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ErjieWuErjieWu
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Refactor: replace nlm_save and nlm_save_k in DeePKS by psialpha.
1 parent 0eaa9af commit f221f80

20 files changed

+1662
-1911
lines changed

‎source/Makefile.Objects‎

Lines changed: 1 addition & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -189,8 +189,7 @@ OBJS_CELL=atom_pseudo.o\
189189
check_atomic_stru.o\
190190

191191
OBJS_DEEPKS=LCAO_deepks.o\
192-
deepks_fgamma.o\
193-
deepks_fk.o\
192+
deepks_force.o\
194193
LCAO_deepks_odelta.o\
195194
LCAO_deepks_io.o\
196195
LCAO_deepks_mpi.o\

‎source/module_esolver/lcao_before_scf.cpp‎

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -210,6 +210,8 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
210210
if (PARAM.globalv.deepks_setorb)
211211
{
212212
const Parallel_Orbitals* pv = &this->pv;
213+
// allocate <psi(0)|alpha(R)>, psialpha is different every ion step, so it is allocated here
214+
GlobalC::ld.allocate_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
213215
// build and save <psi(0)|alpha(R)> at beginning
214216
GlobalC::ld.build_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, *(two_center_bundle_.overlap_orb_alpha));
215217

‎source/module_esolver/lcao_others.cpp‎

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -216,6 +216,8 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
216216
if (PARAM.globalv.deepks_setorb)
217217
{
218218
const Parallel_Orbitals* pv = &this->pv;
219+
// allocate <psi(0)|alpha(R)>, psialpha is different every ion step, so it is allocated here
220+
GlobalC::ld.allocate_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
219221
// build and save <psi(0)|alpha(R)> at beginning
220222
GlobalC::ld.build_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, *(two_center_bundle_.overlap_orb_alpha));
221223

‎source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp‎

Lines changed: 10 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -511,7 +511,14 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
511511
{
512512
const std::vector<std::vector<double>>& dm_gamma
513513
= dynamic_cast<const elecstate::ElecStateLCAO<double>*>(pelec)->get_DM()->get_DMK_vector();
514-
GlobalC::ld.cal_gdmx(dm_gamma, ucell, orb, gd, kv.get_nks(), kv.kvec_d, isstress);
514+
GlobalC::ld.cal_gdmx(dm_gamma,
515+
ucell,
516+
orb,
517+
gd,
518+
kv.get_nks(),
519+
kv.kvec_d,
520+
GlobalC::ld.psialpha,
521+
isstress);
515522
}
516523
else
517524
{
@@ -520,7 +527,8 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
520527
->get_DM()
521528
->get_DMK_vector();
522529

523-
GlobalC::ld.cal_gdmx(dm_k, ucell, orb, gd, kv.get_nks(), kv.kvec_d, isstress);
530+
GlobalC::ld
531+
.cal_gdmx(dm_k, ucell, orb, gd, kv.get_nks(), kv.kvec_d, GlobalC::ld.psialpha, isstress);
524532
}
525533
if (PARAM.inp.deepks_out_unittest)
526534
{

‎source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp‎

Lines changed: 69 additions & 49 deletions
Original file line numberDiff line numberDiff line change
@@ -1,19 +1,19 @@
11
#include "FORCE.h"
22
#include "module_base/memory.h"
3-
#include "module_parameter/parameter.h"
43
#include "module_base/parallel_reduce.h"
54
#include "module_base/timer.h"
65
#include "module_cell/module_neighbor/sltk_grid_driver.h"
76
#include "module_hamilt_pw/hamilt_pwdft/global.h"
7+
#include "module_parameter/parameter.h"
88
#ifdef __DEEPKS
99
#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" //caoyu add for deepks on 20210813
1010
#include "module_hamilt_lcao/module_deepks/LCAO_deepks_io.h"
1111
#endif
1212
#include "module_cell/module_neighbor/sltk_grid_driver.h" //GridD
1313
#include "module_elecstate/elecstate_lcao.h"
1414
#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
15-
#include "module_io/write_HS.h"
1615
#include "module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h"
16+
#include "module_io/write_HS.h"
1717

