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haozhihanhaozhihan
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format source/module_io/unk_overlap_pw.cpp
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2 files changed

+118
-134
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2 files changed

+118
-134
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‎source/module_hamilt_pw/hamilt_pwdft/operator_pw/velocity_pw.cpp‎

Lines changed: 0 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -49,17 +49,6 @@ void Velocity::act
4949
{
5050
ModuleBase::timer::tick("Operator", "Velocity");
5151

52-
// if (psi_in->get_ngk(this->ik) != psi_in->get_current_nbas())
53-
// {
54-
// std::cout << "op->ik : " << this->ik << std::endl;
55-
// std::cout << "get_ngk(op->ik) : " << psi_in->get_ngk(this->ik) << std::endl;
56-
// std::cout << "get_current_nbas() : " << psi_in->get_current_nbas() << std::endl;
57-
58-
// std::cout << "ik : " << this->ik << std::endl;
59-
// }
60-
61-
62-
// const int npw = psi_in->get_ngk(this->ik);
6352
const int npw = psi_in->get_current_nbas();
6453

6554
const int max_npw = psi_in->get_nbasis() / psi_in->npol;

‎source/module_io/unk_overlap_pw.cpp‎

Lines changed: 118 additions & 123 deletions
Original file line numberDiff line numberDiff line change
@@ -1,16 +1,16 @@
11
#include "unk_overlap_pw.h"
22

3-
#include "module_parameter/parameter.h"
43
#include "module_hamilt_pw/hamilt_pwdft/global.h"
4+
#include "module_parameter/parameter.h"
55

66
unkOverlap_pw::unkOverlap_pw()
77
{
8-
//GlobalV::ofs_running << "this is unkOverlap_pw()" << std::endl;
8+
// GlobalV::ofs_running << "this is unkOverlap_pw()" << std::endl;
99
}
1010

1111
unkOverlap_pw::~unkOverlap_pw()
1212
{
13-
//GlobalV::ofs_running << "this is ~unkOverlap_pw()" << std::endl;
13+
// GlobalV::ofs_running << "this is ~unkOverlap_pw()" << std::endl;
1414
}
1515

1616
std::complex<double> unkOverlap_pw::unkdotp_G(const ModulePW::PW_Basis_K* wfcpw,
@@ -20,50 +20,44 @@ std::complex<double> unkOverlap_pw::unkdotp_G(const ModulePW::PW_Basis_K* wfcpw,
2020
const int iband_R,
2121
const psi::Psi<std::complex<double>>* evc)
2222
{
23-
24-
std::complex<double> result(0.0,0.0);
25-
const int number_pw = wfcpw->npw;
26-
std::complex<double> *unk_L = new std::complex<double>[number_pw];
27-
std::complex<double> *unk_R = new std::complex<double>[number_pw];
28-
ModuleBase::GlobalFunc::ZEROS(unk_L,number_pw);
29-
ModuleBase::GlobalFunc::ZEROS(unk_R,number_pw);
30-
31-
32-
for (int igl = 0; igl < evc->get_ngk(ik_L); igl++)
33-
{
34-
unk_L[wfcpw->getigl2ig(ik_L,igl)] = evc[0](ik_L, iband_L, igl);
35-
}
36-
37-
for (int igl = 0; igl < evc->get_ngk(ik_R); igl++)
38-
{
39-
unk_R[wfcpw->getigl2ig(ik_R,igl)] = evc[0](ik_R, iband_R, igl);
40-
}
41-
42-
43-
for (int iG = 0; iG < number_pw; iG++)
44-
{
45-
46-
result = result + conj(unk_L[iG]) * unk_R[iG];
47-
48-
}
4923

24+
std::complex<double> result(0.0, 0.0);
25+
const int number_pw = wfcpw->npw;
26+
std::complex<double>* unk_L = new std::complex<double>[number_pw];
27+
std::complex<double>* unk_R = new std::complex<double>[number_pw];
28+
ModuleBase::GlobalFunc::ZEROS(unk_L, number_pw);
29+
ModuleBase::GlobalFunc::ZEROS(unk_R, number_pw);
30+
31+
for (int igl = 0; igl < evc->get_ngk(ik_L); igl++)
32+
{
33+
unk_L[wfcpw->getigl2ig(ik_L, igl)] = evc[0](ik_L, iband_L, igl);
34+
}
35+
36+
for (int igl = 0; igl < evc->get_ngk(ik_R); igl++)
37+
{
38+
unk_R[wfcpw->getigl2ig(ik_R, igl)] = evc[0](ik_R, iband_R, igl);
39+
}
40+
41+
for (int iG = 0; iG < number_pw; iG++)
42+
{
43+
44+
result = result + conj(unk_L[iG]) * unk_R[iG];
45+
}
5046

