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ErjieWuErjieWu
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Simplify force.
1 parent 8b777a2 commit 83df3b7

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7 files changed

+9
-12
lines changed

7 files changed

+9
-12
lines changed

‎source/source_lcao/FORCE_gamma.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -231,10 +231,10 @@ void Force_LCAO<double>::ftable(const bool isforce,
231231
gd,
232232
*this->ParaV,
233233
nks,
234+
deepks.ld.deepks_param,
234235
kv->kvec_d,
235236
deepks.ld.phialpha,
236237
deepks.ld.gedm,
237-
deepks.ld.deepks_param.inl_index,
238238
fvnl_dalpha,
239239
isstress,
240240
svnl_dalpha);

‎source/source_lcao/FORCE_k.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -257,10 +257,10 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
257257
gd,
258258
pv,
259259
kv->get_nks(),
260+
deepks.ld.deepks_param,
260261
kv->kvec_d,
261262
deepks.ld.phialpha,
262263
deepks.ld.gedm,
263-
deepks.ld.deepks_param.inl_index,
264264
fvnl_dalpha,
265265
isstress,
266266
svnl_dalpha);

‎source/source_lcao/module_deepks/deepks_force.cpp‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -17,10 +17,10 @@ void DeePKS_domain::cal_f_delta(const hamilt::HContainer<double>* dmr,
1717
const Grid_Driver& GridD,
1818
const Parallel_Orbitals& pv,
1919
const int nks,
20+
const DeePKS_Param& deepks_param,
2021
const std::vector<ModuleBase::Vector3<double>>& kvec_d,
2122
std::vector<hamilt::HContainer<double>*> phialpha,
2223
double** gedm,
23-
ModuleBase::IntArray* inl_index,
2424
ModuleBase::matrix& f_delta,
2525
const bool isstress,
2626
ModuleBase::matrix& svnl_dalpha)
@@ -139,7 +139,7 @@ void DeePKS_domain::cal_f_delta(const hamilt::HContainer<double>* dmr,
139139
{
140140
for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0)
141141
{
142-
const int inl = inl_index[T0](I0, L0, N0);
142+
const int inl = deepks_param.inl_index[T0](I0, L0, N0);
143143
const int nm = 2 * L0 + 1;
144144
for (int m1 = 0; m1 < nm; ++m1)
145145
{
@@ -269,10 +269,10 @@ template void DeePKS_domain::cal_f_delta<double>(const hamilt::HContainer<double
269269
const Grid_Driver& GridD,
270270
const Parallel_Orbitals& pv,
271271
const int nks,
272+
const DeePKS_Param& deepks_param,
272273
const std::vector<ModuleBase::Vector3<double>>& kvec_d,
273274
std::vector<hamilt::HContainer<double>*> phialpha,
274275
double** gedm,
275-
ModuleBase::IntArray* inl_index,
276276
ModuleBase::matrix& f_delta,
277277
const bool isstress,
278278
ModuleBase::matrix& svnl_dalpha);
@@ -283,10 +283,10 @@ template void DeePKS_domain::cal_f_delta<std::complex<double>>(const hamilt::HCo
283283
const Grid_Driver& GridD,
284284
const Parallel_Orbitals& pv,
285285
const int nks,
286+
const DeePKS_Param& deepks_param,
286287
const std::vector<ModuleBase::Vector3<double>>& kvec_d,
287288
std::vector<hamilt::HContainer<double>*> phialpha,
288289
double** gedm,
289-
ModuleBase::IntArray* inl_index,
290290
ModuleBase::matrix& f_delta,
291291
const bool isstress,
292292
ModuleBase::matrix& svnl_dalpha);

‎source/source_lcao/module_deepks/deepks_force.h‎

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -3,6 +3,7 @@
33

44
#ifdef __MLALGO
55

6+
#include "deepks_param.h"
67
#include "source_base/complexmatrix.h"
78
#include "source_base/intarray.h"
89
#include "source_base/matrix.h"
@@ -31,10 +32,10 @@ void cal_f_delta(const hamilt::HContainer<double>* dmr,
3132
const Grid_Driver& GridD,
3233
const Parallel_Orbitals& pv,
3334
const int nks,
35+
const DeePKS_Param& deepks_param,
3436
const std::vector<ModuleBase::Vector3<double>>& kvec_d,
3537
std::vector<hamilt::HContainer<double>*> phialpha,
3638
double** gedm,
37-
ModuleBase::IntArray* inl_index,
3839
ModuleBase::matrix& f_delta,
3940
const bool isstress,
4041
ModuleBase::matrix& svnl_dalpha);

‎source/source_lcao/module_deepks/deepks_orbital.cpp‎

Lines changed: 0 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -9,7 +9,6 @@
99
template <typename TK, typename TH>
1010
void DeePKS_domain::cal_o_delta(const std::vector<TH>& dm_hl,
1111
const std::vector<std::vector<TK>>& h_delta,
12-
// std::vector<double>& o_delta,
1312
ModuleBase::matrix& o_delta,
1413
const Parallel_Orbitals& pv,
1514
const int nks,
@@ -58,7 +57,6 @@ void DeePKS_domain::cal_o_delta(const std::vector<TH>& dm_hl,
5857

5958
template void DeePKS_domain::cal_o_delta<double, ModuleBase::matrix>(const std::vector<ModuleBase::matrix>& dm_hl,
6059
const std::vector<std::vector<double>>& h_delta,
61-
// std::vector<double>& o_delta,
6260
ModuleBase::matrix& o_delta,
6361
const Parallel_Orbitals& pv,
6462
const int nks,
@@ -67,7 +65,6 @@ template void DeePKS_domain::cal_o_delta<double, ModuleBase::matrix>(const std::
6765
template void DeePKS_domain::cal_o_delta<std::complex<double>, ModuleBase::ComplexMatrix>(
6866
const std::vector<ModuleBase::ComplexMatrix>& dm_hl,
6967
const std::vector<std::vector<std::complex<double>>>& h_delta,
70-
// std::vector<double>& o_delta,
7168
ModuleBase::matrix& o_delta,
7269
const Parallel_Orbitals& pv,
7370
const int nks,

‎source/source_lcao/module_deepks/deepks_orbital.h‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -26,7 +26,6 @@ namespace DeePKS_domain
2626
template <typename TK, typename TH>
2727
void cal_o_delta(const std::vector<TH>& dm_hl,
2828
const std::vector<std::vector<TK>>& h_delta,
29-
// std::vector<double>& o_delta,
3029
ModuleBase::matrix& o_delta,
3130
const Parallel_Orbitals& pv,
3231
const int nks,

‎source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -386,10 +386,10 @@ void test_deepks<T>::check_f_delta_and_stress_delta()
386386
Test_Deepks::GridD,
387387
ParaO,
388388
nks,
389+
this->ld.deepks_param,
389390
kv.kvec_d,
390391
this->ld.phialpha,
391392
this->ld.gedm,
392-
this->ld.inl_index,
393393
fvnl_dalpha,
394394
cal_stress,
395395
svnl_dalpha);

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