/source/source_basis/module_pw/pw_basis_k.cpp @@ -3,7 +3,7 @@ #include "source_base/constants.h" #include "source_base/memory.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include namespace ModulePW diff --git a/source/source_basis/module_pw/pw_basis_sup.cpp b/source/source_basis/module_pw/pw_basis_sup.cpp index 6408bd3627..d88345016a 100644 --- a/source/source_basis/module_pw/pw_basis_sup.cpp +++ b/source/source_basis/module_pw/pw_basis_sup.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" #include "pw_basis.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModulePW { diff --git a/source/source_basis/module_pw/pw_distributeg.cpp b/source/source_basis/module_pw/pw_distributeg.cpp index e3f8b791bd..32ac9e260b 100644 --- a/source/source_basis/module_pw/pw_distributeg.cpp +++ b/source/source_basis/module_pw/pw_distributeg.cpp @@ -2,7 +2,7 @@ #include "source_base/tool_quit.h" #include "source_base/global_function.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModulePW { /** diff --git a/source/source_basis/module_pw/test/Makefile b/source/source_basis/module_pw/test/Makefile index 7d62b4a997..255cc5d8bf 100644 --- a/source/source_basis/module_pw/test/Makefile +++ b/source/source_basis/module_pw/test/Makefile @@ -106,7 +106,7 @@ VPATH=../../../source_main\ ../../../source_base/module_device\ ../../../source_base/module_container/ATen/core\ ../../../source_base/module_container/ATen\ -../../../module_parameter\ +../../../source_io/module_parameter\ ../module_fft\ ../\ diff --git a/source/source_cell/atom_pseudo.cpp b/source/source_cell/atom_pseudo.cpp index f4a6dae50d..9a91792828 100644 --- a/source/source_cell/atom_pseudo.cpp +++ b/source/source_cell/atom_pseudo.cpp @@ -1,7 +1,7 @@ #include "atom_pseudo.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" Atom_pseudo::Atom_pseudo() { } diff --git a/source/source_cell/atom_spec.cpp b/source/source_cell/atom_spec.cpp index 6cf293c69e..e4ee60ecc9 100644 --- a/source/source_cell/atom_spec.cpp +++ b/source/source_cell/atom_spec.cpp @@ -1,5 +1,5 @@ #include "atom_spec.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include Atom::Atom() diff --git a/source/source_cell/bcast_cell.cpp b/source/source_cell/bcast_cell.cpp index 1229a3c7f8..bb23fd82fe 100644 --- a/source/source_cell/bcast_cell.cpp +++ b/source/source_cell/bcast_cell.cpp @@ -1,6 +1,6 @@ #include "unitcell.h" #include "source_base/parallel_common.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __EXX #include "source_lcao/module_ri/serialization_cereal.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_cell/cal_atoms_info.h b/source/source_cell/cal_atoms_info.h index 07dc9f99b9..c706575843 100644 --- a/source/source_cell/cal_atoms_info.h +++ b/source/source_cell/cal_atoms_info.h @@ -1,6 +1,6 @@ #ifndef CAL_ATOMS_INFO_H #define CAL_ATOMS_INFO_H -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/cal_nelec_nband.h" class CalAtomsInfo { diff --git a/source/source_cell/k_vector_utils.cpp b/source/source_cell/k_vector_utils.cpp index 0b7754ae92..d21a5ceb81 100644 --- a/source/source_cell/k_vector_utils.cpp +++ b/source/source_cell/k_vector_utils.cpp @@ -10,7 +10,7 @@ #include "source_base/formatter.h" #include "source_base/parallel_common.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace KVectorUtils { diff --git a/source/source_cell/klist.cpp b/source/source_cell/klist.cpp index b0cbd3cb4b..694411b3cf 100644 --- a/source/source_cell/klist.cpp +++ b/source/source_cell/klist.cpp @@ -9,7 +9,7 @@ #include "source_cell/module_symmetry/symmetry.h" #include "source_pw/module_pwdft/global.h" #include "source_io/berryphase.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void K_Vectors::cal_ik_global() { diff --git a/source/source_cell/module_neighbor/sltk_atom_arrange.cpp b/source/source_cell/module_neighbor/sltk_atom_arrange.cpp index 5f88c9a3e8..d2716fa473 100644 --- a/source/source_cell/module_neighbor/sltk_atom_arrange.cpp +++ b/source/source_cell/module_neighbor/sltk_atom_arrange.cpp @@ -1,7 +1,7 @@ #include "sltk_atom_arrange.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "sltk_grid.h" #include "sltk_grid_driver.h" diff --git a/source/source_cell/module_neighbor/sltk_grid_driver.cpp b/source/source_cell/module_neighbor/sltk_grid_driver.cpp index 018318aade..315ce28b09 100644 --- a/source/source_cell/module_neighbor/sltk_grid_driver.cpp +++ b/source/source_cell/module_neighbor/sltk_grid_driver.cpp @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef _OPENMP #include diff --git a/source/source_cell/module_neighbor/test/sltk_atom_arrange_test.cpp b/source/source_cell/module_neighbor/test/sltk_atom_arrange_test.cpp index b8ac024e19..329554d62c 100644 --- a/source/source_cell/module_neighbor/test/sltk_atom_arrange_test.cpp +++ b/source/source_cell/module_neighbor/test/sltk_atom_arrange_test.cpp @@ -1,7 +1,7 @@ #include "../sltk_atom_arrange.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include #include diff --git a/source/source_cell/module_neighbor/test/sltk_grid_test.cpp b/source/source_cell/module_neighbor/test/sltk_grid_test.cpp index 48d74a890f..044feafc2d 100644 --- a/source/source_cell/module_neighbor/test/sltk_grid_test.cpp +++ b/source/source_cell/module_neighbor/test/sltk_grid_test.cpp @@ -4,7 +4,7 @@ #define private public #include "../sltk_grid.h" #include "prepare_unitcell.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_cell/read_stru.h" #ifdef __LCAO diff --git a/source/source_cell/module_symmetry/symm_analysis.cpp b/source/source_cell/module_symmetry/symm_analysis.cpp index b375864388..b79ee608b4 100644 --- a/source/source_cell/module_symmetry/symm_analysis.cpp +++ b/source/source_cell/module_symmetry/symm_analysis.cpp @@ -1,5 +1,5 @@ #include "symmetry.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" using namespace ModuleSymmetry; diff --git a/source/source_cell/module_symmetry/symm_lattice.cpp b/source/source_cell/module_symmetry/symm_lattice.cpp index d541aaf833..5d2899c02b 100644 --- a/source/source_cell/module_symmetry/symm_lattice.cpp +++ b/source/source_cell/module_symmetry/symm_lattice.cpp @@ -1,7 +1,7 @@ #include "symmetry.h" using namespace ModuleSymmetry; -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" //--------------------------------------------------- // The lattice will be transformed to a 'standard diff --git a/source/source_cell/module_symmetry/symm_rho.cpp b/source/source_cell/module_symmetry/symm_rho.cpp index 0b5bac03b9..05c4f322fe 100644 --- a/source/source_cell/module_symmetry/symm_rho.cpp +++ b/source/source_cell/module_symmetry/symm_rho.cpp @@ -2,7 +2,7 @@ using namespace ModuleSymmetry; #include "source_base/libm/libm.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void Symmetry::rho_symmetry( double *rho, const int &nr1, const int &nr2, const int &nr3) diff --git a/source/source_cell/module_symmetry/symmetry_basic.cpp b/source/source_cell/module_symmetry/symmetry_basic.cpp index dbbb3650f8..6966256100 100644 --- a/source/source_cell/module_symmetry/symmetry_basic.cpp +++ b/source/source_cell/module_symmetry/symmetry_basic.cpp @@ -1,6 +1,6 @@ #include "symmetry.h" #include "source_base/mymath.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" bool ModuleSymmetry::test_brav = 0; diff --git a/source/source_cell/read_atom_species.cpp b/source/source_cell/read_atom_species.cpp index b5ca0df5e5..54e131e6b3 100644 --- a/source/source_cell/read_atom_species.cpp +++ b/source/source_cell/read_atom_species.cpp @@ -1,6 +1,6 @@ #include "read_stru.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/tool_title.h" #ifdef __EXX #include "source_pw/module_pwdft/global.h" diff --git a/source/source_cell/read_atoms.cpp b/source/source_cell/read_atoms.cpp index c027d25870..5162e6134e 100644 --- a/source/source_cell/read_atoms.cpp +++ b/source/source_cell/read_atoms.cpp @@ -4,7 +4,7 @@ #include #include "unitcell.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/print_cell.h" #include "source_cell/read_stru.h" #include "source_estate/read_orb.h" diff --git a/source/source_cell/read_pp.cpp b/source/source_cell/read_pp.cpp index 3210ba7054..08366962d0 100644 --- a/source/source_cell/read_pp.cpp +++ b/source/source_cell/read_pp.cpp @@ -1,6 +1,6 @@ #include "read_pp.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include // Peize Lin fix bug about strcpy 2016-08-02 diff --git a/source/source_cell/read_pp_complete.cpp b/source/source_cell/read_pp_complete.cpp index 2f98e0c095..e3b58487bf 100644 --- a/source/source_cell/read_pp_complete.cpp +++ b/source/source_cell/read_pp_complete.cpp @@ -1,5 +1,5 @@ #include "read_pp.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void Pseudopot_upf::complete_default(Atom_pseudo& pp) { diff --git a/source/source_cell/setup_nonlocal.cpp b/source/source_cell/setup_nonlocal.cpp index 31ac3352a1..ba3f915315 100644 --- a/source/source_cell/setup_nonlocal.cpp +++ b/source/source_cell/setup_nonlocal.cpp @@ -1,7 +1,7 @@ #include "setup_nonlocal.h" #include "source_base/parallel_common.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __LCAO //#include "../source_pw/module_pwdft/global.h" diff --git a/source/source_cell/test/atom_pseudo_test.cpp b/source/source_cell/test/atom_pseudo_test.cpp index d299169de0..502c54ac2b 100644 --- a/source/source_cell/test/atom_pseudo_test.cpp +++ b/source/source_cell/test/atom_pseudo_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include #ifdef __MPI diff --git a/source/source_cell/test/atom_spec_test.cpp b/source/source_cell/test/atom_spec_test.cpp index e2851cf29b..4fc633dc76 100644 --- a/source/source_cell/test/atom_spec_test.cpp +++ b/source/source_cell/test/atom_spec_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include #ifdef __MPI diff --git a/source/source_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp index 3255b5f805..ee9c320409 100644 --- a/source/source_cell/test/klist_test.cpp +++ b/source/source_cell/test/klist_test.cpp @@ -16,7 +16,7 @@ #include "source_pw/module_pwdft/VNL_in_pw.h" #include "source_pw/module_pwdft/parallel_grid.h" #include "source_io/berryphase.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_base/mathzone.h" #include "source_base/parallel_global.h" diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp index 423439ecdf..2b03a169ab 100644 --- a/source/source_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -1,7 +1,7 @@ #include "source_base/mathzone.h" #include "source_base/parallel_global.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_cell/parallel_kpoints.h" diff --git a/source/source_cell/test/pseudo_nc_test.cpp b/source/source_cell/test/pseudo_nc_test.cpp index 21242b493e..3ed2af5bd2 100644 --- a/source/source_cell/test/pseudo_nc_test.cpp +++ b/source/source_cell/test/pseudo_nc_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include diff --git a/source/source_cell/test/read_pp_test.cpp b/source/source_cell/test/read_pp_test.cpp index 830089b4dd..069eaa1ac7 100644 --- a/source/source_cell/test/read_pp_test.cpp +++ b/source/source_cell/test/read_pp_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include /************************************************ diff --git a/source/source_cell/test/support/mock_unitcell.cpp b/source/source_cell/test/support/mock_unitcell.cpp index db806e047f..46d7303f56 100644 --- a/source/source_cell/test/support/mock_unitcell.cpp +++ b/source/source_cell/test/support/mock_unitcell.cpp @@ -1,6 +1,6 @@ #include "source_cell/unitcell.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private /* README: diff --git a/source/source_cell/test/unitcell_test.cpp b/source/source_cell/test/unitcell_test.cpp index eeb54cc0b4..8550d955a1 100644 --- a/source/source_cell/test/unitcell_test.cpp +++ b/source/source_cell/test/unitcell_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_estate/cal_ux.h" #include "source_estate/read_orb.h" diff --git a/source/source_cell/test/unitcell_test_para.cpp b/source/source_cell/test/unitcell_test_para.cpp index d7027a2fac..81f0a65055 100644 --- a/source/source_cell/test/unitcell_test_para.cpp +++ b/source/source_cell/test/unitcell_test_para.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "memory" #include "source_base/global_variable.h" @@ -35,7 +35,7 @@ Magnetism::~Magnetism() delete[] this->start_mag; } #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private /************************************************ diff --git a/source/source_cell/test/unitcell_test_readpp.cpp b/source/source_cell/test/unitcell_test_readpp.cpp index 4c876b4c78..f0cf7c3539 100644 --- a/source/source_cell/test/unitcell_test_readpp.cpp +++ b/source/source_cell/test/unitcell_test_readpp.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "memory" #include "source_base/global_variable.h" @@ -28,7 +28,7 @@ Magnetism::Magnetism() { } Magnetism::~Magnetism() { delete[] this->start_mag; } #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private /************************************************ diff --git a/source/source_cell/test/unitcell_test_setupcell.cpp b/source/source_cell/test/unitcell_test_setupcell.cpp index ae2ca761ee..3bb2cd7e85 100644 --- a/source/source_cell/test/unitcell_test_setupcell.cpp +++ b/source/source_cell/test/unitcell_test_setupcell.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "memory" #include "source_base/mathzone.h" diff --git a/source/source_cell/test_pw/unitcell_test_pw.cpp b/source/source_cell/test_pw/unitcell_test_pw.cpp index 33d7d5a8ae..52d52236a7 100644 --- a/source/source_cell/test_pw/unitcell_test_pw.cpp +++ b/source/source_cell/test_pw/unitcell_test_pw.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "memory" #include "source_base/mathzone.h" diff --git a/source/source_cell/unitcell.cpp b/source/source_cell/unitcell.cpp index 337eab349b..44b620089c 100644 --- a/source/source_cell/unitcell.cpp +++ b/source/source_cell/unitcell.cpp @@ -6,13 +6,13 @@ #include "source_base/global_variable.h" #include "unitcell.h" #include "bcast_cell.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.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" #include "source_base/parallel_common.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MPI #include "mpi.h" diff --git a/source/source_esolver/esolver.cpp b/source/source_esolver/esolver.cpp index bac35d027b..25840d9993 100644 --- a/source/source_esolver/esolver.cpp +++ b/source/source_esolver/esolver.cpp @@ -3,7 +3,7 @@ #include "esolver_ks_pw.h" #include "esolver_sdft_pw.h" #include "source_base/module_device/device.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __LCAO #include "esolver_dm2rho.h" #include "esolver_gets.h" @@ -19,7 +19,7 @@ extern "C" #include "esolver_dp.h" #include "esolver_lj.h" #include "esolver_of.h" -#include "module_parameter/md_parameter.h" +#include "source_io/module_parameter/md_parameter.h" #include diff --git a/source/source_esolver/esolver.h b/source/source_esolver/esolver.h index a6ba780533..58238dcb1b 100644 --- a/source/source_esolver/esolver.h +++ b/source/source_esolver/esolver.h @@ -3,7 +3,7 @@ #include "source_base/matrix.h" #include "source_cell/unitcell.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_dm2rho.cpp b/source/source_esolver/esolver_dm2rho.cpp index d83ecac37e..07b458206e 100644 --- a/source/source_esolver/esolver_dm2rho.cpp +++ b/source/source_esolver/esolver_dm2rho.cpp @@ -4,9 +4,9 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_estate/elecstate_lcao.h" #include "source_estate/read_pseudo.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/LCAO_domain.h" +#include "source_lcao/hamilt_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_io/cube_io.h" #include "source_io/io_npz.h" #include "source_io/print_info.h" diff --git a/source/source_esolver/esolver_dp.cpp b/source/source_esolver/esolver_dp.cpp index ed9ec1ce67..50ab8b0e78 100644 --- a/source/source_esolver/esolver_dp.cpp +++ b/source/source_esolver/esolver_dp.cpp @@ -1,6 +1,6 @@ /** * @file esolver_dp.cpp -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" * @brief Implementation of ESolver_DP class for DeePMD method. * * This file contains the implementation of the ESolver_DP class, which is used for solving the energy and forces in a diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index 22f5c3a8cd..4d4b522bfe 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -16,7 +16,7 @@ #include "source_io/rhog_io.h" #include "source_io/write_elecstat_pot.h" #include "source_io/write_elf.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/k_vector_utils.h" #ifdef USE_LIBXC diff --git a/source/source_esolver/esolver_gets.cpp b/source/source_esolver/esolver_gets.cpp index 4d44a4252e..300fd532b2 100644 --- a/source/source_esolver/esolver_gets.cpp +++ b/source/source_esolver/esolver_gets.cpp @@ -4,9 +4,9 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_estate/elecstate_lcao.h" #include "source_estate/read_pseudo.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/LCAO_domain.h" +#include "source_lcao/hamilt_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_io/cal_r_overlap_R.h" #include "source_io/print_info.h" #include "source_io/write_HS_R.h" diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index a3dc315b0a..000f13f43b 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -6,7 +6,7 @@ #include "source_base/timer.h" #include "source_base/global_variable.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_dftu/dftu.h" #include "source_cell/cal_atoms_info.h" diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 9a15de02db..4bccc580b4 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -26,10 +26,10 @@ #include "source_io/to_wannier90_lcao_in_pw.h" #include "source_io/write_HS.h" #include "source_io/write_elecstat_pot.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // be careful of hpp, there may be multiple definitions of functions, 20250302, mohan -#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_lcao/hs_matrix_k.hpp" #include "source_io/write_eband_terms.hpp" #include "source_io/write_vxc.hpp" #include "source_io/write_vxc_r.hpp" @@ -39,7 +39,7 @@ #include "source_estate/cal_ux.h" #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/occupy.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" // need DeePKS_init +#include "source_lcao/LCAO_domain.h" // need DeePKS_init #include "source_lcao/module_dftu/dftu.h" #include "source_pw/module_pwdft/global.h" #include "source_io/print_info.h" @@ -51,11 +51,11 @@ #include "source_lcao/module_deepks/LCAO_deepks_interface.h" #endif //-----force& stress------------------- -#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h" +#include "source_lcao/FORCE_STRESS.h" //-----HSolver ElecState Hamilt-------- #include "source_estate/elecstate_lcao.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" // test RDMFT diff --git a/source/source_esolver/esolver_ks_lcao.h b/source/source_esolver/esolver_ks_lcao.h index 1ca827076e..8040ccbbb9 100644 --- a/source/source_esolver/esolver_ks_lcao.h +++ b/source/source_esolver/esolver_ks_lcao.h @@ -4,7 +4,7 @@ #include "esolver_ks.h" // for adjacent atoms -#include "source_lcao/hamilt_lcaodft/record_adj.h" +#include "source_lcao/record_adj.h" // for NAO basis #include "source_basis/module_nao/two_center_bundle.h" diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 483d732962..5c02507027 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -23,15 +23,15 @@ #include "source_pw/module_pwdft/global.h" //-----HSolver ElecState Hamilt-------- -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/cal_ux.h" #include "source_estate/elecstate_lcao.h" #include "source_hsolver/hsolver_lcao.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_psi/psi.h" //-----force& stress------------------- -#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h" +#include "source_lcao/FORCE_STRESS.h" //--------------------------------------------------- diff --git a/source/source_esolver/esolver_ks_lcao_tddft.h b/source/source_esolver/esolver_ks_lcao_tddft.h index 26bd770dc2..f51aa29c9c 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.h +++ b/source/source_esolver/esolver_ks_lcao_tddft.h @@ -3,7 +3,7 @@ #include "esolver_ks.h" #include "esolver_ks_lcao.h" #include "source_base/scalapack_connector.h" // Cpxgemr2d -#include "source_lcao/hamilt_lcaodft/record_adj.h" +#include "source_lcao/record_adj.h" #include "source_psi/psi.h" namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 92b0f942f7..4f1690d2f2 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -31,7 +31,7 @@ #include "source_io/to_wannier90_pw.h" #include "source_io/winput.h" #include "source_io/write_elecstat_pot.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index b121eccc2b..760a597d1c 100644 --- a/source/source_esolver/esolver_ks_pw.cpp +++ b/source/source_esolver/esolver_ks_pw.cpp @@ -31,7 +31,7 @@ #include "source_io/winput.h" #include "source_io/write_dos_pw.h" #include "source_io/write_wfc_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_esolver/esolver_lj.cpp b/source/source_esolver/esolver_lj.cpp index 4510ac9609..3f1dd95f23 100644 --- a/source/source_esolver/esolver_lj.cpp +++ b/source/source_esolver/esolver_lj.cpp @@ -1,5 +1,5 @@ #include "esolver_lj.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_io/output_log.h" diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index c370c79a85..cc0ed32e0b 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -1,6 +1,6 @@ #include "esolver_of.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_io/cube_io.h" #include "source_io/output_log.h" #include "source_io/write_elecstat_pot.h" diff --git a/source/source_esolver/esolver_of_interface.cpp b/source/source_esolver/esolver_of_interface.cpp index ad2d4e3aa8..7051308a00 100644 --- a/source/source_esolver/esolver_of_interface.cpp +++ b/source/source_esolver/esolver_of_interface.cpp @@ -1,6 +1,6 @@ #include "esolver_of.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_of_tool.cpp b/source/source_esolver/esolver_of_tool.cpp index d9e64b1f73..a71b128cf3 100644 --- a/source/source_esolver/esolver_of_tool.cpp +++ b/source/source_esolver/esolver_of_tool.cpp @@ -4,7 +4,7 @@ #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/cal_ux.h" namespace ModuleESolver diff --git a/source/source_esolver/esolver_sdft_pw.cpp b/source/source_esolver/esolver_sdft_pw.cpp index 517c2270e8..fdfaf1700e 100644 --- a/source/source_esolver/esolver_sdft_pw.cpp +++ b/source/source_esolver/esolver_sdft_pw.cpp @@ -8,7 +8,7 @@ #include "source_pw/module_stodft/sto_forces.h" #include "source_pw/module_stodft/sto_stress_pw.h" #include "source_hsolver/diago_iter_assist.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_esolver/lcao_before_scf.cpp b/source/source_esolver/lcao_before_scf.cpp index e9cfcac0c0..237cb41175 100644 --- a/source/source_esolver/lcao_before_scf.cpp +++ b/source/source_esolver/lcao_before_scf.cpp @@ -1,6 +1,6 @@ #include "source_estate/module_charge/symmetry_rho.h" #include "source_esolver/esolver_ks_lcao.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_lcao/module_dftu/dftu.h" #include "source_pw/module_pwdft/global.h" // @@ -14,7 +14,7 @@ #include "source_io/to_wannier90_lcao.h" #include "source_io/to_wannier90_lcao_in_pw.h" #include "source_io/write_HS_R.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/elecstate_tools.h" #ifdef __MLALGO #include "source_lcao/module_deepks/LCAO_deepks.h" @@ -22,9 +22,9 @@ #include "source_base/formatter.h" #include "source_estate/elecstate_lcao.h" #include "source_estate/module_dm/cal_dm_psi.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/LCAO_domain.h" +#include "source_lcao/module_operator_lcao/op_exx_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_io/cube_io.h" #include "source_io/write_elecstat_pot.h" diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index 70bb7b887b..850c74d393 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -1,4 +1,4 @@ -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_lcao/module_dftu/dftu.h" #include "source_esolver/esolver_ks_lcao.h" #include "source_estate/cal_ux.h" @@ -11,16 +11,16 @@ #include "source_io/to_wannier90_lcao.h" #include "source_io/to_wannier90_lcao_in_pw.h" #include "source_io/write_HS_R.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #ifdef __MLALGO #include "source_lcao/module_deepks/LCAO_deepks.h" #endif -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/LCAO_domain.h" +#include "source_lcao/module_operator_lcao/op_exx_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_io/read_wfc_nao.h" #include "source_io/write_elecstat_pot.h" diff --git a/source/source_esolver/pw_others.cpp b/source/source_esolver/pw_others.cpp index 7014717866..3df5f48432 100644 --- a/source/source_esolver/pw_others.cpp +++ b/source/source_esolver/pw_others.cpp @@ -33,7 +33,7 @@ #include "source_io/to_wannier90_pw.h" #include "source_io/winput.h" #include "source_io/write_elecstat_pot.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_esolver/pw_setup.h b/source/source_esolver/pw_setup.h index 331c4b2b39..8f1cd86af4 100644 --- a/source/source_esolver/pw_setup.h +++ b/source/source_esolver/pw_setup.h @@ -2,7 +2,7 @@ #define PW_SETUP_H //! Input parameters -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" //! Unit cell information #include "source_cell/unitcell.h" //! Plane wave basis diff --git a/source/source_estate/cal_nelec_nband.cpp b/source/source_estate/cal_nelec_nband.cpp index 397a569294..24b7bca9c5 100644 --- a/source/source_estate/cal_nelec_nband.cpp +++ b/source/source_estate/cal_nelec_nband.cpp @@ -1,6 +1,6 @@ #include "cal_nelec_nband.h" #include "source_base/constants.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace elecstate { diff --git a/source/source_estate/cal_ux.cpp b/source/source_estate/cal_ux.cpp index f8e4b1c82a..5175e48d5a 100644 --- a/source/source_estate/cal_ux.cpp +++ b/source/source_estate/cal_ux.cpp @@ -1,5 +1,5 @@ #include "cal_ux.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace elecstate { diff --git a/source/source_estate/elecstate.cpp b/source/source_estate/elecstate.cpp index 74a9154cea..72ac36f06b 100644 --- a/source/source_estate/elecstate.cpp +++ b/source/source_estate/elecstate.cpp @@ -1,7 +1,7 @@ #include "elecstate.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/memory.h" #include "source_base/parallel_reduce.h" #include "source_base/tool_title.h" diff --git a/source/source_estate/elecstate.h b/source/source_estate/elecstate.h index c835b27543..bdf5f9cc77 100644 --- a/source/source_estate/elecstate.h +++ b/source/source_estate/elecstate.h @@ -4,7 +4,7 @@ #include "fp_energy.h" #include "source_cell/klist.h" #include "source_estate/module_charge/charge.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_psi/psi.h" #include "module_pot/potential_new.h" diff --git a/source/source_estate/elecstate_energy.cpp b/source/source_estate/elecstate_energy.cpp index c8e1ee4ca0..471dd0df00 100644 --- a/source/source_estate/elecstate_energy.cpp +++ b/source/source_estate/elecstate_energy.cpp @@ -2,7 +2,7 @@ #include "source_base/global_variable.h" #include "source_base/parallel_reduce.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_estate/elecstate_lcao.cpp b/source/source_estate/elecstate_lcao.cpp index 3a0a090e38..0a02774687 100644 --- a/source/source_estate/elecstate_lcao.cpp +++ b/source/source_estate/elecstate_lcao.cpp @@ -7,7 +7,7 @@ #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_lcao/module_gint/grid_technique.