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Refactor: split Charge_Mixing::set_mixing into set_mixing and init_mixing #3601

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Merged
dyzheng merged 3 commits into from
Feb 5, 2024
Merged

Refactor: split Charge_Mixing::set_mixing into set_mixing and init_mixing #3601

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9319fe5
define Charge_Mixing::init_mixing()
WHUweiqingzhou Feb 5, 2024
2507090
use init_mixing() to replace set_mixing() in eachiterinit()
WHUweiqingzhou Feb 5, 2024
715cf9b
polish charge_mixing_test to protect init_mixing()
WHUweiqingzhou Feb 5, 2024
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51 changes: 38 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 @@ -52,6 +52,11 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
ModuleBase::WARNING_QUIT("Charge_Mixing", "You'd better set mixing_beta_mag >= 0.0!");
}

if (!(this->mixing_mode == "plain" || this->mixing_mode == "broyden" || this->mixing_mode == "pulay"))
{
ModuleBase::WARNING_QUIT("Charge_Mixing", "This Mixing mode is not implemended yet,coming soon.");
}

// print into running.log
GlobalV::ofs_running<<"\n----------- Double Check Mixing Parameters Begin ------------"<<std::endl;
GlobalV::ofs_running<<"mixing_type: "<< this->mixing_mode <<std::endl;
Expand All @@ -70,6 +75,17 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
GlobalV::ofs_running<<"mixing_ndim: "<< this->mixing_ndim <<std::endl;
GlobalV::ofs_running<<"----------- Double Check Mixing Parameters End ------------"<<std::endl;

return;
}

void Charge_Mixing::init_mixing()
{
// this init should be called at the 1-st iteration of each scf loop

ModuleBase::TITLE("Charge_Mixing", "init_mixing");
ModuleBase::timer::tick("Charge_Mixing", "init_mixing");

// (re)construct mixing object
if (this->mixing_mode == "broyden")
{
delete this->mixing;
Expand All @@ -89,6 +105,7 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
{
ModuleBase::WARNING_QUIT("Charge_Mixing", "This Mixing mode is not implemended yet,coming soon.");
}

if (GlobalV::double_grid)
{
// ONLY smooth part of charge density is mixed by specific mixing method
Expand All @@ -97,6 +114,8 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
this->mixing_highf = new Base_Mixing::Plain_Mixing(this->mixing_beta);
}

// allocate memory for mixing data, if exists, free it first and then allocate new memory
// initailize rho_mdata
if (GlobalV::SCF_THR_TYPE == 1)
{
if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE > 0 )
Expand All @@ -123,14 +142,29 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double));
}
}

// initailize tau_mdata
if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
{
if (GlobalV::SCF_THR_TYPE == 1)
{
this->mixing->init_mixing_data(this->tau_mdata,
this->rhopw->npw * GlobalV::NSPIN,
sizeof(std::complex<double>));
}
else
{
this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double));
}
}

// initailize nhat_mdata
#ifdef USE_PAW
if(GlobalV::use_paw) this->mixing->init_mixing_data(this->nhat_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double));
#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));
ModuleBase::timer::tick("Charge_Mixing", "init_mixing");

return;
}

Expand Down Expand Up @@ -933,16 +967,7 @@ void Charge_Mixing::mix_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)
{
this->mixing->init_mixing_data(this->tau_mdata,
this->rhopw->npw * GlobalV::NSPIN,
sizeof(std::complex<double>));
}
else
{
this->mixing->init_mixing_data(this->tau_mdata, this->rhopw->nrxx * GlobalV::NSPIN, sizeof(double));
}
this->tau_mdata.reset();
}
// reset for paw
#ifdef USE_PAW
Expand Down
42 changes: 24 additions & 18 deletions source/module_elecstate/module_charge/charge_mixing.h
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Original file line number Diff line number Diff line change
Expand Up @@ -24,24 +24,6 @@ class Charge_Mixing
Charge_Mixing();
~Charge_Mixing();

/**
* @brief reset mixing
*/
void mix_reset();

/**
* @brief charge mixing
* @param chr pointer of Charge object
*/
void mix_rho(Charge* chr);

/**
* @brief density matrix mixing, only for LCAO
* @param DM pointer of DensityMatrix object
*/
void mix_dmr(elecstate::DensityMatrix<double, double>* DM);
void mix_dmr(elecstate::DensityMatrix<std::complex<double>, double>* DM);

