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5 files changed

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-108
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‎source/module_rdmft/cal_V_rdmft.cpp‎

Lines changed: 8 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -5,10 +5,17 @@
55

66
#include "rdmft.h"
77
#include "module_rdmft/rdmft_tools.h"
8-
98
#include "module_psi/psi.h"
109
#include "module_elecstate/module_dm/cal_dm_psi.h"
1110

11+
#ifdef __EXX
12+
#include "module_ri/RI_2D_Comm.h"
13+
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
14+
#endif
15+
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h"
16+
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h"
17+
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h"
18+
1219
namespace rdmft
1320
{
1421

‎source/module_rdmft/rdmft.cpp‎

Lines changed: 4 additions & 31 deletions
Original file line numberDiff line numberDiff line change
@@ -2,18 +2,14 @@
22
// Author: Jingang Han
33
// DATE : 2024-03-11
44
//==========================================================
5+
56
#include "rdmft.h"
67
#include "module_rdmft/rdmft_tools.h"
7-
8-
#include "module_base/blas_connector.h"
9-
#include "module_base/scalapack_connector.h"
108
#include "module_base/timer.h"
11-
// #include "module_psi/psi.h"
129
#include "module_hamilt_pw/hamilt_pwdft/global.h"
13-
14-
// #include "module_elecstate/module_dm/cal_dm_psi.h"
10+
#include "module_base/parallel_reduce.h"
1511
#include "module_cell/module_symmetry/symmetry.h"
16-
// #include "module_hamilt_general/module_xc/xc_functional.h"
12+
1713

1814
#include <iostream>
1915
#include <cmath>
@@ -22,28 +18,6 @@
2218
#include <sstream>
2319
#include <algorithm>
2420

25-
// used by class Veff_rdmft
26-
//#include "veff_lcao.h"
27-
//#include "module_base/timer.h"
28-
// #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h"
29-
// #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
30-
#include "module_base/tool_title.h"
31-
#include "module_hamilt_general/module_xc/xc_functional.h"
32-
#include "module_elecstate/potentials/H_Hartree_pw.h"
33-
#include "module_elecstate/potentials/pot_local.h"
34-
#include "module_elecstate/potentials/pot_xc.h"
35-
#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
36-
#include "module_elecstate/elecstate_lcao.h"
37-
38-
// for test use dgemm_
39-
#include "module_base/matrix.h"
40-
#include "module_base/blas_connector.h"
41-
42-
#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" //test
43-
44-
// #include "module_elecstate/module_charge/symmetry_rho.h"
45-
46-
4721

4822

4923
namespace rdmft
@@ -151,7 +125,6 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
151125
HR_dft_XC = new hamilt::HContainer<TR>(*ucell, ParaV);
152126
// HR_local = new hamilt::HContainer<TR>(*ucell, ParaV);
153127

154-
// set zero ( std::vector, ModuleBase::matrix will automatically be set to zero )
155128
wfc.zero_out();
156129
occNum_HamiltWfc.zero_out();
157130
H_wfc_TV.zero_out();
@@ -349,7 +322,7 @@ void RDMFT<TK, TR>::cal_Energy(const int cal_type)
349322
Parallel_Reduce::reduce_all(E_RDMFT[0]);
350323
Parallel_Reduce::reduce_all(E_RDMFT[1]);
351324

352-
Etotal = E_RDMFT[0] + E_RDMFT[1] + E_RDMFT[2] + E_Ewald + E_entropy + E_descf;
325+
this->Etotal = E_RDMFT[0] + E_RDMFT[1] + E_RDMFT[2] + E_Ewald + E_entropy + E_descf;
353326

354327
// temp
355328
E_RDMFT[3] = E_RDMFT[0] + E_RDMFT[1] + E_RDMFT[2];

‎source/module_rdmft/rdmft.h‎

Lines changed: 7 additions & 32 deletions
Original file line numberDiff line numberDiff line change
@@ -5,55 +5,30 @@
55
#ifndef RDMFT_H
66
#define RDMFT_H
77