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_gint/temp_gint/gint_interface.h" diff --git a/source/source_estate/elecstate_print.cpp b/source/source_estate/elecstate_print.cpp index 4e70931487..ee75357bb5 100644 --- a/source/source_estate/elecstate_print.cpp +++ b/source/source_estate/elecstate_print.cpp @@ -7,7 +7,7 @@ #include "source_estate/module_pot/gatefield.h" #include "source_hamilt/module_xc/xc_functional.h" #include "source_lcao/module_deepks/LCAO_deepks.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "occupy.h" namespace elecstate { diff --git a/source/source_estate/elecstate_pw.cpp b/source/source_estate/elecstate_pw.cpp index 8df26ded24..caffd1211b 100644 --- a/source/source_estate/elecstate_pw.cpp +++ b/source/source_estate/elecstate_pw.cpp @@ -7,7 +7,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace elecstate { diff --git a/source/source_estate/elecstate_pw_sdft.cpp b/source/source_estate/elecstate_pw_sdft.cpp index 5fcab892f9..4c04fbd886 100644 --- a/source/source_estate/elecstate_pw_sdft.cpp +++ b/source/source_estate/elecstate_pw_sdft.cpp @@ -4,7 +4,7 @@ #include "source_base/global_variable.h" #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace elecstate { diff --git a/source/source_estate/fp_energy.cpp b/source/source_estate/fp_energy.cpp index 6f90fc8c31..b84d9a4a52 100644 --- a/source/source_estate/fp_energy.cpp +++ b/source/source_estate/fp_energy.cpp @@ -1,6 +1,6 @@ #include "fp_energy.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" diff --git a/source/source_estate/kernels/elecstate_op.h b/source/source_estate/kernels/elecstate_op.h index d0e4ba1163..70cfcbb2ed 100644 --- a/source/source_estate/kernels/elecstate_op.h +++ b/source/source_estate/kernels/elecstate_op.h @@ -1,6 +1,6 @@ // TODO: This is a temperary location for these functions. // And will be moved to a global module(module base) later. -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifndef source_estate_ELECSTATE_MULTI_DEVICE_H #define source_estate_ELECSTATE_MULTI_DEVICE_H #include diff --git a/source/source_estate/magnetism.cpp b/source/source_estate/magnetism.cpp index 0c03484ce4..22cc4fd9a1 100644 --- a/source/source_estate/magnetism.cpp +++ b/source/source_estate/magnetism.cpp @@ -1,7 +1,7 @@ #include "magnetism.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" //#include "source_estate/module_charge/charge.h" Magnetism::Magnetism() diff --git a/source/source_estate/module_charge/charge.cpp b/source/source_estate/module_charge/charge.cpp index 8696cf951a..e22dbaba8f 100644 --- a/source/source_estate/module_charge/charge.cpp +++ b/source/source_estate/module_charge/charge.cpp @@ -29,7 +29,7 @@ #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index 326c05a16b..93f89fec81 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -3,7 +3,7 @@ #include "charge.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/libm/libm.h" #include "source_base/math_integral.h" #include "source_base/math_sphbes.h" diff --git a/source/source_estate/module_charge/charge_mixing.cpp b/source/source_estate/module_charge/charge_mixing.cpp index 9cf4466a11..a236e3a76d 100644 --- a/source/source_estate/module_charge/charge_mixing.cpp +++ b/source/source_estate/module_charge/charge_mixing.cpp @@ -1,6 +1,6 @@ #include "charge_mixing.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/module_mixing/broyden_mixing.h" #include "source_base/module_mixing/pulay_mixing.h" #include "source_base/timer.h" diff --git a/source/source_estate/module_charge/charge_mixing_dmr.cpp b/source/source_estate/module_charge/charge_mixing_dmr.cpp index 0c000bd876..4987110b0f 100644 --- a/source/source_estate/module_charge/charge_mixing_dmr.cpp +++ b/source/source_estate/module_charge/charge_mixing_dmr.cpp @@ -1,6 +1,6 @@ #include "charge_mixing.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" void Charge_Mixing::allocate_mixing_dmr(const int nnr) diff --git a/source/source_estate/module_charge/charge_mixing_preconditioner.cpp b/source/source_estate/module_charge/charge_mixing_preconditioner.cpp index 630aed07e8..804705be99 100644 --- a/source/source_estate/module_charge/charge_mixing_preconditioner.cpp +++ b/source/source_estate/module_charge/charge_mixing_preconditioner.cpp @@ -1,6 +1,6 @@ #include "charge_mixing.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_estate/module_charge/charge_mixing_residual.cpp b/source/source_estate/module_charge/charge_mixing_residual.cpp index d0f88c2110..819dcbea92 100644 --- a/source/source_estate/module_charge/charge_mixing_residual.cpp +++ b/source/source_estate/module_charge/charge_mixing_residual.cpp @@ -1,6 +1,6 @@ #include "charge_mixing.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/global.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_estate/module_charge/charge_mixing_rho.cpp b/source/source_estate/module_charge/charge_mixing_rho.cpp index e351f37327..6a965c5da2 100644 --- a/source/source_estate/module_charge/charge_mixing_rho.cpp +++ b/source/source_estate/module_charge/charge_mixing_rho.cpp @@ -1,5 +1,5 @@ #include "charge_mixing.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_estate/module_charge/charge_mixing_uspp.cpp b/source/source_estate/module_charge/charge_mixing_uspp.cpp index 00943431cd..10968cd16e 100644 --- a/source/source_estate/module_charge/charge_mixing_uspp.cpp +++ b/source/source_estate/module_charge/charge_mixing_uspp.cpp @@ -1,5 +1,5 @@ #include "charge_mixing.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void Charge_Mixing::divide_data(std::complex* data_d, std::complex*& data_s, diff --git a/source/source_estate/module_charge/charge_mpi.cpp b/source/source_estate/module_charge/charge_mpi.cpp index ffc93dcf0c..db1b458fbf 100644 --- a/source/source_estate/module_charge/charge_mpi.cpp +++ b/source/source_estate/module_charge/charge_mpi.cpp @@ -4,7 +4,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MPI void Charge::init_chgmpi() { diff --git a/source/source_estate/module_dm/cal_dm_psi.cpp b/source/source_estate/module_dm/cal_dm_psi.cpp index 9253bd908d..85a843efd3 100644 --- a/source/source_estate/module_dm/cal_dm_psi.cpp +++ b/source/source_estate/module_dm/cal_dm_psi.cpp @@ -1,6 +1,6 @@ #include "cal_dm_psi.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/blas_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" diff --git a/source/source_estate/module_dm/density_matrix.cpp b/source/source_estate/module_dm/density_matrix.cpp index 024fa141ad..706f4c4b3a 100644 --- a/source/source_estate/module_dm/density_matrix.cpp +++ b/source/source_estate/module_dm/density_matrix.cpp @@ -1,6 +1,6 @@ #include "density_matrix.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/libm/libm.h" #include "source_base/memory.h" #include "source_base/timer.h" diff --git a/source/source_estate/module_dm/density_matrix.h b/source/source_estate/module_dm/density_matrix.h index 26010d0e9f..bc912bbebb 100644 --- a/source/source_estate/module_dm/density_matrix.h +++ b/source/source_estate/module_dm/density_matrix.h @@ -4,7 +4,7 @@ #include #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/record_adj.h" +#include "source_lcao/record_adj.h" #include "source_lcao/module_hcontainer/hcontainer.h" namespace elecstate diff --git a/source/source_estate/module_dm/density_matrix_io.cpp b/source/source_estate/module_dm/density_matrix_io.cpp index ce31a723df..1caba98bfb 100644 --- a/source/source_estate/module_dm/density_matrix_io.cpp +++ b/source/source_estate/module_dm/density_matrix_io.cpp @@ -1,6 +1,6 @@ #include "density_matrix.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/libm/libm.h" #include "source_base/memory.h" #include "source_base/timer.h" diff --git a/source/source_estate/module_dm/test/tmp_mocks.cpp b/source/source_estate/module_dm/test/tmp_mocks.cpp index 126261d1f6..d890a90beb 100644 --- a/source/source_estate/module_dm/test/tmp_mocks.cpp +++ b/source/source_estate/module_dm/test/tmp_mocks.cpp @@ -107,7 +107,7 @@ Grid_Driver::~Grid_Driver() } // mock Record_adj -#include "source_lcao/hamilt_lcaodft/record_adj.h" +#include "source_lcao/record_adj.h" Record_adj::Record_adj() { } diff --git a/source/source_estate/module_pot/H_Hartree_pw.cpp b/source/source_estate/module_pot/H_Hartree_pw.cpp index cdc26e9bab..fab0230f2c 100644 --- a/source/source_estate/module_pot/H_Hartree_pw.cpp +++ b/source/source_estate/module_pot/H_Hartree_pw.cpp @@ -1,6 +1,6 @@ #include "H_Hartree_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/constants.h" #include "source_base/timer.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_estate/module_pot/H_TDDFT_pw.cpp b/source/source_estate/module_pot/H_TDDFT_pw.cpp index f1d393aed6..e3abf0a10b 100644 --- a/source/source_estate/module_pot/H_TDDFT_pw.cpp +++ b/source/source_estate/module_pot/H_TDDFT_pw.cpp @@ -6,7 +6,7 @@ #include "source_lcao/module_rt/evolve_elec.h" #include "source_pw/module_pwdft/global.h" #include "source_io/input_conv.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace elecstate { diff --git a/source/source_estate/module_pot/H_TDDFT_pw.h b/source/source_estate/module_pot/H_TDDFT_pw.h index f3c2ed2216..eec2088371 100644 --- a/source/source_estate/module_pot/H_TDDFT_pw.h +++ b/source/source_estate/module_pot/H_TDDFT_pw.h @@ -2,7 +2,7 @@ #define H_TDDFT_PW_H #include "source_io/input_conv.h" -#include "module_parameter/parameter.h" // PARAM.globalv.global_readin_dir, PARAM.inp.mdp.md_restart +#include "source_io/module_parameter/parameter.h" // PARAM.globalv.global_readin_dir, PARAM.inp.mdp.md_restart #include "pot_base.h" namespace elecstate diff --git a/source/source_estate/module_pot/efield.cpp b/source/source_estate/module_pot/efield.cpp index 6b79650aa3..c51b6262ac 100644 --- a/source/source_estate/module_pot/efield.cpp +++ b/source/source_estate/module_pot/efield.cpp @@ -1,6 +1,6 @@ #include "efield.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "gatefield.h" #include "source_base/constants.h" #include "source_base/global_variable.h" diff --git a/source/source_estate/module_pot/efield.h b/source/source_estate/module_pot/efield.h index 48edd09f69..cd829d3be1 100644 --- a/source/source_estate/module_pot/efield.h +++ b/source/source_estate/module_pot/efield.h @@ -4,7 +4,7 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_cell/unitcell.h" #include "source_hamilt/module_surchem/surchem.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace elecstate { diff --git a/source/source_estate/module_pot/gatefield.cpp b/source/source_estate/module_pot/gatefield.cpp index 8fe2ef1194..57164cf578 100644 --- a/source/source_estate/module_pot/gatefield.cpp +++ b/source/source_estate/module_pot/gatefield.cpp @@ -1,6 +1,6 @@ #include "gatefield.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "efield.h" #include "source_base/timer.h" diff --git a/source/source_estate/module_pot/potential_new.cpp b/source/source_estate/module_pot/potential_new.cpp index ddde29e73f..3b34e0d026 100644 --- a/source/source_estate/module_pot/potential_new.cpp +++ b/source/source_estate/module_pot/potential_new.cpp @@ -7,7 +7,7 @@ #include "source_base/tool_quit.h" #include "source_base/tool_title.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_estate/module_pot/potential_types.cpp b/source/source_estate/module_pot/potential_types.cpp index a0999b20bc..9153dd4203 100644 --- a/source/source_estate/module_pot/potential_types.cpp +++ b/source/source_estate/module_pot/potential_types.cpp @@ -1,6 +1,6 @@ #include "H_Hartree_pw.h" #include "efield.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "gatefield.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_estate/occupy.cpp b/source/source_estate/occupy.cpp index 8548fa44e3..d9d8bebf9b 100644 --- a/source/source_estate/occupy.cpp +++ b/source/source_estate/occupy.cpp @@ -3,7 +3,7 @@ #include "source_base/constants.h" #include "source_base/mymath.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" Occupy::Occupy() { diff --git a/source/source_estate/read_pseudo.cpp b/source/source_estate/read_pseudo.cpp index e50a23f967..05c4c0f649 100644 --- a/source/source_estate/read_pseudo.cpp +++ b/source/source_estate/read_pseudo.cpp @@ -1,5 +1,5 @@ #include "read_pseudo.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_file.h" #include "source_cell/read_pp.h" #include "source_cell/bcast_cell.h" diff --git a/source/source_estate/test/charge_extra_test.cpp b/source/source_estate/test/charge_extra_test.cpp index 74b49456a5..350ccd7aa3 100644 --- a/source/source_estate/test/charge_extra_test.cpp +++ b/source/source_estate/test/charge_extra_test.cpp @@ -2,7 +2,7 @@ #include "gtest/gtest.h" #define private public #define protected public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/module_charge/charge_extra.h" #include "prepare_unitcell.h" #undef private diff --git a/source/source_estate/test/charge_mixing_test.cpp b/source/source_estate/test/charge_mixing_test.cpp index 143d6445e3..0fc96bd29e 100644 --- a/source/source_estate/test/charge_mixing_test.cpp +++ b/source/source_estate/test/charge_mixing_test.cpp @@ -5,7 +5,7 @@ #include "source_base/module_mixing/broyden_mixing.h" #include "source_basis/module_pw/pw_basis.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef _OPENMP #include diff --git a/source/source_estate/test/charge_test.cpp b/source/source_estate/test/charge_test.cpp index 99cdcb5e38..de28a5848c 100644 --- a/source/source_estate/test/charge_test.cpp +++ b/source/source_estate/test/charge_test.cpp @@ -6,7 +6,7 @@ #include "source_cell/unitcell.h" #include "source_estate/module_charge/charge.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "prepare_unitcell.h" // mock functions for UnitCell #ifdef __LCAO diff --git a/source/source_estate/test/elecstate_base_test.cpp b/source/source_estate/test/elecstate_base_test.cpp index b65f87dc3e..4e9aa2307d 100644 --- a/source/source_estate/test/elecstate_base_test.cpp +++ b/source/source_estate/test/elecstate_base_test.cpp @@ -6,7 +6,7 @@ #include "source_estate/elecstate.h" #include "source_estate/elecstate_tools.h" #include "source_estate/occupy.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef protected #undef private diff --git a/source/source_estate/test/elecstate_energy_test.cpp b/source/source_estate/test/elecstate_energy_test.cpp index 789e3891f8..e6d0203b68 100644 --- a/source/source_estate/test/elecstate_energy_test.cpp +++ b/source/source_estate/test/elecstate_energy_test.cpp @@ -4,7 +4,7 @@ #define private public #include "source_estate/elecstate.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include Parameter PARMA; diff --git a/source/source_estate/test/elecstate_magnetism_test.cpp b/source/source_estate/test/elecstate_magnetism_test.cpp index ba6d6d20e4..2d92f80ea0 100644 --- a/source/source_estate/test/elecstate_magnetism_test.cpp +++ b/source/source_estate/test/elecstate_magnetism_test.cpp @@ -7,7 +7,7 @@ #include "source_estate/module_charge/charge.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private /************************************************ diff --git a/source/source_estate/test/elecstate_occupy_test.cpp b/source/source_estate/test/elecstate_occupy_test.cpp index 73a2408595..f4c17ce24d 100644 --- a/source/source_estate/test/elecstate_occupy_test.cpp +++ b/source/source_estate/test/elecstate_occupy_test.cpp @@ -2,7 +2,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private /*************************************************************** diff --git a/source/source_estate/test/elecstate_print_test.cpp b/source/source_estate/test/elecstate_print_test.cpp index eb2d359a70..1a8b712cbe 100644 --- a/source/source_estate/test/elecstate_print_test.cpp +++ b/source/source_estate/test/elecstate_print_test.cpp @@ -9,7 +9,7 @@ #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/elecstate_print.h" #undef private /*************************************************************** diff --git a/source/source_estate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp index 15b4906b3c..865b4f0049 100644 --- a/source/source_estate/test/elecstate_pw_test.cpp +++ b/source/source_estate/test/elecstate_pw_test.cpp @@ -7,7 +7,7 @@ #include "source_estate/elecstate_pw.h" #include "source_hamilt/module_xc/xc_functional.h" #include "source_pw/module_pwdft/VL_in_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // mock functions for testing int XC_Functional::func_type = 1; namespace elecstate diff --git a/source/source_estate/test/potential_new_test.cpp b/source/source_estate/test/potential_new_test.cpp index 2425691634..82a10bf17a 100644 --- a/source/source_estate/test/potential_new_test.cpp +++ b/source/source_estate/test/potential_new_test.cpp @@ -4,7 +4,7 @@ #define private public #include "source_estate/module_pot/potential_new.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // mock functions Structure_Factor::Structure_Factor() { diff --git a/source/source_estate/test_mpi/charge_mpi_test.cpp b/source/source_estate/test_mpi/charge_mpi_test.cpp index 65bff824e6..0ddf834690 100644 --- a/source/source_estate/test_mpi/charge_mpi_test.cpp +++ b/source/source_estate/test_mpi/charge_mpi_test.cpp @@ -5,7 +5,7 @@ #include "source_base/parallel_global.h" #include "source_estate/module_charge/charge.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" bool XC_Functional::ked_flag = false; Charge::Charge() diff --git a/source/source_hamilt/module_ewald/H_Ewald_pw.cpp b/source/source_hamilt/module_ewald/H_Ewald_pw.cpp index 162a2e7f1a..154fd0877d 100644 --- a/source/source_hamilt/module_ewald/H_Ewald_pw.cpp +++ b/source/source_hamilt/module_ewald/H_Ewald_pw.cpp @@ -1,7 +1,7 @@ #include "H_Ewald_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/mymath.h" // use heapsort -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "dnrm2.h" #include "source_base/parallel_reduce.h" #include "source_base/constants.h" diff --git a/source/source_hamilt/module_surchem/cal_epsilon.cpp b/source/source_hamilt/module_surchem/cal_epsilon.cpp index 45e485762b..0b7406982a 100644 --- a/source/source_hamilt/module_surchem/cal_epsilon.cpp +++ b/source/source_hamilt/module_surchem/cal_epsilon.cpp @@ -1,6 +1,6 @@ #include "surchem.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void surchem::cal_epsilon(const ModulePW::PW_Basis* rho_basis, const double* PS_TOTN_real, double* epsilon, diff --git a/source/source_hamilt/module_surchem/cal_vcav.cpp b/source/source_hamilt/module_surchem/cal_vcav.cpp index d4f31172fd..617da1376e 100644 --- a/source/source_hamilt/module_surchem/cal_vcav.cpp +++ b/source/source_hamilt/module_surchem/cal_vcav.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "surchem.h" void lapl_rho(const double& tpiba2, diff --git a/source/source_hamilt/module_surchem/cal_vel.cpp b/source/source_hamilt/module_surchem/cal_vel.cpp index 6ecc815521..7790dd3341 100644 --- a/source/source_hamilt/module_surchem/cal_vel.cpp +++ b/source/source_hamilt/module_surchem/cal_vel.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "surchem.h" void shape_gradn(const double* PS_TOTN_real, const ModulePW::PW_Basis* rho_basis, double* eprime) diff --git a/source/source_hamilt/module_surchem/sol_force.cpp b/source/source_hamilt/module_surchem/sol_force.cpp index 5b209972ec..89db985468 100644 --- a/source/source_hamilt/module_surchem/sol_force.cpp +++ b/source/source_hamilt/module_surchem/sol_force.cpp @@ -1,6 +1,6 @@ #include "surchem.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void surchem::force_cor_one(const UnitCell& cell, const ModulePW::PW_Basis* rho_basis, diff --git a/source/source_hamilt/module_surchem/test/cal_vel_test.cpp b/source/source_hamilt/module_surchem/test/cal_vel_test.cpp index 639f63b941..60d925b3fb 100644 --- a/source/source_hamilt/module_surchem/test/cal_vel_test.cpp +++ b/source/source_hamilt/module_surchem/test/cal_vel_test.cpp @@ -1,7 +1,7 @@ #ifdef __MPI #include "../../../source_base/parallel_global.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "mpi.h" #endif diff --git a/source/source_hamilt/module_vdw/vdwd2_parameters.h b/source/source_hamilt/module_vdw/vdwd2_parameters.h index 19b0a1734b..d1bb2a54bc 100644 --- a/source/source_hamilt/module_vdw/vdwd2_parameters.h +++ b/source/source_hamilt/module_vdw/vdwd2_parameters.h @@ -8,7 +8,7 @@ #define VDWD2_PARAMETERS_H #include -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/unitcell.h" #include "vdw_parameters.h" diff --git a/source/source_hamilt/module_vdw/vdwd3_parameters.h b/source/source_hamilt/module_vdw/vdwd3_parameters.h index ceaadd6307..a258da5caa 100644 --- a/source/source_hamilt/module_vdw/vdwd3_parameters.h +++ b/source/source_hamilt/module_vdw/vdwd3_parameters.h @@ -7,7 +7,7 @@ #ifndef VDWD3_PARAMETERS_H #define VDWD3_PARAMETERS_H -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "vdw_parameters.h" namespace vdw diff --git a/source/source_hamilt/module_xc/test/test_xc3.cpp b/source/source_hamilt/module_xc/test/test_xc3.cpp index 1e7657ccdd..96a67e785c 100644 --- a/source/source_hamilt/module_xc/test/test_xc3.cpp +++ b/source/source_hamilt/module_xc/test/test_xc3.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "xctest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "../xc_functional.h" #include "../exx_info.h" diff --git a/source/source_hamilt/module_xc/test/test_xc5.cpp b/source/source_hamilt/module_xc/test/test_xc5.cpp index 7188662f9e..171e1c263c 100644 --- a/source/source_hamilt/module_xc/test/test_xc5.cpp +++ b/source/source_hamilt/module_xc/test/test_xc5.cpp @@ -2,7 +2,7 @@ #include "../xc_functional_libxc.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "xctest.h" #include "../exx_info.h" diff --git a/source/source_hamilt/module_xc/test/xctest.h b/source/source_hamilt/module_xc/test/xctest.h index 57294a55bc..07ae4512c3 100644 --- a/source/source_hamilt/module_xc/test/xctest.h +++ b/source/source_hamilt/module_xc/test/xctest.h @@ -2,7 +2,7 @@ #define XCTEST_H #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private class XCTest: public testing::Test { diff --git a/source/source_hamilt/module_xc/xc_functional.cpp b/source/source_hamilt/module_xc/xc_functional.cpp index c3e1308e2b..e530cc9cdd 100644 --- a/source/source_hamilt/module_xc/xc_functional.cpp +++ b/source/source_hamilt/module_xc/xc_functional.cpp @@ -1,6 +1,6 @@ #include "xc_functional.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #ifdef USE_LIBXC diff --git a/source/source_hamilt/module_xc/xc_functional_gradcorr.cpp b/source/source_hamilt/module_xc/xc_functional_gradcorr.cpp index df2cdef819..66b0a4a0d6 100644 --- a/source/source_hamilt/module_xc/xc_functional_gradcorr.cpp +++ b/source/source_hamilt/module_xc/xc_functional_gradcorr.cpp @@ -11,7 +11,7 @@ #include "xc_functional.h" #include "source_base/timer.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include #include diff --git a/source/source_hamilt/module_xc/xc_functional_libxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc.cpp index ea36deeebb..ca1f0099a7 100644 --- a/source/source_hamilt/module_xc/xc_functional_libxc.cpp +++ b/source/source_hamilt/module_xc/xc_functional_libxc.cpp @@ -1,7 +1,7 @@ #ifdef USE_LIBXC #include "xc_functional_libxc.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/tool_quit.h" #include "source_base/formatter.h" diff --git a/source/source_hamilt/module_xc/xc_functional_libxc_tools.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_tools.cpp index 85abf33baf..d7c8439d10 100644 --- a/source/source_hamilt/module_xc/xc_functional_libxc_tools.cpp +++ b/source/source_hamilt/module_xc/xc_functional_libxc_tools.cpp @@ -3,7 +3,7 @@ #include "xc_functional_libxc.h" #include "xc_functional.h" #include "source_estate/module_charge/charge.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // converting rho (abacus=>libxc) std::vector XC_Functional_Libxc::convert_rho( diff --git a/source/source_hamilt/module_xc/xc_functional_libxc_vxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_vxc.cpp index b90ea30b02..b4ffb7fcba 100644 --- a/source/source_hamilt/module_xc/xc_functional_libxc_vxc.cpp +++ b/source/source_hamilt/module_xc/xc_functional_libxc_vxc.cpp @@ -4,7 +4,7 @@ #include "xc_functional_libxc.h" #include "source_estate/module_charge/charge.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/tool_title.h" diff --git a/source/source_hamilt/module_xc/xc_functional_vxc.cpp b/source/source_hamilt/module_xc/xc_functional_vxc.cpp index a68a72d4c1..3eb59834de 100644 --- a/source/source_hamilt/module_xc/xc_functional_vxc.cpp +++ b/source/source_hamilt/module_xc/xc_functional_vxc.cpp @@ -7,7 +7,7 @@ #include "xc_functional.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef USE_LIBXC #include "xc_functional_libxc.h" diff --git a/source/source_hsolver/diago_cusolver.cpp b/source/source_hsolver/diago_cusolver.cpp index 0ab1f0e276..88f47ffe86 100644 --- a/source/source_hsolver/diago_cusolver.cpp +++ b/source/source_hsolver/diago_cusolver.cpp @@ -4,7 +4,7 @@ #include "source_base/global_variable.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_hsolver/diago_cusolvermp.cpp b/source/source_hsolver/diago_cusolvermp.cpp index ea8112b78d..49b93b2771 100644 --- a/source/source_hsolver/diago_cusolvermp.cpp +++ b/source/source_hsolver/diago_cusolvermp.cpp @@ -1,6 +1,6 @@ #ifdef __CUSOLVERMP -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "diago_cusolvermp.h" #include "source_base/timer.h" diff --git a/source/source_hsolver/diago_elpa.cpp b/source/source_hsolver/diago_elpa.cpp index 3004fdcb61..2aa4a5acb4 100644 --- a/source/source_hsolver/diago_elpa.cpp +++ b/source/source_hsolver/diago_elpa.cpp @@ -1,6 +1,6 @@ #include "diago_elpa.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "genelpa/elpa_solver.h" #include "source_base/blacs_connector.h" #include "source_base/global_variable.h" diff --git a/source/source_hsolver/diago_elpa_native.cpp b/source/source_hsolver/diago_elpa_native.cpp index a60c6c71f0..790f8f9271 100644 --- a/source/source_hsolver/diago_elpa_native.cpp +++ b/source/source_hsolver/diago_elpa_native.cpp @@ -2,7 +2,7 @@ #include "source_base/blacs_connector.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/lapack_connector.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" diff --git a/source/source_hsolver/diago_iter_assist.cpp b/source/source_hsolver/diago_iter_assist.cpp index 704249c85e..7548b0c5a1 100644 --- a/source/source_hsolver/diago_iter_assist.cpp +++ b/source/source_hsolver/diago_iter_assist.cpp @@ -1,5 +1,5 @@ #include "diago_iter_assist.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/blas_connector.h" #include "source_base/complexmatrix.h" #include "source_base/constants.h" diff --git a/source/source_hsolver/diago_lapack.cpp b/source/source_hsolver/diago_lapack.cpp index b8631c09ee..cd3e82bf6a 100644 --- a/source/source_hsolver/diago_lapack.cpp +++ b/source/source_hsolver/diago_lapack.cpp @@ -1,6 +1,6 @@ // Refactored according to diago_scalapack // This code will be futher refactored to remove the dependency of psi and hamilt -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "diago_lapack.h" diff --git a/source/source_hsolver/diago_pexsi.cpp b/source/source_hsolver/diago_pexsi.cpp index f499b781bf..78a32ba940 100644 --- a/source/source_hsolver/diago_pexsi.cpp +++ b/source/source_hsolver/diago_pexsi.cpp @@ -1,6 +1,6 @@ #include #include -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #ifdef __PEXSI #include "diago_pexsi.h" diff --git a/source/source_hsolver/diago_scalapack.cpp b/source/source_hsolver/diago_scalapack.cpp index 8f4d82398d..a0133a1659 100644 --- a/source/source_hsolver/diago_scalapack.cpp +++ b/source/source_hsolver/diago_scalapack.cpp @@ -1,6 +1,6 @@ //===================== // AUTHOR : Peize Lin -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // DATE : 2021-11-02 // REFACTORING AUTHOR : Daye Zheng // DATE : 2022-04-14 diff --git a/source/source_hsolver/hsolver.cpp b/source/source_hsolver/hsolver.cpp index e6cf5c8d0a..1e8645cd37 100644 --- a/source/source_hsolver/hsolver.cpp +++ b/source/source_hsolver/hsolver.cpp @@ -1,6 +1,6 @@ #include "hsolver.