Skip to content

Commit 5cc6367

Browse files
mohanchenmohanchen
committed
add setup_dm in module_dm
1 parent 79b2508 commit 5cc6367

File tree

5 files changed

+116
-72
lines changed

5 files changed

+116
-72
lines changed

‎source/Makefile.Objects‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -253,6 +253,7 @@ OBJS_ELECSTAT=elecstate.o\
253253

254254
OBJS_ELECSTAT_LCAO=elecstate_lcao.o\
255255
elecstate_lcao_cal_tau.o\
256+
setup_dm.o\
256257
density_matrix.o\
257258
density_matrix_io.o\
258259
cal_dm_psi.o\

‎source/source_esolver/esolver_ks_lcao.cpp‎

Lines changed: 27 additions & 72 deletions
Original file line numberDiff line numberDiff line change
@@ -1,26 +1,15 @@
11
#include "esolver_ks_lcao.h"
22

3-
//#include "source_base/formatter.h"
43
#include "source_base/global_variable.h"
54
#include "source_base/tool_title.h"
65
#include "source_estate/elecstate_tools.h"
76

87
#include "source_estate/module_dm/cal_dm_psi.h"
98
#include "source_lcao/module_deltaspin/spin_constrain.h"
109
#include "source_lcao/module_dftu/dftu.h"
11-
//#include "source_io/berryphase.h"
1210
#include "source_io/cube_io.h"
13-
//#include "source_io/io_npz.h"
14-
//#include "source_io/output_dmk.h"
1511
#include "source_io/output_log.h"
16-
//#include "source_io/output_mat_sparse.h"
17-
//#include "source_io/output_mulliken.h"
18-
//#include "source_io/output_sk.h"
1912
#include "source_io/read_wfc_nao.h"
20-
//#include "source_io/to_qo.h"
21-
//#include "source_io/to_wannier90_lcao.h"
22-
//#include "source_io/to_wannier90_lcao_in_pw.h"
23-
//#include "source_io/write_HS.h"
2413
#include "source_io/write_elecstat_pot.h"
2514
#include "source_io/module_parameter/parameter.h"
2615

@@ -60,10 +49,10 @@
6049
#include "source_lcao/module_gint/temp_gint/gint_info.h"
6150

6251
#include "source_estate/module_charge/chgmixing.h" // use charge mixing, mohan add 20251006
52+
#include "source_estate/module_dm/setup_dm.h" // setup dm from electronic wave functions
6353
#include "source_io/ctrl_runner_lcao.h" // use ctrl_runner_lcao()
6454
#include "source_io/ctrl_iter_lcao.h" // use ctrl_iter_lcao()
6555

66-
6756
namespace ModuleESolver
6857
{
6958

@@ -164,12 +153,8 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
164153
if (inp.init_wfc == "file" && inp.esolver_type != "tddft")
165154
{
166155
if (!ModuleIO::read_wfc_nao(PARAM.globalv.global_readin_dir,
167-
this->pv,
168-
*(this->psi),
169-
this->pelec,
170-
this->pelec->klist->ik2iktot,
171-
this->pelec->klist->get_nkstot(),
172-
inp.nspin))
156+
this->pv, *(this->psi), this->pelec, this->pelec->klist->ik2iktot,
157+
this->pelec->klist->get_nkstot(), inp.nspin))
173158
{
174159
ModuleBase::WARNING_QUIT("ESolver_KS_LCAO", "read electronic wave functions failed");
175160
}
@@ -409,60 +394,35 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
409394
// call iter_init() of ESolver_KS
410395
ESolver_KS<TK>::iter_init(ucell, istep, iter);
411396

412-
elecstate::DensityMatrix<TK, double>* dm
413-
= dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM();
397+
// cast pointers
398+
399+
auto* estate = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec);
400+
401+
if(!estate)
402+
{
403+
ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::iter_init","pelec does not exist");
404+
}
405+
406+
elecstate::DensityMatrix<TK, double>* dm = estate->get_DM();
414407

415408
module_charge::chgmixing_ks_lcao(iter, this->p_chgmix, dm->get_DMR_pointer(1)->get_nnr(), PARAM.inp);
416409

