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Merged
dyzheng merged 8 commits into from
Apr 19, 2023
Merged

New propagator for better Convergence #2253

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3086ca6
New propagator for better Convergence
ESROAMER Apr 17, 2023
f48c2a6
Add files via upload
ESROAMER Apr 17, 2023
ad00f67
Add files via upload
ESROAMER Apr 17, 2023
32b2f5d
Modified the code's implementation approach.
ESROAMER Apr 18, 2023
ceec176
Delete module_esolver directory
ESROAMER Apr 18, 2023
fcbfcfb
Delete module_hamilt_general directory
ESROAMER Apr 18, 2023
f5eaa11
Delete module_hamilt_lcao directory
ESROAMER Apr 18, 2023
4f7e0f6
Add files via upload
ESROAMER Apr 18, 2023
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21 changes: 19 additions & 2 deletions source/module_esolver/esolver_ks_lcao_tddft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -41,6 +41,9 @@ ESolver_KS_LCAO_TDDFT::~ESolver_KS_LCAO_TDDFT()
{
// this->orb_con.clear_after_ions(GlobalC::UOT, GlobalC::ORB, GlobalV::deepks_setorb, GlobalC::ucell.infoNL.nproj);
delete psi_laststep;
for(int ik = 0; ik < GlobalC::kv.nks; ++ik){
delete Hk_laststep[ik];}
delete Hk_laststep;
}

void ESolver_KS_LCAO_TDDFT::Init(Input& inp, UnitCell& ucell)
Expand Down Expand Up @@ -188,7 +191,7 @@ void ESolver_KS_LCAO_TDDFT::hamilt2density(int istep, int iter, double ethr)

if (GlobalV::ESOLVER_TYPE == "tddft" && istep >= 2 && !GlobalV::GAMMA_ONLY_LOCAL)
{
ELEC_evolve::evolve_psi(istep, this->p_hamilt, this->LOWF, this->psi, this->psi_laststep, this->pelec_td->ekb);
ELEC_evolve::evolve_psi(istep, this->p_hamilt, this->LOWF, this->psi, this->psi_laststep, this->Hk_laststep, this->pelec_td->ekb);
this->pelec_td->psiToRho_td(this->psi[0]);
// this->pelec_td->psiToRho(this->psi[0]);
}
Expand Down Expand Up @@ -351,7 +354,7 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
GlobalC::en.cal_converged(this->pelec);
}

// store wfc
// store wfc and Hk laststep
if (istep >= 1 && this->conv_elec)
{
if (this->psi_laststep == nullptr)
Expand All @@ -364,6 +367,13 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
this->psi_laststep
= new psi::Psi<std::complex<double>>(GlobalC::kv.nks, GlobalV::NBANDS, GlobalV::NLOCAL, nullptr);
#endif
if (this->Hk_laststep == nullptr){
this->Hk_laststep = new std::complex<double>*[GlobalC::kv.nks];
for(int ik = 0; ik < GlobalC::kv.nks; ++ik){
this->Hk_laststep[ik] = new std::complex<double>[this->LOC.ParaV->nloc];
ModuleBase::GlobalFunc::ZEROS(Hk_laststep[ik], this->LOC.ParaV->nloc);
}
}

for (int ik = 0; ik < GlobalC::kv.nks; ++ik)
{
Expand All @@ -372,8 +382,15 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
int size0 = psi->get_nbands() * psi->get_nbasis();
for (int index = 0; index < size0; ++index)
psi_laststep[0].get_pointer()[index] = psi[0].get_pointer()[index];
//use for new propagator
this->p_hamilt->updateHk(ik);
//store Hk laststep
hamilt::MatrixBlock<complex<double>> h_mat, s_mat;
this->p_hamilt->matrix(h_mat, s_mat);
BlasConnector::copy(this->LOC.ParaV->nloc, h_mat.p, 1, Hk_laststep[ik], 1);
}


if (istep > 1 && ELEC_evolve::td_edm == 0)
this->cal_edm_tddft();
}
Expand Down
1 change: 1 addition & 0 deletions source/module_esolver/esolver_ks_lcao_tddft.h
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Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,7 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO
void Init(Input& inp, UnitCell& cell) override;

psi::Psi<std::complex<double>>* psi_laststep = nullptr;
std::complex<double>** Hk_laststep = nullptr;
//same as pelec
elecstate::ElecStateLCAO_TDDFT* pelec_td = nullptr;

Expand Down
3 changes: 2 additions & 1 deletion source/module_hamilt_lcao/module_tddft/ELEC_evolve.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -25,6 +25,7 @@ void ELEC_evolve::evolve_psi(const int& istep,
Local_Orbital_wfc& lowf,
psi::Psi<std::complex<double>>* psi,
psi::Psi<std::complex<double>>* psi_laststep,
std::complex<double>** Hk_laststep,
ModuleBase::matrix& ekb)
{
ModuleBase::TITLE("ELEC_evolve", "eveolve_psi");
Expand All @@ -39,7 +40,7 @@ void ELEC_evolve::evolve_psi(const int& istep,
Evolve_LCAO_Matrix ELM(lowf.ParaV);
psi->fix_k(ik);
psi_laststep->fix_k(ik);
ELM.evolve_complex_matrix(ik, phm, psi, psi_laststep, &(ekb(ik, 0)));
ELM.evolve_complex_matrix(ik, phm, psi, psi_laststep, Hk_laststep[ik], &(ekb(ik, 0)));
ModuleBase::timer::tick("Efficience", "evolve_k");
} // end k

