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dyzhengdyzheng
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Refactor: move ebandK() to elecstate.h
1 parent 3e22ff9 commit d242356

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4 files changed

+78
-25
lines changed

4 files changed

+78
-25
lines changed

‎source/module_elecstate/elecstate.cpp‎

Lines changed: 71 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -27,6 +27,7 @@ void ElecState::calculate_weights(void)
2727
{
2828
ekb_tmp[i] = &(this->ekb(i, 0));
2929
}
30+
int nbands = this->ekb.nc;
3031

3132
if (GlobalV::KS_SOLVER == "selinv")
3233
{
@@ -40,7 +41,7 @@ void ElecState::calculate_weights(void)
4041
{
4142
Occupy::iweights(GlobalC::kv.nks,
4243
GlobalC::kv.wk,
43-
GlobalV::NBANDS,
44+
nbands,
4445
GlobalC::ucell.magnet.get_nelup(),
4546
ekb_tmp,
4647
GlobalC::en.ef_up,
@@ -49,7 +50,7 @@ void ElecState::calculate_weights(void)
4950
GlobalC::kv.isk);
5051
Occupy::iweights(GlobalC::kv.nks,
5152
GlobalC::kv.wk,
52-
GlobalV::NBANDS,
53+
nbands,
5354
GlobalC::ucell.magnet.get_neldw(),
5455
ekb_tmp,
5556
GlobalC::en.ef_dw,
@@ -63,7 +64,7 @@ void ElecState::calculate_weights(void)
6364
// -1 means don't need to consider spin.
6465
Occupy::iweights(GlobalC::kv.nks,
6566
GlobalC::kv.wk,
66-
GlobalV::NBANDS,
67+
nbands,
6768
GlobalC::CHR.nelec,
6869
ekb_tmp,
6970
this->ef,
@@ -77,7 +78,7 @@ void ElecState::calculate_weights(void)
7778
ModuleBase::WARNING_QUIT("calculate_weights", "not implemented yet,coming soon!");
7879
// if(my_rank == 0)
7980
// {
80-
// tweights(GlobalC::kv.nkstot, nspin, GlobalV::NBANDS, GlobalC::CHR.nelec, ntetra,tetra, GlobalC::wf.et,
81+
// tweights(GlobalC::kv.nkstot, nspin, nbands, GlobalC::CHR.nelec, ntetra,tetra, GlobalC::wf.et,
8182
//this->ef, this->wg);
8283
// }
8384
}
@@ -89,7 +90,7 @@ void ElecState::calculate_weights(void)
8990
double demet_dw = 0.0;
9091
Occupy::gweights(GlobalC::kv.nks,
9192
GlobalC::kv.wk,
92-
GlobalV::NBANDS,
93+
nbands,
9394
GlobalC::ucell.magnet.get_nelup(),
9495
Occupy::gaussian_parameter,
9596
Occupy::gaussian_type,
@@ -101,7 +102,7 @@ void ElecState::calculate_weights(void)
101102
GlobalC::kv.isk);
102103
Occupy::gweights(GlobalC::kv.nks,
103104
GlobalC::kv.wk,
104-
GlobalV::NBANDS,
105+
nbands,
105106
GlobalC::ucell.magnet.get_neldw(),
106107
Occupy::gaussian_parameter,
107108
Occupy::gaussian_type,
@@ -118,7 +119,7 @@ void ElecState::calculate_weights(void)
118119
// -1 means is no related to spin.
119120
Occupy::gweights(GlobalC::kv.nks,
120121
GlobalC::kv.wk,
121-
GlobalV::NBANDS,
122+
nbands,
122123
GlobalC::CHR.nelec,
123124
Occupy::gaussian_parameter,
124125
Occupy::gaussian_type,
@@ -140,7 +141,7 @@ void ElecState::calculate_weights(void)
140141
this->ef = -1.0e+20;
141142
for (int ik = 0; ik < GlobalC::kv.nks; ik++)
142143
{
143-
for (int ibnd = 0; ibnd < GlobalV::NBANDS; ibnd++)
144+
for (int ibnd = 0; ibnd < nbands; ibnd++)
144145
{
145146
if (this->wg(ik, ibnd) > 0.0)
146147
{
@@ -161,7 +162,7 @@ void ElecState::calculate_weights(void)
161162
double etop = ekb_tmp[0][0];
162163
for (int ik = 0; ik < GlobalC::kv.nks; ik++)
163164
{
164-
for (int ib = 0; ib < GlobalV::NBANDS; ib++)
165+
for (int ib = 0; ib < nbands; ib++)
165166
{
166167
ebotom = min(ebotom, ekb_tmp[ik][ib]);
167168
etop = max(etop, ekb_tmp[ik][ib]);
@@ -185,4 +186,65 @@ void ElecState::calculate_weights(void)
185186
return;
186187
}
187188

