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author
wenfei-li
committed
gint : removed unnecessary code
1 parent 37d5c4e commit e39dae4

14 files changed

+193
-1235
lines changed

‎source/src_lcao/CMakeLists.txt‎

Lines changed: 0 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -12,7 +12,6 @@ list(APPEND objects
1212
FORCE_gamma_edm.cpp
1313
FORCE_gamma_tvnl.cpp
1414
FORCE_gamma_vl.cpp
15-
FORCE_gamma_vl_new.cpp
1615
FORCE_k.cpp
1716
LCAO_diago.cpp
1817
LCAO_evolve.cpp
@@ -34,7 +33,6 @@ list(APPEND objects
3433
gint_gamma_common.cpp
3534
gint_gamma_env.cpp
3635
gint_gamma_fvl.cpp
37-
gint_gamma_fvl_new.cpp
3836
gint_gamma_mull.cpp
3937
gint_gamma_rho.cpp
4038
gint_gamma_vl.cpp

‎source/src_lcao/FORCE_gamma.cpp‎

Lines changed: 1 addition & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -51,8 +51,7 @@ void Force_LCAO_gamma::ftable_gamma (
5151
this->cal_ftvnl_dphi(loc.dm_gamma, isforce, isstress, ftvnl_dphi, stvnl_dphi);
5252
this->calFvnlDbeta(loc.dm_gamma, isforce, isstress, fvnl_dbeta, svnl_dbeta, GlobalV::vnl_method);
5353

54-
//this->cal_fvl_dphi(loc.dm_gamma, isforce, isstress, fvl_dphi, svl_dphi);
55-
this->cal_fvl_dphi_new(loc.DM, isforce, isstress, fvl_dphi, svl_dphi);
54+
this->cal_fvl_dphi(loc.DM, isforce, isstress, fvl_dphi, svl_dphi);
5655

5756
//caoyu add for DeePKS
5857
#ifdef __DEEPKS

‎source/src_lcao/FORCE_gamma.h‎

Lines changed: 0 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -115,20 +115,6 @@ class Force_LCAO_gamma
115115
// forces related to local pseudopotentials
116116
//-------------------------------------------
117117
void cal_fvl_dphi(
118-
ModuleBase::matrix& dm2d,
119-
const bool isforce,
120-
const bool isstress,
121-
ModuleBase::matrix& fvl_dphi,
122-
ModuleBase::matrix& svl_dphi);
123-
124-
void cal_fvl_dphi(
125-
const std::vector<ModuleBase::matrix> &dm2d,
126-
const bool isforce,
127-
const bool isstress,
128-
ModuleBase::matrix& fvl_dphi,
129-
ModuleBase::matrix& svl_dphi);
130-
131-
void cal_fvl_dphi_new(
132118
double*** DM_in,
133119
const bool isforce,
134120
const bool isstress,

‎source/src_lcao/FORCE_gamma_vl.cpp‎

Lines changed: 7 additions & 223 deletions
Original file line numberDiff line numberDiff line change
@@ -3,255 +3,39 @@
33
#include "../module_base/timer.h"
44

55
void Force_LCAO_gamma::cal_fvl_dphi(
6-
ModuleBase::matrix& dm2d,
6+
double*** DM_in,
77
const bool isforce,
88
const bool isstress,
99
ModuleBase::matrix& fvl_dphi,
1010
ModuleBase::matrix& svl_dphi)
1111
{
1212
ModuleBase::TITLE("Force_LCAO_gamma","cal_fvl_dphi");
1313
ModuleBase::timer::tick("Force_LCAO_gamma","cal_fvl_dphi");
14-
15-
if(isforce)
16-
{
17-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_x, this->ParaV->nloc);
18-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_y, this->ParaV->nloc);
19-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_z, this->ParaV->nloc);
20-
}
21-
if(isstress)
22-
{
23-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_11, this->ParaV->nloc);
24-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_12, this->ParaV->nloc);
25-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_13, this->ParaV->nloc);
26-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_22, this->ParaV->nloc);
27-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_23, this->ParaV->nloc);
28-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_33, this->ParaV->nloc);
29-
}
30-
31-
32-
double* tmpDHx = new double[this->ParaV->nloc];
33-
double* tmpDHy = new double[this->ParaV->nloc];
34-
double* tmpDHz = new double[this->ParaV->nloc];
35-
ModuleBase::GlobalFunc::ZEROS( tmpDHx, this->ParaV->nloc );
36-
ModuleBase::GlobalFunc::ZEROS( tmpDHy, this->ParaV->nloc );
37-
ModuleBase::GlobalFunc::ZEROS( tmpDHz, this->ParaV->nloc );
38-
for(int i=0; i<this->ParaV->nloc; ++i)
39-
{
40-
tmpDHx[i] = this->UHM->LM->DHloc_fixed_x[i];
41-
tmpDHy[i] = this->UHM->LM->DHloc_fixed_y[i];
42-
tmpDHz[i] = this->UHM->LM->DHloc_fixed_z[i];
43-
}
44-
45-
//calculate dVL
46-
//calculate <dphi | VL | phi>
47-
48-
// mohan add 2021, needs reconstruction!!!
4914
int istep = 1;
5015
GlobalC::pot.init_pot(istep, GlobalC::pw.strucFac);
51-
16+
fvl_dphi.zero_out();
17+
svl_dphi.zero_out();
5218
for(int is=0; is<GlobalV::NSPIN; ++is)
5319
{
5420
GlobalV::CURRENT_SPIN = is;
55-
56-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_x, this->ParaV->nloc);
57-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_y, this->ParaV->nloc);
58-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_z, this->ParaV->nloc);
59-
6021
for(int ir=0; ir<GlobalC::pw.nrxx; ++ir)
6122
{
6223
GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir);
6324
}
6425

