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Refactor: Change some functions in module_deepks into template. #5731

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merged 10 commits into from
Dec 16, 2024
Merged

Refactor: Change some functions in module_deepks into template. #5731

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4161a58
Change cal_o_delta and cal_e_delta_band into templates.
ErjieWu Dec 12, 2024
f9af9e1
Change cal_projected_DM to template.
ErjieWu Dec 12, 2024
6dbaec6
Temporarily add the function of cal_f_delta_k into cal_f_delta_gamma.
ErjieWu Dec 12, 2024
5fbcf41
Merge branch 'develop' into refactor
ErjieWu Dec 13, 2024
89d22a2
Update FORCE_gamma.cpp
ErjieWu Dec 14, 2024
8717cda
Update deepks_fgamma.cpp
ErjieWu Dec 14, 2024
44a816c
Update deepks_force.h
ErjieWu Dec 14, 2024
bbceee9
Update deepks_force.h
ErjieWu Dec 14, 2024
5a8410f
Update deepks_force.h
ErjieWu Dec 14, 2024
7c41601
Merge branch 'develop' into refactor
ErjieWu Dec 15, 2024
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15 changes: 9 additions & 6 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -237,18 +237,21 @@ void Force_LCAO<double>::ftable(const bool isforce,

GlobalC::ld.cal_gedm(ucell.nat);

DeePKS_domain::cal_f_delta_gamma(dm_gamma,
ucell,
orb,
gd,
const int nks=1;
DeePKS_domain::cal_f_delta_gamma(dm_gamma,
ucell,
orb,
gd,
*this->ParaV,
GlobalC::ld.lmaxd,
nks,
kv->kvec_d,
GlobalC::ld.nlm_save,
GlobalC::ld.gedm,
GlobalC::ld.inl_index,
GlobalC::ld.F_delta,
isstress,
svnl_dalpha);
isstress,
svnl_dalpha);

#ifdef __MPI
Parallel_Reduce::reduce_all(GlobalC::ld.F_delta.c, GlobalC::ld.F_delta.nr * GlobalC::ld.F_delta.nc);
Expand Down
6 changes: 3 additions & 3 deletions source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -158,7 +158,7 @@ void DeePKS<OperatorLCAO<double, double>>::contributeHR()
{
ModuleBase::timer::tick("DeePKS", "contributeHR");
const Parallel_Orbitals* pv = this->hsk->get_pv();
GlobalC::ld.cal_projected_DM(this->DM, *this->ucell, *ptr_orb_, *(this->gd));
GlobalC::ld.cal_projected_DM<double>(this->DM, *this->ucell, *ptr_orb_, *(this->gd));
GlobalC::ld.cal_descriptor(this->ucell->nat);
GlobalC::ld.cal_gedm(this->ucell->nat);
// recalculate the H_V_delta
Expand Down Expand Up @@ -186,7 +186,7 @@ void DeePKS<OperatorLCAO<std::complex<double>, double>>::contributeHR()
{
ModuleBase::timer::tick("DeePKS", "contributeHR");

GlobalC::ld.cal_projected_DM(this->DM, *this->ucell, *ptr_orb_, *this->gd);
GlobalC::ld.cal_projected_DM<std::complex<double>>(this->DM, *this->ucell, *ptr_orb_, *this->gd);
GlobalC::ld.cal_descriptor(this->ucell->nat);
// calculate dE/dD
GlobalC::ld.cal_gedm(this->ucell->nat);
Expand Down Expand Up @@ -219,7 +219,7 @@ void DeePKS<OperatorLCAO<std::complex<double>, std::complex<double>>>::contribut
{
ModuleBase::timer::tick("DeePKS", "contributeHR");

GlobalC::ld.cal_projected_DM(this->DM, *this->ucell, *ptr_orb_, *this->gd);
GlobalC::ld.cal_projected_DM<std::complex<double>>(this->DM, *this->ucell, *ptr_orb_, *this->gd);
GlobalC::ld.cal_descriptor(this->ucell->nat);
// calculate dE/dD
GlobalC::ld.cal_gedm(this->ucell->nat);
Expand Down
9 changes: 4 additions & 5 deletions source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -512,14 +512,13 @@ void LCAO_Deepks::del_v_delta_pdm_shell(const int nks,const int nlocal)
return;
}

void LCAO_Deepks::dpks_cal_e_delta_band(const std::vector<std::vector<double>>& dm, const int nks)
template <typename TK>
void LCAO_Deepks::dpks_cal_e_delta_band(const std::vector<std::vector<TK>>& dm, const int nks)
{
this->cal_e_delta_band(dm, nks);
}

void LCAO_Deepks::dpks_cal_e_delta_band(const std::vector<std::vector<std::complex<double>>>& dm, const int nks)
{
this->cal_e_delta_band(dm, nks);
}
template void LCAO_Deepks::dpks_cal_e_delta_band<double>(const std::vector<std::vector<double>>& dm, const int nks);
template void LCAO_Deepks::dpks_cal_e_delta_band<std::complex<double>>(const std::vector<std::vector<std::complex<double>>>& dm, const int nks);

