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build_st_pw.cpp
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207 lines (182 loc) · 6.41 KB
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#include "build_st_pw.h"
#include "../src_pw/global.h"
#include "../module_base/timer.h"
#include "global_fp.h" // mohan add 2021-01-30
Build_ST_pw::Build_ST_pw(LCAO_Matrix* lm):
LM(lm)
{
}
Build_ST_pw::~Build_ST_pw()
{
}
// be called in LCAO_Hamilt::calculate_STNR_k()
// FUNCTION: calculate the overlap and kinetic matrix
// in localized basis (expanded in plane wave basis).
void Build_ST_pw::set_ST(const int &ik, const char& dtype)
{
switch (dtype)
{
case 'S':
{
for(int i=0; i<GlobalV::NLOCAL; i++)
{
const int mu = this->LM->ParaV->trace_loc_row[i];
if(mu < 0)continue;
for(int j=0; j<GlobalV::NLOCAL; j++)
{
const int nu = this->LM->ParaV->trace_loc_col[j];
if(nu < 0)continue;
if(GlobalV::NSPIN!=4)
{
std::complex<double> v = ModuleBase::ZERO;
for (int ig = 0; ig < GlobalC::kv.ngk[ik]; ig++)
{
v += conj(GlobalC::wf.wanf2[ik](mu, ig)) * GlobalC::wf.wanf2[ik](nu, ig);
}
// std::cout << "i=" << i << " j=" << j << " v=" << v << std::endl;
//-----------------------------------
// The results are saved in Sloc2.
// 2 stands for k points.
//-----------------------------------
this->LM->Sloc2[ mu * this->LM->ParaV->ncol + nu ] = v;
}
else//added by zhengdy-soc
{
/* std::complex<double> v0 = ModuleBase::ZERO, v1 = ModuleBase::ZERO, v2 = ModuleBase::ZERO, v3 = ModuleBase::ZERO;
for (int ig = 0; ig < GlobalC::kv.ngk[ik]; ig++)
{
v0 += conj(GlobalC::wf.wanf2[ik](mu, ig)) * GlobalC::wf.wanf2[ik](nu, ig);
v1 += conj(GlobalC::wf.wanf2[ik](mu, ig)) * GlobalC::wf.wanf2[ik](nu, ig + GlobalC::wf.npwx);
v2 += conj(GlobalC::wf.wanf2[ik](mu, ig + GlobalC::wf.npwx)) * GlobalC::wf.wanf2[ik](nu, ig);
v3 += conj(GlobalC::wf.wanf2[ik](mu, ig + GlobalC::wf.npwx)) * GlobalC::wf.wanf2[ik](nu, ig + GlobalC::wf.npwx);
}
this->LM->Sloc2_soc(0, mu * this->LM->ParaV->ncol + nu) = v0;
this->LM->Sloc2_soc(1, mu * this->LM->ParaV->ncol + nu) = v1;
this->LM->Sloc2_soc(2, mu * this->LM->ParaV->ncol + nu) = v2;
this->LM->Sloc2_soc(3, mu * this->LM->ParaV->ncol + nu) = v3;*/
std::complex<double> v0 = ModuleBase::ZERO;
for (int ig = 0; ig < GlobalC::wf.npwx*GlobalV::NPOL; ig++)
v0 += conj(GlobalC::wf.wanf2[ik](mu, ig)) * GlobalC::wf.wanf2[ik](nu, ig);
this->LM->Sloc2[mu * this->LM->ParaV->ncol + nu] = v0;
}
}
}
break;
}
case 'T':
{
//------------------------------------
//calculate the kinetic energy of ik.
//------------------------------------
for(int i=0; i<GlobalV::NLOCAL; i++)
{
const int mu = this->LM->ParaV->trace_loc_row[i];
if(mu < 0)continue;
for(int j=0; j<GlobalV::NLOCAL; j++)
{
const int nu = this->LM->ParaV->trace_loc_col[j];
if(nu < 0)continue;
std::complex<double> v = ModuleBase::ZERO;
for (int ig = 0; ig < GlobalC::kv.ngk[ik]; ig++)
{
v += conj(GlobalC::wf.wanf2[ik](mu, ig)) * GlobalC::wf.wanf2[ik](nu, ig) * GlobalC::wfcpw->getgk2(ik,ig) * GlobalC::ucell.tpiba2;
}
if(GlobalV::NSPIN==4)
for (int ig = 0; ig < GlobalC::kv.ngk[ik]; ig++)
{
v += conj(GlobalC::wf.wanf2[ik](mu, ig + GlobalC::wf.npwx)) * GlobalC::wf.wanf2[ik](nu, ig + GlobalC::wf.npwx) * GlobalC::wfcpw->getgk2(ik,ig) * GlobalC::ucell.tpiba2;
}
// std::cout << "i=" << i << " j=" << j << " v=" << v << std::endl;
//-----------------------------------------
// The results are saved in Hloc_fixed2.