417410
// mohan update 2012-06-05
418-
this->pelec->f_en.deband_harris = this->pelec->cal_delta_eband(ucell);
411+
estate->f_en.deband_harris = estate->cal_delta_eband(ucell);
419412

420-
// first need to calculate the weight according to
421-
// electrons number.
422413
if (istep == 0 && PARAM.inp.init_wfc == "file")
423-
{
424-
int exx_two_level_step = 0;
414+
{
415+
int exx_two_level_step = 0;
425416
#ifdef __EXX
426-
if (GlobalC::exx_info.info_global.cal_exx)
427-
{
428-
// the following steps are only needed in the first outer exx loop
429-
exx_two_level_step
430-
= GlobalC::exx_info.info_ri.real_number ? this->exd->two_level_step : this->exc->two_level_step;
431-
}
417+
if (GlobalC::exx_info.info_global.cal_exx)
418+
{
419+
// the following steps are only needed in the first outer exx loop
420+
exx_two_level_step
421+
= GlobalC::exx_info.info_ri.real_number ? this->exd->two_level_step : this->exc->two_level_step;
422+
}
432423
#endif
433-
if (iter == 1 && exx_two_level_step == 0)
434-
{
435-
std::cout << " WAVEFUN -> CHARGE " << std::endl;
436-
437-
// calculate the density matrix using read in wave functions
438-
// and then calculate the charge density on grid.
439-
440-
this->pelec->skip_weights = true;
441-
elecstate::calculate_weights(this->pelec->ekb,
442-
this->pelec->wg,
443-
this->pelec->klist,
444-
this->pelec->eferm,
445-
this->pelec->f_en,
446-
this->pelec->nelec_spin,
447-
this->pelec->skip_weights);
448-
449-
auto _pelec = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec);
450-
elecstate::calEBand(_pelec->ekb, _pelec->wg, _pelec->f_en);
451-
elecstate::cal_dm_psi(_pelec->DM->get_paraV_pointer(), _pelec->wg, *this->psi, *(_pelec->DM));
452-
_pelec->DM->cal_DMR();
453-
454-
this->pelec->psiToRho(*this->psi);
455-
this->pelec->skip_weights = false;
456-
457-
elecstate::cal_ux(ucell);
458-
459-
//! update the potentials by using new electron charge density
460-
this->pelec->pot->update_from_charge(&this->chr, &ucell);
461-
462-
//! compute the correction energy for metals
463-
this->pelec->f_en.descf = this->pelec->cal_delta_escf();
464-
}
465-
}
424+
elecstate::setup_dm<TK>(ucell, estate, this->psi, this->chr, iter, exx_two_level_step);
425+
}
466426

467427
#ifdef __EXX
468428
// calculate exact-exchange
@@ -523,7 +483,7 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2rho_single(UnitCell& ucell, int istep, int
523483
{
524484
ModuleBase::TITLE("ESolver_KS_LCAO", "hamilt2rho_single");
525485

526-
// i1) reset energy
486+
// 1) reset energy
527487
this->pelec->f_en.eband = 0.0;
528488
this->pelec->f_en.demet = 0.0;
529489
bool skip_charge = PARAM.inp.calculation == "nscf" ? true : false;
@@ -618,7 +578,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
618578

619579
const std::vector<std::vector<TK>>& dm_vec = estate->get_DM()->get_DMK_vector();
620580

621-
622581
// 1) calculate the local occupation number matrix and energy correction in DFT+U
623582
if (PARAM.inp.dft_plus_u)
624583
{
@@ -628,12 +587,8 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
628587
{
629588
if (GlobalC::dftu.omc != 2)
630589
{
631-
ModuleDFTU::dftu_cal_occup_m(iter,
632-
ucell,
633-
dm_vec,
634-
this->kv,
635-
this->p_chgmix->get_mixing_beta(),
636-
hamilt_lcao);
590+
ModuleDFTU::dftu_cal_occup_m(iter, ucell, dm_vec, this->kv,
591+
this->p_chgmix->get_mixing_beta(), hamilt_lcao);
637592
}
638593
GlobalC::dftu.cal_energy_correction(ucell, istep);
639594
}