#endif
50 changes: 13 additions & 37 deletions source/module_hamilt_lcao/module_deepks/LCAO_deepks.h
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Original file line number Diff line number Diff line change
Expand Up @@ -284,11 +284,10 @@ class LCAO_Deepks

// There are 6 subroutines in this file:
// 1. cal_projected_DM, which is used for calculating pdm for gamma point calculation
// 2. cal_projected_DM_k, counterpart of 1, for multi-k
// 3. check_projected_dm, which prints pdm to descriptor.dat
// 2. check_projected_dm, which prints pdm to descriptor.dat

// 4. cal_gdmx, calculating gdmx (and optionally gdm_epsl for stress) for gamma point
// 5. check_gdmx, which prints gdmx to a series of .dat files
// 3. cal_gdmx, calculating gdmx (and optionally gdm_epsl for stress) for gamma point
// 4. check_gdmx, which prints gdmx to a series of .dat files

public:
/**
Expand All @@ -299,28 +298,14 @@ class LCAO_Deepks
* 2. SCF calculation of DeePKS with init_chg = file and pdm has been read for restarting SCF
* 3. Relax/Cell-Relax/MD calculation, non-first step will use the convergence pdm from the last step as initial pdm
*/
void cal_projected_DM(const elecstate::DensityMatrix<double, double>* dm,
const UnitCell& ucell,
const LCAO_Orbitals& orb,
const Grid_Driver& GridD);

void cal_projected_DM(const elecstate::DensityMatrix<std::complex<double>, double>* dm,
template <typename TK>
void cal_projected_DM(const elecstate::DensityMatrix<TK, double>* dm,
const UnitCell& ucell,
const LCAO_Orbitals& orb,
const Grid_Driver& GridD);

void check_projected_dm();

void cal_projected_DM_equiv(const elecstate::DensityMatrix<double, double>* dm,
const UnitCell& ucell,
const LCAO_Orbitals& orb,
const Grid_Driver& GridD);

void cal_projected_DM_k_equiv(const elecstate::DensityMatrix<std::complex<double>, double>* dm,
const UnitCell& ucell,
const LCAO_Orbitals& orb,
const Grid_Driver& GridD);

// calculate the gradient of pdm with regard to atomic positions
// d/dX D_{Inl,mm'}
template <typename TK>
Expand Down Expand Up @@ -358,21 +343,18 @@ class LCAO_Deepks
// tr (rho * V_delta)

// Four subroutines are contained in the file:
// 5. cal_e_delta_band : calculates e_delta_bands for gamma only
// 6. cal_e_delta_band_k : counterpart of 4, for multi-k
// 5. cal_e_delta_band : calculates e_delta_bands

public:
/// calculate tr(\rho V_delta)
// void cal_e_delta_band(const std::vector<ModuleBase::matrix>& dm/**<[in] density matrix*/);
void cal_e_delta_band(const std::vector<std::vector<double>>& dm /**<[in] density matrix*/, const int /*nks*/);
// void cal_e_delta_band_k(const std::vector<ModuleBase::ComplexMatrix>& dm/**<[in] density matrix*/,
// const int nks);
void cal_e_delta_band(const std::vector<std::vector<std::complex<double>>>& dm /**<[in] density matrix*/,
const int nks);
template <typename TK>
void cal_e_delta_band(const std::vector<std::vector<TK>>& dm /**<[in] density matrix*/, const int nks);

//! a temporary interface for cal_e_delta_band and cal_e_delta_band_k
void dpks_cal_e_delta_band(const std::vector<std::vector<double>>& dm, const int nks);
void dpks_cal_e_delta_band(const std::vector<std::vector<std::complex<double>>>& dm, const int nks);
template <typename TK>
void dpks_cal_e_delta_band(const std::vector<std::vector<TK>>& dm, const int nks);


//-------------------
// LCAO_deepks_odelta.cpp
Expand All @@ -381,17 +363,11 @@ class LCAO_Deepks
// This file contains subroutines for calculating O_delta,
// which corresponds to the correction of the band gap.

// There are two subroutines in this file:
// 1. cal_o_delta, which is used for gamma point calculation
// 2. cal_o_delta_k, which is used for multi-k calculation

public:
void cal_o_delta(const std::vector<std::vector<ModuleBase::matrix>>&
template <typename TK, typename TH>
void cal_o_delta(const std::vector<std::vector<TH>>&
dm_hl /**<[in] modified density matrix that contains HOMO and LUMO only*/,
const int nks);
void cal_o_delta(const std::vector<std::vector<ModuleBase::ComplexMatrix>>&
dm_hl /**<[in] modified density matrix that contains HOMO and LUMO only*/,
const int nks);

//-------------------
// LCAO_deepks_torch.cpp
Expand Down
4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -117,7 +117,7 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
}

ld->cal_orbital_precalc<TK,TH>(dm_bandgap, nat, nks, kvec_d, ucell, orb, GridD);
ld->cal_o_delta(dm_bandgap, nks);
ld->cal_o_delta<TK,TH>(dm_bandgap, nks);

