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mohanchenmohanchen
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remove some MLALGO
1 parent dc0c960 commit 80f9d3d

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8 files changed

+60
-207
lines changed

8 files changed

+60
-207
lines changed

‎source/source_esolver/esolver_double_xc.cpp‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -6,7 +6,6 @@
66
#include "source_lcao/module_deepks/LCAO_deepks.h"
77
#include "source_lcao/module_deepks/LCAO_deepks_interface.h"
88
#endif
9-
//-----force& stress-------------------
109
#include "source_lcao/FORCE_STRESS.h"
1110

1211
//-----HSolver ElecState Hamilt--------

‎source/source_io/berryphase.h‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4,7 +4,6 @@
44
#ifdef __LCAO
55
#include "unk_overlap_lcao.h"
66
#endif
7-
//#include "source_basis/module_pw/pw_basis.h"
87
#include "source_basis/module_pw/pw_basis_k.h"
98
#include "source_cell/klist.h"
109
#include "source_psi/psi.h"

‎source/source_lcao/FORCE.h‎

Lines changed: 2 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -13,6 +13,7 @@
1313
#include "source_lcao/module_gint/gint_gamma.h"
1414
#include "source_lcao/module_gint/gint_k.h"
1515
#include "source_psi/psi.h"
16+
#include "source_lcao/setup_deepks.h"
1617

1718
#ifndef TGINT_H
1819
#define TGINT_H
@@ -63,11 +64,9 @@ class Force_LCAO
6364
ModuleBase::matrix& stvnl_dphi,
6465
ModuleBase::matrix& svnl_dbeta,
6566
ModuleBase::matrix& svl_dphi,
66-
#ifdef __MLALGO
6767
ModuleBase::matrix& fvnl_dalpha,
6868
ModuleBase::matrix& svnl_dalpha,
69-
LCAO_Deepks<T>& ld,
70-
#endif
69+
Setup_DeePKS<T>& deepks,
7170
typename TGint<T>::type& gint,
7271
const TwoCenterBundle& two_center_bundle,
7372
const LCAO_Orbitals& orb,

‎source/source_lcao/FORCE_STRESS.cpp‎

Lines changed: 40 additions & 166 deletions
Original file line numberDiff line numberDiff line change
@@ -86,28 +86,18 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
8686
if (isforce)
8787
{
8888
fcs.create(nat, 3);
89-
foverlap.create(nat, 3);
90-
ftvnl_dphi.create(nat, 3);
91-
fvnl_dbeta.create(nat, 3);
92-
fvl_dvl.create(nat, 3);
93-
fewalds.create(nat, 3);
94-
fcc.create(nat, 3);
95-
fscc.create(nat, 3);
89+
foverlap.create(nat, 3); // overlap force
90+
ftvnl_dphi.create(nat, 3); // pulay force of NAO
91+
fvnl_dbeta.create(nat, 3); // pulay force of non-local projectors
92+
fvl_dvl.create(nat, 3); // force from local potentials
93+
fewalds.create(nat, 3); // Ewald force
94+
fcc.create(nat, 3); // force due to core correction
95+
fscc.create(nat, 3); // force due to self-consistent field
9696
fvnl_dalpha.create(nat, 3); // deepks
9797

9898
// calculate basic terms in Force, same method with PW base
99-
this->calForcePwPart(ucell,
100-
fvl_dvl,
101-
fewalds,
102-
fcc,
103-
fscc,
104-
pelec->f_en.etxc,
105-
pelec->vnew,
106-
pelec->vnew_exist,
107-
pelec->charge,
108-
rhopw,
109-
locpp,
110-
sf);
99+
this->calForcePwPart(ucell, fvl_dvl, fewalds, fcc, fscc, pelec->f_en.etxc,
100+
pelec->vnew, pelec->vnew_exist, pelec->charge, rhopw, locpp, sf);
111101
}
112102

113103
// total stress : ModuleBase::matrix scs
@@ -139,63 +129,30 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
139129
svnl_dalpha.create(3, 3);
140130

141131
// calculate basic terms in Stress, similar method with PW base
142-
this->calStressPwPart(ucell,
143-
sigmadvl,
144-
sigmahar,
145-
sigmaewa,
146-
sigmacc,
147-
sigmaxc,
148-
pelec->f_en.etxc,
149-
pelec->charge,
150-
rhopw,
151-
locpp,
152-
sf);
132+
this->calStressPwPart(ucell, sigmadvl, sigmahar, sigmaewa, sigmacc,
133+
sigmaxc, pelec->f_en.etxc, pelec->charge, rhopw, locpp, sf);
153134
}
154135