65-
this->UHM->GG.cal_force(GlobalC::pot.vr_eff1);
66-
67-
for(int i=0; i<GlobalV::NLOCAL; i++)
68-
{
69-
const int iat = GlobalC::ucell.iwt2iat[i];
70-
for(int j=0; j<GlobalV::NLOCAL; j++)
71-
{
72-
//const int iat2 = GlobalC::ucell.iwt2iat[j];
73-
const int mu = this->ParaV->trace_loc_row[j];
74-
const int nu = this->ParaV->trace_loc_col[i];
75-
if (mu >= 0 && nu >= 0 )
76-
{
77-
const int index = mu * this->ParaV->ncol + nu;
78-
//contribution from deriv of AO's in T+VNL term
79-
80-
double dm2d2 = 2.0 * dm2d(is, index);
26+
this->UHM->GG.cal_force(DM_in[is], GlobalC::pot.vr_eff1, fvl_dphi, svl_dphi, isforce, isstress);
27+
}
8128

82-
if(isforce)
83-
{
84-
fvl_dphi(iat,0) -= dm2d2 * ( this->UHM->LM->DHloc_fixed_x[index] + tmpDHx[index] );
85-
fvl_dphi(iat,1) -= dm2d2 * ( this->UHM->LM->DHloc_fixed_y[index] + tmpDHy[index] );
86-
fvl_dphi(iat,2) -= dm2d2 * ( this->UHM->LM->DHloc_fixed_z[index] + tmpDHz[index] );
87-
}
88-
if(isstress)
89-
{
90-
svl_dphi(0,0) += dm2d2 * this->UHM->LM->DHloc_fixed_11[index];
91-
svl_dphi(0,1) += dm2d2 * this->UHM->LM->DHloc_fixed_12[index];
92-
svl_dphi(0,2) += dm2d2 * this->UHM->LM->DHloc_fixed_13[index];
93-
svl_dphi(1,1) += dm2d2 * this->UHM->LM->DHloc_fixed_22[index];
94-
svl_dphi(1,2) += dm2d2 * this->UHM->LM->DHloc_fixed_23[index];
95-
svl_dphi(2,2) += dm2d2 * this->UHM->LM->DHloc_fixed_33[index];
96-
}
97-
}
98-
}
99-
}
100-
} // end spin
10129
if(isstress)
10230
{
10331
for(int i=0;i<3;i++)
10432
{
10533
for(int j=0;j<3;j++)
10634
{
10735
if(i<j) svl_dphi(j,i) = svl_dphi(i,j);
108-
svl_dphi(i,j) /= GlobalC::ucell.omega;
36+
svl_dphi(i,j) /= -GlobalC::ucell.omega;
10937
}
11038
}
11139
}
112-
113-
delete[] tmpDHx;
114-
delete[] tmpDHy;
115-
delete[] tmpDHz;
116-
117-
118-
ModuleBase::timer::tick("Force_LCAO_gamma","cal_fvl_dphi");
119-
return;
120-
}
121-
122-
123-
124-
void Force_LCAO_gamma::cal_fvl_dphi(
125-
const std::vector<ModuleBase::matrix> &dm2d,
126-
const bool isforce,
127-
const bool isstress,
128-
ModuleBase::matrix& fvl_dphi,
129-
ModuleBase::matrix& svl_dphi)
130-
{
131-
ModuleBase::TITLE("Force_LCAO_gamma","cal_fvl_dphi");
13240
ModuleBase::timer::tick("Force_LCAO_gamma","cal_fvl_dphi");
133-
134-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_x, this->ParaV->nloc);
135-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_y, this->ParaV->nloc);
136-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_z, this->ParaV->nloc);
137-
if(GlobalV::CAL_STRESS)
138-
{
139-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_11, this->ParaV->nloc);
140-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_12, this->ParaV->nloc);
141-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_13, this->ParaV->nloc);
142-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_22, this->ParaV->nloc);
143-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_23, this->ParaV->nloc);
144-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_33, this->ParaV->nloc);
145-
}
146-
147-
148-
double* tmpDHx = new double[this->ParaV->nloc];
149-
double* tmpDHy = new double[this->ParaV->nloc];
150-
double* tmpDHz = new double[this->ParaV->nloc];
151-
ModuleBase::GlobalFunc::ZEROS( tmpDHx, this->ParaV->nloc );
152-
ModuleBase::GlobalFunc::ZEROS( tmpDHy, this->ParaV->nloc );
153-
ModuleBase::GlobalFunc::ZEROS( tmpDHz, this->ParaV->nloc );
154-
for(int i=0; i<this->ParaV->nloc; ++i)
155-
{
156-
tmpDHx[i] = this->UHM->LM->DHloc_fixed_x[i];
157-
tmpDHy[i] = this->UHM->LM->DHloc_fixed_y[i];
158-
tmpDHz[i] = this->UHM->LM->DHloc_fixed_z[i];
159-
//std::cout << " this->UHM->LM->DHloc_fixed_x=" << this->UHM->LM->DHloc_fixed_x[i] << std::endl;
160-
//std::cout << " this->UHM->LM->DHloc_fixed_y=" << this->UHM->LM->DHloc_fixed_y[i] << std::endl;
161-
