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Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop into xwm
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‎CMakeLists.txt‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -735,9 +735,9 @@ target_link_libraries(
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hsolver
736736
elecstate
737737
hamilt_general
738-
hamilt_pwdft
739-
hamilt_ofdft
740-
hamilt_stodft
738+
module_pwdft
739+
module_ofdft
740+
module_stodft
741741
psi
742742
psi_initializer
743743
psi_overall_init

‎docs/CONTRIBUTING.md‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -54,30 +54,30 @@ For those who are interested in the source code, the following figure shows the
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| |-- module_neighbor The module for finding the neighbors of each atom in the unit cell.
5555
| |-- module_paw The module for performing PAW calculations.
5656
| |-- module_symmetry The module for finding the symmetry operations of the unit cell.
57-
|-- source_estate The module for defining the electronic state and its operations.
57+
|-- source_estate The module for defining the electronic state and its operations.
5858
| |-- module_charge The module for calculating the charge density, charge mixing
5959
| |-- potentials The module for calculating the potentials, including Hartree, exchange-correlation, local pseudopotential, etc.
6060
|-- source_esolver The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc.
6161
| | TDDFT, Orbital-free DFT, etc.
62-
|-- source_hamilt The module for defining general Hamiltonian that can be used both in PW and LCAO calculations.
62+
|-- source_hamilt The module for defining general Hamiltonian that can be used both in PW and LCAO calculations.
6363
| |-- module_ewald The module for calculating the Ewald summation.
6464
| |-- module_surchem The module for calculating the surface charge correction.
6565
| |-- module_vdw The module for calculating the van der Waals correction.
6666
| |-- module_xc The module for calculating the exchange-correlation energy and potential.
67-
|-- source_lcao The module for defining the Hamiltonian in LCAO calculations.
67+
|-- source_lcao The module for defining the Hamiltonian in LCAO calculations.
6868
| |-- hamilt_lcaodft The module for defining the Hamiltonian in LCAO-DFT calculations.
6969
| | |-- operator_lcao The module for defining the operators in LCAO-DFT calculations.
7070
| |-- module_deepks The module for defining the Hamiltonian in DeepKS calculations.
7171
| |-- module_dftu The module for defining the Hamiltonian in DFT+U calculations.
7272
| |-- module_gint The module for performing grid integral in LCAO calculations.
7373
| |-- module_hcontainer The module for storing the Hamiltonian matrix in LCAO calculations.
74-
| |-- module_tddft The module for defining the Hamiltonian in TDDFT calculations.
74+
| |-- module_rt The module for defining the Hamiltonian in TDDFT calculations.
7575
| `-- module_ri The module for performing RI calculations.
76-
|-- source_pw The module for defining the Hamiltonian in PW calculations.
77-
| |-- hamilt_ofdft The module for defining the Hamiltonian in OFDFT calculations.
78-
| |-- hamilt_pwdft The module for defining the Hamiltonian in PW-DFT calculations.
76+
|-- source_pw The module for defining the Hamiltonian in PW calculations.
77+
| |-- module_ofdft The module for defining the Hamiltonian in OFDFT calculations.
78+
| |-- module_pwdft The module for defining the Hamiltonian in PW-DFT calculations.
7979
| | |-- operator_pw The module for defining the operators in PW-DFT calculations.
80-
| `-- hamilt_stodft The module for defining the Hamiltonian in STODFT calculations.
80+
| `-- module_stodft The module for defining the Hamiltonian in STODFT calculations.
8181
|-- source_hsolver The module for solving the Hamiltonian with different diagonalization methods, including CG, Davidson in PW
8282
| | calculations, and scalapack and genelpa in LCAO calculations.
8383
|-- source_io The module for reading of INPUT files and output properties including band structure, density of states, charge density, etc.