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace hsolver { diff --git a/source/source_hsolver/hsolver_lcao.cpp b/source/source_hsolver/hsolver_lcao.cpp index 817a6036e8..099aa9a268 100644 --- a/source/source_hsolver/hsolver_lcao.cpp +++ b/source/source_hsolver/hsolver_lcao.cpp @@ -32,7 +32,7 @@ #include "source_estate/module_dm/cal_dm_psi.h" #include "source_estate/module_dm/density_matrix.h" #include "source_hsolver/parallel_k2d.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace hsolver { diff --git a/source/source_hsolver/hsolver_lcaopw.cpp b/source/source_hsolver/hsolver_lcaopw.cpp index f76c4708c3..ed26436378 100644 --- a/source/source_hsolver/hsolver_lcaopw.cpp +++ b/source/source_hsolver/hsolver_lcaopw.cpp @@ -8,7 +8,7 @@ #include "source_pw/module_pwdft/global.h" #include "source_pw/module_pwdft/hamilt_pw.h" #include "source_hsolver/diago_iter_assist.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/elecstate_tools.h" diff --git a/source/source_hsolver/hsolver_pw.cpp b/source/source_hsolver/hsolver_pw.cpp index 6452984241..e36737848e 100644 --- a/source/source_hsolver/hsolver_pw.cpp +++ b/source/source_hsolver/hsolver_pw.cpp @@ -11,7 +11,7 @@ #include "source_hsolver/diago_dav_subspace.h" #include "source_hsolver/diago_david.h" #include "source_hsolver/diago_iter_assist.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_psi/psi.h" #include "source_estate/elecstate_tools.h" diff --git a/source/source_hsolver/module_pexsi/pexsi_solver.cpp b/source/source_hsolver/module_pexsi/pexsi_solver.cpp index 68d4b36c8c..1019090c48 100644 --- a/source/source_hsolver/module_pexsi/pexsi_solver.cpp +++ b/source/source_hsolver/module_pexsi/pexsi_solver.cpp @@ -1,6 +1,6 @@ #include "source_base/parallel_global.h" #ifdef __PEXSI -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "pexsi_solver.h" #include diff --git a/source/source_hsolver/module_pexsi/simple_pexsi.cpp b/source/source_hsolver/module_pexsi/simple_pexsi.cpp index 9f3146ebce..063ecd6434 100644 --- a/source/source_hsolver/module_pexsi/simple_pexsi.cpp +++ b/source/source_hsolver/module_pexsi/simple_pexsi.cpp @@ -1,6 +1,6 @@ // use PEXSI to solve a Kohn-Sham equation // the H and S matrices are given by 2D block cyclic distribution -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // the Density Matrix and Energy Density Matrix calculated by PEXSI are transformed to 2D block cyclic distribution // #include "mpi.h" #ifdef __PEXSI diff --git a/source/source_hsolver/test/diago_cg_float_test.cpp b/source/source_hsolver/test/diago_cg_float_test.cpp index 9311572485..7de91d16ee 100644 --- a/source/source_hsolver/test/diago_cg_float_test.cpp +++ b/source/source_hsolver/test/diago_cg_float_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" diff --git a/source/source_hsolver/test/diago_cg_real_test.cpp b/source/source_hsolver/test/diago_cg_real_test.cpp index cffbbc9eda..cd332825a5 100644 --- a/source/source_hsolver/test/diago_cg_real_test.cpp +++ b/source/source_hsolver/test/diago_cg_real_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" diff --git a/source/source_hsolver/test/diago_cg_test.cpp b/source/source_hsolver/test/diago_cg_test.cpp index 72dad2721c..bc7e548372 100644 --- a/source/source_hsolver/test/diago_cg_test.cpp +++ b/source/source_hsolver/test/diago_cg_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_base/inverse_matrix.h" #include "source_base/lapack_connector.h" diff --git a/source/source_hsolver/test/diago_lapack_test.cpp b/source/source_hsolver/test/diago_lapack_test.cpp index 84e667cd37..4c7bfaf438 100644 --- a/source/source_hsolver/test/diago_lapack_test.cpp +++ b/source/source_hsolver/test/diago_lapack_test.cpp @@ -1,7 +1,7 @@ // Author: Zhang Xiaoyang // A modified version of diago_lcao_test.cpp #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private // Remove some useless functions and dependencies. Serialized the full code // and refactored some function. diff --git a/source/source_hsolver/test/diago_lcao_cusolver_test.cpp b/source/source_hsolver/test/diago_lcao_cusolver_test.cpp index 2afb462a43..9a5f875b30 100644 --- a/source/source_hsolver/test/diago_lcao_cusolver_test.cpp +++ b/source/source_hsolver/test/diago_lcao_cusolver_test.cpp @@ -1,7 +1,7 @@ #include "source_hsolver/diago_scalapack.h" #include "source_hsolver/test/diago_elpa_utils.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "mpi.h" #include "string.h" diff --git a/source/source_hsolver/test/diago_lcao_test.cpp b/source/source_hsolver/test/diago_lcao_test.cpp index 08f8b66086..0159693d35 100644 --- a/source/source_hsolver/test/diago_lcao_test.cpp +++ b/source/source_hsolver/test/diago_lcao_test.cpp @@ -1,7 +1,7 @@ #include "source_hsolver/diago_scalapack.h" #include "source_hsolver/test/diago_elpa_utils.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "mpi.h" #include "string.h" diff --git a/source/source_hsolver/test/diago_pexsi_test.cpp b/source/source_hsolver/test/diago_pexsi_test.cpp index 3aada271fa..0d021166e1 100644 --- a/source/source_hsolver/test/diago_pexsi_test.cpp +++ b/source/source_hsolver/test/diago_pexsi_test.cpp @@ -1,7 +1,7 @@ #ifdef __PEXSI #include "source_hsolver/diago_pexsi.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_base/global_variable.h" diff --git a/source/source_hsolver/test/test_hsolver_pw.cpp b/source/source_hsolver/test/test_hsolver_pw.cpp index 9200555133..720ab8734a 100644 --- a/source/source_hsolver/test/test_hsolver_pw.cpp +++ b/source/source_hsolver/test/test_hsolver_pw.cpp @@ -4,7 +4,7 @@ #define private public #define protected public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_hsolver/hsolver_pw.h" #include "source_hsolver/hsolver_lcaopw.h" #include "hsolver_supplementary_mock.h" diff --git a/source/source_hsolver/test/test_hsolver_sdft.cpp b/source/source_hsolver/test/test_hsolver_sdft.cpp index f9e1ba699b..4118ba7bb7 100644 --- a/source/source_hsolver/test/test_hsolver_sdft.cpp +++ b/source/source_hsolver/test/test_hsolver_sdft.cpp @@ -1,7 +1,7 @@ #include #include #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include diff --git a/source/source_io/berryphase.cpp b/source/source_io/berryphase.cpp index 6434e05707..bb515d158a 100644 --- a/source/source_io/berryphase.cpp +++ b/source/source_io/berryphase.cpp @@ -1,6 +1,6 @@ #include "berryphase.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/klist.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_io/bessel_basis.cpp b/source/source_io/bessel_basis.cpp index 908aedd677..8c98d3aca0 100644 --- a/source/source_io/bessel_basis.cpp +++ b/source/source_io/bessel_basis.cpp @@ -1,6 +1,6 @@ #include "bessel_basis.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/math_integral.h" #include "source_base/math_sphbes.h" #include "source_base/parallel_common.h" diff --git a/source/source_io/cal_dos.cpp b/source/source_io/cal_dos.cpp index 17f672f59f..78268103e2 100644 --- a/source/source_io/cal_dos.cpp +++ b/source/source_io/cal_dos.cpp @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void ModuleIO::prepare_dos(std::ofstream& ofs_running, const elecstate::efermi &energy_fermi, diff --git a/source/source_io/cal_mlkedf_descriptors.h b/source/source_io/cal_mlkedf_descriptors.h index e65491a276..00b2daa722 100644 --- a/source/source_io/cal_mlkedf_descriptors.h +++ b/source/source_io/cal_mlkedf_descriptors.h @@ -4,7 +4,7 @@ #include #include "source_base/global_function.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModuleIO { diff --git a/source/source_io/cal_pLpR.cpp b/source/source_io/cal_pLpR.cpp index 1dc6fc269b..7c3a5f0eab 100644 --- a/source/source_io/cal_pLpR.cpp +++ b/source/source_io/cal_pLpR.cpp @@ -10,7 +10,7 @@ #include "source_basis/module_nao/two_center_integrator.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 "source_io/module_parameter/parameter.h" #include "source_io/cal_pLpR.h" #include "source_base/formatter.h" #include "source_base/parallel_common.h" diff --git a/source/source_io/cal_pdos_gamma.cpp b/source/source_io/cal_pdos_gamma.cpp index 85f7e19149..63160338d5 100644 --- a/source/source_io/cal_pdos_gamma.cpp +++ b/source/source_io/cal_pdos_gamma.cpp @@ -7,7 +7,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_pw/module_pwdft/global.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" void ModuleIO::cal_pdos( const psi::Psi* psi, diff --git a/source/source_io/cal_pdos_multik.cpp b/source/source_io/cal_pdos_multik.cpp index b2870aa27a..74ab809ead 100644 --- a/source/source_io/cal_pdos_multik.cpp +++ b/source/source_io/cal_pdos_multik.cpp @@ -7,7 +7,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_pw/module_pwdft/global.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" void ModuleIO::cal_pdos( const psi::Psi>* psi, diff --git a/source/source_io/cal_r_overlap_R.cpp b/source/source_io/cal_r_overlap_R.cpp index e86bdedd36..343d39b4ba 100644 --- a/source/source_io/cal_r_overlap_R.cpp +++ b/source/source_io/cal_r_overlap_R.cpp @@ -1,6 +1,6 @@ #include "cal_r_overlap_R.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" diff --git a/source/source_io/cal_r_overlap_R.h b/source/source_io/cal_r_overlap_R.h index f3d39d6a87..4fd617ff7c 100644 --- a/source/source_io/cal_r_overlap_R.h +++ b/source/source_io/cal_r_overlap_R.h @@ -11,9 +11,9 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h" -#include "source_lcao/hamilt_lcaodft/center2_orb.h" +#include "source_lcao/center2_orb-orb11.h" +#include "source_lcao/center2_orb-orb21.h" +#include "source_lcao/center2_orb.h" #include "single_R_io.h" #include diff --git a/source/source_io/cal_test.cpp b/source/source_io/cal_test.cpp index 23e59c9e82..98d32a3942 100644 --- a/source/source_io/cal_test.cpp +++ b/source/source_io/cal_test.cpp @@ -1,7 +1,7 @@ #include "source_pw/module_pwdft/global.h" #include "source_base/global_function.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_base/global_variable.h" #include "source_base/memory.h" diff --git a/source/source_io/ctrl_output_lcao.cpp b/source/source_io/ctrl_output_lcao.cpp index e7d0cd738d..6a334aa015 100644 --- a/source/source_io/ctrl_output_lcao.cpp +++ b/source/source_io/ctrl_output_lcao.cpp @@ -2,7 +2,7 @@ #include "source_estate/elecstate_lcao.h" // use elecstate::ElecState #include "source_io/ctrl_output_lcao.h" // use ctrl_output_lcao() -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO +#include "source_lcao/hamilt_lcao.h" // use hamilt::HamiltLCAO #include "source_hamilt/hamilt.h" // use Hamilt // functions @@ -13,7 +13,7 @@ #include "source_io/write_wfc_nao.h" // use ModuleIO::write_wfc_nao() #include "source_io/output_mat_sparse.h" // use ModuleIO::output_mat_sparse() #include "source_io/output_mulliken.h" // use cal_mag() -#include "source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" // use hamilt::EkineticNew +#include "source_lcao/module_operator_lcao/ekinetic_new.h" // use hamilt::EkineticNew #include "source_io/cal_pLpR.h" // use AngularMomentumCalculator() #include "source_lcao/module_deltaspin/spin_constrain.h" // use spinconstrain::SpinConstrain #include "source_io/berryphase.h" // use berryphase diff --git a/source/source_io/ctrl_output_lcao.h b/source/source_io/ctrl_output_lcao.h index 4d0a68794b..d783eb0b3f 100644 --- a/source/source_io/ctrl_output_lcao.h +++ b/source/source_io/ctrl_output_lcao.h @@ -7,7 +7,7 @@ #include "source_cell/klist.h" // use K_Vectors #include "source_estate/elecstate_lcao.h" // use elecstate::ElecStateLCAO #include "source_psi/psi.h" // use Psi -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" // use hamilt::HamiltLCAO +#include "source_lcao/hamilt_lcao.h" // use hamilt::HamiltLCAO #include "source_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle #include "source_lcao/module_gint/gint_k.h" // use Gint_k #include "source_basis/module_pw/pw_basis_k.h" // use ModulePW::PW_Basis_K and ModulePW::PW_Basis diff --git a/source/source_io/input_conv.cpp b/source/source_io/input_conv.cpp index cdcc35daad..2107fa3d45 100644 --- a/source/source_io/input_conv.cpp +++ b/source/source_io/input_conv.cpp @@ -8,7 +8,7 @@ #include "source_hamilt/module_surchem/surchem.h" #include "source_pw/module_pwdft/global.h" #include "source_io/berryphase.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_relax/ions_move_basic.h" #include "source_relax/lattice_change_basic.h" @@ -22,7 +22,7 @@ #ifdef __LCAO #include "source_basis/module_ao/ORB_read.h" #include "source_estate/module_pot/H_TDDFT_pw.h" -#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h" +#include "source_lcao/FORCE_STRESS.h" #include "source_lcao/module_rt/evolve_elec.h" #include "source_lcao/module_rt/td_velocity.h" #endif diff --git a/source/source_io/input_item.h b/source/source_io/input_item.h index e1053c8d9a..cfa2ee21f7 100644 --- a/source/source_io/input_item.h +++ b/source/source_io/input_item.h @@ -6,7 +6,7 @@ #include #include -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModuleIO { class Input_Item diff --git a/source/source_io/io_dmk.cpp b/source/source_io/io_dmk.cpp index 3881a67924..140acd2cf5 100644 --- a/source/source_io/io_dmk.cpp +++ b/source/source_io/io_dmk.cpp @@ -3,7 +3,7 @@ #include "source_base/parallel_common.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" /* The format of the DMK file is as follows: diff --git a/source/source_io/io_npz.cpp b/source/source_io/io_npz.cpp index d64e392db5..6933fba97a 100644 --- a/source/source_io/io_npz.cpp +++ b/source/source_io/io_npz.cpp @@ -3,7 +3,7 @@ #include "io_npz.h" #include "source_base/element_name.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MPI #include diff --git a/source/source_io/json_output/general_info.h b/source/source_io/json_output/general_info.h index c94c59cd64..8cb6a1f6d0 100644 --- a/source/source_io/json_output/general_info.h +++ b/source/source_io/json_output/general_info.h @@ -1,6 +1,6 @@ #ifndef GENERAL_INFO_H #define GENERAL_INFO_H -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" /** * @brief In this part of the code to complete the general_info part of the json tree. diff --git a/source/source_io/json_output/init_info.cpp b/source/source_io/json_output/init_info.cpp index 0b35642248..2bcc479659 100644 --- a/source/source_io/json_output/init_info.cpp +++ b/source/source_io/json_output/init_info.cpp @@ -1,6 +1,6 @@ #include "init_info.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "../para_json.h" #include "abacusjson.h" diff --git a/source/source_io/json_output/output_info.cpp b/source/source_io/json_output/output_info.cpp index 8e45ec9282..4cc9add9de 100644 --- a/source/source_io/json_output/output_info.cpp +++ b/source/source_io/json_output/output_info.cpp @@ -1,6 +1,6 @@ #include "output_info.h" #include "../para_json.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "abacusjson.h" diff --git a/source/source_io/json_output/test/para_json_test.cpp b/source/source_io/json_output/test/para_json_test.cpp index a7f5b955b4..94a1e5e5dd 100644 --- a/source/source_io/json_output/test/para_json_test.cpp +++ b/source/source_io/json_output/test/para_json_test.cpp @@ -5,7 +5,7 @@ #include "../general_info.h" #include "../init_info.h" #include "../readin_info.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_io/para_json.h" #include "source_main/version.h" #undef private diff --git a/source/module_parameter/CMakeLists.txt b/source/source_io/module_parameter/CMakeLists.txt similarity index 100% rename from source/module_parameter/CMakeLists.txt rename to source/source_io/module_parameter/CMakeLists.txt diff --git a/source/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h similarity index 100% rename from source/module_parameter/input_parameter.h rename to source/source_io/module_parameter/input_parameter.h diff --git a/source/module_parameter/md_parameter.h b/source/source_io/module_parameter/md_parameter.h similarity index 100% rename from source/module_parameter/md_parameter.h rename to source/source_io/module_parameter/md_parameter.h diff --git a/source/module_parameter/parameter.cpp b/source/source_io/module_parameter/parameter.cpp similarity index 100% rename from source/module_parameter/parameter.cpp rename to source/source_io/module_parameter/parameter.cpp diff --git a/source/module_parameter/parameter.h b/source/source_io/module_parameter/parameter.h similarity index 100% rename from source/module_parameter/parameter.h rename to source/source_io/module_parameter/parameter.h diff --git a/source/module_parameter/system_parameter.h b/source/source_io/module_parameter/system_parameter.h similarity index 100% rename from source/module_parameter/system_parameter.h rename to source/source_io/module_parameter/system_parameter.h diff --git a/source/source_io/nscf_fermi_surf.cpp b/source/source_io/nscf_fermi_surf.cpp index 7c8b0ad337..a3121baa7d 100644 --- a/source/source_io/nscf_fermi_surf.cpp +++ b/source/source_io/nscf_fermi_surf.cpp @@ -1,6 +1,6 @@ #include "nscf_fermi_surf.h" #include "source_base/global_function.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" #include "source_base/timer.h" diff --git a/source/source_io/numerical_basis.cpp b/source/source_io/numerical_basis.cpp index 2f4bf4fd12..76c87d8660 100644 --- a/source/source_io/numerical_basis.cpp +++ b/source/source_io/numerical_basis.cpp @@ -1,6 +1,6 @@ #include "numerical_basis.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/constants.h" #include "source_base/global_variable.h" #include "source_base/intarray.h" diff --git a/source/source_io/numerical_descriptor.cpp b/source/source_io/numerical_descriptor.cpp index ff738d08a1..6361947370 100644 --- a/source/source_io/numerical_descriptor.cpp +++ b/source/source_io/numerical_descriptor.cpp @@ -1,6 +1,6 @@ #include "numerical_descriptor.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/module_symmetry/symmetry.h" #include "winput.h" #include "source_base/math_ylmreal.h" diff --git a/source/source_io/output_log.cpp b/source/source_io/output_log.cpp index 8c0491ca47..f719c6485e 100644 --- a/source/source_io/output_log.cpp +++ b/source/source_io/output_log.cpp @@ -1,6 +1,6 @@ #include "output_log.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/constants.h" #include "source_base/formatter.h" #include "source_base/global_variable.h" diff --git a/source/source_io/output_mulliken.cpp b/source/source_io/output_mulliken.cpp index 87ae62a002..cb26ee8523 100644 --- a/source/source_io/output_mulliken.cpp +++ b/source/source_io/output_mulliken.cpp @@ -1,6 +1,6 @@ #include "source_io/output_mulliken.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/formatter.h" #include "source_base/name_angular.h" #include "source_base/scalapack_connector.h" diff --git a/source/source_io/output_mulliken.h b/source/source_io/output_mulliken.h index 3510bed295..b5b73c37cf 100644 --- a/source/source_io/output_mulliken.h +++ b/source/source_io/output_mulliken.h @@ -8,7 +8,7 @@ #include "source_io/output_dmk.h" #include "source_io/output_sk.h" #include "source_base/formatter.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" +#include "source_lcao/module_operator_lcao/dspin_lcao.h" #include #include diff --git a/source/source_io/output_sk.h b/source/source_io/output_sk.h index df4238d210..ca56dae4e6 100644 --- a/source/source_io/output_sk.h +++ b/source/source_io/output_sk.h @@ -2,7 +2,7 @@ #define OUTPUT_SK_H #include "source_basis/module_ao/parallel_orbitals.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" namespace ModuleIO { diff --git a/source/source_io/para_json.h b/source/source_io/para_json.h index 1516d994c8..718624f69b 100644 --- a/source/source_io/para_json.h +++ b/source/source_io/para_json.h @@ -3,7 +3,7 @@ #include "source_cell/module_symmetry/symmetry.h" #include "source_cell/atom_spec.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/unitcell.h" namespace Json { diff --git a/source/source_io/print_info.cpp b/source/source_io/print_info.cpp index b5b3dfb101..f8e1b0c81c 100644 --- a/source/source_io/print_info.cpp +++ b/source/source_io/print_info.cpp @@ -1,7 +1,7 @@ #include "print_info.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModuleIO diff --git a/source/source_io/print_info.h b/source/source_io/print_info.h index 567438bf63..78672601c1 100644 --- a/source/source_io/print_info.h +++ b/source/source_io/print_info.h @@ -9,7 +9,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "module_parameter/input_parameter.h" +#include "source_io/module_parameter/input_parameter.h" namespace ModuleIO { diff --git a/source/source_io/read_input.h b/source/source_io/read_input.h index 09f397e474..8f1f2e0ec0 100644 --- a/source/source_io/read_input.h +++ b/source/source_io/read_input.h @@ -2,7 +2,7 @@ #define READ_INPUT_H #include "input_item.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_io/read_input_item_deepks.cpp b/source/source_io/read_input_item_deepks.cpp index 47198eac98..15356ab0cf 100644 --- a/source/source_io/read_input_item_deepks.cpp +++ b/source/source_io/read_input_item_deepks.cpp @@ -1,6 +1,6 @@ #include "source_base/constants.h" #include "source_base/tool_quit.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "read_input.h" #include "read_input_tool.h" namespace ModuleIO diff --git a/source/source_io/read_set_globalv.cpp b/source/source_io/read_set_globalv.cpp index 5cba2f5976..966417da0a 100644 --- a/source/source_io/read_set_globalv.cpp +++ b/source/source_io/read_set_globalv.cpp @@ -1,6 +1,6 @@ #include "source_base/global_variable.h" #include "source_base/tool_quit.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "read_input.h" #include "read_input_tool.h" namespace ModuleIO diff --git a/source/source_io/read_wf2rho_pw.cpp b/source/source_io/read_wf2rho_pw.cpp index def02c1501..1be65a268c 100644 --- a/source/source_io/read_wf2rho_pw.cpp +++ b/source/source_io/read_wf2rho_pw.cpp @@ -4,7 +4,7 @@ #include "source_base/timer.h" #include "source_pw/module_pwdft/global.h" #include "source_estate/module_charge/symmetry_rho.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/kernels/elecstate_op.h" #include "source_io/filename.h" diff --git a/source/source_io/read_wfc_pw.cpp b/source/source_io/read_wfc_pw.cpp index 02419f0cad..981a0e6211 100644 --- a/source/source_io/read_wfc_pw.cpp +++ b/source/source_io/read_wfc_pw.cpp @@ -1,6 +1,6 @@ #include "read_wfc_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "binstream.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_io/rhog_io.cpp b/source/source_io/rhog_io.cpp index a98a6af088..a642a15e31 100644 --- a/source/source_io/rhog_io.cpp +++ b/source/source_io/rhog_io.cpp @@ -1,6 +1,6 @@ #include "binstream.h" #include "source_base/global_function.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" #include "source_base/parallel_global.h" #include "source_base/timer.h" diff --git a/source/source_io/single_R_io.cpp b/source/source_io/single_R_io.cpp index cf096dcc01..f2bc24886f 100644 --- a/source/source_io/single_R_io.cpp +++ b/source/source_io/single_R_io.cpp @@ -1,6 +1,6 @@ #include "single_R_io.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_io/td_current_io.cpp b/source/source_io/td_current_io.cpp index 1e91632919..0e4c62d4bd 100644 --- a/source/source_io/td_current_io.cpp +++ b/source/source_io/td_current_io.cpp @@ -9,11 +9,11 @@ #include "source_base/vector3.h" #include "source_estate/module_dm/cal_dm_psi.h" #include "source_estate/module_pot/H_TDDFT_pw.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/LCAO_domain.h" #include "source_lcao/module_rt/td_current.h" #include "source_lcao/module_rt/td_velocity.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __LCAO diff --git a/source/source_io/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt index 8815383f68..25e45fd30d 100644 --- a/source/source_io/test/CMakeLists.txt +++ b/source/source_io/test/CMakeLists.txt @@ -153,7 +153,7 @@ AddTest( ../../source_cell/atom_spec.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/test/support/mock_unitcell.cpp - ../../source_lcao/hamilt_lcaodft/center2_orb.cpp + ../../source_lcao/center2_orb.cpp ../orb_io.cpp ) endif() @@ -186,7 +186,7 @@ AddTest( LIBS parameter base ${math_libs} device numerical_atomic_orbitals container orb SOURCES numerical_basis_test.cpp ../numerical_basis_jyjy.cpp - ../../source_lcao/hamilt_lcaodft/center2_orb.cpp + ../../source_lcao/center2_orb.cpp ../orb_io.cpp ) diff --git a/source/source_io/test/for_testing_input_conv.h b/source/source_io/test/for_testing_input_conv.h index 6540faeb23..29fcac72d0 100644 --- a/source/source_io/test/for_testing_input_conv.h +++ b/source/source_io/test/for_testing_input_conv.h @@ -1,7 +1,7 @@ #ifndef INPUT_CONV_TEST_H #define INPUT_CONV_TEST_H #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_cell/unitcell.h" #include "source_estate/elecstate_lcao.h" @@ -10,7 +10,7 @@ #include "source_estate/module_pot/H_TDDFT_pw.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "source_lcao/hamilt_lcaodft/FORCE_STRESS.h" +#include "source_lcao/FORCE_STRESS.h" #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/module_rt/evolve_elec.h" #include "source_lcao/module_rt/td_velocity.h" diff --git a/source/source_io/test/io_dmk_test.cpp b/source/source_io/test/io_dmk_test.cpp index f330607956..b5265d5e9a 100644 --- a/source/source_io/test/io_dmk_test.cpp +++ b/source/source_io/test/io_dmk_test.cpp @@ -1,7 +1,7 @@ #include "source_io/io_dmk.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_base/global_variable.h" #include "prepare_unitcell.h" diff --git a/source/source_io/test/outputlog_test.cpp b/source/source_io/test/outputlog_test.cpp index da0d74ce02..92618bda66 100644 --- a/source/source_io/test/outputlog_test.cpp +++ b/source/source_io/test/outputlog_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include #include diff --git a/source/source_io/test/print_info_test.cpp b/source/source_io/test/print_info_test.cpp index a870841a2d..1ca9cd76b7 100644 --- a/source/source_io/test/print_info_test.cpp +++ b/source/source_io/test/print_info_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/klist.h" #include "source_cell/parallel_kpoints.h" #include "source_cell/unitcell.h" diff --git a/source/source_io/test/read_input_ptest.cpp b/source/source_io/test/read_input_ptest.cpp index 4a0c215025..f81eedeaaa 100644 --- a/source/source_io/test/read_input_ptest.cpp +++ b/source/source_io/test/read_input_ptest.cpp @@ -5,7 +5,7 @@ #include "gtest/gtest.h" #include "source_base/tool_quit.h" #include "source_io/read_input.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // #ifdef __MPI #include "source_base/parallel_global.h" diff --git a/source/source_io/test/read_rhog_test.cpp b/source/source_io/test/read_rhog_test.cpp index 35a4e6b12c..783951d4c0 100644 --- a/source/source_io/test/read_rhog_test.cpp +++ b/source/source_io/test/read_rhog_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_io/rhog_io.h" #ifdef __MPI diff --git a/source/source_io/test/read_wf2rho_pw_test.cpp b/source/source_io/test/read_wf2rho_pw_test.cpp index 62d5c7b27f..53421fbeef 100644 --- a/source/source_io/test/read_wf2rho_pw_test.cpp +++ b/source/source_io/test/read_wf2rho_pw_test.cpp @@ -13,7 +13,7 @@ #include "source_io/read_wf2rho_pw.h" #include "source_io/write_wfc_pw.h" #include "source_io/filename.h" // mohan add 2025-05-17 -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_psi/psi.h" #ifdef __MPI diff --git a/source/source_io/test/read_wfc_nao_test.cpp b/source/source_io/test/read_wfc_nao_test.cpp index 784ca476db..f0d7e8a5d8 100644 --- a/source/source_io/test/read_wfc_nao_test.cpp +++ b/source/source_io/test/read_wfc_nao_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_io/read_wfc_nao.h" #include "source_basis/module_ao/parallel_orbitals.h" diff --git a/source/source_io/test/read_wfc_pw_test.cpp b/source/source_io/test/read_wfc_pw_test.cpp index 73b7c183d0..c008508344 100644 --- a/source/source_io/test/read_wfc_pw_test.cpp +++ b/source/source_io/test/read_wfc_pw_test.cpp @@ -1,7 +1,7 @@ #include "source_io/read_wfc_pw.