Expand Down
1 change: 1 addition & 0 deletions source/module_hamilt_lcao/module_tddft/ELEC_evolve.h
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Original file line number Diff line number Diff line change
Expand Up @@ -44,6 +44,7 @@ class ELEC_evolve
Local_Orbital_wfc& lowf,
psi::Psi<std::complex<double>>* psi,
psi::Psi<std::complex<double>>* psi_laststep,
std::complex<double>** Hk_laststep,
ModuleBase::matrix& ekb);
};

Expand Down
50 changes: 48 additions & 2 deletions source/module_hamilt_lcao/module_tddft/LCAO_evolve.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,7 @@ void Evolve_LCAO_Matrix::evolve_complex_matrix(const int& ik,
hamilt::Hamilt<double>* p_hamilt,
psi::Psi<std::complex<double>>* psi_k,
psi::Psi<std::complex<double>>* psi_k_laststep,
std::complex<double>* Hk_laststep,
double* ekb) const
{
ModuleBase::TITLE("Evolve_LCAO_Matrix", "evolve_complex_matrix");
Expand All @@ -36,7 +37,7 @@ void Evolve_LCAO_Matrix::evolve_complex_matrix(const int& ik,
if (GlobalV::ESOLVER_TYPE == "tddft")
{
#ifdef __MPI
this->using_ScaLAPACK_complex(GlobalV::NBANDS, GlobalV::NLOCAL, psi_k_laststep[0].get_pointer(), p_hamilt, psi_k[0].get_pointer(), ekb);
this->using_ScaLAPACK_complex(GlobalV::NBANDS, GlobalV::NLOCAL, psi_k_laststep[0].get_pointer(), Hk_laststep, p_hamilt, psi_k[0].get_pointer(), ekb);
#else
this->using_LAPACK_complex(ik, p_hamilt, psi_k[0].get_pointer(), psi_k_laststep[0].get_pointer(), ekb);
#endif
Expand Down Expand Up @@ -344,6 +345,7 @@ void Evolve_LCAO_Matrix::using_ScaLAPACK_complex(
const int nband,
const int nlocal,
const std::complex<double>* psi_k_laststep,
const std::complex<double>* Hk_laststep,
hamilt::Hamilt<double>* p_hamilt,
std::complex<double>* psi_k,
double* ekb) const
Expand All @@ -361,7 +363,51 @@ void Evolve_LCAO_Matrix::using_ScaLAPACK_complex(
complex<double>* Htmp = new complex<double>[this->ParaV->nloc];
ModuleBase::GlobalFunc::ZEROS(Htmp, this->ParaV->nloc);
BlasConnector::copy(this->ParaV->nloc, h_mat.p, 1, Htmp, 1);


//print test
/*GlobalV::ofs_running << " H(t) matrix :" << endl;
for (int i = 0; i < this->ParaV->nrow; i++)
{
for (int j = 0; j < this->ParaV->ncol; j++)
{
GlobalV::ofs_running << Hk_laststep[i * this->ParaV->ncol + j].real() << "+" << Hk_laststep[i * this->ParaV->ncol + j].imag() << "i ";
}
GlobalV::ofs_running << endl;}
GlobalV::ofs_running << " H(t+dt) matrix :" << endl;
for (int i = 0; i < this->ParaV->nrow; i++)
{
for (int j = 0; j < this->ParaV->ncol; j++)
{
GlobalV::ofs_running << Htmp[i * this->ParaV->ncol + j].real() << "+" << Htmp[i * this->ParaV->ncol + j].imag() << "i ";
}
GlobalV::ofs_running << endl;}
//
*/

complex<double> mixing = {0.5, 0.0};
ScalapackConnector::geadd(
'N',
nlocal,
nlocal,
mixing,
Hk_laststep,
1,
1,
this->ParaV->desc,
mixing,
Htmp,
1,
1,
this->ParaV->desc
);
/*GlobalV::ofs_running << " H(t+dt/2) matrix :" << endl;
for (int i = 0; i < this->ParaV->nrow; i++)
{
for (int j = 0; j < this->ParaV->ncol; j++)
{
GlobalV::ofs_running << Htmp[i * this->ParaV->ncol + j].real() << "+" << Htmp[i * this->ParaV->ncol + j].imag() << "i ";
}
GlobalV::ofs_running << endl;}*/
complex<double>* U_operator = new complex<double>[this->ParaV->nloc];
ModuleBase::GlobalFunc::ZEROS(U_operator, this->ParaV->nloc);

Expand Down
2 changes: 2 additions & 0 deletions source/module_hamilt_lcao/module_tddft/LCAO_evolve.h
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Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,7 @@ class Evolve_LCAO_Matrix
hamilt::Hamilt<double>* p_hamilt,
psi::Psi<std::complex<double>>* psi_k,
psi::Psi<std::complex<double>>* psi_k_laststep,
std::complex<double>* Hk_laststep,
double* ekb) const;

private:
Expand All @@ -38,6 +39,7 @@ class Evolve_LCAO_Matrix
const int nband,
const int nlocal,
const std::complex<double>* psi_k_laststep,
const std::complex<double>* Hk_laststep,
hamilt::Hamilt<double>* p_hamilt,
std::complex<double>* psi_k,
double* ekb) const;
Expand Down