diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 11d4b65a2f..8f88d002ec 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -50,7 +50,6 @@ VPATH=./src_global:\ ./source_pw/module_pwdft:\ ./source_pw/module_ofdft:\ ./source_pw/module_stodft:\ -./source_pw/module_pwdft/operator_pw:\ ./source_pw/module_pwdft/kernels:\ ./source_pw/module_pwdft/module_exx_helper:\ ./source_pw/module_stodft/kernels:\ @@ -168,8 +167,8 @@ OBJS_BASE=abfs-vector3_order.o\ ylm.o\ opt_CG.o\ opt_DCsrch.o\ - cubic_spline.o\ - spherical_bessel_transformer.o\ + cubic_spline.o\ + spherical_bessel_transformer.o\ mixing_data.o\ mixing.o\ plain_mixing.o\ @@ -308,20 +307,21 @@ OBJS_GINT=batch_biggrid.o\ OBJS_HAMILT=hamilt_pw.o\ hamilt_sdft_pw.o\ operator.o\ - operator_pw.o\ - op_exx_pw.o\ - ekinetic_pw.o\ + op_pw.o\ + op_pw_exx.o\ + op_pw_ekin.o\ ekinetic_op.o\ - exx_pw_ace.o\ - exx_pw_pot.o\ + op_pw_exx_ace.o\ + op_pw_exx_pot.o\ hpsi_norm_op.o\ - veff_pw.o\ + op_pw_veff.o\ veff_op.o\ - nonlocal_pw.o\ + op_pw_nl.o\ nonlocal_op.o\ - meta_pw.o\ + op_pw_meta.o\ meta_op.o\ - velocity_pw.o\ + op_pw_vel.o\ + op_pw_proj.o\ radial_proj.o\ exx_helper.o\ vec_mul_vec_complex_op.o\ @@ -417,18 +417,18 @@ OBJS_ORBITAL=ORB_atomic.o\ ORB_nonlocal_lm.o\ ORB_read.o\ parallel_orbitals.o\ - atomic_radials.o\ + atomic_radials.o\ hydrogen_radials.o\ pswfc_radials.o\ - beta_radials.o\ - sphbes_radials.o\ - numerical_radial.o\ - radial_collection.o\ - radial_set.o\ - real_gaunt_table.o\ - two_center_bundle.o\ - two_center_integrator.o\ - two_center_table.o\ + beta_radials.o\ + sphbes_radials.o\ + numerical_radial.o\ + radial_collection.o\ + radial_set.o\ + real_gaunt_table.o\ + two_center_bundle.o\ + two_center_integrator.o\ + two_center_table.o\ projgen.o\ OBJS_PSI=psi.o\ @@ -628,8 +628,8 @@ OBJS_LCAO=evolve_elec.o\ boundary_fix.o\ upsi.o\ FORCE_STRESS.o\ - FORCE_gamma.o\ - FORCE_k.o\ + FORCE_gamma.o\ + FORCE_k.o\ stress_tools.o\ edm.o\ pulay_fs_center2.o\ @@ -685,9 +685,9 @@ OBJS_PARALLEL=parallel_common.o\ OBJS_SRCPW=H_Ewald_pw.o\ dnrm2.o\ - VL_in_pw.o\ - VNL_in_pw.o\ - VNL_grad_pw.o\ + vl_pw.o\ + vnl_pw.o\ + vnl_pw_grad.o\ chgmixing.o\ charge.o\ charge_init.o\ @@ -728,17 +728,17 @@ OBJS_SRCPW=H_Ewald_pw.o\ sto_func.o\ sto_forces.o\ sto_stress_pw.o\ - stress_func_cc.o\ - stress_func_ewa.o\ - stress_func_exx.o\ - stress_func_gga.o\ - stress_func_mgga.o\ - stress_func_har.o\ - stress_func_kin.o\ - stress_func_loc.o\ - stress_func_nl.o\ - stress_func_us.o\ - stress_func_onsite.o\ + stress_cc.o\ + stress_ewa.o\ + stress_exx.o\ + stress_gga.o\ + stress_mgga.o\ + stress_har.o\ + stress_kin.o\ + stress_loc.o\ + stress_nl.o\ + stress_us.o\ + stress_onsite.o\ stress_pw.o\ of_stress_pw.o\ of_print_info.o\ @@ -753,7 +753,7 @@ OBJS_SRCPW=H_Ewald_pw.o\ sto_dos.o\ onsite_projector.o\ onsite_proj_tools.o\ - VSep_in_pw.o + vsep_pw.o OBJS_VDW=vdw.o\ vdwd2_parameters.o\ diff --git a/source/source_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp index 4d351af719..f14071f0f4 100644 --- a/source/source_cell/test/klist_test.cpp +++ b/source/source_cell/test/klist_test.cpp @@ -12,8 +12,8 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "source_pw/module_pwdft/VL_in_pw.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/parallel_grid.h" #include "source_io/berryphase.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp index 789e58e8e5..032372e5a3 100644 --- a/source/source_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -19,8 +19,8 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "source_pw/module_pwdft/VL_in_pw.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/parallel_grid.h" #include "source_io/berryphase.h" #undef private diff --git a/source/source_esolver/CMakeLists.txt b/source/source_esolver/CMakeLists.txt index 787982d555..4a83a9e9a1 100644 --- a/source/source_esolver/CMakeLists.txt +++ b/source/source_esolver/CMakeLists.txt @@ -29,8 +29,8 @@ add_library( esolver OBJECT ${objects} - ../source_pw/module_pwdft/module_exx_helper/exx_helper.cpp - ../source_pw/module_pwdft/module_exx_helper/exx_helper.h + ../source_pw/module_pwdft/exx_helper.cpp + ../source_pw/module_pwdft/exx_helper.h ) if(ENABLE_COVERAGE) diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index 94faa31e74..9edf4f3367 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -10,7 +10,7 @@ #include "source_estate/elecstate.h" // electronic states #include "source_estate/module_charge/charge_extra.h" // charge extrapolation #include "source_hamilt/module_surchem/surchem.h" // solvation model -#include "source_pw/module_pwdft/VL_in_pw.h" // local pseudopotential +#include "source_pw/module_pwdft/vl_pw.h" // local pseudopotential #include "source_pw/module_pwdft/structure_factor.h" // structure factor #include diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index 11088a6daf..511ccf3b5f 100644 --- a/source/source_esolver/esolver_ks_pw.cpp +++ b/source/source_esolver/esolver_ks_pw.cpp @@ -12,7 +12,7 @@ #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_pw/module_pwdft/onsite_projector.h" #include "source_lcao/module_dftu/dftu.