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/source_io/test/single_R_io_test.cpp b/source/source_io/test/single_R_io_test.cpp index 348abbdfb0..3b378f8801 100644 --- a/source/source_io/test/single_R_io_test.cpp +++ b/source/source_io/test/single_R_io_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_io/single_R_io.h" #include "source_base/global_variable.h" diff --git a/source/source_io/test/to_qo_test.cpp b/source/source_io/test/to_qo_test.cpp index 5ce54dde1c..6ba673c643 100644 --- a/source/source_io/test/to_qo_test.cpp +++ b/source/source_io/test/to_qo_test.cpp @@ -1,7 +1,7 @@ #include #include "source_io/to_qo.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #ifdef __MPI diff --git a/source/source_io/test/write_dos_pw_test.cpp b/source/source_io/test/write_dos_pw_test.cpp index a7a67f37a3..5baae72ef8 100644 --- a/source/source_io/test/write_dos_pw_test.cpp +++ b/source/source_io/test/write_dos_pw_test.cpp @@ -8,7 +8,7 @@ #include "dos_test.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private /************************************************ diff --git a/source/source_io/test/write_eig_occ_test.cpp b/source/source_io/test/write_eig_occ_test.cpp index ca67acd9ec..3598817b91 100644 --- a/source/source_io/test/write_eig_occ_test.cpp +++ b/source/source_io/test/write_eig_occ_test.cpp @@ -1,7 +1,7 @@ #include "source_base/global_variable.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/source_io/test/write_orb_info_test.cpp b/source/source_io/test/write_orb_info_test.cpp index ca5a8dcc57..4d439ec4b4 100644 --- a/source/source_io/test/write_orb_info_test.cpp +++ b/source/source_io/test/write_orb_info_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_io/write_orb_info.h" #include "source_cell/unitcell.h" diff --git a/source/source_io/test/write_wfc_nao_test.cpp b/source/source_io/test/write_wfc_nao_test.cpp index a564169e05..2de27ff7b6 100644 --- a/source/source_io/test/write_wfc_nao_test.cpp +++ b/source/source_io/test/write_wfc_nao_test.cpp @@ -2,7 +2,7 @@ #include "../filename.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "../binstream.h" #include "source_base/global_variable.h" diff --git a/source/source_io/test_serial/read_input_test.cpp b/source/source_io/test_serial/read_input_test.cpp index b68551ec3c..8e28810b6d 100644 --- a/source/source_io/test_serial/read_input_test.cpp +++ b/source/source_io/test_serial/read_input_test.cpp @@ -1,7 +1,7 @@ #include "source_io/read_input.h" #include "source_base/tool_quit.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/source_io/test_serial/rho_io_test.cpp b/source/source_io/test_serial/rho_io_test.cpp index 1e1b5eddd9..2085b83f43 100644 --- a/source/source_io/test_serial/rho_io_test.cpp +++ b/source/source_io/test_serial/rho_io_test.cpp @@ -39,7 +39,7 @@ Parallel_Grid::~Parallel_Grid() {} #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private /*************************************************************** diff --git a/source/source_io/to_wannier90.cpp b/source/source_io/to_wannier90.cpp index 6ec439afe1..47241c0789 100644 --- a/source/source_io/to_wannier90.cpp +++ b/source/source_io/to_wannier90.cpp @@ -1,6 +1,6 @@ #include "to_wannier90.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/math_integral.h" #include "source_base/math_polyint.h" #include "source_base/math_sphbes.h" diff --git a/source/source_io/to_wannier90.h b/source/source_io/to_wannier90.h index 4462886d4d..c513290966 100644 --- a/source/source_io/to_wannier90.h +++ b/source/source_io/to_wannier90.h @@ -15,7 +15,7 @@ #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_cell/klist.h" -#include "source_lcao/hamilt_lcaodft/wavefunc_in_pw.h" +#include "source_lcao/wavefunc_in_pw.h" #include "source_psi/psi.h" #include "source_base/parallel_common.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_io/to_wannier90_lcao.cpp b/source/source_io/to_wannier90_lcao.cpp index a43dfbacb6..cd1b21e22a 100644 --- a/source/source_io/to_wannier90_lcao.cpp +++ b/source/source_io/to_wannier90_lcao.cpp @@ -1,6 +1,6 @@ #include "to_wannier90_lcao.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "fR_overlap.h" #include "source_base/math_integral.h" #include "source_base/math_polyint.h" diff --git a/source/source_io/to_wannier90_lcao.h b/source/source_io/to_wannier90_lcao.h index b9d3863f5d..1870a0ca7a 100644 --- a/source/source_io/to_wannier90_lcao.h +++ b/source/source_io/to_wannier90_lcao.h @@ -19,10 +19,10 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/klist.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h" -#include "source_lcao/hamilt_lcaodft/center2_orb.h" -#include "source_lcao/hamilt_lcaodft/wavefunc_in_pw.h" +#include "source_lcao/center2_orb-orb11.h" +#include "source_lcao/center2_orb-orb21.h" +#include "source_lcao/center2_orb.h" +#include "source_lcao/wavefunc_in_pw.h" #include "source_pw/module_pwdft/global.h" #include "source_psi/psi.h" #include "single_R_io.h" diff --git a/source/source_io/to_wannier90_lcao_in_pw.cpp b/source/source_io/to_wannier90_lcao_in_pw.cpp index ff71783497..1f0019241c 100644 --- a/source/source_io/to_wannier90_lcao_in_pw.cpp +++ b/source/source_io/to_wannier90_lcao_in_pw.cpp @@ -1,6 +1,6 @@ #include "to_wannier90_lcao_in_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" #include "source_base/math_integral.h" #include "source_base/math_polyint.h" diff --git a/source/source_io/to_wannier90_pw.cpp b/source/source_io/to_wannier90_pw.cpp index d801305dd1..9c33cf4976 100644 --- a/source/source_io/to_wannier90_pw.cpp +++ b/source/source_io/to_wannier90_pw.cpp @@ -1,6 +1,6 @@ #include "to_wannier90_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" #include "source_base/math_integral.h" #include "source_base/math_polyint.h" diff --git a/source/source_io/to_wannier90_pw.h b/source/source_io/to_wannier90_pw.h index 7ed32662fd..fdd9225df0 100644 --- a/source/source_io/to_wannier90_pw.h +++ b/source/source_io/to_wannier90_pw.h @@ -16,7 +16,7 @@ #include "source_base/matrix.h" #include "source_base/matrix3.h" #include "source_cell/klist.h" -#include "source_lcao/hamilt_lcaodft/wavefunc_in_pw.h" +#include "source_lcao/wavefunc_in_pw.h" #include "source_psi/psi.h" class toWannier90_PW : public toWannier90 diff --git a/source/source_io/unk_overlap_lcao.cpp b/source/source_io/unk_overlap_lcao.cpp index 0dee90c965..28bc50c4d6 100644 --- a/source/source_io/unk_overlap_lcao.cpp +++ b/source/source_io/unk_overlap_lcao.cpp @@ -1,6 +1,6 @@ #include "unk_overlap_lcao.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "ctime" #include "source_base/scalapack_connector.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" diff --git a/source/source_io/unk_overlap_lcao.h b/source/source_io/unk_overlap_lcao.h index 17231312e5..a867a4b0c6 100644 --- a/source/source_io/unk_overlap_lcao.h +++ b/source/source_io/unk_overlap_lcao.h @@ -9,9 +9,9 @@ #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/klist.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h" -#include "source_lcao/hamilt_lcaodft/center2_orb.h" +#include "source_lcao/center2_orb-orb11.h" +#include "source_lcao/center2_orb-orb21.h" +#include "source_lcao/center2_orb.h" #include "source_lcao/module_gint/grid_technique.h" #include diff --git a/source/source_io/unk_overlap_pw.cpp b/source/source_io/unk_overlap_pw.cpp index 27f909b74d..0c87b1f6fb 100644 --- a/source/source_io/unk_overlap_pw.cpp +++ b/source/source_io/unk_overlap_pw.cpp @@ -1,7 +1,7 @@ #include "unk_overlap_pw.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" unkOverlap_pw::unkOverlap_pw() { diff --git a/source/source_io/winput.cpp b/source/source_io/winput.cpp index 3a9958a5b2..653a3277f8 100644 --- a/source/source_io/winput.cpp +++ b/source/source_io/winput.cpp @@ -5,7 +5,7 @@ #endif #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_io/write_HS.hpp b/source/source_io/write_HS.hpp index 96d7317fd0..c08771ff4e 100644 --- a/source/source_io/write_HS.hpp +++ b/source/source_io/write_HS.hpp @@ -1,6 +1,6 @@ #include "write_HS.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" diff --git a/source/source_io/write_HS_R.cpp b/source/source_io/write_HS_R.cpp index 70e53d2140..f88a8476f2 100644 --- a/source/source_io/write_HS_R.cpp +++ b/source/source_io/write_HS_R.cpp @@ -1,11 +1,11 @@ #include "write_HS_R.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" -#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" -#include "source_lcao/hamilt_lcaodft/spar_dh.h" -#include "source_lcao/hamilt_lcaodft/spar_hsr.h" -#include "source_lcao/hamilt_lcaodft/spar_st.h" +#include "source_lcao/LCAO_HS_arrays.hpp" +#include "source_lcao/spar_dh.h" +#include "source_lcao/spar_hsr.h" +#include "source_lcao/spar_st.h" #include "write_HS_sparse.h" // if 'binary=true', output binary file. diff --git a/source/source_io/write_HS_sparse.cpp b/source/source_io/write_HS_sparse.cpp index ba0b83f53c..d3d34bc25a 100644 --- a/source/source_io/write_HS_sparse.cpp +++ b/source/source_io/write_HS_sparse.cpp @@ -1,6 +1,6 @@ #include "write_HS_sparse.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_lcao/module_rt/td_velocity.h" diff --git a/source/source_io/write_HS_sparse.h b/source/source_io/write_HS_sparse.h index 53b167aefb..9f451de67c 100644 --- a/source/source_io/write_HS_sparse.h +++ b/source/source_io/write_HS_sparse.h @@ -4,7 +4,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/LCAO_HS_arrays.hpp" #include diff --git a/source/source_io/write_cube.cpp b/source/source_io/write_cube.cpp index 7a57e2eeae..99e33e03bf 100644 --- a/source/source_io/write_cube.cpp +++ b/source/source_io/write_cube.cpp @@ -2,7 +2,7 @@ #include "source_base/parallel_comm.h" #include "source_pw/module_pwdft/parallel_grid.h" #include "source_io/cube_io.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_io/write_dmr.cpp b/source/source_io/write_dmr.cpp index a181a6b63c..fe661da5ff 100644 --- a/source/source_io/write_dmr.cpp +++ b/source/source_io/write_dmr.cpp @@ -1,6 +1,6 @@ #include "write_dmr.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_lcao/module_hcontainer/output_hcontainer.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_io/write_dos_lcao.cpp b/source/source_io/write_dos_lcao.cpp index c39ec605ee..fc64f4601f 100644 --- a/source/source_io/write_dos_lcao.cpp +++ b/source/source_io/write_dos_lcao.cpp @@ -3,7 +3,7 @@ #include "cal_pdos_gamma.h" #include "cal_pdos_multik.h" #include "nscf_fermi_surf.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModuleIO { diff --git a/source/source_io/write_dos_pw.cpp b/source/source_io/write_dos_pw.cpp index 04ed63e714..177f2551c4 100644 --- a/source/source_io/write_dos_pw.cpp +++ b/source/source_io/write_dos_pw.cpp @@ -2,7 +2,7 @@ #include "cal_dos.h" #include "nscf_fermi_surf.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void ModuleIO::write_dos_pw( const UnitCell& ucell, diff --git a/source/source_io/write_eband_terms.hpp b/source/source_io/write_eband_terms.hpp index 7e2260c950..0aa48770e0 100644 --- a/source/source_io/write_eband_terms.hpp +++ b/source/source_io/write_eband_terms.hpp @@ -2,8 +2,8 @@ #define WRITE_EBAND_TERMS_HPP #include "source_io/write_vxc.hpp" -#include "source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" +#include "source_lcao/module_operator_lcao/ekinetic_new.h" +#include "source_lcao/module_operator_lcao/nonlocal_new.h" #include "source_basis/module_nao/two_center_bundle.h" namespace ModuleIO diff --git a/source/source_io/write_eig_occ.cpp b/source/source_io/write_eig_occ.cpp index 0c9c8ddc2f..501ae74d72 100644 --- a/source/source_io/write_eig_occ.cpp +++ b/source/source_io/write_eig_occ.cpp @@ -1,6 +1,6 @@ #include "write_eig_occ.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/timer.h" diff --git a/source/source_io/write_elecstat_pot.cpp b/source/source_io/write_elecstat_pot.cpp index 747a90e62b..e70ba04525 100644 --- a/source/source_io/write_elecstat_pot.cpp +++ b/source/source_io/write_elecstat_pot.cpp @@ -1,6 +1,6 @@ #include "source_base/element_name.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_estate/module_pot/efield.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_io/write_libxc_r.cpp b/source/source_io/write_libxc_r.cpp index 554807e162..744f9f736a 100644 --- a/source/source_io/write_libxc_r.cpp +++ b/source/source_io/write_libxc_r.cpp @@ -13,7 +13,7 @@ #include "source_basis/module_pw/pw_basis.h" #include "source_io/cube_io.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/tool_title.h" diff --git a/source/source_io/write_orb_info.cpp b/source/source_io/write_orb_info.cpp index 69da61a282..665e12e9f8 100644 --- a/source/source_io/write_orb_info.cpp +++ b/source/source_io/write_orb_info.cpp @@ -1,6 +1,6 @@ #include "write_orb_info.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/name_angular.h" #include "source_cell/atom_spec.h" diff --git a/source/source_io/write_pao.cpp b/source/source_io/write_pao.cpp index f145263a03..eaafe9b20b 100644 --- a/source/source_io/write_pao.cpp +++ b/source/source_io/write_pao.cpp @@ -1,6 +1,6 @@ #include "write_pao.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include namespace ModuleIO diff --git a/source/source_io/write_proj_band_lcao.cpp b/source/source_io/write_proj_band_lcao.cpp index 449f35aeba..b1c83d6217 100644 --- a/source/source_io/write_proj_band_lcao.cpp +++ b/source/source_io/write_proj_band_lcao.cpp @@ -1,13 +1,13 @@ #include "write_proj_band_lcao.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/scalapack_connector.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "write_orb_info.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" template<> void ModuleIO::write_proj_band_lcao( diff --git a/source/source_io/write_vxc.hpp b/source/source_io/write_vxc.hpp index 2442daa654..4b975ef3cb 100644 --- a/source/source_io/write_vxc.hpp +++ b/source/source_io/write_vxc.hpp @@ -1,11 +1,11 @@ #ifndef __WRITE_VXC_H_ #define __WRITE_VXC_H_ -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/module_container/base/third_party/blas.h" #include "source_base/scalapack_connector.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h" +#include "source_lcao/module_operator_lcao/op_dftu_lcao.h" +#include "source_lcao/module_operator_lcao/veff_lcao.h" #include "source_psi/psi.h" #include "source_io/write_HS.h" #include "source_io/filename.h" // use filename_output function diff --git a/source/source_io/write_vxc_lip.hpp b/source/source_io/write_vxc_lip.hpp index c6ece7525a..3705993022 100644 --- a/source/source_io/write_vxc_lip.hpp +++ b/source/source_io/write_vxc_lip.hpp @@ -1,6 +1,6 @@ #ifndef __WRITE_VXC_LIP_H_ #define __WRITE_VXC_LIP_H_ -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/module_container/base/third_party/blas.h" #include "source_pw/module_pwdft/operator_pw/veff_pw.h" diff --git a/source/source_io/write_vxc_r.hpp b/source/source_io/write_vxc_r.hpp index 31a08a90e1..992ba38834 100644 --- a/source/source_io/write_vxc_r.hpp +++ b/source/source_io/write_vxc_r.hpp @@ -1,13 +1,13 @@ #ifndef __WRITE_VXC_R_H_ #define __WRITE_VXC_R_H_ -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/scalapack_connector.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h" -#include "source_lcao/hamilt_lcaodft/spar_hsr.h" +#include "source_lcao/module_operator_lcao/op_dftu_lcao.h" +#include "source_lcao/module_operator_lcao/veff_lcao.h" +#include "source_lcao/spar_hsr.h" #include "source_io/write_HS_sparse.h" #ifdef __EXX -#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" +#include "source_lcao/module_operator_lcao/op_exx_lcao.h" #include "source_lcao/module_ri/RI_2D_Comm.h" #endif diff --git a/source/source_io/write_wfc_nao.cpp b/source/source_io/write_wfc_nao.cpp index 162a280b13..78efb862f7 100644 --- a/source/source_io/write_wfc_nao.cpp +++ b/source/source_io/write_wfc_nao.cpp @@ -1,6 +1,6 @@ #include "write_wfc_nao.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/memory.h" #include "source_base/timer.h" #include "source_base/tool_title.h" diff --git a/source/source_io/write_wfc_pw.cpp b/source/source_io/write_wfc_pw.cpp index 20bca4433e..5f7a254da4 100644 --- a/source/source_io/write_wfc_pw.cpp +++ b/source/source_io/write_wfc_pw.cpp @@ -8,7 +8,7 @@ #include "source_base/global_variable.h" #include "source_base/parallel_global.h" #include "source_base/tool_title.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_io/filename.h" void ModuleIO::write_wfc_pw( diff --git a/source/source_lcao/CMakeLists.txt b/source/source_lcao/CMakeLists.txt index d35d5d5a09..cf793d3b65 100644 --- a/source/source_lcao/CMakeLists.txt +++ b/source/source_lcao/CMakeLists.txt @@ -1,6 +1,63 @@ -add_subdirectory(hamilt_lcaodft) add_subdirectory(module_rt) add_subdirectory(module_deepks) add_subdirectory(module_dftu) add_subdirectory(module_hcontainer) add_subdirectory(module_deltaspin) + +if(ENABLE_LCAO) + add_subdirectory(module_operator_lcao) + list(APPEND objects + hamilt_lcao.cpp + module_operator_lcao/operator_lcao.cpp + module_operator_lcao/veff_lcao.cpp + module_operator_lcao/meta_lcao.cpp + module_operator_lcao/op_dftu_lcao.cpp + module_operator_lcao/deepks_lcao.cpp + module_operator_lcao/op_exx_lcao.cpp + module_operator_lcao/overlap_new.cpp + module_operator_lcao/ekinetic_new.cpp + module_operator_lcao/nonlocal_new.cpp + module_operator_lcao/td_ekinetic_lcao.cpp + module_operator_lcao/td_nonlocal_lcao.cpp + module_operator_lcao/dspin_lcao.cpp + module_operator_lcao/dftu_lcao.cpp + pulay_force_stress_center2.cpp + FORCE_STRESS.cpp + FORCE_gamma.cpp + FORCE_k.cpp + stress_tools.cpp + edm.cpp + grid_init.cpp + spar_dh.cpp + spar_exx.cpp + spar_hsr.cpp + spar_st.cpp + spar_u.cpp + LCAO_set_fs.cpp + LCAO_set_st.cpp + LCAO_nl_mu.cpp + LCAO_set_zero.cpp + LCAO_allocate.cpp + LCAO_set_mat2d.cpp + LCAO_init_basis.cpp + record_adj.cpp + center2_orb.cpp + center2_orb-orb11.cpp + center2_orb-orb21.cpp + center2_orb-orb22.cpp + wavefunc_in_pw.cpp + ) + + add_library( + hamilt_lcao + OBJECT + ${objects} + ) + + if(ENABLE_COVERAGE) + add_coverage(hamilt_lcao) + endif() + +endif() + + diff --git a/source/source_lcao/hamilt_lcaodft/FORCE.h b/source/source_lcao/FORCE.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/FORCE.h rename to source/source_lcao/FORCE.h index d2f0f75b20..0382bdde71 100644 --- a/source/source_lcao/hamilt_lcaodft/FORCE.h +++ b/source/source_lcao/FORCE.h @@ -8,7 +8,7 @@ #include "source_estate/elecstate.h" #include "source_estate/module_dm/density_matrix.h" #include "source_estate/module_pot/potential_new.h" -#include "source_lcao/hamilt_lcaodft/force_stress_arrays.h" +#include "source_lcao/force_stress_arrays.h" #include "source_lcao/module_deepks/LCAO_deepks.h" #include "source_lcao/module_gint/gint_gamma.h" #include "source_lcao/module_gint/gint_k.h" diff --git a/source/source_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/source_lcao/FORCE_STRESS.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/FORCE_STRESS.cpp rename to source/source_lcao/FORCE_STRESS.cpp index df5b42b2e9..734e8b5971 100644 --- a/source/source_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/source_lcao/FORCE_STRESS.cpp @@ -3,7 +3,7 @@ #include "source_lcao/module_dftu/dftu.h" //Quxin add for DFT+U on 20201029 #include "source_pw/module_pwdft/global.h" #include "source_io/output_log.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // new #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" @@ -13,14 +13,14 @@ #include "source_estate/module_pot/gatefield.h" // liuyu add 2022-09-13 #include "source_hamilt/module_surchem/surchem.h" //sunml add 2022-08-10 #include "source_hamilt/module_vdw/vdw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MLALGO #include "source_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks 2021-06-03 #include "source_lcao/module_deepks/LCAO_deepks_io.h" // mohan add 2024-07-22 #endif -#include "source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" +#include "source_lcao/module_operator_lcao/dftu_lcao.h" +#include "source_lcao/module_operator_lcao/dspin_lcao.h" +#include "source_lcao/module_operator_lcao/nonlocal_new.h" template Force_Stress_LCAO::Force_Stress_LCAO(Record_adj& ra, const int nat_in) : RA(&ra), f_pw(nat_in), nat(nat_in) diff --git a/source/source_lcao/hamilt_lcaodft/FORCE_STRESS.h b/source/source_lcao/FORCE_STRESS.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/FORCE_STRESS.h rename to source/source_lcao/FORCE_STRESS.h diff --git a/source/source_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/source_lcao/FORCE_gamma.cpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/FORCE_gamma.cpp rename to source/source_lcao/FORCE_gamma.cpp index 717acd260b..96f2537900 100644 --- a/source/source_lcao/hamilt_lcaodft/FORCE_gamma.cpp +++ b/source/source_lcao/FORCE_gamma.cpp @@ -4,15 +4,15 @@ #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MLALGO #include "source_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks on 20210813 #include "source_lcao/module_deepks/LCAO_deepks_io.h" #endif #include "source_cell/module_neighbor/sltk_grid_driver.h" //GridD #include "source_estate/elecstate_lcao.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "source_lcao/hamilt_lcaodft/pulay_force_stress.h" +#include "source_lcao/LCAO_domain.h" +#include "source_lcao/pulay_force_stress.h" #include "source_io/write_HS.h" template <> diff --git a/source/source_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/source_lcao/FORCE_k.cpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/FORCE_k.cpp rename to source/source_lcao/FORCE_k.cpp index b95647695f..4e65f639e2 100644 --- a/source/source_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/source_lcao/FORCE_k.cpp @@ -8,11 +8,11 @@ #include "source_estate/cal_dm.h" #include "source_estate/elecstate_lcao.h" #include "source_estate/module_dm/cal_dm_psi.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "source_lcao/hamilt_lcaodft/pulay_force_stress.h" +#include "source_lcao/LCAO_domain.h" +#include "source_lcao/pulay_force_stress.h" #include "source_pw/module_pwdft/global.h" #include "source_io/write_HS.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp b/source/source_lcao/LCAO_HS_arrays.hpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp rename to source/source_lcao/LCAO_HS_arrays.hpp diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_allocate.cpp b/source/source_lcao/LCAO_allocate.cpp similarity index 95% rename from source/source_lcao/hamilt_lcaodft/LCAO_allocate.cpp rename to source/source_lcao/LCAO_allocate.cpp index 9c2cce7cc9..0143727c7e 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_allocate.cpp +++ b/source/source_lcao/LCAO_allocate.cpp @@ -1,8 +1,8 @@ #include "source_base/timer.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/LCAO_domain.h" #include "source_lcao/module_deepks/LCAO_deepks.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace LCAO_domain { diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_domain.h b/source/source_lcao/LCAO_domain.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/LCAO_domain.h rename to source/source_lcao/LCAO_domain.h index 6e63ca7d8c..77281f7efb 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_domain.h +++ b/source/source_lcao/LCAO_domain.h @@ -6,8 +6,8 @@ #include "source_base/vector3.h" #include "source_basis/module_nao/two_center_bundle.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" -#include "source_lcao/hamilt_lcaodft/force_stress_arrays.h" +#include "source_lcao/LCAO_HS_arrays.hpp" +#include "source_lcao/force_stress_arrays.h" #include "source_lcao/module_deepks/LCAO_deepks.h" #include "source_lcao/module_gint/gint_gamma.h" #include "source_lcao/module_gint/gint_k.h" diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp b/source/source_lcao/LCAO_hamilt.hpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp rename to source/source_lcao/LCAO_hamilt.hpp index ed05a2a3c3..4e91ca724d 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp +++ b/source/source_lcao/LCAO_hamilt.hpp @@ -1,4 +1,4 @@ -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifndef LCAO_HAMILT_HPP #define LCAO_HAMILT_HPP @@ -6,7 +6,7 @@ #include "source_base/abfs-vector3_order.h" #include "source_base/global_variable.h" #include "source_base/timer.h" -#include "source_lcao/hamilt_lcaodft/spar_exx.h" +#include "source_lcao/spar_exx.h" #include "source_lcao/module_ri/RI_2D_Comm.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_init_basis.cpp b/source/source_lcao/LCAO_init_basis.cpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/LCAO_init_basis.cpp rename to source/source_lcao/LCAO_init_basis.cpp index 3dac456dd4..7743a68f1f 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_init_basis.cpp +++ b/source/source_lcao/LCAO_init_basis.cpp @@ -1,6 +1,6 @@ #include "LCAO_domain.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" /// once the GlobalC::exx_info has been deleted, this include can be gone /// mohan note 2024-07-21 #ifdef __EXX diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp b/source/source_lcao/LCAO_nl_mu.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp rename to source/source_lcao/LCAO_nl_mu.cpp index 906d9f253a..1f627d3e8b 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_nl_mu.cpp +++ b/source/source_lcao/LCAO_nl_mu.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "module_parameter/parameter.h" +#include "source_lcao/LCAO_domain.h" +#include "source_io/module_parameter/parameter.h" namespace LCAO_domain { diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_set_fs.cpp b/source/source_lcao/LCAO_set_fs.cpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/LCAO_set_fs.cpp rename to source/source_lcao/LCAO_set_fs.cpp index f347885a30..b49aa97aec 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_set_fs.cpp +++ b/source/source_lcao/LCAO_set_fs.cpp @@ -1,4 +1,4 @@ -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/LCAO_domain.h" namespace LCAO_domain { diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp b/source/source_lcao/LCAO_set_mat2d.cpp similarity index 95% rename from source/source_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp rename to source/source_lcao/LCAO_set_mat2d.cpp index 1d515e45f0..5b827ca5cc 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_set_mat2d.cpp +++ b/source/source_lcao/LCAO_set_mat2d.cpp @@ -1,6 +1,6 @@ -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/LCAO_domain.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace LCAO_domain { diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_set_st.cpp b/source/source_lcao/LCAO_set_st.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/LCAO_set_st.cpp rename to source/source_lcao/LCAO_set_st.cpp index e829718993..b5da460ac5 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_set_st.cpp +++ b/source/source_lcao/LCAO_set_st.