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Upload simplified hybrid gauge rt-tddft #7429

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d1890ed
upload simplified hybrid gauge rt-tddft
ESROAMER Jun 4, 2026
e4089ce
Add files via upload
ESROAMER Jun 4, 2026
560007c
Initialize TD_info with phase_hybrid and static instance
ESROAMER Jun 4, 2026
4fda005
Update current_tot.txt.ref
ESROAMER Jun 4, 2026
9530248
Update current_tot.txt.ref
ESROAMER Jun 4, 2026
1a3bb51
Fix typo in README for test instructions
ESROAMER Jun 4, 2026
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Update reference values in current_tot.txt.ref
ESROAMER Jun 4, 2026
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Update result.ref
ESROAMER Jun 4, 2026
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6 changes: 3 additions & 3 deletions source/source_esolver/esolver_ks_lcao_tddft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -101,7 +101,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::runner(UnitCell& ucell, const int istep)
// 1) before_scf (electronic iteration loops)
//----------------------------------------------------------------
this->before_scf(ucell, istep); // From ESolver_KS_LCAO

td_p->initialize_phase_hybrid(ucell, dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, TR>*>(this->p_hamilt)->getHR());
// Initialize the moving spatial gauge
if (use_td_moving_gauge && this->td_mg_ == nullptr)
{
Expand All @@ -113,7 +113,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::runner(UnitCell& ucell, const int istep)

if (PARAM.inp.td_stype == 2)
{
this->dmat.dm->cal_DMR_td(ucell, TD_info::cart_At);
this->dmat.dm->cal_DMR_td(td_p->get_phase_hybrid(),TD_info::cart_At);
}
else
{
Expand Down Expand Up @@ -594,7 +594,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::weight_dm_rho(const UnitCell& ucell)
elecstate::cal_dm_psi(this->dmat.dm->get_paraV_pointer(), this->pelec->wg, this->psi[0], *this->dmat.dm);
if (PARAM.inp.td_stype == 2)
{
this->dmat.dm->cal_DMR_td(ucell, TD_info::cart_At);
this->dmat.dm->cal_DMR_td(td_p->get_phase_hybrid(), TD_info::cart_At);
}
else
{
Expand Down
15 changes: 12 additions & 3 deletions source/source_estate/module_dm/cal_dm_psi.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -70,11 +70,11 @@ void cal_dm_psi(const Parallel_Orbitals* ParaV,

return;
}

template <typename TR>
void cal_dm_psi(const Parallel_Orbitals* ParaV,
const ModuleBase::matrix& wg,
const psi::Psi<std::complex<double>>& wfc,
elecstate::DensityMatrix<std::complex<double>, double>& DM)
elecstate::DensityMatrix<std::complex<double>, TR>& DM)
{
ModuleBase::TITLE("elecstate", "cal_dm_psi");
ModuleBase::timer::start("elecstate", "cal_dm_psi");
Expand Down Expand Up @@ -268,5 +268,14 @@ void psiMulPsi(const psi::Psi<std::complex<double>>& psi1,
dm_out,
nlocal);
}

template
void cal_dm_psi(const Parallel_Orbitals* ParaV,
const ModuleBase::matrix& wg,
const psi::Psi<std::complex<double>>& wfc,
elecstate::DensityMatrix<std::complex<double>, std::complex<double>>& DM);
template
void cal_dm_psi(const Parallel_Orbitals* ParaV,
const ModuleBase::matrix& wg,
const psi::Psi<std::complex<double>>& wfc,
elecstate::DensityMatrix<std::complex<double>, double>& DM);
} // namespace elecstate
3 changes: 2 additions & 1 deletion source/source_estate/module_dm/cal_dm_psi.h
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Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,8 @@ namespace elecstate
void cal_dm_psi(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& wg, const psi::Psi<double>& wfc, elecstate::DensityMatrix<double, double>& DM);

// for Multi-k case where DMK is std::complex<double>
void cal_dm_psi(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& wg, const psi::Psi<std::complex<double>>& wfc, elecstate::DensityMatrix<std::complex<double>, double>& DM);
template <typename TR>
void cal_dm_psi(const Parallel_Orbitals* ParaV, const ModuleBase::matrix& wg, const psi::Psi<std::complex<double>>& wfc, elecstate::DensityMatrix<std::complex<double>, TR>& DM);