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" #include "source_pw/module_pwdft/hamilt_pw.h" #include "source_pw/module_pwdft/forces.h" diff --git a/source/source_esolver/esolver_ks_pw.h b/source/source_esolver/esolver_ks_pw.h index b6f48e18cd..01e1027d79 100644 --- a/source/source_esolver/esolver_ks_pw.h +++ b/source/source_esolver/esolver_ks_pw.h @@ -2,9 +2,9 @@ #define ESOLVER_KS_PW_H #include "./esolver_ks.h" #include "source_psi/setup_psi_pw.h" // mohan add 20251012 -#include "source_pw/module_pwdft/VSep_in_pw.h" -#include "source_pw/module_pwdft/module_exx_helper/exx_helper.h" -#include "source_pw/module_pwdft/operator_pw/velocity_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" +#include "source_pw/module_pwdft/exx_helper.h" +#include "source_pw/module_pwdft/op_pw_vel.h" #include #include diff --git a/source/source_estate/module_pot/pot_sep.h b/source/source_estate/module_pot/pot_sep.h index fce110cb40..cb4368030d 100644 --- a/source/source_estate/module_pot/pot_sep.h +++ b/source/source_estate/module_pot/pot_sep.h @@ -3,7 +3,7 @@ #include "pot_base.h" #include "source_base/matrix.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" namespace elecstate { diff --git a/source/source_estate/module_pot/potential_new.h b/source/source_estate/module_pot/potential_new.h index 0d7e2b2be4..5b888e7d8b 100644 --- a/source/source_estate/module_pot/potential_new.h +++ b/source/source_estate/module_pot/potential_new.h @@ -3,8 +3,8 @@ #include "source_base/complexmatrix.h" #include "source_hamilt/module_surchem/surchem.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" #include "source_pw/module_pwdft/structure_factor.h" #include "pot_base.h" diff --git a/source/source_estate/setup_estate_pw.h b/source/source_estate/setup_estate_pw.h index 44864ad588..81a2261f6d 100644 --- a/source/source_estate/setup_estate_pw.h +++ b/source/source_estate/setup_estate_pw.h @@ -6,8 +6,8 @@ #include "source_cell/klist.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" namespace elecstate { diff --git a/source/source_estate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp index 27b9bea73a..c71a38002e 100644 --- a/source/source_estate/test/elecstate_pw_test.cpp +++ b/source/source_estate/test/elecstate_pw_test.cpp @@ -6,7 +6,7 @@ #define protected public #include "source_estate/elecstate_pw.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_io/module_parameter/parameter.h" // mock functions for testing int XC_Functional::func_type = 1; diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt index 217f8251b3..d074ddd8be 100644 --- a/source/source_hsolver/test/CMakeLists.txt +++ b/source/source_hsolver/test/CMakeLists.txt @@ -14,7 +14,7 @@ if (ENABLE_MPI) SOURCES diago_bpcg_test.cpp ../diago_bpcg.cpp ../para_linear_transform.cpp ../diago_iter_assist.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_cg @@ -22,7 +22,7 @@ if (ENABLE_MPI) SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_cg_float @@ -30,7 +30,7 @@ if (ENABLE_MPI) SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav @@ -38,7 +38,7 @@ if (ENABLE_MPI) SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav_float @@ -46,7 +46,7 @@ if (ENABLE_MPI) SOURCES diago_david_float_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) if(ENABLE_LCAO) AddTest( @@ -55,7 +55,7 @@ if (ENABLE_MPI) SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav_real @@ -63,7 +63,7 @@ if (ENABLE_MPI) SOURCES diago_david_real_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) endif() diff --git a/source/source_hsolver/test/diago_mock.h b/source/source_hsolver/test/diago_mock.h index 16e1359cae..75cced8409 100644 --- a/source/source_hsolver/test/diago_mock.h +++ b/source/source_hsolver/test/diago_mock.h @@ -443,7 +443,7 @@ void hamilt::HamiltPW, base_device::DEVICE_CPU>::sPsi(const } //Mock function h_psi -#include "source_pw/module_pwdft/operator_pw/operator_pw.h" +#include "source_pw/module_pwdft/op_pw.h" template class OperatorMock : public hamilt::Operator { diff --git a/source/source_io/test/for_testing_input_conv.h b/source/source_io/test/for_testing_input_conv.h index d9cd4d053d..6fe441c20e 100644 --- a/source/source_io/test/for_testing_input_conv.h +++ b/source/source_io/test/for_testing_input_conv.h @@ -14,7 +14,7 @@ #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/module_rt/evolve_elec.h" #include "source_lcao/module_rt/td_velocity.