155136
//! atomic forces from integration (4 terms)
156-
this->integral_part(PARAM.globalv.gamma_only_local,
157-
isforce,
158-
isstress,
159-
ucell,
160-
gd,
161-
fsr,
162-
pelec,
163-
psi,
164-
foverlap,
165-
ftvnl_dphi,
166-
fvnl_dbeta,
167-
fvl_dphi,
168-
soverlap,
169-
stvnl_dphi,
170-
svnl_dbeta,
171-
svl_dphi,
172-
#ifdef __MLALGO
173-
fvnl_dalpha,
174-
svnl_dalpha,
175-
deepks.ld,
176-
#endif
177-
gint_gamma,
178-
gint_k,
179-
two_center_bundle,
180-
orb,
181-
pv,
182-
kv);
137+
this->integral_part(PARAM.globalv.gamma_only_local, isforce, isstress,
138+
ucell, gd, fsr, pelec, psi, foverlap, ftvnl_dphi,
139+
fvnl_dbeta, fvl_dphi, soverlap, stvnl_dphi, svnl_dbeta,
140+
svl_dphi, fvnl_dalpha, svnl_dalpha, deepks, gint_gamma,
141+
gint_k, two_center_bundle, orb, pv, kv);
142+
183143
// calculate force and stress for Nonlocal part
184144
if (PARAM.inp.nspin == 1 || PARAM.inp.nspin == 2)
185145
{
186146
hamilt::NonlocalNew<hamilt::OperatorLCAO<T, double>> tmp_nonlocal(nullptr,
187-
kv.kvec_d,
188-
nullptr,
189-
&ucell,
190-
orb.cutoffs(),
191-
&gd,
192-
two_center_bundle.overlap_orb_beta.get());
147+
kv.kvec_d, nullptr, &ucell, orb.cutoffs(), &gd, two_center_bundle.overlap_orb_beta.get());
193148

194149
const auto* dm_p = dynamic_cast<const elecstate::ElecStateLCAO<T>*>(pelec)->get_DM();
150+
195151
if (PARAM.inp.nspin == 2)
196152
{
197153
const_cast<elecstate::DensityMatrix<T, double>*>(dm_p)->switch_dmr(1);
198154
}
155+
199156
const hamilt::HContainer<double>* dmr = dm_p->get_DMR_pointer(1);
200157
tmp_nonlocal.cal_force_stress(isforce, isstress, dmr, fvnl_dbeta, svnl_dbeta);
201158
if (PARAM.inp.nspin == 2)
@@ -206,12 +163,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
206163
else if (PARAM.inp.nspin == 4)
207164
{
208165
hamilt::NonlocalNew<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>> tmp_nonlocal(
209-
nullptr,
210-
kv.kvec_d,
211-
nullptr,
212-
&ucell,
213-
orb.cutoffs(),
214-
&gd,
166+
nullptr, kv.kvec_d, nullptr, &ucell, orb.cutoffs(), &gd,
215167
two_center_bundle.overlap_orb_beta.get());
216168

217169
// calculate temporary complex DMR for nonlocal force&stress
@@ -777,11 +729,9 @@ void Force_Stress_LCAO<double>::integral_part(const bool isGammaOnly,
777729
ModuleBase::matrix& stvnl_dphi,
778730
ModuleBase::matrix& svnl_dbeta,
779731
ModuleBase::matrix& svl_dphi,
780-
#if __MLALGO
781732
ModuleBase::matrix& fvnl_dalpha,
782733
ModuleBase::matrix& svnl_dalpha,
783-
LCAO_Deepks<double>& ld,
784-
#endif
734+
Setup_DeePKS<double>& deepks,
785735
Gint_Gamma& gint_gamma, // mohan add 2024-04-01
786736
Gint_k& gint_k, // mohan add 2024-04-01
787737
const TwoCenterBundle& two_center_bundle,
@@ -790,30 +740,11 @@ void Force_Stress_LCAO<double>::integral_part(const bool isGammaOnly,
790740
const K_Vectors& kv)
791741
{
792742