1818
template <>
1919
void Force_LCAO<double>::allocate(const UnitCell& ucell,
@@ -147,28 +147,28 @@ void Force_LCAO<double>::finish_ftable(ForceStressArrays& fsr)
147147
return;
148148
}
149149

150-
//template <>
151-
//void Force_LCAO<double>::test(Parallel_Orbitals& pv, double* mm, const std::string& name)
150+
// template <>
151+
// void Force_LCAO<double>::test(Parallel_Orbitals& pv, double* mm, const std::string& name)
152152
//{
153-
// std::cout << "\n PRINT " << name << std::endl;
154-
// std::cout << std::setprecision(6) << std::endl;
155-
// for (int i = 0; i < PARAM.globalv.nlocal; i++)
156-
// {
157-
// for (int j = 0; j < PARAM.globalv.nlocal; j++)
158-
// {
159-
// if (std::abs(mm[i * PARAM.globalv.nlocal + j]) > 1.0e-5)
160-
// {
161-
// std::cout << std::setw(12) << mm[i * PARAM.globalv.nlocal + j];
162-
// }
163-
// else
164-
// {
165-
// std::cout << std::setw(12) << "0";
166-
// }
167-
// }
168-
// std::cout << std::endl;
169-
// }
170-
// return;
171-
//}
153+
// std::cout << "\n PRINT " << name << std::endl;
154+
// std::cout << std::setprecision(6) << std::endl;
155+
// for (int i = 0; i < PARAM.globalv.nlocal; i++)
156+
// {
157+
// for (int j = 0; j < PARAM.globalv.nlocal; j++)
158+
// {
159+
// if (std::abs(mm[i * PARAM.globalv.nlocal + j]) > 1.0e-5)
160+
// {
161+
// std::cout << std::setw(12) << mm[i * PARAM.globalv.nlocal + j];
162+
// }
163+
// else
164+
// {
165+
// std::cout << std::setw(12) << "0";
166+
// }
167+
// }
168+
// std::cout << std::endl;
169+
// }
170+
// return;
171+
// }
172172

173173
// be called in force_lo.cpp
174174
template <>
@@ -210,20 +210,40 @@ void Force_LCAO<double>::ftable(const bool isforce,
210210
// allocate DHloc_fixed_x, DHloc_fixed_y, DHloc_fixed_z
211211
this->allocate(ucell, gd, pv, fsr, two_center_bundle, orb);
212212

213-
const double* dSx[3] = { fsr.DSloc_x, fsr.DSloc_y, fsr.DSloc_z };
214-
const double* dSxy[6] = { fsr.DSloc_11, fsr.DSloc_12, fsr.DSloc_13, fsr.DSloc_22, fsr.DSloc_23, fsr.DSloc_33 };
213+
const double* dSx[3] = {fsr.DSloc_x, fsr.DSloc_y, fsr.DSloc_z};
214+
const double* dSxy[6] = {fsr.DSloc_11, fsr.DSloc_12, fsr.DSloc_13, fsr.DSloc_22, fsr.DSloc_23, fsr.DSloc_33};
215215
// calculate the force related to 'energy density matrix'.
216-
PulayForceStress::cal_pulay_fs(foverlap, soverlap,
216+
PulayForceStress::cal_pulay_fs(
217+
foverlap,
218+
soverlap,
217219
this->cal_edm(pelec, *psi, *dm, *kv, pv, PARAM.inp.nspin, PARAM.inp.nbands, ucell, *ra),
218-
ucell, pv, dSx, dSxy, isforce, isstress);
219-
220-
const double* dHx[3] = { fsr.DHloc_fixed_x, fsr.DHloc_fixed_y, fsr.DHloc_fixed_z };
221-
const double* dHxy[6] = { fsr.DHloc_fixed_11, fsr.DHloc_fixed_12, fsr.DHloc_fixed_13, fsr.DHloc_fixed_22, fsr.DHloc_fixed_23, fsr.DHloc_fixed_33 };
222-
//tvnl_dphi
220+
ucell,
221+
pv,
222+
dSx,
223+
dSxy,
224+
isforce,
225+
isstress);
226+
227+
const double* dHx[3] = {fsr.DHloc_fixed_x, fsr.DHloc_fixed_y, fsr.DHloc_fixed_z};
228+
const double* dHxy[6] = {fsr.DHloc_fixed_11,
229+
fsr.DHloc_fixed_12,
230+
fsr.DHloc_fixed_13,
231+
fsr.DHloc_fixed_22,
232+
fsr.DHloc_fixed_23,
233+
fsr.DHloc_fixed_33};
234+
// tvnl_dphi
223235
PulayForceStress::cal_pulay_fs(ftvnl_dphi, stvnl_dphi, *dm, ucell, pv, dHx, dHxy, isforce, isstress);
224236