‎source/source_estate/CMakeLists.txt‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -46,6 +46,7 @@ if(ENABLE_LCAO)
4646
elecstate_lcao.cpp
4747
elecstate_lcao_cal_tau.cpp
4848
module_pot/H_TDDFT_pw.cpp
49+
module_dm/setup_dm.cpp
4950
module_dm/density_matrix.cpp
5051
module_dm/density_matrix_io.cpp
5152
module_dm/cal_dm_psi.cpp

‎source/source_estate/module_dm/setup_dm.cpp‎

Lines changed: 65 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,65 @@
1+
#include "source_estate/module_dm/setup_dm.h"
2+
#include "source_estate/module_dm/cal_dm_psi.h"
3+
#include "source_estate/elecstate_tools.h"
4+
#include "source_estate/cal_ux.h"
5+
6+
template <typename TK>
7+
void elecstate::setup_dm(UnitCell& ucell,
8+
elecstate::ElecStateLCAO<TK>* pelec,
9+
psi::Psi<TK>* psi,
10+
Charge &chr,
11+
const int iter,
12+
const int exx_two_level_step)
13+
{
14+
ModuleBase::TITLE("elecstate", "setup_dm");
15+
16+
if (iter == 1 && exx_two_level_step == 0)
17+
{
18+
std::cout << " WAVEFUN -> CHARGE " << std::endl;
19+
20+
// calculate the density matrix using read in wave functions
21+
// and then calculate the charge density on grid.
22+
23+
pelec->skip_weights = true;
24+
elecstate::calculate_weights(pelec->ekb,
25+
pelec->wg,
26+
pelec->klist,
27+
pelec->eferm,
28+
pelec->f_en,
29+
pelec->nelec_spin,
30+
pelec->skip_weights);
31+
32+
elecstate::calEBand(pelec->ekb, pelec->wg, pelec->f_en);
33+
elecstate::cal_dm_psi(pelec->DM->get_paraV_pointer(), pelec->wg, *psi, *(pelec->DM));
34+
pelec->DM->cal_DMR();
35+
36+
pelec->psiToRho(*psi);
37+
pelec->skip_weights = false;
38+
39+
elecstate::cal_ux(ucell);
40+
41+
//! update the potentials by using new electron charge density
42+
pelec->pot->update_from_charge(&chr, &ucell);
43+
44+
//! compute the correction energy for metals
45+
pelec->f_en.descf = pelec->cal_delta_escf();
46+
}
47+
48+
return;
49+
}
50+
51+
52+
template void elecstate::setup_dm<double>(UnitCell& ucell,
53+
elecstate::ElecStateLCAO<double>* pelec,
54+
psi::Psi<double>* psi,
55+
Charge &chr,
56+
const int iter,
57+
const int exx_two_level_step);
58+
59+
template void elecstate::setup_dm<std::complex<double>>(UnitCell& ucell,
60+
elecstate::ElecStateLCAO<std::complex<double>>* pelec,
61+
psi::Psi<std::complex<double>>* psi,
62+
Charge &chr,
63+
const int iter,
64+
const int exx_two_level_step);
65+

‎source/source_estate/module_dm/setup_dm.h‎

Lines changed: 22 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,22 @@
1+
#ifndef SETUP_DM_H
2+
#define SETUP_DM_H
3+
4+
#include "source_cell/unitcell.h" // use unitcell
5+
#include "source_estate/elecstate_lcao.h"// use ElecStateLCAO
6+
#include "source_psi/psi.h" // use electronic wave functions
7+
#include "source_estate/module_charge/charge.h" // use charge
8+
9+
namespace elecstate
10+
{
11+
12+
template <typename TK>
13+
void setup_dm(UnitCell& ucell,
14+
ElecStateLCAO<TK>* pelec,
15+
psi::Psi<TK>* psi,
16+
Charge &chr,
17+
const int iter,
18+
const int exx_two_level_step);
19+
20+
}
21+
22+
#endif

0 commit comments

Comments
 (0)