// save obase and orbital_precalc
LCAO_deepks_io::save_npy_orbital_precalc(nat,
Expand Down Expand Up @@ -249,7 +249,7 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
// when deepks_scf is on, the init pdm should be same as the out pdm, so we should not recalculate the pdm
if(!PARAM.inp.deepks_scf)
{
ld->cal_projected_DM(dm, ucell, orb, GridD);
ld->cal_projected_DM<TK>(dm, ucell, orb, GridD);
}

ld->check_projected_dm(); // print out the projected dm for NSCF calculaiton
Expand Down
88 changes: 39 additions & 49 deletions source/module_hamilt_lcao/module_deepks/LCAO_deepks_odelta.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -4,63 +4,29 @@
//which is defind as sum_mu,nu rho^{hl}_mu,nu <chi_mu|alpha>V(D)<alpha|chi_nu>
//where rho^{hl}_mu,nu = C_{L\mu}C_{L\nu} - C_{H\mu}C_{H\nu}, L for LUMO, H for HOMO

//There are two subroutines in this file:
//1. cal_o_delta, which is used for gamma point calculation
//2. cal_o_delta_k, which is used for multi-k calculation

#ifdef __DEEPKS

#include "LCAO_deepks.h"
#include "module_base/parallel_reduce.h"

void LCAO_Deepks::cal_o_delta(const std::vector<std::vector<ModuleBase::matrix>>& dm_hl, const int nks)
template <typename TK, typename TH>
void LCAO_Deepks::cal_o_delta(const std::vector<std::vector<TH>>& dm_hl, const int nks)
{
ModuleBase::TITLE("LCAO_Deepks", "cal_o_delta");
this->o_delta.zero_out();
for (int hl = 0; hl < 1; ++hl)
{
for (int i = 0; i < PARAM.globalv.nlocal; ++i)
{
for (int j = 0; j < PARAM.globalv.nlocal; ++j)
{
const int mu = pv->global2local_row(j);
const int nu = pv->global2local_col(i);

if (mu >= 0 && nu >= 0)
{
const int index = nu * pv->nrow + mu;
for (int is = 0; is < PARAM.inp.nspin; ++is)
{
this->o_delta(0,hl) += dm_hl[hl][is](nu, mu) * this->H_V_delta[0][index];
}
}
}
}
Parallel_Reduce::reduce_all(this->o_delta(0, hl));
}
return;
}


//calculating the correction of (LUMO-HOMO) energies, i.e., band gap corrections
//for multi_k calculations
void LCAO_Deepks::cal_o_delta(const std::vector<std::vector<ModuleBase::ComplexMatrix>>& dm_hl,
const int nks)
{
ModuleBase::TITLE("LCAO_Deepks", "cal_o_delta_k");

for(int ik=0; ik<nks; ik++)
this->o_delta.zero_out();
for (int ik = 0; ik < nks; ik++)
{
for (int hl=0; hl<1; hl++)
for (int hl = 0; hl < 1; ++hl)
{
std::complex<double> o_delta_k=std::complex<double>(0.0,0.0);
TK o_delta_tmp = TK(0.0);
for (int i = 0; i < PARAM.globalv.nlocal; ++i)
{
for (int j = 0; j < PARAM.globalv.nlocal; ++j)
{
const int mu = pv->global2local_row(j);
const int nu = pv->global2local_col(i);

if (mu >= 0 && nu >= 0)
{
int iic;
Expand All @@ -72,16 +38,40 @@ void LCAO_Deepks::cal_o_delta(const std::vector<std::vector<ModuleBase::ComplexM
{
iic = mu * pv->ncol + nu;
}
o_delta_k += dm_hl[hl][ik](nu, mu) * this->H_V_delta_k[ik][iic];
if constexpr (std::is_same<TK, double>::value)
{
for (int is = 0; is < PARAM.inp.nspin; ++is)
{
o_delta_tmp += dm_hl[hl][is](nu, mu) * this->H_V_delta[0][iic];
}
}
else
{
o_delta_tmp += dm_hl[hl][ik](nu, mu) * this->H_V_delta_k[ik][iic];
}
}
} //end j
} //end i
Parallel_Reduce::reduce_all(o_delta_k);
this->o_delta(ik,hl) = o_delta_k.real();
}// end hl
}// end nks

}
}
Parallel_Reduce::reduce_all(o_delta_tmp);
if constexpr (std::is_same<TK, double>::value)
{
this->o_delta(ik,hl) = o_delta_tmp;
}
else
{
this->o_delta(ik,hl) = o_delta_tmp.real();
}
}
}
return;
}

template void LCAO_Deepks::cal_o_delta<double, ModuleBase::matrix>(
const std::vector<std::vector<ModuleBase::matrix>>& dm_hl,
const int nks);

template void LCAO_Deepks::cal_o_delta<std::complex<double>, ModuleBase::ComplexMatrix>(
const std::vector<std::vector<ModuleBase::ComplexMatrix>>& dm_hl,
const int nks);

#endif
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