/**
* @brief Set all private mixing paramters
* @param mixing_mode_in mixing mode: "plain", "broyden", "pulay"
Expand All @@ -66,17 +48,41 @@ class Charge_Mixing
const double& mixing_angle_in,
const bool& mixing_dmr_in);

/**
* @brief initialize mixing, including constructing mixing and allocating memory for mixing data
* @brief this function should be called at eachiterinit()
*/
void init_mixing();

/**
* @brief allocate memory of dmr_mdata
* @param nnr size of real-space density matrix
*/
void allocate_mixing_dmr(int nnr);

/**
* @brief charge mixing
* @param chr pointer of Charge object
*/
void mix_rho(Charge* chr);

/**
* @brief density matrix mixing, only for LCAO
* @param DM pointer of DensityMatrix object
*/
void mix_dmr(elecstate::DensityMatrix<double, double>* DM);
void mix_dmr(elecstate::DensityMatrix<std::complex<double>, double>* DM);

/**
* @brief Get the drho
*
*/
double get_drho(Charge* chr, const double nelec);

/**
* @brief reset mixing, actually we only call init_mixing() to reset mixing instead of this function
*/
void mix_reset();

/**
* @brief Set the smooth and dense grids
Expand Down
107 changes: 67 additions & 40 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 @@ -52,15 +52,13 @@ UnitCell ucell;
* - Tested Functions:
* - SetMixingTest:
* Charge_Mixing::set_mixing(mixing_mode_in,mixing_beta_in,mixing_ndim_in,mixing_gg0_in,mixing_tau_in)
* Charge_Mixing::init_mixing()
* Charge_Mixing::set_rhopw(rhopw_in)
* Charge_Mixing::get_mixing_mode()
* Charge_Mixing::get_mixing_beta()
* Charge_Mixing::get_mixing_ndim()
* Charge_Mixing::get_mixing_gg0()
* - set the basic parameters of class charge_mixing
* - AutoSetTest: Charge_Mixing::auto_set(bandgap_in, ucell_)
* Charge_Mixing::need_auto_set()
* - auto-set the parameters of class charge_mixing
* - KerkerScreenTest: Charge_Mixing::Kerker_screen_recip(drhog)
* Charge_Mixing::Kerker_screen_real(drhog)
* - screen drho with Kerker method
Expand Down Expand Up @@ -120,8 +118,6 @@ TEST_F(ChargeMixingTest, SetMixingTest)
GlobalV::MIXING_NDIM = 1;
GlobalV::MIXING_GG0 = 1.0;

FUNC_TYPE = 1;
GlobalV::SCF_THR_TYPE = 1;
CMtest.set_mixing(GlobalV::MIXING_MODE,
GlobalV::MIXING_BETA,
GlobalV::MIXING_NDIM,
Expand All @@ -132,7 +128,6 @@ TEST_F(ChargeMixingTest, SetMixingTest)
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
EXPECT_EQ(CMtest.rho_mdata.length, pw_basis.npw);
EXPECT_EQ(CMtest.get_mixing_mode(), "broyden");
EXPECT_EQ(CMtest.get_mixing_beta(), 1.0);
EXPECT_EQ(CMtest.get_mixing_ndim(), 1);
Expand All @@ -144,23 +139,8 @@ TEST_F(ChargeMixingTest, SetMixingTest)
EXPECT_EQ(CMtest.mixing_angle, -10.0);
EXPECT_EQ(CMtest.mixing_dmr, false);

GlobalV::SCF_THR_TYPE = 2;
CMtest.set_mixing(GlobalV::MIXING_MODE,
GlobalV::MIXING_BETA,
GlobalV::MIXING_NDIM,
GlobalV::MIXING_GG0,
GlobalV::MIXING_TAU,
GlobalV::MIXING_BETA_MAG,
GlobalV::MIXING_GG0_MAG,
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
EXPECT_EQ(CMtest.rho_mdata.length, pw_basis.nrxx);

FUNC_TYPE = 3;
GlobalV::MIXING_TAU = true;
GlobalV::MIXING_MODE = "plain";
GlobalV::SCF_THR_TYPE = 1;
CMtest.set_mixing(GlobalV::MIXING_MODE,
GlobalV::MIXING_BETA,
GlobalV::MIXING_NDIM,
Expand All @@ -171,25 +151,9 @@ TEST_F(ChargeMixingTest, SetMixingTest)
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
CMtest.mix_reset();
EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.npw);
EXPECT_EQ(CMtest.mixing_mode, "plain");
EXPECT_EQ(CMtest.mixing_tau, true);