5147
#ifdef __MPI
5248
// note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1.
53-
double in_date_real = result.real();
54-
double in_date_imag = result.imag();
55-
double out_date_real = 0.0;
56-
double out_date_imag = 0.0;
57-
MPI_Allreduce(&in_date_real , &out_date_real , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD);
58-
MPI_Allreduce(&in_date_imag , &out_date_imag , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD);
59-
result = std::complex<double>(out_date_real,out_date_imag);
49+
double in_date_real = result.real();
50+
double in_date_imag = result.imag();
51+
double out_date_real = 0.0;
52+
double out_date_imag = 0.0;
53+
MPI_Allreduce(&in_date_real, &out_date_real, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
54+
MPI_Allreduce(&in_date_imag, &out_date_imag, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
55+
result = std::complex<double>(out_date_real, out_date_imag);
6056
#endif
6157

62-
delete[] unk_L;
63-
delete[] unk_R;
64-
return result;
65-
66-
58+
delete[] unk_L;
59+
delete[] unk_R;
60+
return result;
6761
}
6862

6963
std::complex<double> unkOverlap_pw::unkdotp_G0(const ModulePW::PW_Basis* rhopw,
@@ -75,24 +69,24 @@ std::complex<double> unkOverlap_pw::unkdotp_G0(const ModulePW::PW_Basis* rhopw,
7569
const psi::Psi<std::complex<double>>* evc,
7670
const ModuleBase::Vector3<double> G)
7771
{
78-
// (1) set value
79-
std::complex<double> result(0.0,0.0);
72+
// (1) set value
73+
std::complex<double> result(0.0, 0.0);
8074
std::complex<double>* psi_r = new std::complex<double>[wfcpw->nmaxgr];
8175
std::complex<double>* phase = new std::complex<double>[rhopw->nmaxgr];
8276

8377
// get the phase value in realspace
8478
for (int ig = 0; ig < rhopw->nmaxgr; ig++)
8579
{
86-
ModuleBase::Vector3<double> delta_G = rhopw->gdirect[ig] - G;
87-
if (delta_G.norm2() < 1e-10) // rhopw->gdirect[ig] == G
88-
{
89-
phase[ig] = std::complex<double>(1.0,0.0);
90-
break;
91-
}
92-
}
93-
94-
// (2) fft and get value
95-
rhopw->recip2real(phase, phase);
80+
ModuleBase::Vector3<double> delta_G = rhopw->gdirect[ig] - G;
81+
if (delta_G.norm2() < 1e-10) // rhopw->gdirect[ig] == G
82+
{
83+
phase[ig] = std::complex<double>(1.0, 0.0);
84+
break;
85+
}
86+
}
87+
88+
// (2) fft and get value
89+
rhopw->recip2real(phase, phase);
9690
wfcpw->recip2real(&evc[0](ik_L, iband_L, 0), psi_r, ik_L);
9791

9892
for (int ir = 0; ir < rhopw->nmaxgr; ir++)
@@ -110,17 +104,17 @@ std::complex<double> unkOverlap_pw::unkdotp_G0(const ModulePW::PW_Basis* rhopw,
110104

111105
#ifdef __MPI
112106
// note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1.
113-
double in_date_real = result.real();
114-
double in_date_imag = result.imag();
115-
double out_date_real = 0.0;
116-
double out_date_imag = 0.0;
117-
MPI_Allreduce(&in_date_real , &out_date_real , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD);
118-
MPI_Allreduce(&in_date_imag , &out_date_imag , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD);
119-
result = std::complex<double>(out_date_real,out_date_imag);
107+
double in_date_real = result.real();
108+
double in_date_imag = result.imag();
109+
double out_date_real = 0.0;
110+
double out_date_imag = 0.0;
111+
MPI_Allreduce(&in_date_real, &out_date_real, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
112+
MPI_Allreduce(&in_date_imag, &out_date_imag, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
113+
result = std::complex<double>(out_date_real, out_date_imag);
120114
#endif
121-
122-
delete[] psi_r;
123-
delete[] phase;
115+
116+
delete[] psi_r;
117+
delete[] phase;
124118
return result;
125119
}
126120