‎docs/advanced/input_files/input-main.md‎

Lines changed: 31 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -2786,37 +2786,41 @@ Support for hybrid functionals in the *pw [basis_type](#basis_type)* is under ac
27862786

27872787
The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw*. For basis specific parameters, see the sections *[Exact Exchange (LCAO/LCAO in PW)](#exact-exchange-lcaolcao-in-pw)* and *[Exact Exchange (PW)](#exact-exchange-pw)*.
27882788

2789-
**Availablity**: *[dft_functional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*.
2789+
#### Hybrid Functional Parameters {#hybrid_func_params}
2790+
|[dft_functional](#dft_functional)|[exx_fock_alpha](#exx_fock_alpha)|[exx_erfc_alpha](#exx_erfc_alpha)|[exx_erfc_omega](#exx_erfc_omega)|
2791+
|:-:|:-:|:-:|:-:|
2792+
|hf|1|0|0|
2793+
|lc_pbe|1|-1|0.33|
2794+
|lc_wpbe|1|-1|0.4|
2795+
|lrc_wpbe|1|-1|0.3|
2796+
|lrc_wpbeh|1|-0.8|0.2|
2797+
|pbe0|0.25|0|0|
2798+
|hse|0.0|0.25|0.11|
2799+
|scan0|0.25|0|0|
2800+
|cam_pbeh|0.2|0.8|0.7|
2801+
|b3lyp|0.2|0|0|
2802+
|muller|1|0|0|
2803+
|power|1|0|0|
2804+
|wp22|1|-1|0.11|
2805+
|cwp22|0|1|0.11|
27902806

27912807
### exx_fock_alpha
27922808

27932809
- **Type**: Real \[Real...\](optional)
2794-
- **Description**: Fraction of Fock exchange 1/r in hybrid functionals, so that $E_{X} = \alpha E_{X} + (1-\alpha)E_{X,\text{LDA/GGA}}$
2795-
- **Default**:
2796-
- 1: if *[dft_functional](#dft_functional)==hf*
2797-
- 0.25: if *[dft_functional](#dft_functional)==pbe0*
2798-
- 0.2: if *[dft_functional](#dft_functional)==b3lyp*
2799-
- 0.25: if *[dft_functional](#dft_functional)==scan0*
2800-
- 1: if *[dft_functional](#dft_functional)==muller*
2801-
- 1: if *[dft_functional](#dft_functional)==power*
2802-
- 1: if *[dft_functional](#dft_functional)==wp22*
2803-
- 0: else
2810+
- **Description**: Fraction of full-ranged Fock exchange 1/r ($\alpha$) in range-separated hybrid funtionals, so that $E_{X} = \alpha E_{X}^\text{HF-LR}+(\alpha+\beta) E_{X}^\text{HF-SR}+(1-\alpha)E_{X}^\text{KS-LR}+[1-(\alpha+\beta)]E_{X}^\text{KS-SR}$.
2811+
- **Default**: see [hybrid_func_params](#hybrid_func_params)
28042812

28052813
### exx_erfc_alpha
28062814

28072815
- **Type**: Real \[Real...\](optional)
2808-
- **Description**: Fraction of exchange erfc(wr)/r in hybrid functionals, so that $E_{X} = \alpha E_{X}^{\text{SR}} + (1-\alpha)E_{X,\text{LDA/GGA}}^{\text{SR}} + E_{X,\text{LDA/GGA}}^{\text{LR}}$
2809-
- **Default**:
2810-
- 0.25: if *[dft_functional](#dft_functional)==hse*
2811-
- 1: if *[dft_functional](#dft_functional)==cwp22*
2812-
- -1: if *[dft_functional](#dft_functional)==wp22*
2813-
- 0: else
2816+
- **Description**: Fraction of short-ranged Fock exchange erfc(wr)/r ($\beta$) in range-separated hybrid funtionals, so that $E_{X} = \alpha E_{X}^\text{HF-LR}+(\alpha+\beta) E_{X}^\text{HF-SR}+(1-\alpha)E_{X}^\text{KS-LR}+[1-(\alpha+\beta)]E_{X}^\text{KS-SR}$.
2817+
- **Default**: see [hybrid_func_params](#hybrid_func_params)
28142818

28152819
### exx_erfc_omega
28162820

28172821
- **Type**: Real \[Real...\](optional)
28182822
- **Description**: Range-separation parameter in exchange, such that $1/r=\text{erfc}(\omega r)/r+\text{erf}(\omega r)/r$
2819-
- **Default**: 0.11
2823+
- **Default**: see [hybrid_func_params](#hybrid_func_params)
28202824