// for Gamma-Only case with MPI
void psiMulPsiMpi(const psi::Psi<double>& psi1,
Expand Down
22 changes: 12 additions & 10 deletions source/source_estate/module_dm/density_matrix.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -214,7 +214,7 @@ template <typename TK, typename TR_in, typename TR_out>
void DensityMatrix_Tools::cal_DMR_td(
const DensityMatrix<TK, TR_in> &dm,
std::vector<hamilt::HContainer<TR_out>*> &dmR_out,
const UnitCell& ucell,
const std::map<ModuleBase::Vector3<int>, std::complex<double>>& phase_hybrid,
const ModuleBase::Vector3<double> At,
const int ik_in)
{
Expand Down Expand Up @@ -262,19 +262,21 @@ void DensityMatrix_Tools::cal_DMR_td(
}
#endif
target_DMR_mat_vec[iR] = target_mat->get_pointer();
//cal tddft phase for hybrid gauge
const ModuleBase::Vector3<double> dtau = ucell.cal_dtau(iat1, iat2, R_index);
const double arg_td = At * dtau * ucell.lat0;
for(int ik = 0; ik < dm._nk; ++ik)
{
if(ik_in >= 0 && ik_in != ik) { continue; }
// cal k_phase
// if TK==std::complex<double>, kphase is e^{ikR}
const ModuleBase::Vector3<double> dR(R_index[0], R_index[1], R_index[2]);
const double arg = (dm._kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
const double arg = (dm._kvec_d[ik] * dR) * ModuleBase::TWO_PI;
double sinp, cosp;
ModuleBase::libm::sincos(arg, &sinp, &cosp);
kphase_vec[ik][iR] = TK(cosp, sinp);
if(PARAM.inp.td_stype==2)
{
//phase for hybrid gauge tddft
kphase_vec[ik][iR] *= phase_hybrid.at(R_index);
}
}
}

Expand Down Expand Up @@ -353,20 +355,20 @@ void DensityMatrix_Tools::cal_DMR_td(
ModuleBase::timer::end("DensityMatrix", "cal_DMR_td");
}
template <>
void DensityMatrix<double, double>::cal_DMR_td(const UnitCell& ucell, const ModuleBase::Vector3<double> At, const int ik_in)
void DensityMatrix<double, double>::cal_DMR_td(const std::map<ModuleBase::Vector3<int>, std::complex<double>>& phase_hybrid, const ModuleBase::Vector3<double> At, const int ik_in)
{
return;
}
template <>
void DensityMatrix<std::complex<double>, double>::cal_DMR_td(const UnitCell& ucell, const ModuleBase::Vector3<double> At, const int ik_in)
void DensityMatrix<std::complex<double>, double>::cal_DMR_td(const std::map<ModuleBase::Vector3<int>, std::complex<double>>& phase_hybrid, const ModuleBase::Vector3<double> At, const int ik_in)
{
DensityMatrix_Tools::cal_DMR_td(*this, this->_DMR, ucell, At, ik_in);
DensityMatrix_Tools::cal_DMR_td(*this, this->_DMR, phase_hybrid, At, ik_in);
}

template <>
void DensityMatrix<std::complex<double>, std::complex<double>>::cal_DMR_td(const UnitCell& ucell, const ModuleBase::Vector3<double> At, const int ik_in)
void DensityMatrix<std::complex<double>, std::complex<double>>::cal_DMR_td(const std::map<ModuleBase::Vector3<int>, std::complex<double>>& phase_hybrid, const ModuleBase::Vector3<double> At, const int ik_in)
{
DensityMatrix_Tools::cal_DMR_td(*this, this->_DMR, ucell, At, ik_in);
DensityMatrix_Tools::cal_DMR_td(*this, this->_DMR, phase_hybrid, At, ik_in);
}


