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Feature: add cout time for exx calculation #3547

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Merged
dyzheng merged 1 commit into from
Jan 29, 2024
Merged

Feature: add cout time for exx calculation #3547

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8 changes: 6 additions & 2 deletions source/module_ri/Exx_LRI_interface.h
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Original file line number Diff line number Diff line change
@@ -1,4 +1,6 @@
#pragma once
#ifndef EXX_LRI_INTERFACE_H
#define EXX_LRI_INTERFACE_H

#include "Exx_LRI.h"
#include "module_ri/Mix_DMk_2D.h"
#include <memory>
Expand Down Expand Up @@ -55,4 +57,6 @@ class Exx_LRI_Interface
int two_level_step = 0;
};

#include "Exx_LRI_interface.hpp"
#include "Exx_LRI_interface.hpp"

#endif
61 changes: 37 additions & 24 deletions source/module_ri/Exx_LRI_interface.hpp
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Original file line number Diff line number Diff line change
@@ -1,9 +1,14 @@
#ifndef EXX_LRI_INTERFACE_HPP
#define EXX_LRI_INTERFACE_HPP

#include "Exx_LRI_interface.h"
#include "module_ri/exx_abfs-jle.h"
#include "module_ri/exx_opt_orb.h"
#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"

#include <sys/time.h>

template<typename T, typename Tdata>
void Exx_LRI_Interface<T, Tdata>::write_Hexxs(const std::string& file_name) const
{
Expand Down Expand Up @@ -32,13 +37,9 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const K_Vectors& kv, const Charg
if ( GlobalC::exx_info.info_global.cal_exx )
{
if (GlobalC::ucell.atoms[0].ncpp.xc_func == "HF" || GlobalC::ucell.atoms[0].ncpp.xc_func == "PBE0" || GlobalC::ucell.atoms[0].ncpp.xc_func == "HSE")
{
XC_Functional::set_xc_type("pbe");
}
else if (GlobalC::ucell.atoms[0].ncpp.xc_func == "SCAN0")
{
XC_Functional::set_xc_type("scan");
}

this->exx_ptr->cal_exx_ions();
}
Expand All @@ -57,13 +58,9 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const K_Vectors& kv, const Charg
{
this->mix_DMk_2D.set_nks(kv.nks, GlobalV::GAMMA_ONLY_LOCAL);
if(GlobalC::exx_info.info_global.separate_loop)
{
this->mix_DMk_2D.set_mixing(nullptr);
}
else
{
this->mix_DMk_2D.set_mixing(chgmix.mixing);
}
}
// for exx two_level scf
this->two_level_step = 0;
Expand Down Expand Up @@ -139,25 +136,28 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
}
else
{
hamilt::Operator<std::complex<double>>* exx;
if(GlobalV::NSPIN < 4)
{
hamilt::HamiltLCAO<std::complex<double>, double>* hamilt_lcao =
dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(&hamilt);
exx = new hamilt::OperatorEXX<hamilt::OperatorLCAO<std::complex<double>, double>>(&lm,
hamilt_lcao->getHR(),
&(hamilt_lcao->getHk(&lm)),
kv);
hamilt::HamiltLCAO<std::complex<double>, double>* hamilt_lcao
= dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(&hamilt);
hamilt::Operator<std::complex<double>>* exx
= new hamilt::OperatorEXX<hamilt::OperatorLCAO<std::complex<double>, double>>(
&lm,
hamilt_lcao->getHR(),
&(hamilt_lcao->getHk(&lm)),
kv);
hamilt_lcao->getOperator()->add(exx);
}
else
{
hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>* hamilt_lcao =
dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(&hamilt);
exx = new hamilt::OperatorEXX<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>>(&lm,
hamilt_lcao->getHR(),
&(hamilt_lcao->getHk(&lm)),
kv);
hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>* hamilt_lcao
= dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(&hamilt);
hamilt::Operator<std::complex<double>>* exx
= new hamilt::OperatorEXX<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>>(
&lm,
hamilt_lcao->getHR(),
&(hamilt_lcao->getHk(&lm)),
kv);
hamilt_lcao->getOperator()->add(exx);
}
}
Expand Down Expand Up @@ -207,6 +207,9 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].ncpp.xc_func);
}

std::cout << " Updating EXX " << std::flush;
timeval t_start; gettimeofday(&t_start, NULL);

const bool flag_restart = (this->two_level_step == 0) ? true : false;
this->mix_DMk_2D.mix(dm.get_DMK_vector(), flag_restart);

Expand All @@ -217,10 +220,20 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
: RI_2D_Comm::split_m2D_ktoR<Tdata>(*this->exx_ptr->p_kv, this->mix_DMk_2D.get_DMk_k_out(), *dm.get_paraV_pointer());
this->exx_ptr->cal_exx_elec(Ds, *dm.get_paraV_pointer());
iter = 0;
std::cout << " Updating EXX and rerun SCF" << std::endl;
this->two_level_step++;

timeval t_end; gettimeofday(&t_end, NULL);
std::cout << "and rerun SCF\t"
<< std::setprecision(3) << std::setiosflags(std::ios::scientific)
<< (double)(t_end.tv_sec-t_start.tv_sec) + (double)(t_end.tv_usec-t_start.tv_usec)/1000000.0
<< std::defaultfloat << " (s)" << std::endl;
return false;
}
}
return true;
}
else
{
return true;
}
}

#endif