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_hsolver/hsolver_lcao.h" #include "source_io/berryphase.h" diff --git a/source/source_io/test/for_testing_klist.h b/source/source_io/test/for_testing_klist.h index e8d518fa49..675c3de3c4 100644 --- a/source/source_io/test/for_testing_klist.h +++ b/source/source_io/test/for_testing_klist.h @@ -11,8 +11,8 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "source_pw/module_pwdft/VL_in_pw.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/parallel_grid.h" #include "source_io/berryphase.h" diff --git a/source/source_io/write_vxc_lip.hpp b/source/source_io/write_vxc_lip.hpp index 3705993022..84a2aeefbf 100644 --- a/source/source_io/write_vxc_lip.hpp +++ b/source/source_io/write_vxc_lip.hpp @@ -3,7 +3,7 @@ #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" +#include "source_pw/module_pwdft/op_pw_veff.h" #include "source_psi/psi.h" #include "source_cell/unitcell.h" #include "source_cell/klist.h" diff --git a/source/source_lcao/LCAO_set.h b/source/source_lcao/LCAO_set.h index 1e1aa6e5a3..fc7d807a37 100644 --- a/source/source_lcao/LCAO_set.h +++ b/source/source_lcao/LCAO_set.h @@ -9,7 +9,7 @@ #include "source_pw/module_pwdft/structure_factor.h" #include "source_basis/module_pw/pw_basis.h" #include "source_hamilt/module_surchem/surchem.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_lcao/module_deepks/LCAO_deepks.h" #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/setup_exx.h" diff --git a/source/source_psi/psi_initializer.h b/source/source_psi/psi_initializer.h index 7f48fc7d58..a812656209 100644 --- a/source/source_psi/psi_initializer.h +++ b/source/source_psi/psi_initializer.h @@ -2,7 +2,7 @@ #define PSI_INITIALIZER_H // data structure support #include "source_basis/module_pw/pw_basis_k.h" // for kpoint related data structure -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_psi/psi.h" // for psi data structure // smart pointer for auto-memory management diff --git a/source/source_psi/psi_initializer_atomic_random.h b/source/source_psi/psi_initializer_atomic_random.h index e37adc4c23..2137527c4a 100644 --- a/source/source_psi/psi_initializer_atomic_random.h +++ b/source/source_psi/psi_initializer_atomic_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_ATOMIC_RANDOM_H #define PSI_INITIALIZER_ATOMIC_RANDOM_H #include "source_cell/parallel_kpoints.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "psi_initializer_atomic.h" /* diff --git a/source/source_psi/psi_initializer_nao_random.h b/source/source_psi/psi_initializer_nao_random.h index 0dd1853a13..10613039ee 100644 --- a/source/source_psi/psi_initializer_nao_random.h +++ b/source/source_psi/psi_initializer_nao_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_NAO_RANDOM_H #define PSI_INITIALIZER_NAO_RANDOM_H #include "source_cell/parallel_kpoints.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "psi_initializer_nao.h" /* diff --git a/source/source_psi/psi_initializer_random.h b/source/source_psi/psi_initializer_random.h index 2c9ab4a5c4..cffa907e98 100644 --- a/source/source_psi/psi_initializer_random.h +++ b/source/source_psi/psi_initializer_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_RANDOM_H #define PSI_INITIALIZER_RANDOM_H -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "psi_initializer.h" /* diff --git a/source/source_psi/setup_psi_pw.h b/source/source_psi/setup_psi_pw.h index 99407f67e1..7930baed5f 100644 --- a/source/source_psi/setup_psi_pw.h +++ b/source/source_psi/setup_psi_pw.h @@ -6,7 +6,7 @@ #include "source_cell/klist.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_io/module_parameter/input_parameter.h" #include "source_base/module_device/device.h" #include "source_hamilt/hamilt.h" diff --git a/source/source_psi/test/psi_initializer_unit_test.cpp b/source/source_psi/test/psi_initializer_unit_test.cpp index 0bfad3d371..cc702d5697 100644 --- a/source/source_psi/test/psi_initializer_unit_test.cpp +++ b/source/source_psi/test/psi_initializer_unit_test.cpp @@ -8,7 +8,7 @@ #include "../psi_initializer_nao.h" #include "../psi_initializer_nao_random.h" #include "../psi_initializer_random.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_cell/klist.h" /* diff --git a/source/source_pw/module_ofdft/of_stress_pw.h b/source/source_pw/module_ofdft/of_stress_pw.h index e6efdca212..d5d5d5feb1 100644 --- a/source/source_pw/module_ofdft/of_stress_pw.h +++ b/source/source_pw/module_ofdft/of_stress_pw.h @@ -2,7 +2,7 @@ #define OF_STRESS_PW_H #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/stress_func.h" class OF_Stress_PW : public Stress_Func diff --git a/source/source_pw/module_pwdft/CMakeLists.txt b/source/source_pw/module_pwdft/CMakeLists.txt index 66354adb9a..3c525240ea 100644 --- a/source/source_pw/module_pwdft/CMakeLists.txt +++ b/source/source_pw/module_pwdft/CMakeLists.txt @@ -1,17 +1,17 @@ -add_subdirectory(operator_pw) + list(APPEND objects hamilt_pw.cpp - operator_pw/ekinetic_pw.cpp - operator_pw/veff_pw.cpp - operator_pw/nonlocal_pw.cpp - operator_pw/meta_pw.cpp - operator_pw/velocity_pw.cpp - operator_pw/operator_pw.cpp - operator_pw/onsite_proj_pw.cpp - operator_pw/op_exx_pw.cpp - operator_pw/exx_pw_ace.cpp - operator_pw/exx_pw_pot.cpp + op_pw_ekin.cpp + op_pw_veff.cpp + op_pw_nl.cpp + op_pw_meta.cpp + op_pw_vel.cpp + op_pw.cpp + op_pw_proj.cpp + op_pw_exx.cpp + op_pw_exx_ace.cpp + op_pw_exx_pot.cpp setup_pot.cpp setup_pwrho.cpp setup_pwwfc.cpp @@ -21,21 +21,21 @@ list(APPEND objects forces.cpp forces_us.cpp forces_onsite.cpp - stress_func_cc.cpp - stress_func_ewa.cpp - stress_func_gga.cpp - stress_func_mgga.cpp - stress_func_har.cpp - stress_func_kin.cpp - stress_func_loc.cpp - stress_func_nl.cpp - stress_func_us.cpp - stress_func_onsite.cpp - stress_func_exx.cpp + stress_cc.cpp + stress_ewa.cpp + stress_gga.cpp + stress_mgga.cpp + stress_har.cpp + stress_kin.cpp + stress_loc.cpp + stress_nl.cpp + stress_us.cpp + stress_onsite.cpp + stress_exx.cpp stress_pw.cpp - VL_in_pw.cpp - VNL_in_pw.cpp - VNL_grad_pw.cpp + vl_pw.cpp + vnl_pw.cpp + vnl_pw_grad.cpp structure_factor.cpp structure_factor_k.cpp soc.cpp @@ -46,7 +46,7 @@ list(APPEND objects radial_proj.cpp onsite_projector.cpp onsite_proj_tools.cpp - VSep_in_pw.cpp + vsep_pw.cpp ) add_library( diff --git a/source/source_pw/module_pwdft/elecond.h b/source/source_pw/module_pwdft/elecond.h index 13bc48bea3..83a4a85d25 100644 --- a/source/source_pw/module_pwdft/elecond.h +++ b/source/source_pw/module_pwdft/elecond.h @@ -6,8 +6,8 @@ #include "source_cell/klist.h" #include "source_cell/unitcell.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" -#include "source_pw/module_pwdft/operator_pw/velocity_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" +#include "source_pw/module_pwdft/op_pw_vel.h" template class EleCond diff --git a/source/source_pw/module_pwdft/module_exx_helper/exx_helper.cpp b/source/source_pw/module_pwdft/exx_helper.cpp similarity index 100% rename from source/source_pw/module_pwdft/module_exx_helper/exx_helper.cpp rename to source/source_pw/module_pwdft/exx_helper.cpp diff --git a/source/source_pw/module_pwdft/module_exx_helper/exx_helper.h b/source/source_pw/module_pwdft/exx_helper.h similarity index 92% rename from source/source_pw/module_pwdft/module_exx_helper/exx_helper.h rename to source/source_pw/module_pwdft/exx_helper.h index 010d9c7176..283b035760 100644 --- a/source/source_pw/module_pwdft/module_exx_helper/exx_helper.h +++ b/source/source_pw/module_pwdft/exx_helper.h @@ -1,9 +1,6 @@ -// -// For EXX in PW. -// #include "source_psi/psi.h" #include "source_base/matrix.h" -#include "source_pw/module_pwdft/operator_pw/op_exx_pw.h" +#include "source_pw/module_pwdft/op_pw_exx.h" #ifndef EXX_HELPER_H #define EXX_HELPER_H diff --git a/source/source_pw/module_pwdft/forces.h b/source/source_pw/module_pwdft/forces.h index 61466fcdd6..9730109071 100644 --- a/source/source_pw/module_pwdft/forces.h +++ b/source/source_pw/module_pwdft/forces.h @@ -9,7 +9,7 @@ #include "source_cell/klist.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/kernels/force_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/source_pw/module_pwdft/fs_nonlocal_tools.h b/source/source_pw/module_pwdft/fs_nonlocal_tools.h index ffe745f07e..5a96f71fb9 100644 --- a/source/source_pw/module_pwdft/fs_nonlocal_tools.h +++ b/source/source_pw/module_pwdft/fs_nonlocal_tools.h @@ -5,7 +5,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp index 6ba4df4318..27a56cbe11 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.cpp +++ b/source/source_pw/module_pwdft/hamilt_pw.cpp @@ -4,12 +4,12 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "operator_pw/veff_pw.h" -#include "operator_pw/ekinetic_pw.h" -#include "operator_pw/meta_pw.h" -#include "operator_pw/nonlocal_pw.h" -#include "operator_pw/onsite_proj_pw.h" -#include "operator_pw/op_exx_pw.h" +#include "op_pw_veff.h" +#include "op_pw_ekin.h" +#include "op_pw_meta.h" +#include "op_pw_nl.h" +#include "op_pw_proj.h" +#include "op_pw_exx.h" #include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info namespace hamilt diff --git a/source/source_pw/module_pwdft/hamilt_pw.h b/source/source_pw/module_pwdft/hamilt_pw.h index ca67b6f424..d3411c54f4 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.h +++ b/source/source_pw/module_pwdft/hamilt_pw.h @@ -6,9 +6,9 @@ #include "source_estate/module_pot/potential_new.h" #include "source_esolver/esolver_ks_pw.h" #include "source_hamilt/hamilt.