793-
flk.ftable(isforce,
794-
isstress,
795-
fsr, // mohan add 2024-06-15
796-
ucell,
797-
gd,
798-
psi,
799-
pelec,
800-
foverlap,
801-
ftvnl_dphi,
802-
fvnl_dbeta,
803-
fvl_dphi,
804-
soverlap,
805-
stvnl_dphi,
806-
svnl_dbeta,
807-
svl_dphi,
808-
#if __MLALGO
809-
fvnl_dalpha,
810-
svnl_dalpha,
811-
ld,
812-
#endif
813-
gint_gamma,
814-
two_center_bundle,
815-
orb,
816-
pv);
743+
flk.ftable(isforce, isstress, fsr, ucell, gd, psi, pelec,
744+
foverlap, ftvnl_dphi, fvnl_dbeta, fvl_dphi,
745+
soverlap, stvnl_dphi, svnl_dbeta, svl_dphi,
746+
fvnl_dalpha, svnl_dalpha, deepks, gint_gamma,
747+
two_center_bundle, orb, pv);
817748
return;
818749
}
819750

@@ -834,44 +765,21 @@ void Force_Stress_LCAO<std::complex<double>>::integral_part(const bool isGammaOn
834765
ModuleBase::matrix& stvnl_dphi,
835766
ModuleBase::matrix& svnl_dbeta,
836767
ModuleBase::matrix& svl_dphi,
837-
#if __MLALGO
838768
ModuleBase::matrix& fvnl_dalpha,
839769
ModuleBase::matrix& svnl_dalpha,
840-
LCAO_Deepks<std::complex<double>>& ld,
841-
#endif
770+
Setup_DeePKS<std::complex<double>>& deepks,
842771
Gint_Gamma& gint_gamma,
843772
Gint_k& gint_k,
844773
const TwoCenterBundle& two_center_bundle,
845774
const LCAO_Orbitals& orb,
846775
const Parallel_Orbitals& pv,
847776
const K_Vectors& kv)
848777
{
849-
flk.ftable(isforce,
850-
isstress,
851-
fsr, // mohan add 2024-06-16
852-
ucell,
853-
gd,
854-
psi,
855-
pelec,
856-
foverlap,
857-
ftvnl_dphi,
858-
fvnl_dbeta,
859-
fvl_dphi,
860-
soverlap,
861-
stvnl_dphi,
862-
svnl_dbeta,
863-
svl_dphi,
864-
#if __MLALGO
865-
fvnl_dalpha,
866-
svnl_dalpha,
867-
ld,
868-
#endif
869-
gint_k,
870-
two_center_bundle,
871-
orb,
872-
pv,
873-
&kv,
874-
this->RA);
778+
flk.ftable(isforce, isstress, fsr, ucell, gd, psi, pelec,
779+
foverlap, ftvnl_dphi, fvnl_dbeta, fvl_dphi,
780+
soverlap, stvnl_dphi, svnl_dbeta, svl_dphi,
781+
fvnl_dalpha, svnl_dalpha, deepks, gint_k,
782+
two_center_bundle, orb, pv, &kv, this->RA);
875783
return;
876784
}
877785

@@ -890,30 +798,20 @@ void Force_Stress_LCAO<T>::calStressPwPart(UnitCell& ucell,
890798
const Structure_Factor& sf)
891799
{
892800
ModuleBase::TITLE("Force_Stress_LCAO", "calStressPwPart");
893-
//--------------------------------------------------------
801+
894802
// local pseudopotential stress:
895-
// use charge density; plane wave; local pseudopotential;
896-
//--------------------------------------------------------
897803
sc_pw.stress_loc(ucell, sigmadvl, rhopw, locpp.vloc, &sf, 0, chr);
898804

899-
//--------------------------------------------------------
900805
// hartree term
901-
//--------------------------------------------------------
902806
sc_pw.stress_har(ucell, sigmahar, rhopw, 0, chr);
903807

904-
//--------------------------------------------------------
905808
// ewald stress: use plane wave only.
906-
//--------------------------------------------------------
907809
sc_pw.stress_ewa(ucell, sigmaewa, rhopw, 0); // remain problem
908810

909-
//--------------------------------------------------------
910811
// stress due to core correlation.
911-
//--------------------------------------------------------
912812
sc_pw.stress_cc(sigmacc, rhopw, ucell, &sf, 0, locpp.numeric, chr);
913813

