abacus-develop/source/source_estate/fp_energy.cpp at develop · deepmodeling/abacus-develop · GitHub

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#include "fp_energy.h"

#include "source_base/global_variable.h"

#include "source_base/tool_quit.h"

#include <iomanip>

#include <iostream>

namespace elecstate

{

/// @brief calculate etot

double fenergy::calculate_etot()

{

etot = eband + deband + (etxc - etxcc) + ewald_energy + hartree_energy + demet + descf + exx + efield

+ gatefield + evdw + correction_el + esol_el + esol_cav + edftu + edeepks_scf + escon + ml_exx;

return etot;

}

/// @brief calculate etot_harris

double fenergy::calculate_harris()

{

etot_harris = eband + deband_harris + (etxc - etxcc) + ewald_energy + hartree_energy + demet + descf + exx

+ efield + gatefield + evdw + correction_el + esol_el + esol_cav + edftu + edeepks_scf + escon + ml_exx;

return etot_harris;

}

/// @brief set all energies to zero

void fenergy::clear_all()

{

etot = etot_old = eband = deband = etxc = etxcc = vtxc = ewald_energy = hartree_energy = demet = descf = exx

= efield = gatefield = evdw = correction_el = etot_harris = deband_harris = esol_el = esol_cav = edftu = edeepks_scf = escon

= ml_exx = 0.0;

}

/// @brief print all energies

void fenergy::print_all() const

{

std::cout << std::resetiosflags(std::ios::scientific) << std::endl;

std::cout << std::setprecision(16) << std::endl;

std::cout << " eband=" << eband << std::endl;

std::cout << " deband=" << deband << std::endl;

std::cout << " etxc-etxcc=" << etxc - etxcc << std::endl;

std::cout << " ewld=" << ewald_energy << std::endl;

std::cout << " ehart=" << hartree_energy << std::endl;

std::cout << " entropy(-TS)=" << demet << std::endl;

std::cout << " descf=" << descf << std::endl;

std::cout << " exx=" << exx << std::endl;

std::cout << " ml_exx=" << ml_exx << std::endl;

std::cout << " efiled=" << efield << std::endl;

std::cout << " gatefiled=" << gatefield << std::endl;

std::cout << " evdw=" << evdw << std::endl;

std::cout << " correction_el=" << correction_el << std::endl;

std::cout << " esol_el=" << esol_el << std::endl;

std::cout << " esol_cav=" << esol_cav << std::endl;

std::cout << " edftu=" << edftu << std::endl;

std::cout << " edeepks_scf=" << edeepks_scf << std::endl;

std::cout << " escon=" << escon << std::endl;

std::cout << std::endl;

std::cout << " total= " << etot << std::endl;

}

/// @brief set Efermi of a specific spin

/// @param is SPIN

/// @param ef_in fermi(is)

void Efermi::set_efval(const int& is, const double& ef_in)

{

if (!two_efermi)

{

this->ef = ef_in;

}

else if (is == 0)

{

this->ef_up = ef_in;

}

else if (is == 1)

{

this->ef_dw = ef_in;

}

else

{

ModuleBase::WARNING_QUIT("energy", "Please check NSPIN when TWO_EFERMI is true");

__builtin_unreachable();

}

/// @brief get the value of fermi of a specific spin

/// @param is SPIN

/// @return value of fermi(is)

double Efermi::get_efval(const int& is) const

{

if (!two_efermi)

{

return this->ef;

}

else if (is == 0)

{

return this->ef_up;

}

else if (is == 1)

{

return this->ef_dw;

}

else

{

ModuleBase::WARNING_QUIT("energy", "Please check NSPIN when TWO_EFERMI is true");

__builtin_unreachable();

}

/// @brief get all fermi energies for all spins

/// @return all fermi energies for all spins

std::vector<double> Efermi::get_all_ef() const

{

if (two_efermi)

{

return {ef_up, ef_dw};

}

else

{

return {ef, ef}; // For NSPIN=1, ef_up=ef_dw=ef

}

} // namespace elecstate

abacus-develop/source/source_estate/fp_energy.cpp at develop · deepmodeling/abacus-develop · GitHub

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