@@ -133,18 +127,18 @@ std::complex<double> unkOverlap_pw::unkdotp_soc_G(const ModulePW::PW_Basis_K* wf
133127
const int npwx,
134128
const psi::Psi<std::complex<double>>* evc)
135129
{
136-
137-
std::complex<double> result(0.0,0.0);
130+
131+
std::complex<double> result(0.0, 0.0);
138132
const int number_pw = wfcpw->npw;
139133
std::complex<double>* unk_L = new std::complex<double>[number_pw * PARAM.globalv.npol];
140134
std::complex<double>* unk_R = new std::complex<double>[number_pw * PARAM.globalv.npol];
141-
ModuleBase::GlobalFunc::ZEROS(unk_L,number_pw*PARAM.globalv.npol);
142-
ModuleBase::GlobalFunc::ZEROS(unk_R,number_pw*PARAM.globalv.npol);
143-
144-
for(int i = 0; i < PARAM.globalv.npol; i++)
145-
{
146-
for (int igl = 0; igl < evc->get_ngk(ik_L); igl++)
147-
{
135+
ModuleBase::GlobalFunc::ZEROS(unk_L, number_pw * PARAM.globalv.npol);
136+
ModuleBase::GlobalFunc::ZEROS(unk_R, number_pw * PARAM.globalv.npol);
137+
138+
for (int i = 0; i < PARAM.globalv.npol; i++)
139+
{
140+
for (int igl = 0; igl < evc->get_ngk(ik_L); igl++)
141+
{
148142
unk_L[wfcpw->getigl2ig(ik_L, igl) + i * number_pw] = evc[0](ik_L, iband_L, igl + i * npwx);
149143
}
150144

@@ -154,32 +148,29 @@ std::complex<double> unkOverlap_pw::unkdotp_soc_G(const ModulePW::PW_Basis_K* wf
154148
}
155149
}
156150

157-
for (int iG = 0; iG < number_pw*PARAM.globalv.npol; iG++)
158-
{
151+
for (int iG = 0; iG < number_pw * PARAM.globalv.npol; iG++)
152+
{
159153

160-
result = result + conj(unk_L[iG]) * unk_R[iG];
154+
result = result + conj(unk_L[iG]) * unk_R[iG];
155+
}
161156

162-
}
163-
164157
#ifdef __MPI
165158
// note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1.
166-
double in_date_real = result.real();
167-
double in_date_imag = result.imag();
168-
double out_date_real = 0.0;
169-
double out_date_imag = 0.0;
170-
MPI_Allreduce(&in_date_real , &out_date_real , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD);
171-
MPI_Allreduce(&in_date_imag , &out_date_imag , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD);
172-
result = std::complex<double>(out_date_real,out_date_imag);
159+
double in_date_real = result.real();
160+
double in_date_imag = result.imag();
161+
double out_date_real = 0.0;
162+
double out_date_imag = 0.0;
163+
MPI_Allreduce(&in_date_real, &out_date_real, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
164+
MPI_Allreduce(&in_date_imag, &out_date_imag, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
165+
result = std::complex<double>(out_date_real, out_date_imag);
173166
#endif
174167

175-
delete[] unk_L;
176-
delete[] unk_R;
177-
return result;
178-
179-
168+
delete[] unk_L;
169+
delete[] unk_R;
170+
return result;
180171
}
181172