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_base/kernels/math_kernel_op.h" -#include "source_pw/module_pwdft/module_exx_helper/exx_helper.h" +#include "source_pw/module_pwdft/exx_helper.h" #include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-06 namespace hamilt diff --git a/source/source_pw/module_pwdft/nonlocal_maths.hpp b/source/source_pw/module_pwdft/nonlocal_maths.hpp index 07cd28de2d..70d812e7c9 100644 --- a/source/source_pw/module_pwdft/nonlocal_maths.hpp +++ b/source/source_pw/module_pwdft/nonlocal_maths.hpp @@ -5,7 +5,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_pw/module_pwdft/onsite_proj_tools.h b/source/source_pw/module_pwdft/onsite_proj_tools.h index a8b7a56b8e..2bfa5ebb44 100644 --- a/source/source_pw/module_pwdft/onsite_proj_tools.h +++ b/source/source_pw/module_pwdft/onsite_proj_tools.h @@ -5,7 +5,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/source_pw/module_pwdft/operator_pw/operator_pw.cpp b/source/source_pw/module_pwdft/op_pw.cpp similarity index 89% rename from source/source_pw/module_pwdft/operator_pw/operator_pw.cpp rename to source/source_pw/module_pwdft/op_pw.cpp index 331545a3a3..b4289bc023 100644 --- a/source/source_pw/module_pwdft/operator_pw/operator_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" #include "source_hamilt/operator.h" -#include "source_pw/module_pwdft/operator_pw/operator_pw.h" +#include "op_pw.h" using namespace hamilt; diff --git a/source/source_pw/module_pwdft/operator_pw/operator_pw.h b/source/source_pw/module_pwdft/op_pw.h similarity index 100% rename from source/source_pw/module_pwdft/operator_pw/operator_pw.h rename to source/source_pw/module_pwdft/op_pw.h diff --git a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp b/source/source_pw/module_pwdft/op_pw_ekin.cpp similarity index 77% rename from source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp rename to source/source_pw/module_pwdft/op_pw_ekin.cpp index c776863089..05d28266fd 100644 --- a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_ekin.cpp @@ -1,11 +1,8 @@ -#include "ekinetic_pw.h" - +#include "op_pw_ekin.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" - #include "source_base/module_device/device.h" - namespace hamilt { template @@ -22,7 +19,8 @@ Ekinetic>::Ekinetic( this->gk2_row = gk2_row; this->gk2_col = gk2_col; this->device = base_device::get_device_type(this->ctx); - if( this->tpiba2 < 1e-10 || this->gk2 == nullptr) { + if( this->tpiba2 < 1e-10 || this->gk2 == nullptr) + { ModuleBase::WARNING_QUIT("EkineticPW", "Constuctor of Operator::EkineticPW is failed, please check your code!"); } } @@ -77,16 +75,8 @@ hamilt::Ekinetic>::Ekinetic(const Ekinetic, base_device::DEVICE_CPU>>; template class Ekinetic, base_device::DEVICE_CPU>>; -// template Ekinetic, base_device::DEVICE_CPU>>::Ekinetic(const -// Ekinetic, base_device::DEVICE_CPU>> *ekinetic); #if ((defined __CUDA) || (defined __ROCM)) template class Ekinetic, base_device::DEVICE_GPU>>; template class Ekinetic, base_device::DEVICE_GPU>>; -// template Ekinetic, base_device::DEVICE_CPU>>::Ekinetic(const -// Ekinetic, base_device::DEVICE_GPU>> *ekinetic); template -// Ekinetic, base_device::DEVICE_GPU>>::Ekinetic(const -// Ekinetic, base_device::DEVICE_CPU>> *ekinetic); template -// Ekinetic, base_device::DEVICE_GPU>>::Ekinetic(const -// Ekinetic, base_device::DEVICE_GPU>> *ekinetic); #endif -} // namespace hamilt \ No newline at end of file +} // namespace hamilt diff --git a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.h b/source/source_pw/module_pwdft/op_pw_ekin.h similarity index 98% rename from source/source_pw/module_pwdft/operator_pw/ekinetic_pw.h rename to source/source_pw/module_pwdft/op_pw_ekin.h index e5b6281fa9..adfb67eb7e 100644 --- a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.h +++ b/source/source_pw/module_pwdft/op_pw_ekin.h @@ -1,7 +1,7 @@ #ifndef EKINETICPW_H #define EKINETICPW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_pw/module_pwdft/kernels/ekinetic_op.h" #include diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp b/source/source_pw/module_pwdft/op_pw_exx.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp rename to source/source_pw/module_pwdft/op_pw_exx.cpp index a949a806c7..be29938057 100644 --- a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_exx.cpp @@ -1,4 +1,4 @@ -#include "op_exx_pw.h" +#include "op_pw_exx.h" #include "source_base/constants.h" #include "source_base/global_variable.h" diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h b/source/source_pw/module_pwdft/op_pw_exx.h similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/op_exx_pw.h rename to source/source_pw/module_pwdft/op_pw_exx.h index 4e9d953afc..0329de8477 100644 --- a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h +++ b/source/source_pw/module_pwdft/op_pw_exx.h @@ -1,7 +1,7 @@ #ifndef OPEXXPW_H #define OPEXXPW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/macros.h" #include "source_base/matrix.h" diff --git a/source/source_pw/module_pwdft/operator_pw/exx_pw_ace.cpp b/source/source_pw/module_pwdft/op_pw_exx_ace.