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Feature: improved implementation of kerker preconditioner #3133

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Merged
merged 3 commits into from
Nov 2, 2023
Merged

Feature: improved implementation of kerker preconditioner #3133

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1e0be3a
improved implementation of kerker preconditioner
WHUweiqingzhou Nov 1, 2023
bf442fa
fix bug in charge_mixing_test
WHUweiqingzhou Nov 2, 2023
6b8df34
Merge branch 'develop' into develop
WHUweiqingzhou Nov 2, 2023
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20 changes: 7 additions & 13 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 @@ -108,15 +108,9 @@ void Charge_Mixing::auto_set(const double& bandgap_in, const UnitCell& ucell_)
}
}
}
// auto set kerker mixing for trans metal system
if (has_trans_metal)
{
this->mixing_gg0 = 1.5;
}
else
{
this->mixing_gg0 = 0.0;
}
// auto set kerker mixing_gg0 = 1.0 as default
this->mixing_gg0 = 1.0;

GlobalV::ofs_running << " Autoset mixing_gg0 to " << this->mixing_gg0 << std::endl;
GlobalV::ofs_running << "-------------------------------------" << std::endl;
// auto set for inhomogeneous system
Expand Down Expand Up @@ -362,7 +356,7 @@ void Charge_Mixing::mix_rho(Charge* chr)

void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)
{
if (this->mixing_gg0 <= 0.0)
if (this->mixing_gg0 <= 0.0 || this->mixing_beta <= 0.1)
return;
const double fac = this->mixing_gg0;
const double gg0 = std::pow(fac * 0.529177 / GlobalC::ucell.tpiba, 2);
Expand All @@ -374,7 +368,7 @@ void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)
for (int ig = 0; ig < this->rhopw->npw; ++ig)
{
double gg = this->rhopw->gg[ig];
double filter_g = std::max(gg / (gg + gg0), 0.1);
double filter_g = std::max(gg / (gg + gg0), 0.1 / this->mixing_beta);
drhog[is * this->rhopw->npw + ig] *= filter_g;
}
}
Expand All @@ -383,7 +377,7 @@ void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)

void Charge_Mixing::Kerker_screen_real(double* drhor)
{
if (this->mixing_gg0 <= 0.0)
if (this->mixing_gg0 <= 0.0 || this->mixing_beta <= 0.1)
return;
std::vector<std::complex<double>> drhog(this->rhopw->npw * GlobalV::NSPIN);
std::vector<double> drhor_filter(this->rhopw->nrxx * GlobalV::NSPIN);
Expand All @@ -405,7 +399,7 @@ void Charge_Mixing::Kerker_screen_real(double* drhor)
for (int ig = 0; ig < this->rhopw->npw; ig++)
{
double gg = this->rhopw->gg[ig];
double filter_g = std::max(gg / (gg + gg0), 0.1);
double filter_g = std::max(gg / (gg + gg0), 0.1 / this->mixing_beta);
drhog[is * this->rhopw->npw + ig] *= (1 - filter_g);
}
}
Expand Down
8 changes: 4 additions & 4 deletions source/module_elecstate/test/charge_mixing_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -148,20 +148,20 @@ TEST_F(ChargeMixingTest, AutoSetTest)
CMtest.auto_set(0.0, GlobalC::ucell);
EXPECT_EQ(CMtest.mixing_beta, 0.2);
EXPECT_EQ(CMtest.mixing->mixing_beta, 0.2);
EXPECT_EQ(CMtest.mixing_gg0, 0.0);
EXPECT_EQ(CMtest.mixing_gg0, 1.0);

CMtest.need_auto_set();
CMtest.auto_set(1.0, GlobalC::ucell);
EXPECT_EQ(CMtest.mixing_beta, 0.7);
EXPECT_EQ(CMtest.mixing->mixing_beta, 0.7);
EXPECT_EQ(CMtest.mixing_gg0, 0.0);
EXPECT_EQ(CMtest.mixing_gg0, 1.0);

GlobalC::ucell.atoms = new Atom[1];
GlobalC::ucell.ntype = 1;
GlobalC::ucell.atoms[0].ncpp.psd = "Sc";
CMtest.need_auto_set();
CMtest.auto_set(1.0, GlobalC::ucell);
EXPECT_EQ(CMtest.mixing_gg0, 1.5);
EXPECT_EQ(CMtest.mixing_gg0, 1.0);
}

TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
Expand Down Expand Up @@ -194,7 +194,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
{
std::complex<double> ration = drhog[i] / drhog_old[i];
double gg = this->pw_basis.gg[i];
double ration_ref = std::max(gg / (gg + gg0), 0.1);
double ration_ref = std::max(gg / (gg + gg0), 0.1 / CMtest.mixing_beta);
EXPECT_NEAR(ration.real(), ration_ref, 1e-10);
EXPECT_NEAR(ration.imag(), 0, 1e-10);
}
Expand Down