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Fix : DeePKS for nspin = 2 and gamma point #2755

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merged 6 commits into from
Jul 28, 2023
Merged

Fix : DeePKS for nspin = 2 and gamma point #2755

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0654906
Fix : DeePKS for nspin = 2 and gamma point
Jul 26, 2023
489484b
Merge branch 'develop' into deepks
dyzheng Jul 27, 2023
fb69a1d
Fixed cal_f_delta_gamma
Jul 27, 2023
6d71e34
Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…
Jul 27, 2023
0568ed5
Merge branch 'deepks' of github.com:wenfei-li/abacus-develop into deepks
Jul 27, 2023
3b72b09
fixed test
Jul 28, 2023
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2 changes: 1 addition & 1 deletion source/module_esolver/esolver_ks_lcao_elec.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -590,7 +590,7 @@ namespace ModuleESolver
{
if (GlobalV::GAMMA_ONLY_LOCAL)
{
GlobalC::ld.cal_projected_DM(this->LOC.dm_gamma[0],
GlobalC::ld.cal_projected_DM(this->LOC.dm_gamma,
GlobalC::ucell,
GlobalC::ORB,
GlobalC::GridD);
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4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp
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Expand Up @@ -62,13 +62,13 @@ void Force_LCAO_gamma::ftable_gamma(const bool isforce,
#ifdef __DEEPKS
if (GlobalV::deepks_scf)
{
GlobalC::ld.cal_projected_DM(loc.dm_gamma[0],
GlobalC::ld.cal_projected_DM(loc.dm_gamma,
GlobalC::ucell,
GlobalC::ORB,
GlobalC::GridD);
GlobalC::ld.cal_descriptor();
GlobalC::ld.cal_gedm(GlobalC::ucell.nat);
GlobalC::ld.cal_f_delta_gamma(loc.dm_gamma[0],
GlobalC::ld.cal_f_delta_gamma(loc.dm_gamma,
GlobalC::ucell,
GlobalC::ORB,
GlobalC::GridD,
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2 changes: 1 addition & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp
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Expand Up @@ -23,7 +23,7 @@ void DeePKS<OperatorLCAO<double>>::contributeHR()
{
ModuleBase::timer::tick("DeePKS", "contributeHR");
const Parallel_Orbitals* pv = this->LM->ParaV;
GlobalC::ld.cal_projected_DM(this->loc->dm_gamma[0],
GlobalC::ld.cal_projected_DM(this->loc->dm_gamma,
GlobalC::ucell,
GlobalC::ORB,
GlobalC::GridD);
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4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/module_deepks/LCAO_deepks.h
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Expand Up @@ -271,7 +271,7 @@ class LCAO_Deepks

///calculate projected density matrix:
///pdm = sum_i,occ <phi_i|alpha1><alpha2|phi_k>
void cal_projected_DM(const ModuleBase::matrix& dm/**< [in] density matrix*/,
void cal_projected_DM(const std::vector<ModuleBase::matrix>& dm/**< [in] density matrix*/,
const UnitCell &ucell,
const LCAO_Orbitals &orb,
Grid_Driver& GridD);
Expand Down Expand Up @@ -351,7 +351,7 @@ class LCAO_Deepks
public:

//for gamma only, pulay and HF terms of force are calculated together
void cal_f_delta_gamma(const ModuleBase::matrix& dm/**< [in] density matrix*/,
void cal_f_delta_gamma(const std::vector<ModuleBase::matrix>& dm/**< [in] density matrix*/,
const UnitCell &ucell,
const LCAO_Orbitals &orb,
Grid_Driver& GridD,
Expand Down
28 changes: 17 additions & 11 deletions source/module_hamilt_lcao/module_deepks/LCAO_deepks_fdelta.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -34,7 +34,7 @@ void stress_fill(

//force for gamma only calculations
//Pulay and HF terms are calculated together
void LCAO_Deepks::cal_f_delta_gamma(const ModuleBase::matrix& dm,
void LCAO_Deepks::cal_f_delta_gamma(const std::vector<ModuleBase::matrix>& dm,
const UnitCell &ucell,
const LCAO_Orbitals &orb,
Grid_Driver& GridD,
Expand Down Expand Up @@ -142,15 +142,18 @@ void LCAO_Deepks::cal_f_delta_gamma(const ModuleBase::matrix& dm,
}
assert(ib==nlm1.size());

// HF term is minus, only one projector for each atom force.
this->F_delta(iat, 0) -= 2 * dm(iw1_local, iw2_local) * nlm[0];
this->F_delta(iat, 1) -= 2 * dm(iw1_local, iw2_local) * nlm[1];
this->F_delta(iat, 2) -= 2 * dm(iw1_local, iw2_local) * nlm[2];