189+
double ElecState::eBandK(const int& ik)
190+
{
191+
ModuleBase::TITLE("ElecStatePW","eBandK");
192+
double eband_k = 0.0;
193+
for (int ibnd = 0;ibnd < this->ekb.nc; ibnd++)
194+
{
195+
eband_k += this->ekb(ik, ibnd) * this->wg(ik, ibnd);
196+
}
197+
return eband_k;
198+
}
199+
200+
void ElecState::print_band(const int &ik, const int &printe, const int &iter)
201+
{
202+
//check the band energy.
203+
bool wrong = false;
204+
int nbands = this->ekb.nc;
205+
for(int ib=0; ib<nbands; ++ib)
206+
{
207+
if( abs( this->ekb(ik, ib) ) > 1.0e10)
208+
{
209+
GlobalV::ofs_warning << " ik=" << ik+1 << " ib=" << ib+1 << " " << this->ekb(ik, ib) << " Ry" << std::endl;
210+
wrong = true;
211+
}
212+
}
213+
if(wrong)
214+
{
215+
ModuleBase::WARNING_QUIT("Threshold_Elec::print_eigenvalue","Eigenvalues are too large!");
216+
}
217+
218+
219+
220+
if(GlobalV::MY_RANK==0)
221+
{
222+
//if( GlobalV::DIAGO_TYPE == "selinv" ) xiaohui modify 2013-09-02
223+
if(GlobalV::KS_SOLVER=="selinv") //xiaohui add 2013-09-02
224+
{
225+
GlobalV::ofs_running << " No eigenvalues are available for selected inversion methods." << std::endl;
226+
}
227+
else
228+
{
229+
if( printe>0 && ((iter+1) % printe == 0))
230+
{
231+
// NEW_PART("ENERGY BANDS (Rydberg), (eV)");
232+
GlobalV::ofs_running << std::setprecision(6);
233+
GlobalV::ofs_running << " Energy (eV) & Occupations for spin=" << GlobalV::CURRENT_SPIN+1 << " K-point=" << ik+1 << std::endl;
234+
GlobalV::ofs_running << std::setiosflags(ios::showpoint);
235+
for(int ib=0;ib<nbands;ib++)
236+
{
237+
GlobalV::ofs_running << " "<< std::setw(6) << ib+1
238+
<< std::setw(15) << this->ekb(ik, ib) * ModuleBase::Ry_to_eV;
239+
// for the first electron iteration, we don't have the energy
240+
// spectrum, so we can't get the occupations.
241+
GlobalV::ofs_running << std::setw(15) << this->wg(ik,ib);
242+
GlobalV::ofs_running << std::endl;
243+
}
244+
}
245+
}
246+
}
247+
return;
248+
}
249+
188250
} // namespace elecstate

‎source/module_elecstate/elecstate.h‎

Lines changed: 7 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,6 @@
11
#ifndef ELECSTATE_H
22
#define ELECSTATE_H
33

4-
#include "module_hamilt/matrixblock.h"
54
#include "module_psi/psi.h"
65
#include "src_pw/charge.h"
76

@@ -52,6 +51,13 @@ class ElecState
5251
ModuleBase::matrix ekb;
5352
// occupation weight for each k-point and band
5453
ModuleBase::matrix wg;
54+
55+
protected:
56+
// calculate ebands for each k point
57+
double eBandK(const int& ik);
58+
59+
//print and check for band energy and occupations
60+
void print_band(const int &ik, const int &printe, const int &iter);
5561
};
5662

5763
} // namespace elecstate

‎source/module_elecstate/elecstate_pw.cpp‎

Lines changed: 0 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -52,17 +52,6 @@ void ElecStatePW::parallelK()
5252
return;
5353
}
5454

55-
double ElecStatePW::eBandK(const int& ik)
56-
{
57-
ModuleBase::TITLE("ElecStatePW","eBandK");
58-
double eband_k = 0.0;
59-
for (int ibnd = 0;ibnd < this->ekb.nc; ibnd++)
60-
{
61-
eband_k += this->ekb(ik, ibnd) * this->wg(ik, ibnd);
62-
}
63-
return eband_k;
64-
}
65-
6655
void ElecStatePW::rhoBandK(const psi::Psi<std::complex<double>>& psi)
6756
{
6857
ModuleBase::TITLE("ElecStatePW","rhoBandK");

‎source/module_elecstate/elecstate_pw.h‎

Lines changed: 0 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -2,8 +2,6 @@
22
#define ELECSTATEPW_H
33

44
#include "elecstate.h"
5-
#include "module_hamilt/hamilt.h"
6-
#include "module_psi/psi.h"
75
#include "src_pw/pw_basis.h"
86

97
namespace elecstate
@@ -31,8 +29,6 @@ class ElecStatePW : public ElecState
3129
void updateRhoK(const psi::Psi<std::complex<double>>& psi) ;//override;
3230
//sum over all pools for rho and ebands
3331
void parallelK();
34-
// calculate ebands for each k point
35-
double eBandK(const int& ik);
3632
// calcualte rho for each k
3733
void rhoBandK(const psi::Psi<std::complex<double>>& psi);
3834
};

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