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/exx_pw_ace.cpp rename to source/source_pw/module_pwdft/op_pw_exx_ace.cpp index 0812a31bf2..d6c7f6517d 100644 --- a/source/source_pw/module_pwdft/operator_pw/exx_pw_ace.cpp +++ b/source/source_pw/module_pwdft/op_pw_exx_ace.cpp @@ -1,4 +1,4 @@ -#include "op_exx_pw.h" +#include "op_pw_exx.h" #include "source_base/parallel_comm.h" #include "source_io/module_parameter/parameter.h" #include "source_hamilt/module_xc/exx_info.h" diff --git a/source/source_pw/module_pwdft/operator_pw/exx_pw_pot.cpp b/source/source_pw/module_pwdft/op_pw_exx_pot.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/exx_pw_pot.cpp rename to source/source_pw/module_pwdft/op_pw_exx_pot.cpp index e353e5ee60..042276cd28 100644 --- a/source/source_pw/module_pwdft/operator_pw/exx_pw_pot.cpp +++ b/source/source_pw/module_pwdft/op_pw_exx_pot.cpp @@ -1,4 +1,4 @@ -#include "op_exx_pw.h" +#include "op_pw_exx.h" #include "source_io/module_parameter/parameter.h" #include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info diff --git a/source/source_pw/module_pwdft/operator_pw/meta_pw.cpp b/source/source_pw/module_pwdft/op_pw_meta.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/meta_pw.cpp rename to source/source_pw/module_pwdft/op_pw_meta.cpp index 70926e0830..e0140b8641 100644 --- a/source/source_pw/module_pwdft/operator_pw/meta_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_meta.cpp @@ -1,4 +1,4 @@ -#include "meta_pw.h" +#include "op_pw_meta.h" #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" diff --git a/source/source_pw/module_pwdft/operator_pw/meta_pw.h b/source/source_pw/module_pwdft/op_pw_meta.h similarity index 98% rename from source/source_pw/module_pwdft/operator_pw/meta_pw.h rename to source/source_pw/module_pwdft/op_pw_meta.h index 8534170079..84a8f322a7 100644 --- a/source/source_pw/module_pwdft/operator_pw/meta_pw.h +++ b/source/source_pw/module_pwdft/op_pw_meta.h @@ -1,7 +1,7 @@ #ifndef METAPW_H #define METAPW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_pw/module_pwdft/kernels/meta_op.h" diff --git a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp b/source/source_pw/module_pwdft/op_pw_nl.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp rename to source/source_pw/module_pwdft/op_pw_nl.cpp index 2a87f3c1a7..c757c4f7a2 100644 --- a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_nl.cpp @@ -1,4 +1,4 @@ -#include "nonlocal_pw.h" +#include "op_pw_nl.h" #include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" diff --git a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.h b/source/source_pw/module_pwdft/op_pw_nl.h similarity index 97% rename from source/source_pw/module_pwdft/operator_pw/nonlocal_pw.h rename to source/source_pw/module_pwdft/op_pw_nl.h index 6a2bf6a954..829bb31e93 100644 --- a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.h +++ b/source/source_pw/module_pwdft/op_pw_nl.h @@ -1,13 +1,13 @@ #ifndef NONLOCALPW_H #define NONLOCALPW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_cell/unitcell.h" #include "source_pw/module_pwdft/kernels/nonlocal_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" namespace hamilt { diff --git a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp b/source/source_pw/module_pwdft/op_pw_proj.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp rename to source/source_pw/module_pwdft/op_pw_proj.cpp index 249f78e4a7..d28bce4165 100644 --- a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_proj.cpp @@ -1,4 +1,4 @@ -#include "onsite_proj_pw.h" +#include "op_pw_proj.h" #include "source_base/timer.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.h b/source/source_pw/module_pwdft/op_pw_proj.h similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.h rename to source/source_pw/module_pwdft/op_pw_proj.h index 3eca4d99d4..50207cc7b7 100644 --- a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.h +++ b/source/source_pw/module_pwdft/op_pw_proj.h @@ -1,7 +1,7 @@ #ifndef MODULEHAMILTPW_ONSITE_PROJ_PW_H #define MODULEHAMILTPW_ONSITE_PROJ_PW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_cell/unitcell.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_pw/module_pwdft/operator_pw/veff_pw.cpp b/source/source_pw/module_pwdft/op_pw_veff.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/veff_pw.cpp rename to source/source_pw/module_pwdft/op_pw_veff.cpp index 6406b9267a..bd5fa7f4e8 100644 --- a/source/source_pw/module_pwdft/operator_pw/veff_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_veff.cpp @@ -1,4 +1,4 @@ -#include "veff_pw.h" +#include "op_pw_veff.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" diff --git a/source/source_pw/module_pwdft/operator_pw/veff_pw.h b/source/source_pw/module_pwdft/op_pw_veff.h similarity index 98% rename from source/source_pw/module_pwdft/operator_pw/veff_pw.h rename to source/source_pw/module_pwdft/op_pw_veff.h index 3c2024edc5..fa7fe40872 100644 --- a/source/source_pw/module_pwdft/operator_pw/veff_pw.h +++ b/source/source_pw/module_pwdft/op_pw_veff.h @@ -1,7 +1,7 @@ #ifndef VEFFPW_H #define VEFFPW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_pw/module_pwdft/kernels/veff_op.h" diff --git a/source/source_pw/module_pwdft/operator_pw/velocity_pw.cpp b/source/source_pw/module_pwdft/op_pw_vel.