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Rename hamilt_pwdft to module_pwdft
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‎CMakeLists.txt‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -735,7 +735,7 @@ target_link_libraries(
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hsolver
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elecstate
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hamilt_general
738-
hamilt_pwdft
738+
module_pwdft
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module_ofdft
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module_stodft
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psi

‎docs/CONTRIBUTING.md‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -75,7 +75,7 @@ For those who are interested in the source code, the following figure shows the
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| `-- module_ri The module for performing RI calculations.
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|-- source_pw The module for defining the Hamiltonian in PW calculations.
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| |-- module_ofdft The module for defining the Hamiltonian in OFDFT calculations.
78-
| |-- hamilt_pwdft The module for defining the Hamiltonian in PW-DFT calculations.
78+
| |-- module_pwdft The module for defining the Hamiltonian in PW-DFT calculations.
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| | |-- operator_pw The module for defining the operators in PW-DFT calculations.
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| `-- module_stodft The module for defining the Hamiltonian in STODFT calculations.
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|-- source_hsolver The module for solving the Hamiltonian with different diagonalization methods, including CG, Davidson in PW

‎source/CMakeLists.txt‎

Lines changed: 27 additions & 27 deletions
Original file line numberDiff line numberDiff line change
@@ -29,10 +29,10 @@ add_library(
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)
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3131
list(APPEND device_srcs
32-
source_pw/hamilt_pwdft/kernels/nonlocal_op.cpp
33-
source_pw/hamilt_pwdft/kernels/veff_op.cpp
34-
source_pw/hamilt_pwdft/kernels/ekinetic_op.cpp
35-
source_pw/hamilt_pwdft/kernels/meta_op.cpp
32+
source_pw/module_pwdft/kernels/nonlocal_op.cpp
33+
source_pw/module_pwdft/kernels/veff_op.cpp
34+
source_pw/module_pwdft/kernels/ekinetic_op.cpp
35+
source_pw/module_pwdft/kernels/meta_op.cpp
3636
source_pw/module_stodft/kernels/hpsi_norm_op.cpp
3737
source_basis/module_pw/kernels/pw_op.cpp
3838
source_hsolver/kernels/dngvd_op.cpp
@@ -47,23 +47,23 @@ list(APPEND device_srcs
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source_base/kernels/math_kernel_op.cpp
4848
source_base/kernels/math_kernel_op_vec.cpp
4949

50-
source_pw/hamilt_pwdft/kernels/force_op.cpp
51-
source_pw/hamilt_pwdft/kernels/stress_op.cpp
52-
source_pw/hamilt_pwdft/kernels/onsite_op.cpp
53-
source_pw/hamilt_pwdft/kernels/wf_op.cpp
54-
source_pw/hamilt_pwdft/kernels/vnl_op.cpp
50+
source_pw/module_pwdft/kernels/force_op.cpp
51+
source_pw/module_pwdft/kernels/stress_op.cpp
52+
source_pw/module_pwdft/kernels/onsite_op.cpp
53+
source_pw/module_pwdft/kernels/wf_op.cpp
54+
source_pw/module_pwdft/kernels/vnl_op.cpp
5555
source_base/kernels/math_ylm_op.cpp
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source_hamilt/module_xc/kernels/xc_functional_op.cpp
5757
)
5858

5959
if(USE_CUDA)
6060
list(APPEND device_srcs
61-
source_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu
62-
source_pw/hamilt_pwdft/kernels/cuda/veff_op.cu
63-
source_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu
64-
source_pw/hamilt_pwdft/kernels/cuda/meta_op.cu
61+
source_pw/module_pwdft/kernels/cuda/nonlocal_op.cu
62+
source_pw/module_pwdft/kernels/cuda/veff_op.cu
63+
source_pw/module_pwdft/kernels/cuda/ekinetic_op.cu
64+
source_pw/module_pwdft/kernels/cuda/meta_op.cu
6565
source_pw/module_stodft/kernels/cuda/hpsi_norm_op.cu
66-
source_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu
66+
source_pw/module_pwdft/kernels/cuda/onsite_op.cu
6767
source_basis/module_pw/kernels/cuda/pw_op.cu
6868
source_hsolver/kernels/cuda/dngvd_op.cu
6969
source_hsolver/kernels/cuda/bpcg_kernel_op.cu
@@ -72,10 +72,10 @@ if(USE_CUDA)
7272
# source_psi/kernels/cuda/memory_op.cu
7373
source_base/module_device/cuda/memory_op.cu
7474