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "module_parameter/parameter.h" +#include "source_lcao/LCAO_domain.h" +#include "source_io/module_parameter/parameter.h" namespace LCAO_domain { diff --git a/source/source_lcao/hamilt_lcaodft/LCAO_set_zero.cpp b/source/source_lcao/LCAO_set_zero.cpp similarity index 88% rename from source/source_lcao/hamilt_lcaodft/LCAO_set_zero.cpp rename to source/source_lcao/LCAO_set_zero.cpp index 62c7b1fb53..fe131fec40 100644 --- a/source/source_lcao/hamilt_lcaodft/LCAO_set_zero.cpp +++ b/source/source_lcao/LCAO_set_zero.cpp @@ -1,6 +1,6 @@ -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/LCAO_domain.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/tool_threading.h" diff --git a/source/source_lcao/hamilt_lcaodft/center2_orb-orb11.cpp b/source/source_lcao/center2_orb-orb11.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/center2_orb-orb11.cpp rename to source/source_lcao/center2_orb-orb11.cpp diff --git a/source/source_lcao/hamilt_lcaodft/center2_orb-orb11.h b/source/source_lcao/center2_orb-orb11.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/center2_orb-orb11.h rename to source/source_lcao/center2_orb-orb11.h diff --git a/source/source_lcao/hamilt_lcaodft/center2_orb-orb21.cpp b/source/source_lcao/center2_orb-orb21.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/center2_orb-orb21.cpp rename to source/source_lcao/center2_orb-orb21.cpp index 70d85ebebb..a81db0db26 100644 --- a/source/source_lcao/hamilt_lcaodft/center2_orb-orb21.cpp +++ b/source/source_lcao/center2_orb-orb21.cpp @@ -1,6 +1,6 @@ //========================================================= // AUTHOR : Peize Lin -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // DATE : 2016-01-24 //========================================================= diff --git a/source/source_lcao/hamilt_lcaodft/center2_orb-orb21.h b/source/source_lcao/center2_orb-orb21.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/center2_orb-orb21.h rename to source/source_lcao/center2_orb-orb21.h diff --git a/source/source_lcao/hamilt_lcaodft/center2_orb-orb22.cpp b/source/source_lcao/center2_orb-orb22.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/center2_orb-orb22.cpp rename to source/source_lcao/center2_orb-orb22.cpp index 54a43b44be..37ee55fe8c 100644 --- a/source/source_lcao/hamilt_lcaodft/center2_orb-orb22.cpp +++ b/source/source_lcao/center2_orb-orb22.cpp @@ -1,6 +1,6 @@ //========================================================= // AUTHOR : Peize Lin -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // DATE : 2016-01-24 //========================================================= diff --git a/source/source_lcao/hamilt_lcaodft/center2_orb-orb22.h b/source/source_lcao/center2_orb-orb22.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/center2_orb-orb22.h rename to source/source_lcao/center2_orb-orb22.h diff --git a/source/source_lcao/hamilt_lcaodft/center2_orb.cpp b/source/source_lcao/center2_orb.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/center2_orb.cpp rename to source/source_lcao/center2_orb.cpp diff --git a/source/source_lcao/hamilt_lcaodft/center2_orb.h b/source/source_lcao/center2_orb.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/center2_orb.h rename to source/source_lcao/center2_orb.h diff --git a/source/source_lcao/hamilt_lcaodft/edm.cpp b/source/source_lcao/edm.cpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/edm.cpp rename to source/source_lcao/edm.cpp index 1227b5dd6e..7937a503ac 100644 --- a/source/source_lcao/hamilt_lcaodft/edm.cpp +++ b/source/source_lcao/edm.cpp @@ -1,7 +1,7 @@ #include "FORCE.h" #include "source_estate/module_dm/cal_dm_psi.h" #include "source_base/memory.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template<> elecstate::DensityMatrix Force_LCAO::cal_edm(const elecstate::ElecState* pelec, const psi::Psi& psi, diff --git a/source/source_lcao/hamilt_lcaodft/force_stress_arrays.h b/source/source_lcao/force_stress_arrays.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/force_stress_arrays.h rename to source/source_lcao/force_stress_arrays.h diff --git a/source/source_lcao/hamilt_lcaodft/grid_init.cpp b/source/source_lcao/grid_init.cpp similarity index 94% rename from source/source_lcao/hamilt_lcaodft/grid_init.cpp rename to source/source_lcao/grid_init.cpp index 7f7badf0c8..517f39a273 100644 --- a/source/source_lcao/hamilt_lcaodft/grid_init.cpp +++ b/source/source_lcao/grid_init.cpp @@ -1,6 +1,6 @@ -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/LCAO_domain.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" diff --git a/source/source_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/source_lcao/hamilt_lcao.cpp similarity index 97% rename from source/source_lcao/hamilt_lcaodft/hamilt_lcao.cpp rename to source/source_lcao/hamilt_lcao.cpp index 5cda7d7832..85e613bdaf 100644 --- a/source/source_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/source_lcao/hamilt_lcao.cpp @@ -5,18 +5,18 @@ #include "source_base/timer.h" #include "source_lcao/module_dftu/dftu.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #ifdef __MLALGO #include "source_lcao/module_deepks/LCAO_deepks.h" -#include "operator_lcao/deepks_lcao.h" +#include "module_operator_lcao/deepks_lcao.h" #endif #ifdef __EXX #include "source_lcao/module_ri/Exx_LRI_interface.h" -#include "operator_lcao/op_exx_lcao.h" +#include "module_operator_lcao/op_exx_lcao.h" #endif #ifdef __ELPA @@ -28,17 +28,17 @@ #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_hsolver/hsolver_lcao.h" -#include "operator_lcao/dftu_lcao.h" -#include "operator_lcao/dspin_lcao.h" -#include "operator_lcao/ekinetic_new.h" -#include "operator_lcao/meta_lcao.h" -#include "operator_lcao/nonlocal_new.h" -#include "operator_lcao/op_dftu_lcao.h" -#include "operator_lcao/op_exx_lcao.h" -#include "operator_lcao/overlap_new.h" -#include "operator_lcao/td_ekinetic_lcao.h" -#include "operator_lcao/td_nonlocal_lcao.h" -#include "operator_lcao/veff_lcao.h" +#include "module_operator_lcao/dftu_lcao.h" +#include "module_operator_lcao/dspin_lcao.h" +#include "module_operator_lcao/ekinetic_new.h" +#include "module_operator_lcao/meta_lcao.h" +#include "module_operator_lcao/nonlocal_new.h" +#include "module_operator_lcao/op_dftu_lcao.h" +#include "module_operator_lcao/op_exx_lcao.h" +#include "module_operator_lcao/overlap_new.h" +#include "module_operator_lcao/td_ekinetic_lcao.h" +#include "module_operator_lcao/td_nonlocal_lcao.h" +#include "module_operator_lcao/veff_lcao.h" namespace hamilt { diff --git a/source/source_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/source_lcao/hamilt_lcao.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/hamilt_lcao.h rename to source/source_lcao/hamilt_lcao.h index 4cafeb7d5e..16c5c34e0a 100644 --- a/source/source_lcao/hamilt_lcaodft/hamilt_lcao.h +++ b/source/source_lcao/hamilt_lcao.h @@ -7,7 +7,7 @@ #include "source_estate/module_dm/density_matrix.h" #include "source_estate/module_pot/potential_new.h" #include "source_hamilt/hamilt.h" -#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_lcao/hs_matrix_k.hpp" #include "source_lcao/module_gint/gint_gamma.h" #include "source_lcao/module_gint/gint_k.h" #include "source_lcao/module_hcontainer/hcontainer.h" diff --git a/source/source_lcao/hamilt_lcaodft/CMakeLists.txt b/source/source_lcao/hamilt_lcaodft/CMakeLists.txt deleted file mode 100644 index 2f1cd951ae..0000000000 --- a/source/source_lcao/hamilt_lcaodft/CMakeLists.txt +++ /dev/null @@ -1,55 +0,0 @@ -if(ENABLE_LCAO) - add_subdirectory(operator_lcao) - list(APPEND objects - hamilt_lcao.cpp - operator_lcao/operator_lcao.cpp - operator_lcao/veff_lcao.cpp - operator_lcao/meta_lcao.cpp - operator_lcao/op_dftu_lcao.cpp - operator_lcao/deepks_lcao.cpp - operator_lcao/op_exx_lcao.cpp - operator_lcao/overlap_new.cpp - operator_lcao/ekinetic_new.cpp - operator_lcao/nonlocal_new.cpp - operator_lcao/td_ekinetic_lcao.cpp - operator_lcao/td_nonlocal_lcao.cpp - operator_lcao/dspin_lcao.cpp - operator_lcao/dftu_lcao.cpp - pulay_force_stress_center2.cpp - FORCE_STRESS.cpp - FORCE_gamma.cpp - FORCE_k.cpp - stress_tools.cpp - edm.cpp - grid_init.cpp - spar_dh.cpp - spar_exx.cpp - spar_hsr.cpp - spar_st.cpp - spar_u.cpp - LCAO_set_fs.cpp - LCAO_set_st.cpp - LCAO_nl_mu.cpp - LCAO_set_zero.cpp - LCAO_allocate.cpp - LCAO_set_mat2d.cpp - LCAO_init_basis.cpp - record_adj.cpp - center2_orb.cpp - center2_orb-orb11.cpp - center2_orb-orb21.cpp - center2_orb-orb22.cpp - wavefunc_in_pw.cpp - ) - - add_library( - hamilt_lcao - OBJECT - ${objects} - ) - - if(ENABLE_COVERAGE) - add_coverage(hamilt_lcao) - endif() - -endif() diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt b/source/source_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt deleted file mode 100644 index 2b3a137e0e..0000000000 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/CMakeLists.txt +++ /dev/null @@ -1,71 +0,0 @@ -if(ENABLE_LCAO) -remove_definitions(-DUSE_NEW_TWO_CENTER) - -AddTest( - TARGET operator_overlap_test - 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 - ../../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../source_hamilt/operator.cpp -) - -AddTest( - TARGET operator_overlap_cd_test - 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 - ../../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../source_hamilt/operator.cpp -) - -AddTest( - TARGET operator_ekinetic_test - 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 - ../../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../source_hamilt/operator.cpp -) - -AddTest( - TARGET operator_nonlocal_test - 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 - ../../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../source_hamilt/operator.cpp -) - -AddTest( - TARGET operator_T_NL_cd_test - 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 - ../../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../source_hamilt/operator.cpp -) - -AddTest( - TARGET operator_dftu_test - 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 - ../../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../../source_basis/module_ao/ORB_atomic_lm.cpp - tmp_mocks.cpp ../../../../source_hamilt/operator.cpp -) - -install(FILES parallel_operator_tests.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -find_program(BASH bash) -add_test(NAME operators_para_test - COMMAND ${BASH} parallel_operator_tests.sh - WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} -) - -endif() diff --git a/source/source_lcao/hamilt_lcaodft/hs_matrix_k.hpp b/source/source_lcao/hs_matrix_k.hpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/hs_matrix_k.hpp rename to source/source_lcao/hs_matrix_k.hpp diff --git a/source/source_lcao/module_deepks/LCAO_deepks.cpp b/source/source_lcao/module_deepks/LCAO_deepks.cpp index 1ad0fecc1f..6755c0c256 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks.cpp @@ -1,6 +1,6 @@ // wenfei 2022-1-5 // This file contains constructor and destructor of the class LCAO_deepks, -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // as well as subroutines for initializing and releasing relevant data structures // Other than the constructor and the destructor, it contains 3 types of subroutines: diff --git a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp index d09eb48cf9..d2bfe71d14 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -5,7 +5,7 @@ #include "source_estate/cal_dm.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include "source_lcao/module_hcontainer/output_hcontainer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" #include "source_base/tool_title.h" diff --git a/source/source_lcao/module_deepks/LCAO_deepks_interface.h b/source/source_lcao/module_deepks/LCAO_deepks_interface.h index 03ec1e96ef..dab32855fb 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks_interface.h +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.h @@ -3,7 +3,7 @@ #ifdef __MLALGO #include "LCAO_deepks.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_base/complexmatrix.h" #include "source_base/matrix.h" diff --git a/source/source_lcao/module_deepks/LCAO_deepks_io.cpp b/source/source_lcao/module_deepks/LCAO_deepks_io.cpp index e5c75d6402..9ade40e34a 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks_io.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks_io.cpp @@ -1,4 +1,4 @@ -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MLALGO diff --git a/source/source_lcao/module_deepks/deepks_basic.cpp b/source/source_lcao/module_deepks/deepks_basic.cpp index 06e1c1653c..fddd6c0bdd 100644 --- a/source/source_lcao/module_deepks/deepks_basic.cpp +++ b/source/source_lcao/module_deepks/deepks_basic.cpp @@ -7,7 +7,7 @@ #include "source_base/atom_in.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // d(Descriptor) / d(projected density matrix) // Dimension is different for each inl, so there's a vector of tensors diff --git a/source/source_lcao/module_deepks/deepks_descriptor.cpp b/source/source_lcao/module_deepks/deepks_descriptor.cpp index 660f660240..eadf4d1fb3 100644 --- a/source/source_lcao/module_deepks/deepks_descriptor.cpp +++ b/source/source_lcao/module_deepks/deepks_descriptor.cpp @@ -13,7 +13,7 @@ #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" #include "source_lcao/module_hcontainer/atom_pair.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void DeePKS_domain::cal_descriptor_equiv(const int nat, const int des_per_atom, diff --git a/source/source_lcao/module_deepks/deepks_force.cpp b/source/source_lcao/module_deepks/deepks_force.cpp index 805998286f..fecd13773a 100644 --- a/source/source_lcao/module_deepks/deepks_force.cpp +++ b/source/source_lcao/module_deepks/deepks_force.cpp @@ -1,4 +1,4 @@ -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MLALGO diff --git a/source/source_lcao/module_deepks/deepks_fpre.cpp b/source/source_lcao/module_deepks/deepks_fpre.cpp index 9d19cb3a36..33a8c005be 100644 --- a/source/source_lcao/module_deepks/deepks_fpre.cpp +++ b/source/source_lcao/module_deepks/deepks_fpre.cpp @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_base/vector3.h" #include "source_lcao/module_hcontainer/atom_pair.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" /// this subroutine calculates the gradient of projected density matrices /// gdmx_m,m = d/dX sum_{mu,nu} rho_{mu,nu} diff --git a/source/source_lcao/module_deepks/deepks_iterate.h b/source/source_lcao/module_deepks/deepks_iterate.h index 0ca6e9276e..69123f6522 100644 --- a/source/source_lcao/module_deepks/deepks_iterate.h +++ b/source/source_lcao/module_deepks/deepks_iterate.h @@ -1,7 +1,7 @@ #ifndef DEEPKS_ITER_H #define DEEPKS_ITER_H -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MLALGO diff --git a/source/source_lcao/module_deepks/deepks_orbital.cpp b/source/source_lcao/module_deepks/deepks_orbital.cpp index 7097a3e242..a43ff25ec3 100644 --- a/source/source_lcao/module_deepks/deepks_orbital.cpp +++ b/source/source_lcao/module_deepks/deepks_orbital.cpp @@ -1,4 +1,4 @@ -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MLALGO diff --git a/source/source_lcao/module_deepks/deepks_orbpre.cpp b/source/source_lcao/module_deepks/deepks_orbpre.cpp index fd06954848..f402833569 100644 --- a/source/source_lcao/module_deepks/deepks_orbpre.cpp +++ b/source/source_lcao/module_deepks/deepks_orbpre.cpp @@ -12,7 +12,7 @@ #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" #include "source_lcao/module_hcontainer/atom_pair.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // calculates orbital_precalc[nks,NAt,NDscrpt] = gevdm * orbital_pdm; // orbital_pdm[nks,Inl,nm,nm] = dm_hl * overlap * overlap; diff --git a/source/source_lcao/module_deepks/deepks_pdm.cpp b/source/source_lcao/module_deepks/deepks_pdm.cpp index f474f693b9..ffc0efc8fb 100644 --- a/source/source_lcao/module_deepks/deepks_pdm.cpp +++ b/source/source_lcao/module_deepks/deepks_pdm.cpp @@ -1,6 +1,6 @@ // wenfei 2022-1-11 // This file contains subroutines for calculating pdm, -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // which is defind as sum_mu,nu rho_mu,nu (); // as well as gdmx, which is the gradient of pdm, defined as // sum_mu,nu rho_mu,nu d/dX() diff --git a/source/source_lcao/module_deepks/deepks_phialpha.cpp b/source/source_lcao/module_deepks/deepks_phialpha.cpp index 88e6a37565..2793ae750a 100644 --- a/source/source_lcao/module_deepks/deepks_phialpha.cpp +++ b/source/source_lcao/module_deepks/deepks_phialpha.cpp @@ -13,7 +13,7 @@ #include "deepks_iterate.h" #include "source_base/timer.h" #include "source_base/vector3.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void DeePKS_domain::allocate_phialpha(const bool& cal_deri, const UnitCell& ucell, diff --git a/source/source_lcao/module_deepks/deepks_spre.cpp b/source/source_lcao/module_deepks/deepks_spre.cpp index fd1199ff88..eb0281146c 100644 --- a/source/source_lcao/module_deepks/deepks_spre.cpp +++ b/source/source_lcao/module_deepks/deepks_spre.cpp @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_base/vector3.h" #include "source_lcao/module_hcontainer/atom_pair.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" /// this subroutine calculates the gradient of PDM wrt strain tensor: /// gdmepsl = d/d\epsilon_{ab} * diff --git a/source/source_lcao/module_deepks/deepks_vdelta.cpp b/source/source_lcao/module_deepks/deepks_vdelta.cpp index 20a4af2a2d..ba9f35f9fc 100644 --- a/source/source_lcao/module_deepks/deepks_vdelta.cpp +++ b/source/source_lcao/module_deepks/deepks_vdelta.cpp @@ -1,6 +1,6 @@ // This file contains subroutines related to V_delta, which is the deepks contribution to Hamiltonian // defined as |alpha>V(D) diff --git a/source/source_lcao/module_deepks/deepks_vdpre.cpp b/source/source_lcao/module_deepks/deepks_vdpre.cpp index ea2767cfcb..05ac46caab 100644 --- a/source/source_lcao/module_deepks/deepks_vdpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdpre.cpp @@ -15,7 +15,7 @@ #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" #include "source_lcao/module_hcontainer/atom_pair.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // calculates v_delta_precalc[nks,nlocal,nlocal,NAt,NDscrpt] = gevdm * v_delta_pdm; // v_delta_pdm[nks,nlocal,nlocal,Inl,nm,nm] = overlap * overlap; diff --git a/source/source_lcao/module_deepks/deepks_vdrpre.cpp b/source/source_lcao/module_deepks/deepks_vdrpre.cpp index 02fbc9cb8d..201f3f5d47 100644 --- a/source/source_lcao/module_deepks/deepks_vdrpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdrpre.cpp @@ -11,7 +11,7 @@ #include "source_base/libm/libm.h" #include "source_base/parallel_reduce.h" #include "source_lcao/module_hcontainer/atom_pair.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" void DeePKS_domain::prepare_phialpha_r(const int nlocal, const int lmaxd, diff --git a/source/source_lcao/module_deepks/test/CMakeLists.txt b/source/source_lcao/module_deepks/test/CMakeLists.txt index fc9cb3d933..8a013e31a5 100644 --- a/source/source_lcao/module_deepks/test/CMakeLists.txt +++ b/source/source_lcao/module_deepks/test/CMakeLists.txt @@ -34,8 +34,8 @@ add_executable( ../../../source_lcao/module_hcontainer/func_folding.cpp ../../../source_lcao/module_hcontainer/transfer.cpp ../../../source_lcao/module_hcontainer/output_hcontainer.cpp - ../../../source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp - ../../../source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp + ../../../source_lcao/module_operator_lcao/deepks_lcao.cpp + ../../../source_lcao/module_operator_lcao/operator_lcao.cpp ../../../source_hamilt/operator.cpp ) diff --git a/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp b/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp index 7c14ad1919..82a963c65d 100644 --- a/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp +++ b/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp @@ -1,12 +1,12 @@ #include "LCAO_deepks_test.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include #undef private -#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" -#include "source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h" +#include "source_lcao/hs_matrix_k.hpp" +#include "source_lcao/module_operator_lcao/deepks_lcao.h" namespace Test_Deepks { Grid_Driver GridD(PARAM.input.test_deconstructor, PARAM.input.test_grid); diff --git a/source/source_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp b/source/source_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp index 600d16eb22..7ec2fa89d6 100644 --- a/source/source_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp +++ b/source/source_lcao/module_deepks/test/LCAO_deepks_test_prep.cpp @@ -1,7 +1,7 @@ #include "LCAO_deepks_test.h" #include "source_base/global_variable.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_estate/read_pseudo.h" #include "source_hamilt/module_xc/exx_info.h" diff --git a/source/source_lcao/module_deepks/test/klist_1.cpp b/source/source_lcao/module_deepks/test/klist_1.cpp index 3300ea92d0..b4e9fdea81 100644 --- a/source/source_lcao/module_deepks/test/klist_1.cpp +++ b/source/source_lcao/module_deepks/test/klist_1.cpp @@ -1,6 +1,6 @@ #include "klist.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace Test_Deepks { K_Vectors::K_Vectors() diff --git a/source/source_lcao/module_deltaspin/cal_mw.cpp b/source/source_lcao/module_deltaspin/cal_mw.cpp index 55cbe72bd5..1bac98d552 100644 --- a/source/source_lcao/module_deltaspin/cal_mw.cpp +++ b/source/source_lcao/module_deltaspin/cal_mw.cpp @@ -7,11 +7,11 @@ #include "source_base/timer.h" #include "source_pw/module_pwdft/onsite_projector.h" #include "spin_constrain.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __LCAO #include "source_estate/elecstate_lcao.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" +#include "source_lcao/hamilt_lcao.h" +#include "source_lcao/module_operator_lcao/dspin_lcao.h" template <> void spinconstrain::SpinConstrain>::cal_mi_lcao(const int& step, bool print) diff --git a/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp index 68d60ebbd5..3a83289cb7 100644 --- a/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp +++ b/source/source_lcao/module_deltaspin/cal_mw_from_lambda.cpp @@ -1,7 +1,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_hsolver/diago_iter_assist.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "spin_constrain.h" #include "source_pw/module_pwdft/onsite_projector.h" #include "source_base/parallel_reduce.h" @@ -15,7 +15,7 @@ #include "source_estate/elecstate_lcao.h" #include "source_estate/elecstate_tools.h" #include "source_estate/module_dm/cal_dm_psi.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" +#include "source_lcao/module_operator_lcao/dspin_lcao.h" #endif template <> diff --git a/source/source_lcao/module_deltaspin/lambda_loop.cpp b/source/source_lcao/module_deltaspin/lambda_loop.cpp index cad7b64c7c..ac4fe88c9a 100644 --- a/source/source_lcao/module_deltaspin/lambda_loop.cpp +++ b/source/source_lcao/module_deltaspin/lambda_loop.cpp @@ -5,7 +5,7 @@ #include #include "basic_funcs.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // lambda = initial_lambda + delta_lambda/(spin2 - spin1) * (target_spin - spin1) /*inline void next_lambda(std::vector>& initial_lambda, diff --git a/source/source_lcao/module_deltaspin/spin_constrain.cpp b/source/source_lcao/module_deltaspin/spin_constrain.cpp index 3594e45c47..26cf70cea5 100644 --- a/source/source_lcao/module_deltaspin/spin_constrain.cpp +++ b/source/source_lcao/module_deltaspin/spin_constrain.cpp @@ -1,7 +1,7 @@ #include "spin_constrain.h" #include "source_base/formatter.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h" +#include "source_lcao/module_operator_lcao/dspin_lcao.h" #include diff --git a/source/source_lcao/module_dftu/dftu.cpp b/source/source_lcao/module_dftu/dftu.cpp index b22ebf15b3..75f3e857a0 100644 --- a/source/source_lcao/module_dftu/dftu.cpp +++ b/source/source_lcao/module_dftu/dftu.cpp @@ -1,6 +1,6 @@ #include "dftu.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/constants.h" #include "source_base/global_function.h" #include "source_base/inverse_matrix.h" diff --git a/source/source_lcao/module_dftu/dftu.h b/source/source_lcao/module_dftu/dftu.h index 1cba65b93d..b269acc665 100644 --- a/source/source_lcao/module_dftu/dftu.h +++ b/source/source_lcao/module_dftu/dftu.h @@ -10,7 +10,7 @@ #include "source_estate/elecstate.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include "source_estate/module_dm/density_matrix.h" -#include "source_lcao/hamilt_lcaodft/force_stress_arrays.h" // mohan add 2024-06-15 +#include "source_lcao/force_stress_arrays.h" // mohan add 2024-06-15 #endif #include diff --git a/source/source_lcao/module_dftu/dftu_folding.cpp b/source/source_lcao/module_dftu/dftu_folding.cpp index 553cf2de5d..26e70d0d55 100644 --- a/source/source_lcao/module_dftu/dftu_folding.cpp +++ b/source/source_lcao/module_dftu/dftu_folding.cpp @@ -1,10 +1,10 @@ #ifdef __LCAO #include "dftu.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" diff --git a/source/source_lcao/module_dftu/dftu_force.cpp b/source/source_lcao/module_dftu/dftu_force.cpp index ab2bb41fad..5f08b8b545 100644 --- a/source/source_lcao/module_dftu/dftu_force.cpp +++ b/source/source_lcao/module_dftu/dftu_force.cpp @@ -1,6 +1,6 @@ //========================================================== // Author:Xin Qu -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // DATE : 2019-12-10 //========================================================== #ifdef __LCAO diff --git a/source/source_lcao/module_dftu/dftu_hamilt.cpp b/source/source_lcao/module_dftu/dftu_hamilt.cpp index 6857fd7975..5096376e35 100644 --- a/source/source_lcao/module_dftu/dftu_hamilt.cpp +++ b/source/source_lcao/module_dftu/dftu_hamilt.cpp @@ -1,6 +1,6 @@ #include "dftu.h" #include "source_base/scalapack_connector.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/module_dftu/dftu_io.cpp b/source/source_lcao/module_dftu/dftu_io.cpp index dd578ec640..fc9d2a2d10 100644 --- a/source/source_lcao/module_dftu/dftu_io.cpp +++ b/source/source_lcao/module_dftu/dftu_io.cpp @@ -1,6 +1,6 @@ #include "dftu.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" namespace ModuleDFTU diff --git a/source/source_lcao/module_dftu/dftu_occup.cpp b/source/source_lcao/module_dftu/dftu_occup.cpp index 14f322aab0..aac3f745ad 100644 --- a/source/source_lcao/module_dftu/dftu_occup.cpp +++ b/source/source_lcao/module_dftu/dftu_occup.cpp @@ -1,9 +1,9 @@ #include "dftu.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" #ifdef __LCAO -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #endif #include "source_base/scalapack_connector.h" diff --git a/source/source_lcao/module_dftu/dftu_pw.cpp b/source/source_lcao/module_dftu/dftu_pw.cpp index 65b10a16f9..03968cabee 100644 --- a/source/source_lcao/module_dftu/dftu_pw.cpp +++ b/source/source_lcao/module_dftu/dftu_pw.cpp @@ -1,7 +1,7 @@ #include "dftu.h" #include "source_pw/module_pwdft/onsite_projector.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" diff --git a/source/source_lcao/module_dftu/dftu_tools.cpp b/source/source_lcao/module_dftu/dftu_tools.cpp index 8a304eafb0..dddb347e71 100644 --- a/source/source_lcao/module_dftu/dftu_tools.cpp +++ b/source/source_lcao/module_dftu/dftu_tools.cpp @@ -1,6 +1,6 @@ #include "dftu.