8-
// #include "module_rdmft/rdmft_tools.h"
98

109
#include "module_parameter/parameter.h"
11-
10+
#include "module_hamilt_pw/hamilt_pwdft/global.h"
1211
#include "module_psi/psi.h"
1312
#include "module_base/matrix.h"
14-
#include "module_cell/module_neighbor/sltk_grid_driver.h"
13+
14+
#include "module_basis/module_ao/parallel_2d.h"
15+
#include "module_basis/module_ao/parallel_orbitals.h"
1516
#include "module_cell/unitcell.h"
1617
#include "module_hamilt_lcao/module_gint/gint_gamma.h"
1718
#include "module_hamilt_lcao/module_gint/gint_k.h"
18-
#include "module_elecstate/potentials/potential_new.h"
19-
#include "module_base/blas_connector.h"
20-
#include "module_base/scalapack_connector.h"
21-
#include "module_basis/module_ao/parallel_2d.h"
22-
#include "module_basis/module_ao/parallel_orbitals.h"
23-
#include "module_hamilt_pw/hamilt_pwdft/global.h"
24-
#include "module_base/parallel_reduce.h"
25-
#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
26-
2719
#include "module_basis/module_ao/ORB_read.h"
2820
#include "module_basis/module_nao/two_center_bundle.h"
2921

30-
#include "module_hamilt_general/operator.h"
31-
#include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
3222
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
33-
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h"
34-
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h"
35-
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h"
36-
23+
#include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
24+
#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
3725

38-
// used by Exx&LRI
3926
#ifdef __EXX
4027
#include "module_ri/Exx_LRI.h"
41-
#include "module_ri/RI_2D_Comm.h"
42-
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
4328
#include "module_ri/module_exx_symmetry/symmetry_rotation.h"
44-
#endif
45-
4629
// there are some operator reload to print data in different formats
4730
#include "module_ri/test_code/test_function.h"
48-
49-
// used by class Veff_rdmft
50-
#include "module_base/timer.h"
51-
#include "module_elecstate/potentials/potential_new.h"
52-
#include "module_elecstate/potentials/H_Hartree_pw.h"
53-
#include "module_elecstate/potentials/pot_local.h"
54-
#include "module_elecstate/potentials/pot_xc.h"
55-
#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
56-
31+
#endif
5732

5833
#include <iostream>
5934
#include <type_traits>

‎source/module_rdmft/rdmft_tools.cpp‎

Lines changed: 6 additions & 29 deletions
Original file line numberDiff line numberDiff line change
@@ -2,51 +2,28 @@
22
// Author: Jingang Han
33
// DATE : 2024-03-11
44
//==========================================================
5-
// #include "rdmft.h"
6-
#include "module_rdmft/rdmft_tools.h"
75

8-
#include "module_base/blas_connector.h"
9-
#include "module_base/scalapack_connector.h"
10-
#include "module_base/timer.h"
11-
#include "module_psi/psi.h"
6+
#include "module_rdmft/rdmft_tools.h"
127
#include "module_hamilt_pw/hamilt_pwdft/global.h"
13-
14-
#include "module_elecstate/module_dm/cal_dm_psi.h"
15-
16-
#include <iostream>
17-
#include <cmath>
18-
#include <complex>
19-
#include <fstream>
20-
#include <sstream>
21-
228
// used by class Veff_rdmft
23-
//#include "veff_lcao.h"
24-
//#include "module_base/timer.h"
259
#include "module_base/tool_title.h"
2610
#include "module_hamilt_general/module_xc/xc_functional.h"
2711
#include "module_elecstate/potentials/H_Hartree_pw.h"
2812
#include "module_elecstate/potentials/pot_local.h"
2913
#include "module_elecstate/potentials/pot_xc.h"
3014
#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
3115