75-
source_pw/hamilt_pwdft/kernels/cuda/force_op.cu
76-
source_pw/hamilt_pwdft/kernels/cuda/stress_op.cu
77-
source_pw/hamilt_pwdft/kernels/cuda/wf_op.cu
78-
source_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu
75+
source_pw/module_pwdft/kernels/cuda/force_op.cu
76+
source_pw/module_pwdft/kernels/cuda/stress_op.cu
77+
source_pw/module_pwdft/kernels/cuda/wf_op.cu
78+
source_pw/module_pwdft/kernels/cuda/vnl_op.cu
7979
source_base/kernels/cuda/math_ylm_op.cu
8080
source_base/kernels/cuda/math_kernel_op.cu
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source_base/kernels/cuda/math_kernel_op_vec.cu
@@ -85,11 +85,11 @@ endif()
8585

8686
if(USE_ROCM)
8787
hip_add_library(device_rocm STATIC
88-
source_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu
89-
source_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu
90-
source_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu
91-
source_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu
92-
source_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu
88+
source_pw/module_pwdft/kernels/rocm/nonlocal_op.hip.cu
89+
source_pw/module_pwdft/kernels/rocm/veff_op.hip.cu
90+
source_pw/module_pwdft/kernels/rocm/ekinetic_op.hip.cu
91+
source_pw/module_pwdft/kernels/rocm/meta_op.hip.cu
92+
source_pw/module_pwdft/kernels/rocm/onsite_op.hip.cu
9393
source_pw/module_stodft/kernels/rocm/hpsi_norm_op.hip.cu
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source_basis/module_pw/kernels/rocm/pw_op.hip.cu
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source_hsolver/kernels/rocm/dngvd_op.hip.cu
@@ -99,10 +99,10 @@ if(USE_ROCM)
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# source_psi/kernels/rocm/memory_op.hip.cu
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source_base/module_device/rocm/memory_op.hip.cu
101101

102-
source_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu
103-
source_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu
104-
source_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu
105-
source_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu
102+
source_pw/module_pwdft/kernels/rocm/force_op.hip.cu
103+
source_pw/module_pwdft/kernels/rocm/stress_op.hip.cu
104+
source_pw/module_pwdft/kernels/rocm/wf_op.hip.cu
105+
source_pw/module_pwdft/kernels/rocm/vnl_op.hip.cu
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source_base/kernels/rocm/math_kernel_op.hip.cu
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source_base/kernels/rocm/math_kernel_op_vec.hip.cu
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source_base/kernels/rocm/math_ylm_op.hip.cu

‎source/Makefile‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -222,8 +222,8 @@ test:
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223223
pw $(BIN_DIR)/${VERSION}-PW.x:
224224
@ if [ ! -d $(BIN_DIR) ]; then mkdir $(BIN_DIR); fi
225-
@ cd source_pw/hamilt_pwdft; $(MAKE) CXX=${CXX} GPU=${GPU} DEBUG=$(DEBUG) FFTW_DIR=$(FFTW_DIR) OPENBLAS_LIB_DIR=$(OPENBLAS_LIB_DIR) ${PWTAG}
226-
@ cp source_pw/hamilt_pwdft/${VERSION}-PW.x $(BIN_DIR)/${VERSION}-PW.x
225+
@ cd source_pw/module_pwdft; $(MAKE) CXX=${CXX} GPU=${GPU} DEBUG=$(DEBUG) FFTW_DIR=$(FFTW_DIR) OPENBLAS_LIB_DIR=$(OPENBLAS_LIB_DIR) ${PWTAG}
226+
@ cp source_pw/module_pwdft/${VERSION}-PW.x $(BIN_DIR)/${VERSION}-PW.x
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228228
$(BIN_DIR)/${VERSION}.$(suffix) : ${FP_OBJS} ${PDIAG_OBJS} ${HEADERS}
229229
${CXX} ${OPTS} ${OPTS_MPI} $(FP_OBJS) ${PDIAG_OBJS} ${LIBS} -o $(BIN_DIR)/${VERSION}.$(suffix)
@@ -239,4 +239,4 @@ ${OBJ_DIR}/%.o:%.cpp
239239
clean:
240240
@ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi
241241
@ if [ -d $(BIN_DIR) ]; then rm -rf $(BIN_DIR); fi
242-
@ cd source_pw/hamilt_pwdft; make clean
242+
@ cd source_pw/module_pwdft; make clean