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" namespace ModuleDFTU diff --git a/source/source_lcao/module_dftu/dftu_yukawa.cpp b/source/source_lcao/module_dftu/dftu_yukawa.cpp index 5992d6da85..73a9910052 100644 --- a/source/source_lcao/module_dftu/dftu_yukawa.cpp +++ b/source/source_lcao/module_dftu/dftu_yukawa.cpp @@ -1,7 +1,7 @@ //========================================================== // Author:Xin Qu #ifdef __LCAO -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // DATE : 2019-12-10 //========================================================== #include "source_base/constants.h" diff --git a/source/source_lcao/module_gint/gint_gpu_interface.cpp b/source/source_lcao/module_gint/gint_gpu_interface.cpp index 683f003f4d..f033722ecf 100644 --- a/source/source_lcao/module_gint/gint_gpu_interface.cpp +++ b/source/source_lcao/module_gint/gint_gpu_interface.cpp @@ -1,6 +1,6 @@ #include "gint.h" #include "gint_force_gpu.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "gint_rho_gpu.h" #include "gint_vl_gpu.h" #include "source_base/memory.h" diff --git a/source/source_lcao/module_gint/gint_k.h b/source/source_lcao/module_gint/gint_k.h index d4cbd024ce..ec2de50730 100644 --- a/source/source_lcao/module_gint/gint_k.h +++ b/source/source_lcao/module_gint/gint_k.h @@ -5,7 +5,7 @@ #include "grid_technique.h" #include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_estate/module_charge/charge.h" -#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/LCAO_HS_arrays.hpp" // add by jingan for map<> in 2021-12-2, will be deleted in the future #include "source_base/abfs-vector3_order.h" diff --git a/source/source_lcao/module_gint/gint_k_env.cpp b/source/source_lcao/module_gint/gint_k_env.cpp index 33c179cc4b..67ce701461 100644 --- a/source/source_lcao/module_gint/gint_k_env.cpp +++ b/source/source_lcao/module_gint/gint_k_env.cpp @@ -1,6 +1,6 @@ #include "gint_k.h" #include "grid_technique.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_read.h" diff --git a/source/source_lcao/module_gint/gint_k_pvdpr.cpp b/source/source_lcao/module_gint/gint_k_pvdpr.cpp index a9a6ec8c6f..b03f012a66 100644 --- a/source/source_lcao/module_gint/gint_k_pvdpr.cpp +++ b/source/source_lcao/module_gint/gint_k_pvdpr.cpp @@ -1,6 +1,6 @@ #include "gint_k.h" #include "grid_technique.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/memory.h" diff --git a/source/source_lcao/module_gint/gint_k_pvpr.cpp b/source/source_lcao/module_gint/gint_k_pvpr.cpp index b01dafbd4c..e59ed4443d 100644 --- a/source/source_lcao/module_gint/gint_k_pvpr.cpp +++ b/source/source_lcao/module_gint/gint_k_pvpr.cpp @@ -1,6 +1,6 @@ #include "gint_k.h" #include "grid_technique.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/libm/libm.h" diff --git a/source/source_lcao/module_gint/gint_k_sparse1.cpp b/source/source_lcao/module_gint/gint_k_sparse1.cpp index 7db1380dc6..ab0d8b60ef 100644 --- a/source/source_lcao/module_gint/gint_k_sparse1.cpp +++ b/source/source_lcao/module_gint/gint_k_sparse1.cpp @@ -1,6 +1,6 @@ #include "gint_k.h" #include "grid_technique.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/memory.h" diff --git a/source/source_lcao/module_gint/gint_old.cpp b/source/source_lcao/module_gint/gint_old.cpp index f5dfb884ed..caaf2f92c7 100644 --- a/source/source_lcao/module_gint/gint_old.cpp +++ b/source/source_lcao/module_gint/gint_old.cpp @@ -1,6 +1,6 @@ #include "gint.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #if ((defined __CUDA)) #include "gint_force_gpu.h" #include "gint_rho_gpu.h" diff --git a/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp b/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp index 9454a79edc..073a1821b0 100644 --- a/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp +++ b/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp @@ -1,6 +1,6 @@ #include "gint.h" #include "source_base/memory.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" void Gint::gint_kernel_rho(Gint_inout* inout) { diff --git a/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp b/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp index 3f6cf36767..4f65c1147a 100644 --- a/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp +++ b/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp @@ -1,6 +1,6 @@ #include "gint.h" #include "source_base/memory.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" void Gint::gint_kernel_vlocal(Gint_inout* inout) { diff --git a/source/source_lcao/module_gint/grid_bigcell.cpp b/source/source_lcao/module_gint/grid_bigcell.cpp index 1613c8407e..ec5b29970c 100644 --- a/source/source_lcao/module_gint/grid_bigcell.cpp +++ b/source/source_lcao/module_gint/grid_bigcell.cpp @@ -1,6 +1,6 @@ #include "grid_bigcell.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/memory.h" #include "source_base/timer.h" #include "source_basis/module_ao/ORB_read.h" diff --git a/source/source_lcao/module_gint/grid_meshball.cpp b/source/source_lcao/module_gint/grid_meshball.cpp index 5a1c395c9a..464ea8d962 100644 --- a/source/source_lcao/module_gint/grid_meshball.cpp +++ b/source/source_lcao/module_gint/grid_meshball.cpp @@ -1,6 +1,6 @@ #include "grid_meshball.h" #include "source_base/memory.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" Grid_MeshBall::Grid_MeshBall() { diff --git a/source/source_lcao/module_gint/grid_meshcell.cpp b/source/source_lcao/module_gint/grid_meshcell.cpp index 50be7ef2c2..77e933c55d 100644 --- a/source/source_lcao/module_gint/grid_meshcell.cpp +++ b/source/source_lcao/module_gint/grid_meshcell.cpp @@ -1,6 +1,6 @@ #include "grid_meshcell.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/memory.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/module_gint/grid_meshk.cpp b/source/source_lcao/module_gint/grid_meshk.cpp index 94bbd78dd8..e1451a31d8 100644 --- a/source/source_lcao/module_gint/grid_meshk.cpp +++ b/source/source_lcao/module_gint/grid_meshk.cpp @@ -1,6 +1,6 @@ #include "grid_meshk.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" Grid_MeshK::Grid_MeshK() { diff --git a/source/source_lcao/module_gint/grid_technique.cpp b/source/source_lcao/module_gint/grid_technique.cpp index 332cd7b2a6..9241c81d0a 100644 --- a/source/source_lcao/module_gint/grid_technique.cpp +++ b/source/source_lcao/module_gint/grid_technique.cpp @@ -1,9 +1,9 @@ #if ((defined __CUDA) /* || (defined __ROCM) */) #include -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #endif #include "grid_technique.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/memory.h" #include "source_base/parallel_reduce.h" #include "source_base/timer.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp index e9a9aa4823..86e3e72293 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp @@ -1,7 +1,7 @@ #include "gint_common.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MPI #include "source_base/blacs_connector.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_dvlocal.h b/source/source_lcao/module_gint/temp_gint/gint_dvlocal.h index fa741fe5ef..c14f14359a 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_dvlocal.h +++ b/source/source_lcao/module_gint/temp_gint/gint_dvlocal.h @@ -2,7 +2,7 @@ #include #include #include "source_lcao/module_hcontainer/hcontainer.h" -#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/LCAO_HS_arrays.hpp" #include "source_base/abfs-vector3_order.h" #include "gint.h" #include "gint_info.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_info.cpp b/source/source_lcao/module_gint/temp_gint/gint_info.cpp index b0738e28e4..c21f1879cf 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_info.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_info.cpp @@ -1,6 +1,6 @@ #include #include -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "gint_info.h" #include "gint_type.h" diff --git a/source/source_lcao/module_gint/temp_gint/gint_interface.cpp b/source/source_lcao/module_gint/temp_gint/gint_interface.cpp index a66b061ab3..93568d56e2 100644 --- a/source/source_lcao/module_gint/temp_gint/gint_interface.cpp +++ b/source/source_lcao/module_gint/temp_gint/gint_interface.cpp @@ -1,6 +1,6 @@ #include "gint_interface.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "gint_vl.h" #include "gint_vl_metagga.h" #include "gint_vl_nspin4.h" diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/CMakeLists.txt b/source/source_lcao/module_operator_lcao/CMakeLists.txt similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/CMakeLists.txt rename to source/source_lcao/module_operator_lcao/CMakeLists.txt diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp b/source/source_lcao/module_operator_lcao/deepks_lcao.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp rename to source/source_lcao/module_operator_lcao/deepks_lcao.cpp index 4cc2aeb510..5e75cc9b40 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/deepks_lcao.cpp @@ -5,7 +5,7 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_lcao/module_deepks/LCAO_deepks.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef _OPENMP #include #endif diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h b/source/source_lcao/module_operator_lcao/deepks_lcao.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h rename to source/source_lcao/module_operator_lcao/deepks_lcao.h diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu.hpp b/source/source_lcao/module_operator_lcao/dftu.hpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/dftu.hpp rename to source/source_lcao/module_operator_lcao/dftu.hpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_force_stress.hpp b/source/source_lcao/module_operator_lcao/dftu_force_stress.hpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_force_stress.hpp rename to source/source_lcao/module_operator_lcao/dftu_force_stress.hpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp b/source/source_lcao/module_operator_lcao/dftu_lcao.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp rename to source/source_lcao/module_operator_lcao/dftu_lcao.cpp index eeaa100c30..c35aa51bef 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/dftu_lcao.cpp @@ -3,9 +3,9 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef _OPENMP #include #endif diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h b/source/source_lcao/module_operator_lcao/dftu_lcao.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h rename to source/source_lcao/module_operator_lcao/dftu_lcao.h index d14b1774f8..4ef1890f76 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/dftu_lcao.h +++ b/source/source_lcao/module_operator_lcao/dftu_lcao.h @@ -6,7 +6,7 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" #include "source_estate/module_dm/density_matrix.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/module_hcontainer/hcontainer.h" diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_force_stress.hpp b/source/source_lcao/module_operator_lcao/dspin_force_stress.hpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_force_stress.hpp rename to source/source_lcao/module_operator_lcao/dspin_force_stress.hpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp b/source/source_lcao/module_operator_lcao/dspin_lcao.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp rename to source/source_lcao/module_operator_lcao/dspin_lcao.cpp index 1d1d07c036..9f55f70f4c 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/dspin_lcao.cpp @@ -5,7 +5,7 @@ #include "source_base/memory.h" #include "source_base/tool_title.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template hamilt::DeltaSpin>::DeltaSpin(HS_Matrix_K* hsk_in, diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h b/source/source_lcao/module_operator_lcao/dspin_lcao.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h rename to source/source_lcao/module_operator_lcao/dspin_lcao.h index 886b95a203..291d2b87d9 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/dspin_lcao.h +++ b/source/source_lcao/module_operator_lcao/dspin_lcao.h @@ -5,7 +5,7 @@ #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp b/source/source_lcao/module_operator_lcao/ekinetic_new.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp rename to source/source_lcao/module_operator_lcao/ekinetic_new.cpp index 4a1748a403..d276e7cd56 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.cpp +++ b/source/source_lcao/module_operator_lcao/ekinetic_new.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" // Constructor diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h b/source/source_lcao/module_operator_lcao/ekinetic_new.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h rename to source/source_lcao/module_operator_lcao/ekinetic_new.h index 48ff2ebc4b..7b8879b78c 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h +++ b/source/source_lcao/module_operator_lcao/ekinetic_new.h @@ -4,7 +4,7 @@ #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp b/source/source_lcao/module_operator_lcao/meta_lcao.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.cpp rename to source/source_lcao/module_operator_lcao/meta_lcao.cpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.h b/source/source_lcao/module_operator_lcao/meta_lcao.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/meta_lcao.h rename to source/source_lcao/module_operator_lcao/meta_lcao.h diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp b/source/source_lcao/module_operator_lcao/nonlocal_force_stress.hpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_force_stress.hpp rename to source/source_lcao/module_operator_lcao/nonlocal_force_stress.hpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp b/source/source_lcao/module_operator_lcao/nonlocal_new.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp rename to source/source_lcao/module_operator_lcao/nonlocal_new.cpp index 940a474053..c4161114db 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.cpp +++ b/source/source_lcao/module_operator_lcao/nonlocal_new.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #ifdef _OPENMP #include diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h b/source/source_lcao/module_operator_lcao/nonlocal_new.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h rename to source/source_lcao/module_operator_lcao/nonlocal_new.h index 831e64e627..9bc19aa348 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h +++ b/source/source_lcao/module_operator_lcao/nonlocal_new.h @@ -4,7 +4,7 @@ #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp b/source/source_lcao/module_operator_lcao/op_dftu_lcao.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.cpp rename to source/source_lcao/module_operator_lcao/op_dftu_lcao.cpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h b/source/source_lcao/module_operator_lcao/op_dftu_lcao.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/op_dftu_lcao.h rename to source/source_lcao/module_operator_lcao/op_dftu_lcao.h diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp b/source/source_lcao/module_operator_lcao/op_exx_lcao.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp rename to source/source_lcao/module_operator_lcao/op_exx_lcao.cpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h b/source/source_lcao/module_operator_lcao/op_exx_lcao.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h rename to source/source_lcao/module_operator_lcao/op_exx_lcao.h diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp b/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp rename to source/source_lcao/module_operator_lcao/op_exx_lcao.hpp index 780f677056..80f0c422a2 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp +++ b/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp @@ -3,7 +3,7 @@ #ifdef __EXX #include "op_exx_lcao.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_ri/RI_2D_Comm.h" #include "source_pw/module_pwdft/global.h" #include "source_hamilt/module_xc/xc_functional.h" diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp b/source/source_lcao/module_operator_lcao/operator_lcao.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp rename to source/source_lcao/module_operator_lcao/operator_lcao.cpp index 4d119dfad8..3827dbe8bd 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/operator_lcao.cpp @@ -5,7 +5,7 @@ #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_hsolver/hsolver_lcao.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __ELPA #include "source_hsolver/diago_elpa.h" diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h b/source/source_lcao/module_operator_lcao/operator_lcao.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h rename to source/source_lcao/module_operator_lcao/operator_lcao.h index c04e7b9de7..39150990f5 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h +++ b/source/source_lcao/module_operator_lcao/operator_lcao.h @@ -4,7 +4,7 @@ #include "source_hamilt/matrixblock.h" #include "source_hamilt/operator.h" #include "source_lcao/module_hcontainer/hcontainer.h" -#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_lcao/hs_matrix_k.hpp" namespace hamilt { diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp b/source/source_lcao/module_operator_lcao/overlap_new.cpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp rename to source/source_lcao/module_operator_lcao/overlap_new.cpp index abc6ce95fa..e13723c36e 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp +++ b/source/source_lcao/module_operator_lcao/overlap_new.cpp @@ -1,10 +1,10 @@ #include "overlap_new.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h b/source/source_lcao/module_operator_lcao/overlap_new.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h rename to source/source_lcao/module_operator_lcao/overlap_new.h index 65b5bd4671..a92da60834 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/overlap_new.h +++ b/source/source_lcao/module_operator_lcao/overlap_new.h @@ -4,7 +4,7 @@ #include "source_basis/module_nao/two_center_integrator.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp b/source/source_lcao/module_operator_lcao/td_ekinetic_lcao.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp rename to source/source_lcao/module_operator_lcao/td_ekinetic_lcao.cpp index 4247466226..824dcba37d 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/td_ekinetic_lcao.cpp @@ -1,14 +1,14 @@ #include "td_ekinetic_lcao.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" #include "source_base/libm/libm.h" #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_estate/module_pot/H_TDDFT_pw.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" -#include "source_lcao/hamilt_lcaodft/spar_hsr.h" +#include "source_lcao/center2_orb-orb11.h" +#include "source_lcao/spar_hsr.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h b/source/source_lcao/module_operator_lcao/td_ekinetic_lcao.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h rename to source/source_lcao/module_operator_lcao/td_ekinetic_lcao.h diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp b/source/source_lcao/module_operator_lcao/td_nonlocal_lcao.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp rename to source/source_lcao/module_operator_lcao/td_nonlocal_lcao.cpp index 124bd4d707..7a3d0b3d35 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/td_nonlocal_lcao.cpp @@ -1,10 +1,10 @@ #include "td_nonlocal_lcao.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_lcao/module_rt/snap_psibeta_half_tddft.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h b/source/source_lcao/module_operator_lcao/td_nonlocal_lcao.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h rename to source/source_lcao/module_operator_lcao/td_nonlocal_lcao.h index ac1880ebe8..319884bab3 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h +++ b/source/source_lcao/module_operator_lcao/td_nonlocal_lcao.h @@ -4,7 +4,7 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_cell/unitcell.h" #include "source_estate/module_pot/H_TDDFT_pw.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include "source_lcao/module_rt/td_velocity.h" diff --git a/source/source_lcao/module_operator_lcao/test/CMakeLists.txt b/source/source_lcao/module_operator_lcao/test/CMakeLists.txt new file mode 100644 index 0000000000..e2bf345fcd --- /dev/null +++ b/source/source_lcao/module_operator_lcao/test/CMakeLists.txt @@ -0,0 +1,71 @@ +if(ENABLE_LCAO) +remove_definitions(-DUSE_NEW_TWO_CENTER) + +AddTest( + TARGET operator_overlap_test + 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 + ../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/ORB_atomic_lm.cpp + tmp_mocks.cpp ../../../source_hamilt/operator.cpp +) + +AddTest( + TARGET operator_overlap_cd_test + 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 + ../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/ORB_atomic_lm.cpp + tmp_mocks.cpp ../../../source_hamilt/operator.cpp +) + +AddTest( + TARGET operator_ekinetic_test + 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 + ../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/ORB_atomic_lm.cpp + tmp_mocks.cpp ../../../source_hamilt/operator.cpp +) + +AddTest( + TARGET operator_nonlocal_test + 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 + ../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/ORB_atomic_lm.cpp + tmp_mocks.cpp ../../../source_hamilt/operator.cpp +) + +AddTest( + TARGET operator_T_NL_cd_test + 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 + ../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/ORB_atomic_lm.cpp + tmp_mocks.cpp ../../../source_hamilt/operator.cpp +) + +AddTest( + TARGET operator_dftu_test + 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 + ../../../source_basis/module_ao/parallel_orbitals.cpp + ../../../source_basis/module_ao/ORB_atomic_lm.cpp + tmp_mocks.cpp ../../../source_hamilt/operator.cpp +) + +install(FILES parallel_operator_tests.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +find_program(BASH bash) +add_test(NAME operators_para_test + COMMAND ${BASH} parallel_operator_tests.sh + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} +) + +endif() diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/parallel_operator_tests.sh b/source/source_lcao/module_operator_lcao/test/parallel_operator_tests.sh similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/test/parallel_operator_tests.sh rename to source/source_lcao/module_operator_lcao/test/parallel_operator_tests.sh diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_T_NL_cd.cpp b/source/source_lcao/module_operator_lcao/test/test_T_NL_cd.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_T_NL_cd.cpp rename to source/source_lcao/module_operator_lcao/test/test_T_NL_cd.cpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp b/source/source_lcao/module_operator_lcao/test/test_dftu.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp rename to source/source_lcao/module_operator_lcao/test/test_dftu.cpp index 6518f7e31a..12be312278 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp +++ b/source/source_lcao/module_operator_lcao/test/test_dftu.cpp @@ -3,7 +3,7 @@ // mock of DFTU #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "../dftu_lcao.h" #include "source_lcao/module_dftu/dftu.h" diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_ekineticnew.cpp b/source/source_lcao/module_operator_lcao/test/test_ekineticnew.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_ekineticnew.cpp rename to source/source_lcao/module_operator_lcao/test/test_ekineticnew.cpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_nonlocalnew.cpp b/source/source_lcao/module_operator_lcao/test/test_nonlocalnew.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_nonlocalnew.cpp rename to source/source_lcao/module_operator_lcao/test/test_nonlocalnew.cpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew.cpp b/source/source_lcao/module_operator_lcao/test/test_overlapnew.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew.cpp rename to source/source_lcao/module_operator_lcao/test/test_overlapnew.cpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew_cd.cpp b/source/source_lcao/module_operator_lcao/test/test_overlapnew_cd.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/test/test_overlapnew_cd.cpp rename to source/source_lcao/module_operator_lcao/test/test_overlapnew_cd.cpp diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp b/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp rename to source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp index 6a37ecbcff..4ea19a1fe8 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/test/tmp_mocks.cpp +++ b/source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp @@ -37,7 +37,7 @@ void UnitCell::set_iat2iwt(const int& npol_in) { } // mock of OperatorLCAO -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" /* template diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp b/source/source_lcao/module_operator_lcao/veff_lcao.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp rename to source/source_lcao/module_operator_lcao/veff_lcao.cpp index c2d7c0bc7a..576d9c3a5b 100644 --- a/source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp +++ b/source/source_lcao/module_operator_lcao/veff_lcao.cpp @@ -1,6 +1,6 @@ #include "veff_lcao.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/tool_title.h" #include "source_hamilt/module_xc/xc_functional.h" #include "source_cell/unitcell.h" diff --git a/source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h b/source/source_lcao/module_operator_lcao/veff_lcao.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h rename to source/source_lcao/module_operator_lcao/veff_lcao.h diff --git a/source/source_lcao/module_rdmft/rdmft.h b/source/source_lcao/module_rdmft/rdmft.h index 93521ad232..a8bf7ea97e 100644 --- a/source/source_lcao/module_rdmft/rdmft.h +++ b/source/source_lcao/module_rdmft/rdmft.h @@ -5,7 +5,7 @@ #ifndef RDMFT_H #define RDMFT_H -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" #include "source_psi/psi.h" #include "source_base/matrix.h" @@ -18,9 +18,9 @@ #include "source_basis/module_ao/ORB_read.h" #include "source_basis/module_nao/two_center_bundle.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_lcao/module_hcontainer/hcontainer.h" -#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" +#include "source_lcao/hs_matrix_k.hpp" #ifdef __EXX #include "source_lcao/module_ri/Exx_LRI.h" diff --git a/source/source_lcao/module_rdmft/rdmft_pot.cpp b/source/source_lcao/module_rdmft/rdmft_pot.cpp index 182af5cf2c..ba29d9ebc6 100644 --- a/source/source_lcao/module_rdmft/rdmft_pot.cpp +++ b/source/source_lcao/module_rdmft/rdmft_pot.cpp @@ -10,11 +10,11 @@ #ifdef __EXX #include "source_lcao/module_ri/RI_2D_Comm.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" +#include "source_lcao/module_operator_lcao/op_exx_lcao.h" #endif -#include "source_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h" +#include "source_lcao/module_operator_lcao/ekinetic_new.h" +#include "source_lcao/module_operator_lcao/nonlocal_new.h" +#include "source_lcao/module_operator_lcao/veff_lcao.h" namespace rdmft { diff --git a/source/source_lcao/module_rdmft/rdmft_tools.h b/source/source_lcao/module_rdmft/rdmft_tools.h index ba0eef8b93..e249082970 100644 --- a/source/source_lcao/module_rdmft/rdmft_tools.h +++ b/source/source_lcao/module_rdmft/rdmft_tools.h @@ -22,8 +22,8 @@ #include "source_estate/module_dm/density_matrix.h" #include "source_lcao/module_hcontainer/hcontainer.h" -#include "source_lcao/hamilt_lcaodft/hs_matrix_k.hpp" -#include "source_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "source_lcao/hs_matrix_k.hpp" +#include "source_lcao/module_operator_lcao/operator_lcao.h" #ifdef __EXX diff --git a/source/source_lcao/module_ri/Exx_LRI.hpp b/source/source_lcao/module_ri/Exx_LRI.hpp index 21062500a2..d72389929b 100644 --- a/source/source_lcao/module_ri/Exx_LRI.hpp +++ b/source/source_lcao/module_ri/Exx_LRI.hpp @@ -1,6 +1,6 @@ //======================= // AUTHOR : Peize Lin -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // DATE : 2022-08-17 //======================= diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.hpp b/source/source_lcao/module_ri/Exx_LRI_interface.hpp index bfbf87aa30..ff16edfac1 100644 --- a/source/source_lcao/module_ri/Exx_LRI_interface.hpp +++ b/source/source_lcao/module_ri/Exx_LRI_interface.hpp @@ -1,12 +1,12 @@ #ifndef EXX_LRI_INTERFACE_HPP #define EXX_LRI_INTERFACE_HPP -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "Exx_LRI_interface.h" #include "source_lcao/module_ri/exx_abfs-jle.h" #include "source_lcao/module_ri/exx_opt_orb.