GlobalV::SCF_THR_TYPE = 2;
CMtest.set_mixing(GlobalV::MIXING_MODE,
GlobalV::MIXING_BETA,
GlobalV::MIXING_NDIM,
GlobalV::MIXING_GG0,
GlobalV::MIXING_TAU,
GlobalV::MIXING_BETA_MAG,
GlobalV::MIXING_GG0_MAG,
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
CMtest.mix_reset();
EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.nrxx);

GlobalV::MIXING_BETA = 1.1;
std::string output;
testing::internal::CaptureStdout();
Expand Down Expand Up @@ -242,6 +206,69 @@ TEST_F(ChargeMixingTest, SetMixingTest)
EXPECT_THAT(output, testing::HasSubstr("This Mixing mode is not implemended yet,coming soon."));
}

TEST_F(ChargeMixingTest, InitMixingTest)
{
omp_set_num_threads(1);
GlobalV::NSPIN = 1;
FUNC_TYPE = 1;
Charge_Mixing CMtest;
CMtest.set_rhopw(&pw_basis, &pw_basis);

CMtest.set_mixing(GlobalV::MIXING_MODE,
GlobalV::MIXING_BETA,
GlobalV::MIXING_NDIM,
GlobalV::MIXING_GG0,
GlobalV::MIXING_TAU,
GlobalV::MIXING_BETA_MAG,
GlobalV::MIXING_GG0_MAG,
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);

GlobalV::SCF_THR_TYPE = 1;
CMtest.init_mixing();
EXPECT_EQ(CMtest.rho_mdata.length, pw_basis.npw);

GlobalV::SCF_THR_TYPE = 2;
CMtest.init_mixing();
EXPECT_EQ(CMtest.rho_mdata.length, pw_basis.nrxx);

GlobalV::NSPIN = 4;
CMtest.init_mixing();
EXPECT_EQ(CMtest.rho_mdata.length, 4 * pw_basis.nrxx);

GlobalV::NSPIN = 1;
GlobalV::MIXING_TAU = true;
CMtest.set_mixing(GlobalV::MIXING_MODE,
GlobalV::MIXING_BETA,
GlobalV::MIXING_NDIM,
GlobalV::MIXING_GG0,
GlobalV::MIXING_TAU,
GlobalV::MIXING_BETA_MAG,
GlobalV::MIXING_GG0_MAG,
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
FUNC_TYPE = 3;
CMtest.init_mixing();
EXPECT_EQ(CMtest.tau_mdata.length, pw_basis.nrxx);

GlobalV::NSPIN = 4;
GlobalV::MIXING_ANGLE = 1.0;
CMtest.set_mixing(GlobalV::MIXING_MODE,
GlobalV::MIXING_BETA,
GlobalV::MIXING_NDIM,
GlobalV::MIXING_GG0,
GlobalV::MIXING_TAU,
GlobalV::MIXING_BETA_MAG,
GlobalV::MIXING_GG0_MAG,
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
CMtest.init_mixing();
EXPECT_EQ(CMtest.rho_mdata.length, 2 * pw_basis.nrxx);
}

TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
{
Charge_Mixing CMtest;
Expand Down Expand Up @@ -535,7 +562,7 @@ TEST_F(ChargeMixingTest, MixRhoTest)
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
CMtest_recip.mix_reset();
CMtest_recip.init_mixing();
for(int i = 0 ; i < nspin * npw; ++i)
{
charge._space_rhog[i] = recip_ref[i];
Expand Down Expand Up @@ -574,7 +601,7 @@ TEST_F(ChargeMixingTest, MixRhoTest)
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
CMtest_real.mix_reset();
CMtest_real.init_mixing();
for(int i = 0 ; i < nspin * nrxx; ++i)
{
charge._space_rho[i] = real_ref[i];
Expand Down Expand Up @@ -669,7 +696,7 @@ TEST_F(ChargeMixingTest, MixDoubleGridRhoTest)
GlobalV::MIXING_GG0_MIN,
GlobalV::MIXING_ANGLE,
GlobalV::MIXING_DMR);
CMtest_recip.mix_reset();
CMtest_recip.init_mixing();
for (int i = 0; i < nspin * npw; ++i)
{
charge._space_rhog[i] = recip_ref[i];
Expand Down
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