225237
// vl_dphi
226-
PulayForceStress::cal_pulay_fs(fvl_dphi, svl_dphi, *dm, ucell, pelec->pot, gint, isforce, isstress, false/*reset dm to gint*/);
238+
PulayForceStress::cal_pulay_fs(fvl_dphi,
239+
svl_dphi,
240+
*dm,
241+
ucell,
242+
pelec->pot,
243+
gint,
244+
isforce,
245+
isstress,
246+
false /*reset dm to gint*/);
227247

228248
#ifdef __DEEPKS
229249
if (PARAM.inp.deepks_scf)
@@ -237,21 +257,21 @@ void Force_LCAO<double>::ftable(const bool isforce,
237257

238258
GlobalC::ld.cal_gedm(ucell.nat);
239259

240-
const int nks=1;
241-
DeePKS_domain::cal_f_delta_gamma(dm_gamma,
242-
ucell,
243-
orb,
244-
gd,
245-
*this->ParaV,
246-
GlobalC::ld.lmaxd,
247-
nks,
248-
kv->kvec_d,
249-
GlobalC::ld.nlm_save,
250-
GlobalC::ld.gedm,
251-
GlobalC::ld.inl_index,
252-
GlobalC::ld.F_delta,
253-
isstress,
254-
svnl_dalpha);
260+
const int nks = 1;
261+
DeePKS_domain::cal_f_delta<double>(dm_gamma,
262+
ucell,
263+
orb,
264+
gd,
265+
*this->ParaV,
266+
GlobalC::ld.lmaxd,
267+
nks,
268+
kv->kvec_d,
269+
GlobalC::ld.psialpha,
270+
GlobalC::ld.gedm,
271+
GlobalC::ld.inl_index,
272+
GlobalC::ld.F_delta,
273+
isstress,
274+
svnl_dalpha);
255275

256276
#ifdef __MPI
257277
Parallel_Reduce::reduce_all(GlobalC::ld.F_delta.c, GlobalC::ld.F_delta.nr * GlobalC::ld.F_delta.nc);
@@ -265,15 +285,15 @@ void Force_LCAO<double>::ftable(const bool isforce,
265285
if (PARAM.inp.deepks_out_unittest)
266286
{
267287
const int nks = 1; // 1 for gamma-only
268-
LCAO_deepks_io::print_dm(nks, PARAM.globalv.nlocal, this->ParaV->nrow, dm_gamma);
288+
LCAO_deepks_io::print_dm(nks, PARAM.globalv.nlocal, this->ParaV->nrow, dm_gamma);
269289

270290
GlobalC::ld.check_projected_dm();
271291

272292
GlobalC::ld.check_descriptor(ucell, PARAM.globalv.global_out_dir);
273293

274294
GlobalC::ld.check_gedm();
275295

276-
GlobalC::ld.cal_e_delta_band(dm_gamma,nks);
296+
GlobalC::ld.cal_e_delta_band(dm_gamma, nks);
277297

278298
std::ofstream ofs("E_delta_bands.dat");
279299
ofs << std::setprecision(10) << GlobalC::ld.e_delta_band;

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