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/velocity_pw.cpp rename to source/source_pw/module_pwdft/op_pw_vel.cpp index f9a7aa6333..b4f0127586 100644 --- a/source/source_pw/module_pwdft/operator_pw/velocity_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_vel.cpp @@ -1,4 +1,4 @@ -#include "velocity_pw.h" +#include "op_pw_vel.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_pwdft/operator_pw/velocity_pw.h b/source/source_pw/module_pwdft/op_pw_vel.h similarity index 97% rename from source/source_pw/module_pwdft/operator_pw/velocity_pw.h rename to source/source_pw/module_pwdft/op_pw_vel.h index 191e07fde3..211ce4007e 100644 --- a/source/source_pw/module_pwdft/operator_pw/velocity_pw.h +++ b/source/source_pw/module_pwdft/op_pw_vel.h @@ -1,8 +1,8 @@ #ifndef VELOCITY_PW_H #define VELOCITY_PW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_cell/unitcell.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_basis/module_pw/pw_basis_k.h" namespace hamilt { diff --git a/source/source_pw/module_pwdft/operator_pw/CMakeLists.txt b/source/source_pw/module_pwdft/operator_pw/CMakeLists.txt deleted file mode 100644 index 0a0e923ee0..0000000000 --- a/source/source_pw/module_pwdft/operator_pw/CMakeLists.txt +++ /dev/null @@ -1,23 +0,0 @@ -list(APPEND operator_ks_pw_srcs - operator_pw.cpp - ekinetic_pw.cpp - veff_pw.cpp - nonlocal_pw.cpp - meta_pw.cpp - velocity_pw.cpp - onsite_proj_pw.cpp - op_exx_pw.cpp - exx_pw_ace.cpp - exx_pw_pot.cpp -) - -# this library is included in module_pwdft now -#add_library( -# operator_ks_pw -# OBJECT -# ${operator_ks_pw_srcs} -#) - -#if(ENABLE_COVERAGE) -# add_coverage(operator_ks_pw) -#endif() diff --git a/source/source_pw/module_pwdft/setup_pot.cpp b/source/source_pw/module_pwdft/setup_pot.cpp index 5080e265f7..d8a340535c 100644 --- a/source/source_pw/module_pwdft/setup_pot.cpp +++ b/source/source_pw/module_pwdft/setup_pot.cpp @@ -4,7 +4,7 @@ #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_pw/module_pwdft/onsite_projector.h" #include "source_lcao/module_dftu/dftu.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" template void pw::setup_pot(const int istep, diff --git a/source/source_pw/module_pwdft/setup_pot.h b/source/source_pw/module_pwdft/setup_pot.h index 3849ee5087..0f691bbfc7 100644 --- a/source/source_pw/module_pwdft/setup_pot.h +++ b/source/source_pw/module_pwdft/setup_pot.h @@ -6,7 +6,7 @@ #include "source_cell/klist.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_hamilt/hamilt.h" #include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-06 diff --git a/source/source_pw/module_pwdft/stress_func_cc.cpp b/source/source_pw/module_pwdft/stress_cc.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_cc.cpp rename to source/source_pw/module_pwdft/stress_cc.cpp diff --git a/source/source_pw/module_pwdft/stress_func_ewa.cpp b/source/source_pw/module_pwdft/stress_ewa.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_ewa.cpp rename to source/source_pw/module_pwdft/stress_ewa.cpp diff --git a/source/source_pw/module_pwdft/stress_func_exx.cpp b/source/source_pw/module_pwdft/stress_exx.cpp similarity index 99% rename from source/source_pw/module_pwdft/stress_func_exx.cpp rename to source/source_pw/module_pwdft/stress_exx.cpp index cf0bf2af88..73e7f7e214 100644 --- a/source/source_pw/module_pwdft/stress_func_exx.cpp +++ b/source/source_pw/module_pwdft/stress_exx.cpp @@ -1,5 +1,5 @@ #include "source_hamilt/module_xc/exx_info.h" -#include "operator_pw/op_exx_pw.h" +#include "op_pw_exx.h" #include "source_base/parallel_common.h" #include "stress_pw.h" diff --git a/source/source_pw/module_pwdft/stress_func.h b/source/source_pw/module_pwdft/stress_func.h index 3f0a79b6d3..815298aa9d 100644 --- a/source/source_pw/module_pwdft/stress_func.h +++ b/source/source_pw/module_pwdft/stress_func.h @@ -11,7 +11,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_estate/module_charge/charge.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/kernels/stress_op.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_pw/module_pwdft/stress_func_gga.cpp b/source/source_pw/module_pwdft/stress_gga.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_gga.cpp rename to source/source_pw/module_pwdft/stress_gga.cpp diff --git a/source/source_pw/module_pwdft/stress_func_har.cpp b/source/source_pw/module_pwdft/stress_har.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_har.cpp rename to source/source_pw/module_pwdft/stress_har.cpp diff --git a/source/source_pw/module_pwdft/stress_func_kin.cpp b/source/source_pw/module_pwdft/stress_kin.