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "source_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" +#include "source_lcao/hamilt_lcao.h" +#include "source_lcao/module_operator_lcao/op_exx_lcao.h" #include "source_base/parallel_common.h" #include "source_base/formatter.h" diff --git a/source/source_lcao/module_ri/Matrix_Orbs11.h b/source/source_lcao/module_ri/Matrix_Orbs11.h index 87f8f96ffe..f8442419df 100644 --- a/source/source_lcao/module_ri/Matrix_Orbs11.h +++ b/source/source_lcao/module_ri/Matrix_Orbs11.h @@ -11,7 +11,7 @@ #include "source_base/vector3.h" #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb11.h" +#include "source_lcao/center2_orb-orb11.h" #include "source_cell/unitcell.h" #include #include diff --git a/source/source_lcao/module_ri/Matrix_Orbs21.h b/source/source_lcao/module_ri/Matrix_Orbs21.h index 1fe21f391e..42b3fb20ee 100644 --- a/source/source_lcao/module_ri/Matrix_Orbs21.h +++ b/source/source_lcao/module_ri/Matrix_Orbs21.h @@ -10,7 +10,7 @@ #include "source_base/vector3.h" #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb21.h" +#include "source_lcao/center2_orb-orb21.h" #include "source_cell/unitcell.h" #include #include diff --git a/source/source_lcao/module_ri/Matrix_Orbs22.h b/source/source_lcao/module_ri/Matrix_Orbs22.h index 24a0ba2270..64038dc5f7 100644 --- a/source/source_lcao/module_ri/Matrix_Orbs22.h +++ b/source/source_lcao/module_ri/Matrix_Orbs22.h @@ -10,7 +10,7 @@ #include "source_base/vector3.h" #include "source_basis/module_ao/ORB_gaunt_table.h" #include "source_basis/module_ao/ORB_read.h" -#include "source_lcao/hamilt_lcaodft/center2_orb-orb22.h" +#include "source_lcao/center2_orb-orb22.h" #include "source_cell/unitcell.h" #include diff --git a/source/source_lcao/module_ri/RI_2D_Comm.cpp b/source/source_lcao/module_ri/RI_2D_Comm.cpp index c40df5bc4a..fdb3d52a8d 100644 --- a/source/source_lcao/module_ri/RI_2D_Comm.cpp +++ b/source/source_lcao/module_ri/RI_2D_Comm.cpp @@ -1,6 +1,6 @@ //======================= // AUTHOR : Peize Lin -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // DATE : 2022-08-17 //======================= diff --git a/source/source_lcao/module_ri/RI_2D_Comm.hpp b/source/source_lcao/module_ri/RI_2D_Comm.hpp index 90a2b9d735..78eedf56c4 100644 --- a/source/source_lcao/module_ri/RI_2D_Comm.hpp +++ b/source/source_lcao/module_ri/RI_2D_Comm.hpp @@ -11,8 +11,8 @@ #include "source_pw/module_pwdft/global.h" #include "source_base/tool_title.h" #include "source_base/timer.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" -#include "module_parameter/parameter.h" +#include "source_lcao/LCAO_domain.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_lcao/module_ri/RPA_LRI.hpp b/source/source_lcao/module_ri/RPA_LRI.hpp index 88b9bd55c4..79e39ff8b7 100644 --- a/source/source_lcao/module_ri/RPA_LRI.hpp +++ b/source/source_lcao/module_ri/RPA_LRI.hpp @@ -12,7 +12,7 @@ #include "source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.h" #include "RPA_LRI.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template void RPA_LRI::init(const MPI_Comm& mpi_comm_in, const K_Vectors& kv_in, const std::vector& orb_cutoff) diff --git a/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp b/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp index a1eac0faca..bb50800b13 100644 --- a/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp +++ b/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp @@ -1,6 +1,6 @@ #include "conv_coulomb_pot_k.h" #include "../../source_base/constants.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "../../source_basis/module_ao/ORB_atomic_lm.h" #include "../../source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/module_ri/exx_abfs-construct_orbs.cpp b/source/source_lcao/module_ri/exx_abfs-construct_orbs.cpp index d0127808eb..ef661452a5 100644 --- a/source/source_lcao/module_ri/exx_abfs-construct_orbs.cpp +++ b/source/source_lcao/module_ri/exx_abfs-construct_orbs.cpp @@ -1,6 +1,6 @@ #include "exx_abfs-construct_orbs.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "ABFs_Construct-PCA.h" #include "source_base/gram_schmidt_orth-inl.h" #include "source_base/gram_schmidt_orth.h" diff --git a/source/source_lcao/module_ri/exx_abfs-io.cpp b/source/source_lcao/module_ri/exx_abfs-io.cpp index 8e5e8984e5..6e961f3e2f 100644 --- a/source/source_lcao/module_ri/exx_abfs-io.cpp +++ b/source/source_lcao/module_ri/exx_abfs-io.cpp @@ -1,6 +1,6 @@ #include #include -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "exx_abfs-io.h" #include "exx_abfs-jle.h" diff --git a/source/source_lcao/module_ri/exx_abfs-jle.cpp b/source/source_lcao/module_ri/exx_abfs-jle.cpp index 00a57f5f19..e9de7fabe2 100644 --- a/source/source_lcao/module_ri/exx_abfs-jle.cpp +++ b/source/source_lcao/module_ri/exx_abfs-jle.cpp @@ -1,6 +1,6 @@ #include "exx_abfs-jle.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "../../source_pw/module_pwdft/global.h" #include "../../source_basis/module_ao/ORB_read.h" #include "../../source_base/global_function.h" diff --git a/source/source_lcao/module_ri/exx_lip.hpp b/source/source_lcao/module_ri/exx_lip.hpp index 6afcbc6251..45721dfe0c 100644 --- a/source/source_lcao/module_ri/exx_lip.hpp +++ b/source/source_lcao/module_ri/exx_lip.hpp @@ -13,10 +13,10 @@ #include "source_base/vector3.h" #include "source_pw/module_pwdft/global.h" #include "source_cell/klist.h" -#include "source_lcao/hamilt_lcaodft/wavefunc_in_pw.h" +#include "source_lcao/wavefunc_in_pw.h" #include "source_base/lapack_connector.h" #include "source_base/parallel_global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_estate/elecstate.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/module_symmetry/symmetry.h" diff --git a/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.cpp b/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.cpp index 45d578f225..c484712043 100644 --- a/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.cpp +++ b/source/source_lcao/module_ri/module_exx_symmetry/irreducible_sector.cpp @@ -1,5 +1,5 @@ #include "source_lcao/module_ri/module_exx_symmetry/irreducible_sector.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace ModuleSymmetry { TC Irreducible_Sector::rotate_R(const Symmetry& symm, diff --git a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.cpp b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.cpp index 2c9bef561a..dd959dffcf 100644 --- a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.cpp +++ b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.cpp @@ -1,6 +1,6 @@ #include "symmetry_rotation.h" #include "source_base/constants.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include "source_base/parallel_reduce.h" #include "source_base/scalapack_connector.h" diff --git a/source/source_lcao/module_rt/evolve_elec.cpp b/source/source_lcao/module_rt/evolve_elec.cpp index 2d857d3784..833e6b4186 100644 --- a/source/source_lcao/module_rt/evolve_elec.cpp +++ b/source/source_lcao/module_rt/evolve_elec.cpp @@ -4,7 +4,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_estate/module_charge/symmetry_rho.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_lcao/module_dftu/dftu.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_lcao/module_rt/evolve_elec.h b/source/source_lcao/module_rt/evolve_elec.h index 0434f18255..6d71a9d692 100644 --- a/source/source_lcao/module_rt/evolve_elec.h +++ b/source/source_lcao/module_rt/evolve_elec.h @@ -10,7 +10,7 @@ #include "source_base/scalapack_connector.h" // Cpxgemr2d #include "source_esolver/esolver_ks_lcao.h" #include "source_esolver/esolver_ks_lcao_tddft.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_psi/psi.h" //----------------------------------------------------------- diff --git a/source/source_lcao/module_rt/evolve_psi.cpp b/source/source_lcao/module_rt/evolve_psi.cpp index 83e963464b..503d73ae73 100644 --- a/source/source_lcao/module_rt/evolve_psi.cpp +++ b/source/source_lcao/module_rt/evolve_psi.cpp @@ -7,9 +7,9 @@ #include "source_base/module_container/ATen/kernels/lapack.h" // cuSOLVER handle #include "source_base/scalapack_connector.h" #include "source_esolver/esolver_ks_lcao_tddft.h" // use gatherMatrix -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "norm_psi.h" #include "propagator.h" #include "upsi.h" diff --git a/source/source_lcao/module_rt/evolve_psi.h b/source/source_lcao/module_rt/evolve_psi.h index 6cecaf5b40..ed8cf9b538 100644 --- a/source/source_lcao/module_rt/evolve_psi.h +++ b/source/source_lcao/module_rt/evolve_psi.h @@ -9,7 +9,7 @@ #include "source_base/module_container/ATen/core/tensor.h" // ct::Tensor #include "source_base/module_container/ATen/core/tensor_map.h" // TensorMap #include "source_basis/module_ao/parallel_orbitals.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" namespace module_rt { diff --git a/source/source_lcao/module_rt/propagator.cpp b/source/source_lcao/module_rt/propagator.cpp index 0afa4f1de9..5f2a79e297 100644 --- a/source/source_lcao/module_rt/propagator.cpp +++ b/source/source_lcao/module_rt/propagator.cpp @@ -6,7 +6,7 @@ #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) #include "source_base/module_device/memory_op.h" // memory operations #include "source_base/scalapack_connector.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_lcao/module_rt/propagator_cn2.cpp b/source/source_lcao/module_rt/propagator_cn2.cpp index abe919ffff..af5fe15757 100644 --- a/source/source_lcao/module_rt/propagator_cn2.cpp +++ b/source/source_lcao/module_rt/propagator_cn2.cpp @@ -4,7 +4,7 @@ #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) #include "source_base/module_device/memory_op.h" // memory operations #include "source_base/scalapack_connector.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "propagator.h" #include diff --git a/source/source_lcao/module_rt/propagator_etrs.cpp b/source/source_lcao/module_rt/propagator_etrs.cpp index 81593ddb1a..d4a464c78e 100644 --- a/source/source_lcao/module_rt/propagator_etrs.cpp +++ b/source/source_lcao/module_rt/propagator_etrs.cpp @@ -4,7 +4,7 @@ #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) #include "source_base/module_device/memory_op.h" // memory operations #include "source_base/scalapack_connector.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "propagator.h" #include diff --git a/source/source_lcao/module_rt/propagator_taylor.cpp b/source/source_lcao/module_rt/propagator_taylor.cpp index 4b2816b7b4..f4aa8cd32b 100644 --- a/source/source_lcao/module_rt/propagator_taylor.cpp +++ b/source/source_lcao/module_rt/propagator_taylor.cpp @@ -4,7 +4,7 @@ #include "source_base/module_container/ATen/kernels/memory.h" // memory operations (Tensor) #include "source_base/module_device/memory_op.h" // memory operations #include "source_base/scalapack_connector.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "propagator.h" #include diff --git a/source/source_lcao/module_rt/td_velocity.cpp b/source/source_lcao/module_rt/td_velocity.cpp index ab5a595866..642536c9cd 100644 --- a/source/source_lcao/module_rt/td_velocity.cpp +++ b/source/source_lcao/module_rt/td_velocity.cpp @@ -1,7 +1,7 @@ #include "td_velocity.h" #include "source_estate/module_pot/H_TDDFT_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" bool TD_Velocity::tddft_velocity = false; bool TD_Velocity::out_mat_R = false; diff --git a/source/source_lcao/module_rt/test/propagator_test1.cpp b/source/source_lcao/module_rt/test/propagator_test1.cpp index b6f631fc0b..a652566b03 100644 --- a/source/source_lcao/module_rt/test/propagator_test1.cpp +++ b/source/source_lcao/module_rt/test/propagator_test1.cpp @@ -3,7 +3,7 @@ #define protected public #include "source_basis/module_ao/parallel_orbitals.h" #include "source_lcao/module_rt/propagator.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "tddft_test.h" #include diff --git a/source/source_lcao/module_rt/test/propagator_test2.cpp b/source/source_lcao/module_rt/test/propagator_test2.cpp index cc89a84f32..2cad6edcdc 100644 --- a/source/source_lcao/module_rt/test/propagator_test2.cpp +++ b/source/source_lcao/module_rt/test/propagator_test2.cpp @@ -3,7 +3,7 @@ #define protected public #include "source_basis/module_ao/parallel_orbitals.h" #include "source_lcao/module_rt/propagator.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "tddft_test.h" #include diff --git a/source/source_lcao/module_rt/test/propagator_test3.cpp b/source/source_lcao/module_rt/test/propagator_test3.cpp index 0e83e588bf..58c742b328 100644 --- a/source/source_lcao/module_rt/test/propagator_test3.cpp +++ b/source/source_lcao/module_rt/test/propagator_test3.cpp @@ -3,7 +3,7 @@ #define protected public #include "source_basis/module_ao/parallel_orbitals.h" #include "source_lcao/module_rt/propagator.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "tddft_test.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/pulay_force_stress.h b/source/source_lcao/pulay_force_stress.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/pulay_force_stress.h rename to source/source_lcao/pulay_force_stress.h index 0b475c5843..f89444ec1e 100644 --- a/source/source_lcao/hamilt_lcaodft/pulay_force_stress.h +++ b/source/source_lcao/pulay_force_stress.h @@ -5,7 +5,7 @@ #include "source_lcao/module_gint/gint_k.h" #include "source_estate/module_pot/potential_new.h" #include "source_cell/unitcell.h" -#include "source_lcao/hamilt_lcaodft/stress_tools.h" +#include "source_lcao/stress_tools.h" #ifndef TGINT_H #define TGINT_H template diff --git a/source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2.cpp b/source/source_lcao/pulay_force_stress_center2.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2.cpp rename to source/source_lcao/pulay_force_stress_center2.cpp diff --git a/source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp b/source/source_lcao/pulay_force_stress_center2_template.hpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp rename to source/source_lcao/pulay_force_stress_center2_template.hpp index 1aec69f99e..a035b5aae1 100644 --- a/source/source_lcao/hamilt_lcaodft/pulay_force_stress_center2_template.hpp +++ b/source/source_lcao/pulay_force_stress_center2_template.hpp @@ -1,7 +1,7 @@ #pragma once #include "pulay_force_stress.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" namespace PulayForceStress { // common kernel diff --git a/source/source_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp b/source/source_lcao/pulay_force_stress_gint.hpp similarity index 96% rename from source/source_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp rename to source/source_lcao/pulay_force_stress_gint.hpp index fe2a575e02..f310b31fad 100644 --- a/source/source_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp +++ b/source/source_lcao/pulay_force_stress_gint.hpp @@ -1,8 +1,8 @@ #pragma once #include "pulay_force_stress.h" -#include "source_lcao/hamilt_lcaodft/stress_tools.h" +#include "source_lcao/stress_tools.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_gint/temp_gint/gint_interface.h" namespace PulayForceStress { diff --git a/source/source_lcao/hamilt_lcaodft/record_adj.cpp b/source/source_lcao/record_adj.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/record_adj.cpp rename to source/source_lcao/record_adj.cpp index 9871b29db2..7e2b9c7bbe 100644 --- a/source/source_lcao/hamilt_lcaodft/record_adj.cpp +++ b/source/source_lcao/record_adj.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" Record_adj::Record_adj() { } diff --git a/source/source_lcao/hamilt_lcaodft/record_adj.h b/source/source_lcao/record_adj.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/record_adj.h rename to source/source_lcao/record_adj.h diff --git a/source/source_lcao/hamilt_lcaodft/spar_dh.cpp b/source/source_lcao/spar_dh.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/spar_dh.cpp rename to source/source_lcao/spar_dh.cpp index 143bfeb5de..21748e830e 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_dh.cpp +++ b/source/source_lcao/spar_dh.cpp @@ -1,7 +1,7 @@ #include "spar_dh.h" -#include "module_parameter/parameter.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_io/module_parameter/parameter.h" +#include "source_lcao/LCAO_domain.h" #include "source_lcao/module_gint/temp_gint/gint_interface.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/spar_dh.h b/source/source_lcao/spar_dh.h similarity index 91% rename from source/source_lcao/hamilt_lcaodft/spar_dh.h rename to source/source_lcao/spar_dh.h index 9a8853c22c..c972524466 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_dh.h +++ b/source/source_lcao/spar_dh.h @@ -3,9 +3,9 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" -#include "source_lcao/hamilt_lcaodft/force_stress_arrays.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/LCAO_HS_arrays.hpp" +#include "source_lcao/force_stress_arrays.h" +#include "source_lcao/hamilt_lcao.h" #include "source_pw/module_pwdft/global.h" #include diff --git a/source/source_lcao/hamilt_lcaodft/spar_exx.cpp b/source/source_lcao/spar_exx.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/spar_exx.cpp rename to source/source_lcao/spar_exx.cpp diff --git a/source/source_lcao/hamilt_lcaodft/spar_exx.h b/source/source_lcao/spar_exx.h similarity index 85% rename from source/source_lcao/hamilt_lcaodft/spar_exx.h rename to source/source_lcao/spar_exx.h index 522f2e77e6..c12c4a14ce 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_exx.h +++ b/source/source_lcao/spar_exx.h @@ -9,7 +9,7 @@ #include #include -#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" +#include "source_lcao/LCAO_HS_arrays.hpp" #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/unitcell.h" namespace sparse_format @@ -25,6 +25,6 @@ void cal_HR_exx(const UnitCell& ucell, const std::vector>, RI::Tensor>>>& Hexxs); } -#include "source_lcao/hamilt_lcaodft/LCAO_hamilt.hpp" +#include "source_lcao/LCAO_hamilt.hpp" #endif #endif diff --git a/source/source_lcao/hamilt_lcaodft/spar_hsr.cpp b/source/source_lcao/spar_hsr.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/spar_hsr.cpp rename to source/source_lcao/spar_hsr.cpp index 9b01ee15ae..fe092173bd 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_hsr.cpp +++ b/source/source_lcao/spar_hsr.cpp @@ -2,7 +2,7 @@ #include "source_lcao/module_hcontainer/hcontainer.h" #include "source_lcao/module_rt/td_velocity.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "spar_dh.h" #include "spar_exx.h" #include "spar_u.h" diff --git a/source/source_lcao/hamilt_lcaodft/spar_hsr.h b/source/source_lcao/spar_hsr.h similarity index 98% rename from source/source_lcao/hamilt_lcaodft/spar_hsr.h rename to source/source_lcao/spar_hsr.h index deb582003b..b3e809ceb2 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_hsr.h +++ b/source/source_lcao/spar_hsr.h @@ -1,7 +1,7 @@ #ifndef SPARSE_FORMAT_HSR_H #define SPARSE_FORMAT_HSR_H -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" namespace sparse_format { diff --git a/source/source_lcao/hamilt_lcaodft/spar_st.cpp b/source/source_lcao/spar_st.cpp similarity index 98% rename from source/source_lcao/hamilt_lcaodft/spar_st.cpp rename to source/source_lcao/spar_st.cpp index 3cf27063e9..61f19b257b 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_st.cpp +++ b/source/source_lcao/spar_st.cpp @@ -1,8 +1,8 @@ #include "spar_st.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "force_stress_arrays.h" -#include "source_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "source_lcao/LCAO_domain.h" #include "source_pw/module_pwdft/global.h" // only for INPUT #include "spar_dh.h" #include "spar_hsr.h" diff --git a/source/source_lcao/hamilt_lcaodft/spar_st.h b/source/source_lcao/spar_st.h similarity index 92% rename from source/source_lcao/hamilt_lcaodft/spar_st.h rename to source/source_lcao/spar_st.h index af26719dbd..1b732d4316 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_st.h +++ b/source/source_lcao/spar_st.h @@ -1,8 +1,8 @@ #ifndef SPARSE_FORMAT_ST_H #define SPARSE_FORMAT_ST_H -#include "source_lcao/hamilt_lcaodft/LCAO_HS_arrays.hpp" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/LCAO_HS_arrays.hpp" +#include "source_lcao/hamilt_lcao.h" namespace sparse_format { //! calculate overlap matrix with lattice vector R diff --git a/source/source_lcao/hamilt_lcaodft/spar_u.cpp b/source/source_lcao/spar_u.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/spar_u.cpp rename to source/source_lcao/spar_u.cpp index 6ece8a4668..af5f4982ac 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_u.cpp +++ b/source/source_lcao/spar_u.cpp @@ -1,6 +1,6 @@ #include "spar_u.h" #include "source_base/parallel_reduce.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" #include "source_base/timer.h" #include "source_lcao/module_dftu/dftu.h" diff --git a/source/source_lcao/hamilt_lcaodft/spar_u.h b/source/source_lcao/spar_u.h similarity index 95% rename from source/source_lcao/hamilt_lcaodft/spar_u.h rename to source/source_lcao/spar_u.h index a0021f871d..ced9781d79 100644 --- a/source/source_lcao/hamilt_lcaodft/spar_u.h +++ b/source/source_lcao/spar_u.h @@ -4,7 +4,7 @@ #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_pw/module_pwdft/global.h" -#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h" +#include "source_lcao/hamilt_lcao.h" namespace sparse_format diff --git a/source/source_lcao/hamilt_lcaodft/stress_tools.cpp b/source/source_lcao/stress_tools.cpp similarity index 100% rename from source/source_lcao/hamilt_lcaodft/stress_tools.cpp rename to source/source_lcao/stress_tools.cpp diff --git a/source/source_lcao/hamilt_lcaodft/stress_tools.h b/source/source_lcao/stress_tools.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/stress_tools.h rename to source/source_lcao/stress_tools.h diff --git a/source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp b/source/source_lcao/wavefunc_in_pw.cpp similarity index 99% rename from source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp rename to source/source_lcao/wavefunc_in_pw.cpp index 468521ac50..064a93c0d0 100644 --- a/source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp +++ b/source/source_lcao/wavefunc_in_pw.cpp @@ -1,6 +1,6 @@ #include "wavefunc_in_pw.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include // Peize Lin fix bug about strcmp 2016-08-02 #include "source_base/math_integral.h" #include "source_base/math_sphbes.h" diff --git a/source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.h b/source/source_lcao/wavefunc_in_pw.h similarity index 100% rename from source/source_lcao/hamilt_lcaodft/wavefunc_in_pw.h rename to source/source_lcao/wavefunc_in_pw.h diff --git a/source/source_main/driver.cpp b/source/source_main/driver.cpp index eac33c625f..024983123e 100644 --- a/source/source_main/driver.cpp +++ b/source/source_main/driver.cpp @@ -11,7 +11,7 @@ #include "source_io/print_info.h" #include "source_io/read_input.h" #include "source_io/winput.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_main/version.h" Driver::Driver() { diff --git a/source/source_main/driver_run.cpp b/source/source_main/driver_run.cpp index cd0179a436..1666498bb3 100644 --- a/source/source_main/driver_run.cpp +++ b/source/source_main/driver_run.cpp @@ -2,7 +2,7 @@ #include "source_cell/check_atomic_stru.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_io/para_json.h" #include "source_io/print_info.h" #include "source_io/winput.h" diff --git a/source/source_main/main.cpp b/source/source_main/main.cpp index 89c38e7e7a..3f55e6e7b5 100644 --- a/source/source_main/main.cpp +++ b/source/source_main/main.cpp @@ -7,7 +7,7 @@ #include "fftw3.h" #include "source_base/parallel_global.h" #include "source_io/parse_args.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef _OPENMP #include #endif diff --git a/source/source_md/md_base.h b/source/source_md/md_base.h index 540154c7b9..c235df3d17 100644 --- a/source/source_md/md_base.h +++ b/source/source_md/md_base.h @@ -2,7 +2,7 @@ #define MD_BASE_H #include "source_esolver/esolver.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" /** * @brief base class of md diff --git a/source/source_md/run_md.cpp b/source/source_md/run_md.cpp index c0af04d8ef..a24eeb3ae4 100644 --- a/source/source_md/run_md.cpp +++ b/source/source_md/run_md.cpp @@ -1,6 +1,6 @@ #include "run_md.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "fire.h" #include "langevin.h" #include "md_func.h" diff --git a/source/source_md/run_md.h b/source/source_md/run_md.h index 764363c5c7..4de44d5288 100644 --- a/source/source_md/run_md.h +++ b/source/source_md/run_md.h @@ -2,7 +2,7 @@ #define RUN_MD_H #include "source_esolver/esolver.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" /** * @brief the md loop line diff --git a/source/source_md/test/fire_test.cpp b/source/source_md/test/fire_test.cpp index e0d488c942..345f0619e4 100644 --- a/source/source_md/test/fire_test.cpp +++ b/source/source_md/test/fire_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #define private public #define protected public diff --git a/source/source_md/test/langevin_test.cpp b/source/source_md/test/langevin_test.cpp index aee7af90b6..9f8f4b78a4 100644 --- a/source/source_md/test/langevin_test.cpp +++ b/source/source_md/test/langevin_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #define private public #define protected public diff --git a/source/source_md/test/lj_pot_test.cpp b/source/source_md/test/lj_pot_test.cpp index ef46cbb79a..64c0b52fe6 100644 --- a/source/source_md/test/lj_pot_test.cpp +++ b/source/source_md/test/lj_pot_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_esolver/esolver_lj.h" #include "source_md/md_func.h" #include "setcell.h" diff --git a/source/source_md/test/md_func_test.cpp b/source/source_md/test/md_func_test.cpp index 110c9c6d86..4ec77c61f9 100644 --- a/source/source_md/test/md_func_test.cpp +++ b/source/source_md/test/md_func_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #define private public #define protected public diff --git a/source/source_md/test/msst_test.cpp b/source/source_md/test/msst_test.cpp index 7ccfe05091..ccb580538f 100644 --- a/source/source_md/test/msst_test.cpp +++ b/source/source_md/test/msst_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #define private public #define protected public diff --git a/source/source_md/test/nhchain_test.cpp b/source/source_md/test/nhchain_test.cpp index 34ee284d7c..dac231ddae 100644 --- a/source/source_md/test/nhchain_test.cpp +++ b/source/source_md/test/nhchain_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #define private public #define protected public diff --git a/source/source_md/test/setcell.h b/source/source_md/test/setcell.h index 338471be06..4c633e53b9 100644 --- a/source/source_md/test/setcell.h +++ b/source/source_md/test/setcell.h @@ -7,7 +7,7 @@ #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" +#include "source_io/module_parameter/parameter.h" Magnetism::Magnetism() { diff --git a/source/source_md/test/verlet_test.cpp b/source/source_md/test/verlet_test.cpp index c9587bdb4f..3f070569ce 100644 --- a/source/source_md/test/verlet_test.cpp +++ b/source/source_md/test/verlet_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #define private public #define protected public diff --git a/source/source_psi/psi.cpp b/source/source_psi/psi.cpp index bf25e4593a..9a2f9f1d79 100644 --- a/source/source_psi/psi.cpp +++ b/source/source_psi/psi.cpp @@ -3,7 +3,7 @@ #include "source_base/global_variable.h" #include "source_base/module_device/device.h" #include "source_base/tool_quit.