182-
//here G is in direct coordinate
173+
// here G is in direct coordinate
183174
std::complex<double> unkOverlap_pw::unkdotp_soc_G0(const ModulePW::PW_Basis* rhopw,
184175
const ModulePW::PW_Basis_K* wfcpw,
185176
const int ik_L,
@@ -189,32 +180,32 @@ std::complex<double> unkOverlap_pw::unkdotp_soc_G0(const ModulePW::PW_Basis* rho
189180
const psi::Psi<std::complex<double>>* evc,
190181
const ModuleBase::Vector3<double> G)
191182
{
192-
// (1) set value
193-
std::complex<double> result(0.0,0.0);
194-
std::complex<double> *phase =new std::complex<double>[rhopw->nmaxgr];
183+
// (1) set value
184+
std::complex<double> result(0.0, 0.0);
185+
std::complex<double>* phase = new std::complex<double>[rhopw->nmaxgr];
195186
std::complex<double>* psi_up = new std::complex<double>[wfcpw->nmaxgr];
196187
std::complex<double>* psi_down = new std::complex<double>[wfcpw->nmaxgr];
197188
const int npwx = wfcpw->npwk_max;
198189

199190
// get the phase value in realspace
200191
for (int ig = 0; ig < rhopw->npw; ig++)
201-
{
202-
if (rhopw->gdirect[ig] == G)
203-
{
204-
phase[ig] = std::complex<double>(1.0,0.0);
205-
break;
206-
}
207-
}
208-
209-
// (2) fft and get value
210-
rhopw->recip2real(phase, phase);
192+
{
193+
if (rhopw->gdirect[ig] == G)
194+
{
195+
phase[ig] = std::complex<double>(1.0, 0.0);
196+
break;
197+
}
198+
}
199+
200+
// (2) fft and get value
201+
rhopw->recip2real(phase, phase);
211202
wfcpw->recip2real(&evc[0](ik_L, iband_L, 0), psi_up, ik_L);
212203
wfcpw->recip2real(&evc[0](ik_L, iband_L, npwx), psi_down, ik_L);
213204

214205
for (int ir = 0; ir < wfcpw->nrxx; ir++)
215206
{
216207
psi_up[ir] = psi_up[ir] * phase[ir];
217-
psi_down[ir] = psi_down[ir] * phase[ir];
208+
psi_down[ir] = psi_down[ir] * phase[ir];
218209
}
219210

220211
// (3) calculate the overlap in ik_L and ik_R
@@ -223,27 +214,31 @@ std::complex<double> unkOverlap_pw::unkdotp_soc_G0(const ModulePW::PW_Basis* rho
223214

224215
for (int i = 0; i < PARAM.globalv.npol; i++)
225216
{
226-
for(int ig = 0; ig < evc->get_ngk(ik_R); ig++)
227-
{
228-
if( i == 0 ) { result = result + conj( psi_up[ig] ) * evc[0](ik_R, iband_R, ig);
229-
}
230-
if( i == 1 ) { result = result + conj( psi_down[ig] ) * evc[0](ik_R, iband_R, ig + npwx);
231-
}
232-
}
233-
}
234-
217+
for (int ig = 0; ig < evc->get_ngk(ik_R); ig++)
218+
{
219+
if (i == 0)
220+
{
221+
result = result + conj(psi_up[ig]) * evc[0](ik_R, iband_R, ig);
222+
}
223+
if (i == 1)
224+
{
225+
result = result + conj(psi_down[ig]) * evc[0](ik_R, iband_R, ig + npwx);
226+
}
227+
}
228+
}
229+
235230
#ifdef __MPI
236231
// note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1.
237-
double in_date_real = result.real();
238-
double in_date_imag = result.imag();
239-
double out_date_real = 0.0;
240-
double out_date_imag = 0.0;
241-
MPI_Allreduce(&in_date_real , &out_date_real , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD);
242-
MPI_Allreduce(&in_date_imag , &out_date_imag , 1, MPI_DOUBLE , MPI_SUM , POOL_WORLD);
243-
result = std::complex<double>(out_date_real,out_date_imag);
232+
double in_date_real = result.real();
233+
double in_date_imag = result.imag();
234+
double out_date_real = 0.0;
235+
double out_date_imag = 0.0;
236+
MPI_Allreduce(&in_date_real, &out_date_real, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
237+
MPI_Allreduce(&in_date_imag, &out_date_imag, 1, MPI_DOUBLE, MPI_SUM, POOL_WORLD);
238+
result = std::complex<double>(out_date_real, out_date_imag);
244239
#endif
245-
246-
delete[] psi_up;
247-
delete[] psi_down;
240+
241+
delete[] psi_up;
242+
delete[] psi_down;
248243
return result;
249244
}

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