Expand Down
6 changes: 3 additions & 3 deletions source/source_estate/module_dm/density_matrix.h
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Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@ namespace DensityMatrix_Tools
extern void cal_DMR_td(
const DensityMatrix<TK, TR_in> &dm,
std::vector<hamilt::HContainer<TR_out>*> &dmR_out,
const UnitCell& ucell,
const std::map<ModuleBase::Vector3<int>, std::complex<double>>& phase_hybrid,
const ModuleBase::Vector3<double> At,
const int ik_in);

Expand Down Expand Up @@ -225,7 +225,7 @@ class DensityMatrix
* if ik_in < 0, calculate all k-points
* if ik_in >= 0, calculate only one k-point without summing over k-points
*/
void cal_DMR_td(const UnitCell& ucell, const ModuleBase::Vector3<double> At, const int ik_in = -1);
void cal_DMR_td(const std::map<ModuleBase::Vector3<int>, std::complex<double>>& phase_hybrid, const ModuleBase::Vector3<double> At, const int ik_in = -1);

/**
* @brief calculate complex density matrix DMR with both real and imaginary part for noncollinear-spin calculation
Expand Down Expand Up @@ -327,7 +327,7 @@ class DensityMatrix
TR* dmr_tmp_ = nullptr;

friend void DensityMatrix_Tools::cal_DMR<TK,TR>(const DensityMatrix<TK, TR> &dm, std::vector<hamilt::HContainer<TR>*> &dmR_out, const int ik_in);
friend void DensityMatrix_Tools::cal_DMR_td<TK,TR>(const DensityMatrix<TK, TR> &dm, std::vector<hamilt::HContainer<TR>*> &dmR_out, const UnitCell& ucell, const ModuleBase::Vector3<double> At, const int ik_in);
friend void DensityMatrix_Tools::cal_DMR_td<TK,TR>(const DensityMatrix<TK, TR> &dm, std::vector<hamilt::HContainer<TR>*> &dmR_out, const std::map<ModuleBase::Vector3<int>, std::complex<double>>& phase_hybrid, const ModuleBase::Vector3<double> At, const int ik_in);
friend void DensityMatrix_Tools::cal_DMR_full<TK,TR>(const DensityMatrix<TK, TR> &dm, hamilt::HContainer<std::complex<double>>* dmR_out, const int ik_in);
};

Expand Down
2 changes: 1 addition & 1 deletion source/source_estate/module_dm/init_dm.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,7 @@ void elecstate::init_dm(UnitCell& ucell,
elecstate::cal_dm_psi(dmat.dm->get_paraV_pointer(), pelec->wg, *psi, *dmat.dm);
if (PARAM.inp.esolver_type!="tddft" && PARAM.inp.td_stype == 2)
{
dmat.dm->cal_DMR_td(ucell, TD_info::cart_At);
dmat.dm->cal_DMR_td(TD_info::td_vel_op->get_phase_hybrid(), TD_info::cart_At);
}
else
{
Expand Down
6 changes: 3 additions & 3 deletions source/source_io/module_ctrl/ctrl_output_td.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -42,16 +42,16 @@ void ctrl_output_td(const UnitCell& ucell,
{
if (TD_info::out_current_k)
{
ModuleIO::write_current_eachk<TR>(ucell, istep, psi, pelec, kv, intor, pv, orb, velocity_mat, RA);
ModuleIO::write_current_eachk<TR>(ucell, istep, psi, pelec, kv, intor, pv, orb, velocity_mat, td_p, RA);
}
else
{
ModuleIO::write_current<TR>(ucell, istep, psi, pelec, kv, intor, pv, orb, velocity_mat, RA);
ModuleIO::write_current<TR>(ucell, istep, psi, pelec, kv, intor, pv, orb, velocity_mat, td_p, RA);
}
}
else if(TD_info::out_current==2)
{
ModuleIO::write_current(ucell, grid, istep, psi, pelec, kv, pv, orb, td_p->r_calculator, p_hamilt->getSR(), p_hamilt->getHR(), exx_nao);
ModuleIO::write_current(ucell, grid, istep, psi, pelec, kv, pv, orb, td_p, p_hamilt->getSR(), p_hamilt->getHR(), exx_nao);
}
// (3) Output file for restart
if (PARAM.inp.out_freq_td > 0) // default value of out_freq_td is 0
Expand Down
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