32-
// for test use dgemm_
33-
#include "module_base/matrix.h"
34-
#include "module_base/blas_connector.h"
35-
36-
#include "module_hamilt_lcao/module_hcontainer/hcontainer.h" //test
37-
38-
39-
16+
#include <iostream>
17+
#include <cmath>
18+
#include <complex>
19+
#include <fstream>
20+
#include <sstream>
4021

4122

4223
namespace rdmft
4324
{
4425

4526

46-
47-
48-
49-
5027
template <>
5128
void conj_psi<double>(psi::Psi<double>& wfc) {}
5229

‎source/module_rdmft/rdmft_tools.h‎

Lines changed: 13 additions & 15 deletions
Original file line numberDiff line numberDiff line change
@@ -5,6 +5,7 @@
55
#ifndef RDMFT_TOOLS_H
66
#define RDMFT_TOOLS_H
77

8+
#include "module_psi/psi.h"
89
#include "module_base/matrix.h"
910
#include "module_cell/module_neighbor/sltk_grid_driver.h"
1011
#include "module_cell/unitcell.h"
@@ -15,29 +16,22 @@
1516
#include "module_base/scalapack_connector.h"
1617
#include "module_basis/module_ao/parallel_2d.h"
1718
#include "module_basis/module_ao/parallel_orbitals.h"
18-
#include "module_hamilt_pw/hamilt_pwdft/global.h"
1919
#include "module_base/parallel_reduce.h"
20+
#include "module_hamilt_pw/hamilt_pwdft/global.h"
2021
#include "module_elecstate/module_dm/cal_dm_psi.h"
2122
#include "module_elecstate/module_dm/density_matrix.h"
2223

23-
#include "module_hamilt_general/operator.h"
2424
#include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
25+
#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
2526
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
26-
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
27-
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/ekinetic_new.h"
28-
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/nonlocal_new.h"
29-
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h"
3027

31-
#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
3228

33-
// used by Exx&LRI
3429
#ifdef __EXX
3530
#include "module_ri/RI_2D_Comm.h"
3631
#include "module_ri/Exx_LRI.h"
37-
#endif
38-
3932
// there are some operator reload to print data in different formats
4033
#include "module_ri/test_code/test_function.h"
34+
#endif
4135

4236
#include <iostream>
4337
#include <type_traits>
@@ -240,9 +234,11 @@ void add_psi(const Parallel_Orbitals* ParaV,
240234

241235
}
242236

243-
244-
//! occNum_wfcHwfc = occNum*wfcHwfc + occNum_wfcHwfc
245-
//! When symbol = 0, 1, 2, 3, 4, occNum = occNum, 0.5*occNum, g(occNum), 0.5*g(occNum), d_g(occNum)/d_occNum respectively. Default symbol=0.
237+
/**
238+
* @brief occNum_wfcHwfc = occNum*wfcHwfc + occNum_wfcHwfc
239+
* @param symbol: When symbol = 0, 1, 2, 3, 4, occNum = occNum, 0.5*occNum, g(occNum), 0.5*g(occNum), d_g(occNum)/d_occNum respectively.
240+
* Default symbol=0.
241+
*/
246242
void occNum_Mul_wfcHwfc(const ModuleBase::matrix& occ_number,
247243
const ModuleBase::matrix& wfcHwfc,
248244
ModuleBase::matrix& occNum_wfcHwfc,
@@ -251,8 +247,10 @@ void occNum_Mul_wfcHwfc(const ModuleBase::matrix& occ_number,
251247
const double alpha = 1.0);
252248

253249

254-
//! Default symbol = 0 for the gradient of Etotal with respect to occupancy
255-
//! symbol = 1 for the relevant calculation of Etotal
250+
/**
251+
* @brief Default symbol = 0 for the gradient of Etotal with respect to occupancy,
252+
* symbol = 1 for the relevant calculation of Etotal
253+
*/
256254
void add_occNum(const K_Vectors& kv,
257255
const ModuleBase::matrix& occ_number,
258256
const ModuleBase::matrix& wfcHwfc_TV_in,

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