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_kin.cpp rename to source/source_pw/module_pwdft/stress_kin.cpp diff --git a/source/source_pw/module_pwdft/stress_func_loc.cpp b/source/source_pw/module_pwdft/stress_loc.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_loc.cpp rename to source/source_pw/module_pwdft/stress_loc.cpp diff --git a/source/source_pw/module_pwdft/stress_func_mgga.cpp b/source/source_pw/module_pwdft/stress_mgga.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_mgga.cpp rename to source/source_pw/module_pwdft/stress_mgga.cpp diff --git a/source/source_pw/module_pwdft/stress_func_nl.cpp b/source/source_pw/module_pwdft/stress_nl.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_nl.cpp rename to source/source_pw/module_pwdft/stress_nl.cpp diff --git a/source/source_pw/module_pwdft/stress_func_onsite.cpp b/source/source_pw/module_pwdft/stress_onsite.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_onsite.cpp rename to source/source_pw/module_pwdft/stress_onsite.cpp diff --git a/source/source_pw/module_pwdft/stress_pw.h b/source/source_pw/module_pwdft/stress_pw.h index 0fb31fecaa..dde4688681 100644 --- a/source/source_pw/module_pwdft/stress_pw.h +++ b/source/source_pw/module_pwdft/stress_pw.h @@ -2,7 +2,7 @@ #define STRESS_PW_H #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "stress_func.h" #include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-07 diff --git a/source/source_pw/module_pwdft/stress_func_us.cpp b/source/source_pw/module_pwdft/stress_us.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_us.cpp rename to source/source_pw/module_pwdft/stress_us.cpp diff --git a/source/source_pw/module_pwdft/VL_in_pw.cpp b/source/source_pw/module_pwdft/vl_pw.cpp similarity index 99% rename from source/source_pw/module_pwdft/VL_in_pw.cpp rename to source/source_pw/module_pwdft/vl_pw.cpp index 66c0b595bb..672fbd6185 100644 --- a/source/source_pw/module_pwdft/VL_in_pw.cpp +++ b/source/source_pw/module_pwdft/vl_pw.cpp @@ -1,4 +1,4 @@ -#include "VL_in_pw.h" +#include "vl_pw.h" #include "source_io/module_parameter/parameter.h" #include "source_base/libm/libm.h" #include "source_base/math_integral.h" diff --git a/source/source_pw/module_pwdft/VL_in_pw.h b/source/source_pw/module_pwdft/vl_pw.h similarity index 100% rename from source/source_pw/module_pwdft/VL_in_pw.h rename to source/source_pw/module_pwdft/vl_pw.h diff --git a/source/source_pw/module_pwdft/VNL_in_pw.cpp b/source/source_pw/module_pwdft/vnl_pw.cpp similarity index 99% rename from source/source_pw/module_pwdft/VNL_in_pw.cpp rename to source/source_pw/module_pwdft/vnl_pw.cpp index 3b63c28f3d..52d3d447da 100644 --- a/source/source_pw/module_pwdft/VNL_in_pw.cpp +++ b/source/source_pw/module_pwdft/vnl_pw.cpp @@ -1,4 +1,4 @@ -#include "VNL_in_pw.h" +#include "vnl_pw.h" #include "source_io/module_parameter/parameter.h" #include "source_base/clebsch_gordan_coeff.h" diff --git a/source/source_pw/module_pwdft/VNL_in_pw.h b/source/source_pw/module_pwdft/vnl_pw.h similarity index 100% rename from source/source_pw/module_pwdft/VNL_in_pw.h rename to source/source_pw/module_pwdft/vnl_pw.h diff --git a/source/source_pw/module_pwdft/VNL_grad_pw.cpp b/source/source_pw/module_pwdft/vnl_pw_grad.cpp similarity index 99% rename from source/source_pw/module_pwdft/VNL_grad_pw.cpp rename to source/source_pw/module_pwdft/vnl_pw_grad.cpp index 0cc37eccdb..eb70520f25 100644 --- a/source/source_pw/module_pwdft/VNL_grad_pw.cpp +++ b/source/source_pw/module_pwdft/vnl_pw_grad.cpp @@ -1,4 +1,4 @@ -#include "VNL_in_pw.h" +#include "vnl_pw.h" #include "source_base/math_sphbes.h" #include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" diff --git a/source/source_pw/module_pwdft/VSep_in_pw.cpp b/source/source_pw/module_pwdft/vsep_pw.cpp similarity index 99% rename from source/source_pw/module_pwdft/VSep_in_pw.cpp rename to source/source_pw/module_pwdft/vsep_pw.cpp index ee49a839a0..569ae0131c 100644 --- a/source/source_pw/module_pwdft/VSep_in_pw.cpp +++ b/source/source_pw/module_pwdft/vsep_pw.cpp @@ -1,4 +1,4 @@ -#include "VSep_in_pw.h" +#include "vsep_pw.h" #include "source_base/constants.h" #include "source_base/libm/libm.h" diff --git a/source/source_pw/module_pwdft/VSep_in_pw.h b/source/source_pw/module_pwdft/vsep_pw.h similarity index 100% rename from source/source_pw/module_pwdft/VSep_in_pw.h rename to source/source_pw/module_pwdft/vsep_pw.h diff --git a/source/source_pw/module_stodft/sto_stress_pw.h b/source/source_pw/module_stodft/sto_stress_pw.h index 8dbbc08804..fd47037249 100644 --- a/source/source_pw/module_stodft/sto_stress_pw.h +++ b/source/source_pw/module_stodft/sto_stress_pw.h @@ -3,7 +3,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/stress_func.h" #include "sto_wf.h"