//-----------------------------------------
this->LM->Hloc_fixed2[mu * this->LM->ParaV->ncol + nu] = v;
}
}
break;
}
}
return;
}
void Build_ST_pw::set_local(const int &ik)
{
ModuleBase::TITLE("Build_ST_pw","set_local");
ModuleBase::timer::tick("Build_ST_pw","set_local");
assert(GlobalV::NLOCAL>0);
assert(!GlobalV::GAMMA_ONLY_LOCAL);
const int npw = GlobalC::kv.ngk[ik];
std::complex<double> *hpsi = new std::complex<double>[npw];
std::complex<double> *psic = new std::complex<double>[GlobalC::wfcpw->nrxx];
// ModuleBase::ComplexMatrix vij(GlobalV::NLOCAL, GlobalV::NLOCAL);
for(int i=0; i<GlobalV::NLOCAL; i++)
{
if(GlobalV::NSPIN!=4)
{
// fft to real space and doing things.
GlobalC::wfcpw->recip2real(&GlobalC::wf.wanf2[ik](i, 0), psic, ik);
for (int ir=0; ir< GlobalC::wfcpw->nrxx; ir++)
{
psic[ir] *= GlobalC::pot.vr_eff1[ir];
}
// (3) fft back to G space.
GlobalC::wfcpw->real2recip(psic, hpsi, ik);
for(int j=i; j<GlobalV::NLOCAL; j++)
{
std::complex<double> v = ModuleBase::ZERO;
for(int ig=0; ig<npw; ig++)
{
v += conj( GlobalC::wf.wanf2[ik](j,ig) ) * hpsi[ig];
}
// vij(j, i) = v;
this->LM->set_HSk(j,i,v,'L');
if(i!=j)
{
this->LM->set_HSk(i,j,conj(v),'L');
}
}
}
else//noncolinear case
{
std::complex<double> *psic1 = new std::complex<double>[GlobalC::wfcpw->nrxx];
delete[] hpsi;
hpsi = new std::complex<double> [GlobalC::wf.npwx*GlobalV::NPOL];
// fft to real space and doing things.
GlobalC::wfcpw->recip2real(&GlobalC::wf.wanf2[ik](i, 0), psic, ik);
GlobalC::wfcpw->recip2real(&GlobalC::wf.wanf2[ik](i, GlobalC::wf.npwx), psic1, ik);
std::complex<double> sup,sdown;
for (int ir=0; ir< GlobalC::wfcpw->nrxx; ir++)
{
sup = psic[ir] * (GlobalC::pot.vr_eff(0,ir) + GlobalC::pot.vr_eff(3,ir)) +
psic1[ir] * (GlobalC::pot.vr_eff(1,ir) - std::complex<double>(0.0,1.0) * GlobalC::pot.vr_eff(2,ir));
sdown = psic1[ir] * (GlobalC::pot.vr_eff(0,ir) - GlobalC::pot.vr_eff(3,ir)) +
psic[ir] * (GlobalC::pot.vr_eff(1,ir) + std::complex<double>(0.0,1.0) * GlobalC::pot.vr_eff(2,ir));
psic[ir] = sup;
psic1[ir] = sdown;
}
// (3) fft back to G space.
GlobalC::wfcpw->real2recip(psic, hpsi, ik);
GlobalC::wfcpw->real2recip(psic, hpsi+GlobalC::wf.npwx, ik);
for(int j=i; j<GlobalV::NLOCAL; j++)
{
std::complex<double> v = ModuleBase::ZERO;
for(int ig=0; ig<npw; ig++)
{
v += conj( GlobalC::wf.wanf2[ik](j,ig) ) * hpsi[ig];
v += conj( GlobalC::wf.wanf2[ik](j,ig + GlobalC::wf.npwx) ) * hpsi[ig + GlobalC::wf.npwx];
}
// vij(j, i) = v;
this->LM->set_HSk(j,i,v,'L');
if(i!=j)
{
this->LM->set_HSk(i,j,conj(v),'L');
}
}
delete[] psic1;
}
}
// out.printcm_norm("vij",vij,1.0e-5);
delete[] hpsi;
delete[] psic;
ModuleBase::timer::tick("Build_ST_pw","set_local");
return;
}