‎source/Makefile.Objects‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -46,12 +46,12 @@ VPATH=./src_global:\
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./source_hamilt/module_surchem:\
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./source_hamilt/module_xc:\
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./source_hamilt/module_xc/kernels:\
49-
./source_pw/hamilt_pwdft:\
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./source_pw/module_pwdft:\
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./source_pw/module_ofdft:\
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./source_pw/module_stodft:\
52-
./source_pw/hamilt_pwdft/operator_pw:\
53-
./source_pw/hamilt_pwdft/kernels:\
54-
./source_pw/hamilt_pwdft/module_exx_helper:\
52+
./source_pw/module_pwdft/operator_pw:\
53+
./source_pw/module_pwdft/kernels:\
54+
./source_pw/module_pwdft/module_exx_helper:\
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./source_pw/module_stodft/kernels:\
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./source_lcao/module_hcontainer:\
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./source_lcao/hamilt_lcaodft:\

‎source/module_lr/operator_casida/operator_lr_hxc.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -9,7 +9,7 @@
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// #include "source_lcao/hamilt_lcaodft/DM_gamma_2d_to_grid.h"
1010
#include "source_lcao/module_hcontainer/hcontainer_funcs.h"
1111
#include "module_lr/ao_to_mo_transformer/ao_to_mo.h"
12-
#include "source_pw/hamilt_pwdft/global.h"
12+
#include "source_pw/module_pwdft/global.h"
1313
#include "source_lcao/module_gint/temp_gint/gint_interface.h"
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1515
inline double conj(double a) { return a; }

‎source/module_lr/potentials/pot_hxc_lrtd.cpp‎

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Original file line numberDiff line numberDiff line change
@@ -6,7 +6,7 @@
66
#include <set>
77
#include "module_lr/utils/lr_util.h"
88
#include "module_lr/utils/lr_util_xc.hpp"
9-
#include "source_pw/hamilt_pwdft/global.h" // tmp, for pgrid
9+
#include "source_pw/module_pwdft/global.h" // tmp, for pgrid
1010
#define FXC_PARA_TYPE const double* const rho, ModuleBase::matrix& v_eff, const std::vector<int>& ispin_op = { 0,0 }
1111
namespace LR
1212
{

‎source/module_lr/potentials/xc_kernel.h‎

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@@ -1,7 +1,7 @@
11
#pragma once
22
#include "source_basis/module_pw/pw_basis.h"
33
#include "source_cell/unitcell.h"
4-
#include "source_pw/hamilt_pwdft/parallel_grid.h"
4+
#include "source_pw/module_pwdft/parallel_grid.h"
55
#include "source_estate/module_charge/charge.h"
66
#define CREF(x) const std::vector<double>& x = x##_;
77
#define CREF3(x) const std::vector<ModuleBase::Vector3<double>>& x = x##_;

‎source/module_lr/utils/gint_move.hpp‎

Lines changed: 1 addition & 1 deletion
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@@ -5,7 +5,7 @@
55
#include "source_lcao/module_gint/grid_technique.h"
66

77
// Here will be the only place where GlobalCs are used (to be moved) in module_lr
8-
#include "source_pw/hamilt_pwdft/global.h"
8+
#include "source_pw/module_pwdft/global.h"
99

1010
template <typename T>
1111
using D2 = void(*) (T**, size_t);

‎source/source_basis/module_pw/module_fft/fft_cuda.cpp‎

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@@ -1,7 +1,7 @@
11
#include "fft_cuda.h"
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33
#include "source_base/module_device/memory_op.h"
4-
#include "source_pw/hamilt_pwdft/global.h"
4+
#include "source_pw/module_pwdft/global.h"
55

66
namespace ModulePW
77
{

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