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Bug: Fix convergence problem of spin-polarized metaGGA calculation for nspin=2 #3328

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Merged
WHUweiqingzhou merged 4 commits into from
Dec 12, 2023
Merged

Bug: Fix convergence problem of spin-polarized metaGGA calculation for nspin=2 #3328

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96570fc
fix set_zero in elecstate_lcao
WHUweiqingzhou Dec 12, 2023
d00dfb7
fix possible memory leak of kin in mix_rho()
WHUweiqingzhou Dec 12, 2023
faafafa
refactor set_mixing & mix_reset
WHUweiqingzhou Dec 12, 2023
cce59d5
Merge branch 'develop' into fix_metagga_nspin2
kirk0830 Dec 12, 2023
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7 changes: 5 additions & 2 deletions source/module_elecstate/elecstate_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -150,7 +150,10 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d

if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[0], this->charge->nrxx);
for (int is = 0; is < GlobalV::NSPIN; is++)
{
ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
}
Gint_inout inout1(this->loc->DM_R, this->charge->kin_r, Gint_Tools::job_type::tau);
this->uhm->GK.cal_gint(&inout1);
}
Expand Down Expand Up @@ -222,7 +225,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
{
for (int is = 0; is < GlobalV::NSPIN; is++)
{
ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[0], this->charge->nrxx);
ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
}
Gint_inout inout1(this->loc->DM, this->charge->kin_r, Gint_Tools::job_type::tau);
this->uhm->GG.cal_gint(&inout1);
Expand Down
25 changes: 18 additions & 7 deletions source/module_elecstate/module_charge/charge_mixing.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -89,6 +89,7 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
#endif

// Note: we can not init tau_mdata here temporarily, since set_xc_type() is after it.
// you can find initalize tau_mdata in mix_reset();
// this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double));
return;
}
Expand Down Expand Up @@ -463,6 +464,7 @@ void Charge_Mixing::mix_reset()
{
this->mixing->reset();
this->rho_mdata.reset();
// initailize tau_mdata
if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
{
if (GlobalV::SCF_THR_TYPE == 1)
Expand All @@ -476,8 +478,9 @@ void Charge_Mixing::mix_reset()
this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double));
}
}
// reset for paw
#ifdef USE_PAW
if(GlobalV::use_paw) this->mixing->init_mixing_data(this->nhat_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double));
this->nhat_mdata.reset();
#endif
}

Expand Down Expand Up @@ -507,12 +510,16 @@ void Charge_Mixing::mix_rho(Charge* chr)
if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
{
kin_r123.resize(GlobalV::NSPIN * nrxx);
for (int is = 0; is < GlobalV::NSPIN; ++is)
{
double* kin_r123_is = kin_r123.data() + is * nrxx;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 512)
#endif
for(int ir = 0 ; ir < GlobalV::NSPIN * nrxx ; ++ir)
{
kin_r123[ir] = chr->kin_r[0][ir];
for(int ir = 0 ; ir < nrxx ; ++ir)
{
kin_r123_is[ir] = chr->kin_r[is][ir];
}
}
}
#ifdef USE_PAW
Expand Down Expand Up @@ -569,12 +576,16 @@ void Charge_Mixing::mix_rho(Charge* chr)

if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
{
for (int is = 0; is < GlobalV::NSPIN; ++is)
{
double* kin_r123_is = kin_r123.data() + is * nrxx;
#ifdef _OPENMP
#pragma omp parallel for schedule(static, 512)
#endif
for(int ir = 0 ; ir < GlobalV::NSPIN * nrxx ; ++ir)
{
chr->kin_r_save[0][ir] = kin_r123[ir];
for(int ir = 0 ; ir < nrxx ; ++ir)
{
chr->kin_r_save[is][ir] = kin_r123_is[ir];
}
}
}

Expand Down