// Pulay term is plus, only one projector for each atom force.
this->F_delta(ibt, 0) += 2 * dm(iw1_local, iw2_local) * nlm[0];
this->F_delta(ibt, 1) += 2 * dm(iw1_local, iw2_local) * nlm[1];
this->F_delta(ibt, 2) += 2 * dm(iw1_local, iw2_local) * nlm[2];
for(int is = 0; is < GlobalV::NSPIN; is ++)
{
// HF term is minus, only one projector for each atom force.
this->F_delta(iat, 0) -= 2 * dm[is](iw1_local, iw2_local) * nlm[0];
this->F_delta(iat, 1) -= 2 * dm[is](iw1_local, iw2_local) * nlm[1];
this->F_delta(iat, 2) -= 2 * dm[is](iw1_local, iw2_local) * nlm[2];

// Pulay term is plus, only one projector for each atom force.
this->F_delta(ibt, 0) += 2 * dm[is](iw1_local, iw2_local) * nlm[0];
this->F_delta(ibt, 1) += 2 * dm[is](iw1_local, iw2_local) * nlm[1];
this->F_delta(ibt, 2) += 2 * dm[is](iw1_local, iw2_local) * nlm[2];
}

if(isstress)
{
Expand Down Expand Up @@ -188,7 +191,10 @@ void LCAO_Deepks::cal_f_delta_gamma(const ModuleBase::matrix& dm,
{
for(int jpol=ipol;jpol<3;jpol++)
{
svnl_dalpha(ipol, jpol) += dm(iw1_local, iw2_local) * (nlm[jpol] * r0[ipol] + nlm_t[jpol] * r1[ipol]);
for(int is = 0; is < GlobalV::NSPIN; is ++)
{
svnl_dalpha(ipol, jpol) += dm[is](iw1_local, iw2_local) * (nlm[jpol] * r0[ipol] + nlm_t[jpol] * r1[ipol]);
}
}
}
}
Expand Down
2 changes: 1 addition & 1 deletion source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp
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Expand Up @@ -118,7 +118,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(double etot,
// so it is printed no matter even if deepks_out_labels is not used
if (GlobalV::GAMMA_ONLY_LOCAL)
{
ld->cal_projected_DM(dm_gamma[0], ucell, orb, GridD);
ld->cal_projected_DM(dm_gamma, ucell, orb, GridD);
}
else
{
Expand Down
9 changes: 6 additions & 3 deletions source/module_hamilt_lcao/module_deepks/LCAO_deepks_pdm.cpp
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Expand Up @@ -25,7 +25,7 @@

//this subroutine performs the calculation of projected density matrices
//pdm_m,m'=\sum_{mu,nu} rho_{mu,nu} <chi_mu|alpha_m><alpha_m'|chi_nu>
void LCAO_Deepks::cal_projected_DM(const ModuleBase::matrix &dm,
void LCAO_Deepks::cal_projected_DM(const std::vector<ModuleBase::matrix> &dm,
const UnitCell &ucell,
const LCAO_Orbitals &orb,
Grid_Driver& GridD)
Expand Down Expand Up @@ -54,7 +54,7 @@ void LCAO_Deepks::cal_projected_DM(const ModuleBase::matrix &dm,
return;
}

if(dm.nr == 0 && dm.nc ==0)
if(dm[0].nr == 0 && dm[0].nc ==0)
{
return;
}
Expand Down Expand Up @@ -134,7 +134,10 @@ void LCAO_Deepks::cal_projected_DM(const ModuleBase::matrix &dm,
for (int m2 = 0; m2 < 2 * L0 + 1; ++m2)
{
int ind = m1*nm + m2;
pdm[inl][ind] += dm(iw1_local, iw2_local)*nlm1[ib+m1]*nlm2[ib+m2];
for(int is = 0; is < dm.size(); ++is)
{
pdm[inl][ind] += dm[is](iw1_local, iw2_local)*nlm1[ib+m1]*nlm2[ib+m2];
}
}
}
ib+=nm;
Expand Down
4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp
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Expand Up @@ -94,7 +94,7 @@ void test_deepks::check_pdm(void)
if(GlobalV::GAMMA_ONLY_LOCAL)
{
this->read_dm();
this->ld.cal_projected_DM(dm[0],
this->ld.cal_projected_DM(dm,
ucell,
ORB,
Test_Deepks::GridD);
Expand Down Expand Up @@ -266,7 +266,7 @@ void test_deepks::check_f_delta()
svnl_dalpha.create(3,3);
if(GlobalV::GAMMA_ONLY_LOCAL)
{
ld.cal_f_delta_gamma(dm[0],
ld.cal_f_delta_gamma(dm,
ucell,
ORB,
Test_Deepks::GridD,
Expand Down