//std::cout << " this->UHM->LM->DHloc_fixed_z=" << this->UHM->LM->DHloc_fixed_z[i] << std::endl;
162-
}
163-
164-
//calculate dVL
165-
//calculate <dphi | VL | phi>
166-
167-
int istep = 1;
168-
GlobalC::pot.init_pot(istep, GlobalC::pw.strucFac);
169-
170-
for(int is=0; is<GlobalV::NSPIN; ++is)
171-
{
172-
GlobalV::CURRENT_SPIN = is;
173-
174-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_x, this->ParaV->nloc);
175-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_y, this->ParaV->nloc);
176-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_z, this->ParaV->nloc);
177-
if(GlobalV::CAL_STRESS)
178-
{
179-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_11, this->ParaV->nloc);
180-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_12, this->ParaV->nloc);
181-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_13, this->ParaV->nloc);
182-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_22, this->ParaV->nloc);
183-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_23, this->ParaV->nloc);
184-
ModuleBase::GlobalFunc::ZEROS (this->UHM->LM->DHloc_fixed_33, this->ParaV->nloc);
185-
}
186-
for(int ir=0; ir<GlobalC::pw.nrxx; ++ir)
187-
{
188-
GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir);
189-
}
190-
191-
//should not be set zero if VNA is used.
192-
//ModuleBase::GlobalFunc::ZEROS(this->UHM->LM->DHloc_fixed_x,this->ParaV->nloc);
193-
//ModuleBase::GlobalFunc::ZEROS(this->UHM->LM->DHloc_fixed_y,this->ParaV->nloc);
194-
//ModuleBase::GlobalFunc::ZEROS(this->UHM->LM->DHloc_fixed_z,this->ParaV->nloc);
195-
this->UHM->GG.cal_force(GlobalC::pot.vr_eff1);
196-
197-
for(int i=0; i<GlobalV::NLOCAL; i++)
198-
{
199-
const int iat = GlobalC::ucell.iwt2iat[i];
200-
for(int j=0; j<GlobalV::NLOCAL; j++)
201-
{
202-
//const int iat2 = GlobalC::ucell.iwt2iat[j];
203-
const int mu = this->ParaV->trace_loc_row[j];
204-
const int nu = this->ParaV->trace_loc_col[i];
205-
if (mu >= 0 && nu >= 0 )
206-
{
207-
const int index = mu * this->ParaV->ncol + nu;
208-
//contribution from deriv of AO's in T+VNL term
209-
210-
double dm2d2 = 2.0 * dm2d[is](nu, mu);
211-
212-
if(isforce)
213-
{
214-
fvl_dphi(iat,0) -= dm2d2 * ( this->UHM->LM->DHloc_fixed_x[index] + tmpDHx[index] );
215-
fvl_dphi(iat,1) -= dm2d2 * ( this->UHM->LM->DHloc_fixed_y[index] + tmpDHy[index] );
216-
fvl_dphi(iat,2) -= dm2d2 * ( this->UHM->LM->DHloc_fixed_z[index] + tmpDHz[index] );
217-
}
218-
if(isstress)
219-
{
220-
svl_dphi(0,0) += dm2d2 * this->UHM->LM->DHloc_fixed_11[index];
221-
svl_dphi(0,1) += dm2d2 * this->UHM->LM->DHloc_fixed_12[index];
222-
svl_dphi(0,2) += dm2d2 * this->UHM->LM->DHloc_fixed_13[index];
223-
svl_dphi(1,1) += dm2d2 * this->UHM->LM->DHloc_fixed_22[index];
224-
svl_dphi(1,2) += dm2d2 * this->UHM->LM->DHloc_fixed_23[index];
225-
svl_dphi(2,2) += dm2d2 * this->UHM->LM->DHloc_fixed_33[index];
226-
}
227-
//std::cout << std::setw(5) << iat << std::setw(5) << iat2
228-
//<< std::setw(5) << mu << std::setw(5) << nu
229-
//<< std::setw(15) << this->UHM->LM->DHloc_fixed_z[index] << std::endl;
230-
}
231-
}
232-
}
233-
234-
//std::cout << "fvl_dphi:" << std::endl;
235-
//for(int iat=0; iat<GlobalC::ucell.nat; ++iat)
236-
//{
237-
//std::cout << std::setw(5) << iat << std::setw(15) << fvl_dphi[iat][0]
238-
//<< std::setw(15) << fvl_dphi[iat][1]
239-
//<< std::setw(15) << fvl_dphi[iat][2] << std::endl;
240-
//}
241-
242-
} // end spin
243-
// test mohan tmp
244-
//test_gamma(this->UHM->LM->DHloc_fixed_x,"this->UHM->LM->DHloc_fixed_x");
245-
246-
if(isstress)
247-
{
248-
StressTools::stress_fill(1.0, GlobalC::ucell.omega, svl_dphi);
249-
}
250-
251-
delete[] tmpDHx;
252-
delete[] tmpDHy;
253-
delete[] tmpDHz;
254-
255-
ModuleBase::timer::tick("Force_LCAO_gamma", "cal_fvl_dphi");
256-
return;
257-
}
41+
}