28212825
### exx_separate_loop
28222826

@@ -2951,6 +2955,15 @@ These variables are relevant when using hybrid functionals with *[basis_type](#b
29512955
- True: if gamma_only
29522956
- False: else
29532957

2958+
### exx_singularity_correction
2959+
2960+
- **Type**: String
2961+
- **Description**:
2962+
- spencer: see Phys. Rev. B 77, 193110 (2008).
2963+
- revised_spencer: see Phys. Rev. Mater. 5, 013807 (2021).
2964+
Set the scheme of Coulomb singularity correction.
2965+
- **Default**: default
2966+
29542967
### rpa_ccp_rmesh_times
29552968

29562969
- **Type**: Real

‎source/CMakeLists.txt‎

Lines changed: 30 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -29,11 +29,11 @@ add_library(
2929
)
3030

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
36-
source_pw/hamilt_stodft/kernels/hpsi_norm_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
36+
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
3939
source_hsolver/kernels/bpcg_kernel_op.cpp
@@ -47,23 +47,23 @@ list(APPEND device_srcs
4747
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
5656
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
65-
source_pw/hamilt_stodft/kernels/cuda/hpsi_norm_op.cu
66-
source_pw/hamilt_pwdft/kernels/cuda/onsite_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
65+
source_pw/module_stodft/kernels/cuda/hpsi_norm_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
8181
source_base/kernels/cuda/math_kernel_op_vec.cu
@@ -85,12 +85,12 @@ 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
93-
source_pw/hamilt_stodft/kernels/rocm/hpsi_norm_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
93+
source_pw/module_stodft/kernels/rocm/hpsi_norm_op.hip.cu
9494
source_basis/module_pw/kernels/rocm/pw_op.hip.cu
9595
source_hsolver/kernels/rocm/dngvd_op.hip.cu
9696
source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu
@@ -99,10 +99,10 @@ if(USE_ROCM)
9999
# source_psi/kernels/rocm/memory_op.hip.cu
100100
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
106106
source_base/kernels/rocm/math_kernel_op.hip.cu
107107
source_base/kernels/rocm/math_kernel_op_vec.hip.cu
108108
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:
222222

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
227227

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: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -46,16 +46,16 @@ VPATH=./src_global:\
4646
./source_hamilt/module_surchem:\
4747
./source_hamilt/module_xc:\
4848
./source_hamilt/module_xc/kernels:\
49-
./source_pw/hamilt_pwdft:\
50-
./source_pw/hamilt_ofdft:\
51-
./source_pw/hamilt_stodft:\
52-
./source_pw/hamilt_pwdft/operator_pw:\
53-
./source_pw/hamilt_pwdft/kernels:\
54-
./source_pw/hamilt_pwdft/module_exx_helper:\
55-
./source_pw/hamilt_stodft/kernels:\
49+
./source_pw/module_pwdft:\
50+
./source_pw/module_ofdft:\
51+
./source_pw/module_stodft:\
52+
./source_pw/module_pwdft/operator_pw:\
53+
./source_pw/module_pwdft/kernels:\
54+
./source_pw/module_pwdft/module_exx_helper:\
55+
./source_pw/module_stodft/kernels:\
5656
./source_lcao/module_hcontainer:\
5757
./source_lcao/hamilt_lcaodft:\
58-
./source_lcao/module_tddft:\
58+
./source_lcao/module_rt:\
5959
./source_lcao/module_deepks:\
6060
./source_lcao/module_dftu:\
6161
./source_lcao/module_deltaspin:\

‎source/module_lr/lr_spectrum.h‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -5,7 +5,7 @@
55
#include "source_estate/module_dm/density_matrix.h"
66
#include "module_lr/utils/lr_util.h"
77
#include "source_basis/module_nao/two_center_bundle.h"
8-
#include "source_lcao/module_tddft/td_current.h"
8+
#include "source_lcao/module_rt/td_current.h"
99
namespace LR
1010
{
1111
template<typename T>

‎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 @@
99
// #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"
1414

1515
inline double conj(double a) { return a; }

‎source/module_lr/potentials/pot_hxc_lrtd.cpp‎

Lines changed: 1 addition & 1 deletion
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

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -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##_;

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