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_psi/psi_init.cpp b/source/source_psi/psi_init.cpp index 980a30c631..cf45ac2f2d 100644 --- a/source/source_psi/psi_init.cpp +++ b/source/source_psi/psi_init.cpp @@ -6,7 +6,7 @@ #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_hsolver/diago_iter_assist.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_psi/psi_initializer_atomic.h" #include "source_psi/psi_initializer_atomic_random.h" #include "source_psi/psi_initializer_file.h" diff --git a/source/source_psi/psi_initializer.cpp b/source/source_psi/psi_initializer.cpp index bdc0239851..2f1fd46f99 100644 --- a/source/source_psi/psi_initializer.cpp +++ b/source/source_psi/psi_initializer.cpp @@ -6,7 +6,7 @@ #include "source_base/tool_quit.h" // three global variables definition #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MPI #include "source_base/parallel_reduce.h" diff --git a/source/source_psi/psi_initializer_atomic.cpp b/source/source_psi/psi_initializer_atomic.cpp index c0776aa9a6..3ab972ac4e 100644 --- a/source/source_psi/psi_initializer_atomic.cpp +++ b/source/source_psi/psi_initializer_atomic.cpp @@ -10,7 +10,7 @@ #include "source_base/timer.h" // global variables definition #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // io support #include "source_io/write_pao.h" diff --git a/source/source_psi/psi_initializer_atomic_random.cpp b/source/source_psi/psi_initializer_atomic_random.cpp index 7e0652c25c..f9d8f5c0a4 100644 --- a/source/source_psi/psi_initializer_atomic_random.cpp +++ b/source/source_psi/psi_initializer_atomic_random.cpp @@ -1,6 +1,6 @@ #include "psi_initializer_atomic_random.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template void psi_initializer_atomic_random::initialize(const Structure_Factor* sf, //< structure factor diff --git a/source/source_psi/psi_initializer_file.cpp b/source/source_psi/psi_initializer_file.cpp index 84b813ff41..4a6d3f871e 100644 --- a/source/source_psi/psi_initializer_file.cpp +++ b/source/source_psi/psi_initializer_file.cpp @@ -4,7 +4,7 @@ #include "source_cell/klist.h" #include "source_io/read_wfc_pw.h" #include "source_io/filename.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template void psi_initializer_file::initialize(const Structure_Factor* sf, diff --git a/source/source_psi/psi_initializer_nao.cpp b/source/source_psi/psi_initializer_nao.cpp index ffc1b57b1b..ff4f5667d4 100644 --- a/source/source_psi/psi_initializer_nao.cpp +++ b/source/source_psi/psi_initializer_nao.cpp @@ -17,9 +17,9 @@ #include "source_base/parallel_reduce.h" #endif #include "source_io/orb_io.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" // GlobalV::NQX and GlobalV::DQ are here -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_psi/psi_initializer_nao_random.cpp b/source/source_psi/psi_initializer_nao_random.cpp index ab23c4a163..024a94ea58 100644 --- a/source/source_psi/psi_initializer_nao_random.cpp +++ b/source/source_psi/psi_initializer_nao_random.cpp @@ -1,6 +1,6 @@ #include "psi_initializer_nao_random.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template void psi_initializer_nao_random::initialize(const Structure_Factor* sf, diff --git a/source/source_psi/psi_initializer_random.cpp b/source/source_psi/psi_initializer_random.cpp index 6ba0c43733..80f9a371c4 100644 --- a/source/source_psi/psi_initializer_random.cpp +++ b/source/source_psi/psi_initializer_random.cpp @@ -5,7 +5,7 @@ #include "source_base/parallel_global.h" #include "source_base/timer.h" #include "source_cell/parallel_kpoints.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template void psi_initializer_random::initialize(const Structure_Factor* sf, diff --git a/source/source_psi/test/psi_initializer_unit_test.cpp b/source/source_psi/test/psi_initializer_unit_test.cpp index 586ed60a33..44d3a6eb9c 100644 --- a/source/source_psi/test/psi_initializer_unit_test.cpp +++ b/source/source_psi/test/psi_initializer_unit_test.cpp @@ -1,6 +1,6 @@ #include #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "../psi_initializer.h" #include "../psi_initializer_atomic.h" diff --git a/source/source_pw/module_ofdft/kedf_lkt.cpp b/source/source_pw/module_ofdft/kedf_lkt.cpp index ed3da4ad22..77520a301e 100644 --- a/source/source_pw/module_ofdft/kedf_lkt.cpp +++ b/source/source_pw/module_ofdft/kedf_lkt.cpp @@ -1,6 +1,6 @@ #include "./kedf_lkt.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_ofdft/kedf_manager.h b/source/source_pw/module_ofdft/kedf_manager.h index fc1536b83c..8ce607cdd2 100644 --- a/source/source_pw/module_ofdft/kedf_manager.h +++ b/source/source_pw/module_ofdft/kedf_manager.h @@ -1,7 +1,7 @@ #ifndef KEDF_MANAGER_H #define KEDF_MANAGER_H -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_basis/module_pw/pw_basis.h" #include "source_estate/elecstate.h" #include "kedf_lkt.h" diff --git a/source/source_pw/module_ofdft/kedf_tf.cpp b/source/source_pw/module_ofdft/kedf_tf.cpp index 3c56ac7b4b..5046abf8a1 100644 --- a/source/source_pw/module_ofdft/kedf_tf.cpp +++ b/source/source_pw/module_ofdft/kedf_tf.cpp @@ -1,6 +1,6 @@ #include "./kedf_tf.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_ofdft/kedf_vw.cpp b/source/source_pw/module_ofdft/kedf_vw.cpp index 605d38fad2..38d54b1b2a 100644 --- a/source/source_pw/module_ofdft/kedf_vw.cpp +++ b/source/source_pw/module_ofdft/kedf_vw.cpp @@ -1,6 +1,6 @@ #include "./kedf_vw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_ofdft/kedf_wt.cpp b/source/source_pw/module_ofdft/kedf_wt.cpp index 8c9cecaeb9..460c515d3d 100644 --- a/source/source_pw/module_ofdft/kedf_wt.cpp +++ b/source/source_pw/module_ofdft/kedf_wt.cpp @@ -1,6 +1,6 @@ #include "./kedf_wt.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include "source_base/global_variable.h" diff --git a/source/source_pw/module_ofdft/kedf_xwm.cpp b/source/source_pw/module_ofdft/kedf_xwm.cpp index 55ccfc92eb..31d6c990ec 100644 --- a/source/source_pw/module_ofdft/kedf_xwm.cpp +++ b/source/source_pw/module_ofdft/kedf_xwm.cpp @@ -1,6 +1,6 @@ #include "./kedf_xwm.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/tool_quit.h" diff --git a/source/source_pw/module_pwdft/VL_in_pw.cpp b/source/source_pw/module_pwdft/VL_in_pw.cpp index b567f26433..87e14dcced 100644 --- a/source/source_pw/module_pwdft/VL_in_pw.cpp +++ b/source/source_pw/module_pwdft/VL_in_pw.cpp @@ -1,5 +1,5 @@ #include "VL_in_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/libm/libm.h" #include "source_base/math_integral.h" #include "source_base/timer.h" diff --git a/source/source_pw/module_pwdft/VNL_grad_pw.cpp b/source/source_pw/module_pwdft/VNL_grad_pw.cpp index 04ccf8fe7c..34009da082 100644 --- a/source/source_pw/module_pwdft/VNL_grad_pw.cpp +++ b/source/source_pw/module_pwdft/VNL_grad_pw.cpp @@ -1,6 +1,6 @@ #include "VNL_in_pw.h" #include "source_base/math_sphbes.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/math_ylmreal.h" #include "source_base/math_integral.h" diff --git a/source/source_pw/module_pwdft/VNL_in_pw.cpp b/source/source_pw/module_pwdft/VNL_in_pw.cpp index e589b556bb..7aaf2dce45 100644 --- a/source/source_pw/module_pwdft/VNL_in_pw.cpp +++ b/source/source_pw/module_pwdft/VNL_in_pw.cpp @@ -1,6 +1,6 @@ #include "VNL_in_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/clebsch_gordan_coeff.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_pw/module_pwdft/elecond.cpp b/source/source_pw/module_pwdft/elecond.cpp index 2daf7d5603..068ca01067 100644 --- a/source/source_pw/module_pwdft/elecond.cpp +++ b/source/source_pw/module_pwdft/elecond.cpp @@ -6,7 +6,7 @@ #include "source_base/parallel_device.h" #include "source_estate/occupy.h" #include "source_io/binstream.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_pw/module_pwdft/forces.cpp b/source/source_pw/module_pwdft/forces.cpp index 48b7dadcbb..0fb9d63325 100644 --- a/source/source_pw/module_pwdft/forces.cpp +++ b/source/source_pw/module_pwdft/forces.cpp @@ -1,6 +1,6 @@ #include "forces.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" #include "source_io/output_log.h" // new diff --git a/source/source_pw/module_pwdft/forces_cc.cpp b/source/source_pw/module_pwdft/forces_cc.cpp index 02ff282c87..65156e8501 100644 --- a/source/source_pw/module_pwdft/forces_cc.cpp +++ b/source/source_pw/module_pwdft/forces_cc.cpp @@ -1,6 +1,6 @@ #include "forces.h" #include "stress_func.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_io/output_log.h" // new #include "source_base/complexmatrix.h" diff --git a/source/source_pw/module_pwdft/forces_onsite.cpp b/source/source_pw/module_pwdft/forces_onsite.cpp index 6bd3c00cbf..e0650ccc36 100644 --- a/source/source_pw/module_pwdft/forces_onsite.cpp +++ b/source/source_pw/module_pwdft/forces_onsite.cpp @@ -3,7 +3,7 @@ #include "source_base/tool_title.h" #include "source_pw/module_pwdft/onsite_projector.h" #include "source_pw/module_pwdft/kernels/force_op.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/module_deltaspin/spin_constrain.h" diff --git a/source/source_pw/module_pwdft/forces_us.cpp b/source/source_pw/module_pwdft/forces_us.cpp index 2d7487eaae..dd2fbc5f8d 100644 --- a/source/source_pw/module_pwdft/forces_us.cpp +++ b/source/source_pw/module_pwdft/forces_us.cpp @@ -1,6 +1,6 @@ #include "forces.h" #include "source_base/libm/libm.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/math_ylmreal.h" #include "source_base/timer.h" #include "source_estate/elecstate_pw.h" diff --git a/source/source_pw/module_pwdft/fs_nonlocal_tools.cpp b/source/source_pw/module_pwdft/fs_nonlocal_tools.cpp index 6915b471f3..934d3c476d 100644 --- a/source/source_pw/module_pwdft/fs_nonlocal_tools.cpp +++ b/source/source_pw/module_pwdft/fs_nonlocal_tools.cpp @@ -7,7 +7,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" #include "source_pw/module_pwdft/kernels/force_op.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "nonlocal_maths.hpp" #include "source_base/parallel_comm.h" // different MPI worlds (POOL_WORLD) diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp index 93a433dfd8..eedd0e43bf 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.cpp +++ b/source/source_pw/module_pwdft/hamilt_pw.cpp @@ -1,6 +1,6 @@ #include "hamilt_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/blas_connector.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_pw/module_pwdft/kernels/force_op.h b/source/source_pw/module_pwdft/kernels/force_op.h index b4a7beae74..ccbbec77d7 100644 --- a/source/source_pw/module_pwdft/kernels/force_op.h +++ b/source/source_pw/module_pwdft/kernels/force_op.h @@ -1,6 +1,6 @@ #ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_FORCE_OP_H #define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_source_pw_HAMILT_PWDFT_KERNELS_FORCE_OP_H -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_psi/psi.h" diff --git a/source/source_pw/module_pwdft/kernels/stress_op.h b/source/source_pw/module_pwdft/kernels/stress_op.h index eeff461456..58c0f22e1b 100644 --- a/source/source_pw/module_pwdft/kernels/stress_op.h +++ b/source/source_pw/module_pwdft/kernels/stress_op.h @@ -1,6 +1,6 @@ #ifndef SRC_PW_STRESS_MULTI_DEVICE_H #define SRC_PW_STRESS_MULTI_DEVICE_H -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_psi/psi.h" diff --git a/source/source_pw/module_pwdft/onsite_projector.cpp b/source/source_pw/module_pwdft/onsite_projector.cpp index bd0974cca0..fd7a309f1c 100644 --- a/source/source_pw/module_pwdft/onsite_projector.cpp +++ b/source/source_pw/module_pwdft/onsite_projector.cpp @@ -13,7 +13,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/parallel_common.h" #endif -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_base/formatter.h" diff --git a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp b/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp index 2053c3b850..8df377db8d 100644 --- a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp +++ b/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp @@ -1,6 +1,6 @@ #include "nonlocal_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/blas_connector.h" #include "source_base/timer.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_pwdft/parallel_grid.cpp b/source/source_pw/module_pwdft/parallel_grid.cpp index ff7550a51d..2f05218cd2 100644 --- a/source/source_pw/module_pwdft/parallel_grid.cpp +++ b/source/source_pw/module_pwdft/parallel_grid.cpp @@ -1,7 +1,7 @@ #include "parallel_grid.h" #include "source_base/parallel_global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" Parallel_Grid::Parallel_Grid() { this->allocate = false; diff --git a/source/source_pw/module_pwdft/stress_func_cc.cpp b/source/source_pw/module_pwdft/stress_func_cc.cpp index 0e4e67364e..2e062bca8b 100644 --- a/source/source_pw/module_pwdft/stress_func_cc.cpp +++ b/source/source_pw/module_pwdft/stress_func_cc.cpp @@ -1,6 +1,6 @@ #include "stress_func.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/math_integral.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_pw/module_pwdft/stress_func_har.cpp b/source/source_pw/module_pwdft/stress_func_har.cpp index 38510de9b5..d4902dcb36 100644 --- a/source/source_pw/module_pwdft/stress_func_har.cpp +++ b/source/source_pw/module_pwdft/stress_func_har.cpp @@ -1,6 +1,6 @@ #include "stress_func.h" #include "source_estate/module_pot/H_Hartree_pw.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_pw/module_pwdft/stress_func_kin.cpp b/source/source_pw/module_pwdft/stress_func_kin.cpp index 4ff08d7d39..1336be5c09 100644 --- a/source/source_pw/module_pwdft/stress_func_kin.cpp +++ b/source/source_pw/module_pwdft/stress_func_kin.cpp @@ -1,6 +1,6 @@ #include "stress_func.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/fs_kin_tools.h" diff --git a/source/source_pw/module_pwdft/stress_func_loc.cpp b/source/source_pw/module_pwdft/stress_func_loc.cpp index b25f3b5676..fe4d85e1be 100644 --- a/source/source_pw/module_pwdft/stress_func_loc.cpp +++ b/source/source_pw/module_pwdft/stress_func_loc.cpp @@ -1,6 +1,6 @@ #include "stress_func.h" #include "source_base/math_integral.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/tool_threading.h" #include "source_base/timer.h" #include "source_base/libm/libm.h" diff --git a/source/source_pw/module_pwdft/stress_func_mgga.cpp b/source/source_pw/module_pwdft/stress_func_mgga.cpp index 5ca2cab902..b2d9ffe841 100644 --- a/source/source_pw/module_pwdft/stress_func_mgga.cpp +++ b/source/source_pw/module_pwdft/stress_func_mgga.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/global.h" #include "stress_func.h" diff --git a/source/source_pw/module_pwdft/stress_func_nl.cpp b/source/source_pw/module_pwdft/stress_func_nl.cpp index 616b0de1fb..b5bc653074 100644 --- a/source/source_pw/module_pwdft/stress_func_nl.cpp +++ b/source/source_pw/module_pwdft/stress_func_nl.cpp @@ -1,5 +1,5 @@ #include "source_base/math_polyint.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/math_ylmreal.h" #include "source_base/memory.h" #include "source_base/module_device/device.h" diff --git a/source/source_pw/module_pwdft/stress_func_onsite.cpp b/source/source_pw/module_pwdft/stress_func_onsite.cpp index faa77160aa..1be9831556 100644 --- a/source/source_pw/module_pwdft/stress_func_onsite.cpp +++ b/source/source_pw/module_pwdft/stress_func_onsite.cpp @@ -1,7 +1,7 @@ #include "source_base/module_device/device.h" #include "source_base/timer.h" #include "source_pw/module_pwdft/onsite_projector.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/module_deltaspin/spin_constrain.h" #include "stress_func.h" diff --git a/source/source_pw/module_pwdft/stress_func_us.cpp b/source/source_pw/module_pwdft/stress_func_us.cpp index f58067c25c..adb8745901 100644 --- a/source/source_pw/module_pwdft/stress_func_us.cpp +++ b/source/source_pw/module_pwdft/stress_func_us.cpp @@ -1,5 +1,5 @@ #include "source_base/libm/libm.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/math_polyint.h" #include "source_base/math_ylmreal.h" #include "source_base/timer.h" diff --git a/source/source_pw/module_pwdft/structure_factor.cpp b/source/source_pw/module_pwdft/structure_factor.cpp index 984f0b5bd2..b97bdee944 100644 --- a/source/source_pw/module_pwdft/structure_factor.cpp +++ b/source/source_pw/module_pwdft/structure_factor.cpp @@ -1,6 +1,6 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "structure_factor.h" #include "source_base/constants.h" #include "source_pw/module_pwdft/global.h" diff --git a/source/source_pw/module_pwdft/test/structure_factor_test.cpp b/source/source_pw/module_pwdft/test/structure_factor_test.cpp index f3d9909f4f..c0f5078a72 100644 --- a/source/source_pw/module_pwdft/test/structure_factor_test.cpp +++ b/source/source_pw/module_pwdft/test/structure_factor_test.cpp @@ -6,7 +6,7 @@ #include "source_cell/unitcell.h" #include "source_estate/module_dm/test/prepare_unitcell.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/structure_factor.h" #undef private /************************************************ diff --git a/source/source_pw/module_stodft/sto_dos.cpp b/source/source_pw/module_stodft/sto_dos.cpp index 561cea20ec..ffcc24203f 100644 --- a/source/source_pw/module_stodft/sto_dos.cpp +++ b/source/source_pw/module_stodft/sto_dos.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_base/tool_title.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "sto_tool.h" template Sto_DOS::~Sto_DOS() diff --git a/source/source_pw/module_stodft/sto_elecond.cpp b/source/source_pw/module_stodft/sto_elecond.cpp index 2a4e0dff4e..b0fe4d71d7 100644 --- a/source/source_pw/module_stodft/sto_elecond.cpp +++ b/source/source_pw/module_stodft/sto_elecond.cpp @@ -7,7 +7,7 @@ #include "source_base/parallel_device.h" #include "source_base/timer.h" #include "source_base/vector3.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "sto_tool.h" #include diff --git a/source/source_pw/module_stodft/sto_forces.cpp b/source/source_pw/module_stodft/sto_forces.cpp index be125e1e64..35ed90a80b 100644 --- a/source/source_pw/module_stodft/sto_forces.cpp +++ b/source/source_pw/module_stodft/sto_forces.cpp @@ -7,7 +7,7 @@ #include "source_estate/module_pot/gatefield.h" #include "source_pw/module_pwdft/global.h" #include "source_io/output_log.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/fs_nonlocal_tools.h" // new diff --git a/source/source_pw/module_stodft/sto_iter.cpp b/source/source_pw/module_stodft/sto_iter.cpp index d38b1161bf..aa9990a415 100644 --- a/source/source_pw/module_stodft/sto_iter.cpp +++ b/source/source_pw/module_stodft/sto_iter.cpp @@ -10,7 +10,7 @@ #include "source_estate/occupy.h" #include "source_pw/module_pwdft/global.h" #include "source_hsolver/para_linear_transform.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template Stochastic_Iter::Stochastic_Iter() diff --git a/source/source_pw/module_stodft/sto_stress_pw.cpp b/source/source_pw/module_stodft/sto_stress_pw.cpp index 38bf0bb5b2..d83bd9d441 100644 --- a/source/source_pw/module_stodft/sto_stress_pw.cpp +++ b/source/source_pw/module_stodft/sto_stress_pw.cpp @@ -6,7 +6,7 @@ #include "source_pw/module_pwdft/global.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_io/output_log.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" template void Sto_Stress_PW::cal_stress(ModuleBase::matrix& sigmatot, diff --git a/source/source_pw/module_stodft/sto_tool.cpp b/source/source_pw/module_stodft/sto_tool.cpp index f3d9461462..de1e72e3f1 100644 --- a/source/source_pw/module_stodft/sto_tool.cpp +++ b/source/source_pw/module_stodft/sto_tool.cpp @@ -3,7 +3,7 @@ #include "source_base/math_chebyshev.h" #include "source_base/parallel_device.h" #include "source_base/timer.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #ifdef __MPI #include "mpi.h" #endif diff --git a/source/source_pw/module_stodft/sto_wf.cpp b/source/source_pw/module_stodft/sto_wf.cpp index 2bf3b2bd27..e844503a11 100644 --- a/source/source_pw/module_stodft/sto_wf.cpp +++ b/source/source_pw/module_stodft/sto_wf.cpp @@ -1,7 +1,7 @@ #include "sto_wf.h" #include "source_base/memory.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_relax/bfgs.cpp b/source/source_relax/bfgs.cpp index 5908dd7010..f3196bb093 100644 --- a/source/source_relax/bfgs.cpp +++ b/source/source_relax/bfgs.cpp @@ -1,7 +1,7 @@ #include "bfgs.h" #include "source_pw/module_pwdft/global.h" #include "source_base/matrix3.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "ions_move_basic.h" #include "source_cell/update_cell.h" #include "source_cell/print_cell.h" // lanshuyue add 2025-06-19 diff --git a/source/source_relax/bfgs_basic.cpp b/source/source_relax/bfgs_basic.cpp index 1ef6fd7753..d598519fc3 100644 --- a/source/source_relax/bfgs_basic.cpp +++ b/source/source_relax/bfgs_basic.cpp @@ -1,6 +1,6 @@ #include "bfgs_basic.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "ions_move_basic.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_relax/ions_move_basic.cpp b/source/source_relax/ions_move_basic.cpp index 8db5e59c22..745dd10b59 100644 --- a/source/source_relax/ions_move_basic.cpp +++ b/source/source_relax/ions_move_basic.cpp @@ -1,6 +1,6 @@ #include "ions_move_basic.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_cell/update_cell.h" diff --git a/source/source_relax/ions_move_bfgs.cpp b/source/source_relax/ions_move_bfgs.cpp index 1afa361eb0..5cc7c25301 100644 --- a/source/source_relax/ions_move_bfgs.cpp +++ b/source/source_relax/ions_move_bfgs.cpp @@ -1,6 +1,6 @@ #include "ions_move_bfgs.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "ions_move_basic.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_relax/ions_move_sd.cpp b/source/source_relax/ions_move_sd.cpp index 03aa208787..e383162305 100644 --- a/source/source_relax/ions_move_sd.cpp +++ b/source/source_relax/ions_move_sd.cpp @@ -1,6 +1,6 @@ #include "ions_move_sd.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "ions_move_basic.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" diff --git a/source/source_relax/lattice_change_basic.cpp b/source/source_relax/lattice_change_basic.cpp index 1a0952add1..5657673efd 100644 --- a/source/source_relax/lattice_change_basic.cpp +++ b/source/source_relax/lattice_change_basic.cpp @@ -3,7 +3,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/parallel_common.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" int Lattice_Change_Basic::dim = 0; bool Lattice_Change_Basic::converged = true; diff --git a/source/source_relax/lbfgs.cpp b/source/source_relax/lbfgs.cpp index 0a2e532432..86649c48a5 100644 --- a/source/source_relax/lbfgs.cpp +++ b/source/source_relax/lbfgs.cpp @@ -1,7 +1,7 @@ #include "lbfgs.h" #include "source_pw/module_pwdft/global.h" #include "source_base/matrix3.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "ions_move_basic.h" #include "source_cell/update_cell.h" #include "source_cell/print_cell.h" // mohan add 2025-06-19 diff --git a/source/source_relax/relax_driver.cpp b/source/source_relax/relax_driver.cpp index a41dc7f276..1418ff886f 100644 --- a/source/source_relax/relax_driver.cpp +++ b/source/source_relax/relax_driver.cpp @@ -7,7 +7,7 @@ #include "source_io/output_log.h" #include "source_io/print_info.h" #include "source_io/read_exit_file.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/print_cell.h" void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& ucell) diff --git a/source/source_relax/relax_nsync.cpp b/source/source_relax/relax_nsync.cpp index e3a164babc..d50a07ded0 100644 --- a/source/source_relax/relax_nsync.cpp +++ b/source/source_relax/relax_nsync.cpp @@ -2,7 +2,7 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_cell/update_cell.h" void Relax_old::init_relax(const int& natom) { diff --git a/source/source_relax/relax_sync.cpp b/source/source_relax/relax_sync.cpp index de13848d59..8f9a064b7c 100644 --- a/source/source_relax/relax_sync.cpp +++ b/source/source_relax/relax_sync.cpp @@ -7,7 +7,7 @@ #include "source_cell/update_cell.h" #include "source_cell/print_cell.h" #include "source_pw/module_pwdft/global.h" -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_relax/ions_move_basic.h" #include diff --git a/source/source_relax/test/bfgs_basic_test.cpp b/source/source_relax/test/bfgs_basic_test.cpp index 0eb28aa789..91c028ec31 100644 --- a/source/source_relax/test/bfgs_basic_test.cpp +++ b/source/source_relax/test/bfgs_basic_test.cpp @@ -1,7 +1,7 @@ #include "source_relax/ions_move_basic.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "gtest/gtest.h" #define private public diff --git a/source/source_relax/test/ions_move_basic_test.cpp b/source/source_relax/test/ions_move_basic_test.cpp index c4108a654e..dcadc0e02f 100644 --- a/source/source_relax/test/ions_move_basic_test.cpp +++ b/source/source_relax/test/ions_move_basic_test.cpp @@ -1,7 +1,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "source_relax/ions_move_basic.h" #include "for_test.h" diff --git a/source/source_relax/test/ions_move_bfgs_test.cpp b/source/source_relax/test/ions_move_bfgs_test.cpp index 1c20597311..a9094e2021 100644 --- a/source/source_relax/test/ions_move_bfgs_test.cpp +++ b/source/source_relax/test/ions_move_bfgs_test.cpp @@ -3,7 +3,7 @@ #include "gmock/gmock.h" #define private public #define protected public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_relax/ions_move_basic.h" #include "source_relax/ions_move_bfgs.h" #undef private diff --git a/source/source_relax/test/ions_move_cg_test.cpp b/source/source_relax/test/ions_move_cg_test.cpp index 782ae00a4b..829d6b1c69 100644 --- a/source/source_relax/test/ions_move_cg_test.cpp +++ b/source/source_relax/test/ions_move_cg_test.cpp @@ -3,7 +3,7 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_relax/ions_move_basic.h" #include "source_relax/ions_move_cg.h" #undef private diff --git a/source/source_relax/test/ions_move_sd_test.cpp b/source/source_relax/test/ions_move_sd_test.cpp index 98d5f2efcc..0a6efe3d88 100644 --- a/source/source_relax/test/ions_move_sd_test.cpp +++ b/source/source_relax/test/ions_move_sd_test.cpp @@ -3,7 +3,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #include "source_relax/ions_move_basic.h" #include "source_relax/ions_move_sd.h" #undef private diff --git a/source/source_relax/test/lattice_change_basic_test.cpp b/source/source_relax/test/lattice_change_basic_test.cpp index b141ae6f1b..0500dc941c 100644 --- a/source/source_relax/test/lattice_change_basic_test.cpp +++ b/source/source_relax/test/lattice_change_basic_test.cpp @@ -3,7 +3,7 @@ #include "for_test.h" #include "gtest/gtest.h" #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private /************************************************ * unit tests of namespace Lattice_Change_Basic diff --git a/source/source_relax/test/relax_test.cpp b/source/source_relax/test/relax_test.cpp index 2dcac10069..16cd076bd5 100644 --- a/source/source_relax/test/relax_test.cpp +++ b/source/source_relax/test/relax_test.cpp @@ -1,7 +1,7 @@ #include "gtest/gtest.h" #include #define private public -#include "module_parameter/parameter.h" +#include "source_io/module_parameter/parameter.h" #undef private #include "../relax_sync.h" #include "source_cell/unitcell.h"