‎source/src_lcao/FORCE_gamma_vl_new.cpp‎

Lines changed: 0 additions & 41 deletions
This file was deleted.

‎source/src_lcao/LCAO_hamilt.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -37,7 +37,7 @@ void LCAO_Hamilt::set_lcao_matrices(void)
3737
{
3838
// mohan add 2012-03-29
3939
// calculate the grid integration of 'Vl' matrix for gamma algorithms.
40-
this->GG.prepare(GlobalC::ucell.latvec, GlobalC::ucell.lat0, this->LM);
40+
this->GG.prepare(GlobalC::ucell.latvec, GlobalC::ucell.lat0);
4141

4242
// calulate the 'S', 'T' and 'Vnl' matrix for gamma algorithms.
4343
this->calculate_STNR_gamma();
@@ -87,7 +87,7 @@ void LCAO_Hamilt::calculate_Hgamma( const int &ik , vector<ModuleBase::matrix> d
8787
// calculate the 'Vl' matrix using gamma-algorithms.
8888
if(GlobalV::VL_IN_H)
8989
{
90-
this->GG.cal_vlocal(GlobalC::pot.vr_eff1);
90+
this->GG.cal_vlocal(GlobalC::pot.vr_eff1, *this->LM);
9191

9292
#ifdef __MPI //liyuanbo 2022/2/23
9393
// Peize Lin add 2016-12-03

‎source/src_lcao/gint_gamma.h‎

Lines changed: 2 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -28,14 +28,13 @@ class Gint_Gamma : public Grid_Base_Beta
2828
~Gint_Gamma();
2929

3030
// (1) calculate the H matrix in terms of effective potentials
31-
void cal_vlocal( const double*const vlocal);
31+
void cal_vlocal( const double*const vlocal, LCAO_Matrix &lm);
3232

3333
// (2) calculate charge density
3434
double cal_rho(double*** DM_in);
3535

3636
// (3) calcualte the forces related to grid
37-
void cal_force( const double*const vlocal);
38-
void cal_force_new(double** DM_in, const double*const vlocal,
37+
void cal_force(double** DM_in, const double*const vlocal,
3938
ModuleBase::matrix& force, ModuleBase::matrix& stress,
4039
const bool is_force, const bool is_stress);
4140

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