914-
//--------------------------------------------------------
915814
// stress due to self-consistent charge.
916-
//--------------------------------------------------------
917815
for (int i = 0; i < 3; i++)
918816
{
919817
sigmaxc(i, i) = -etxc / ucell.omega;
@@ -932,21 +830,9 @@ void Force_Stress_LCAO<T>::forceSymmetry(const UnitCell& ucell, ModuleBase::matr
932830
double d1, d2, d3;
933831
for (int iat = 0; iat < ucell.nat; iat++)
934832
{
935-
ModuleBase::Mathzone::Cartesian_to_Direct(fcs(iat, 0),
936-
fcs(iat, 1),
937-
fcs(iat, 2),
938-
ucell.a1.x,
939-
ucell.a1.y,
940-
ucell.a1.z,
941-
ucell.a2.x,
942-
ucell.a2.y,
943-
ucell.a2.z,
944-
ucell.a3.x,
945-
ucell.a3.y,
946-
ucell.a3.z,
947-
d1,
948-
d2,
949-
d3);
833+
ModuleBase::Mathzone::Cartesian_to_Direct(fcs(iat, 0), fcs(iat, 1), fcs(iat, 2),
834+
ucell.a1.x, ucell.a1.y, ucell.a1.z, ucell.a2.x, ucell.a2.y, ucell.a2.z,
835+
ucell.a3.x, ucell.a3.y, ucell.a3.z, d1, d2, d3);
950836

951837
fcs(iat, 0) = d1;
952838
fcs(iat, 1) = d2;
@@ -955,21 +841,9 @@ void Force_Stress_LCAO<T>::forceSymmetry(const UnitCell& ucell, ModuleBase::matr
955841
symm->symmetrize_vec3_nat(fcs.c);
956842
for (int iat = 0; iat < ucell.nat; iat++)
957843
{
958-
ModuleBase::Mathzone::Direct_to_Cartesian(fcs(iat, 0),
959-
fcs(iat, 1),
960-
fcs(iat, 2),
961-
ucell.a1.x,
962-
ucell.a1.y,
963-
ucell.a1.z,
964-
ucell.a2.x,
965-
ucell.a2.y,
966-
ucell.a2.z,
967-
ucell.a3.x,
968-
ucell.a3.y,
969-
ucell.a3.z,
970-
d1,
971-
d2,
972-
d3);
844+
ModuleBase::Mathzone::Direct_to_Cartesian(fcs(iat, 0), fcs(iat, 1), fcs(iat, 2),
845+
ucell.a1.x, ucell.a1.y, ucell.a1.z, ucell.a2.x, ucell.a2.y, ucell.a2.z,
846+
ucell.a3.x, ucell.a3.y, ucell.a3.z, d1, d2, d3);
973847

974848
fcs(iat, 0) = d1;
975849
fcs(iat, 1) = d2;

‎source/source_lcao/FORCE_STRESS.h‎

Lines changed: 1 addition & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -93,11 +93,9 @@ class Force_Stress_LCAO
9393
ModuleBase::matrix& stvnl_dphi,
9494
ModuleBase::matrix& svnl_dbeta,
9595
ModuleBase::matrix& svl_dphi,
96-
#if __MLALGO
9796
ModuleBase::matrix& fvnl_dalpha,
9897
ModuleBase::matrix& svnl_dalpha,
99-
LCAO_Deepks<T>& ld,
100-
#endif
98+
Setup_DeePKS<T>& deepks,
10199
Gint_Gamma& gint_gamma,
102100
Gint_k& gint_k,
103101
const TwoCenterBundle& two_center_bundle,

‎source/source_lcao/FORCE_gamma.cpp‎

Lines changed: 5 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -167,11 +167,9 @@ void Force_LCAO<double>::ftable(const bool isforce,
167167
ModuleBase::matrix& stvnl_dphi,
168168
ModuleBase::matrix& svnl_dbeta,
169169
ModuleBase::matrix& svl_dphi,
170-
#ifdef __MLALGO
171170
ModuleBase::matrix& fvnl_dalpha,
172171
ModuleBase::matrix& svnl_dalpha,
173-
LCAO_Deepks<double>& ld,
174-
#endif
172+
Setup_DeePKS<double>& deepks,
175173
TGint<double>::type& gint,
176174
const TwoCenterBundle& two_center_bundle,
177175
const LCAO_Orbitals& orb,
@@ -232,16 +230,16 @@ void Force_LCAO<double>::ftable(const bool isforce,
232230
{
233231
// No need to update E_delta here since it have been done in LCAO_Deepks_Interface in after_scf
234232
const int nks = 1;
235-
DeePKS_domain::cal_f_delta<double>(ld.dm_r,
233+
DeePKS_domain::cal_f_delta<double>(deepks.ld.dm_r,
236234
ucell,
237235
orb,
238236
gd,
239237
*this->ParaV,
240238
nks,
241239
kv->kvec_d,
242-
ld.phialpha,
243-
ld.gedm,
244-
ld.inl_index,
240+
deepks.ld.phialpha,
241+
deepks.ld.gedm,
242+
deepks.ld.inl_index,
245243
fvnl_dalpha,
246244
isstress,
247245
svnl_dalpha);

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