abacus-develop/source/source_relax/relax_driver.cpp at develop · pplab/abacus-develop · GitHub

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#include "relax_driver.h"

#include "source_base/global_file.h"

#include "source_pw/module_pwdft/global.h" // use chr.

#include "source_io/cif_io.h"

#include "source_io/json_output/output_info.h"

#include "source_io/output_log.h"

#include "source_io/print_info.h"

#include "source_io/read_exit_file.h"

#include "source_io/module_parameter/parameter.h"

#include "source_cell/print_cell.h"

void Relax_Driver::relax_driver(

ModuleESolver::ESolver* p_esolver,

UnitCell& ucell,

const Input_para& inp)

{

ModuleBase::TITLE("Relax_Driver", "relax_driver");

ModuleBase::timer::tick("Relax_Driver", "relax_driver");

if (inp.calculation == "relax" || inp.calculation == "cell-relax" )

{

if (!inp.relax_new) // traditional relax

{

rl_old.init_relax(ucell.nat);

}

else // relax new

{

rl.init_relax(ucell.nat);

}

this->istep = 1;

int force_step = 1;

int stress_step = 1;

bool stop = false;

while (istep <= inp.relax_nmax && !stop)

{

time_t estart = time(nullptr);

if (inp.out_level == "ie"

&& (inp.calculation == "relax"

|| inp.calculation == "cell-relax"

|| inp.calculation == "scf"

|| inp.calculation == "nscf")

&& (inp.esolver_type != "lr"))

{

ModuleIO::print_screen(stress_step, force_step, istep);

}

#ifdef __RAPIDJSON

Json::init_output_array_obj();

#endif //__RAPIDJSON

// mohan added eiter to count for the electron iteration number, 2021-01-28

p_esolver->runner(ucell, istep - 1);

time_t eend = time(nullptr);

time_t fstart = time(nullptr);

ModuleBase::matrix force;

ModuleBase::matrix stress;

// I'm considering putting force and stress

// as part of ucell and use ucell to pass information

// back and forth between esolver and relaxation

// but I'll use force and stress explicitly here for now

// calculate the total energy

this->etot = p_esolver->cal_energy();

// calculate and gather all parts of total ionic forces

if (inp.cal_force)

{

p_esolver->cal_force(ucell, force);

}

else

{

// do nothing

}

// calculate and gather all parts of stress

if (inp.cal_stress)

{

p_esolver->cal_stress(ucell, stress);

}

else

{

// do nothing

}

if (inp.calculation == "relax" || inp.calculation == "cell-relax")

{

if (inp.relax_new)

{

stop = rl.relax_step(ucell, force, stress, this->etot);

// mohan added 2025-07-14

stress_step = istep+1;

force_step = 1;

}

else

{

stop = rl_old.relax_step(istep,

this->etot,

ucell,

force,

stress,

force_step,

stress_step);

}

bool need_orb = inp.basis_type == "pw";

need_orb = need_orb && inp.init_wfc.substr(0, 3) == "nao";

need_orb = need_orb || inp.basis_type == "lcao";

need_orb = need_orb || inp.basis_type == "lcao_in_pw";

std::stringstream ss, ss1;

ss << PARAM.globalv.global_out_dir << "STRU_ION_D";

unitcell::print_stru_file(ucell,

ucell.atoms,

ucell.latvec,

ss.str(),

inp.nspin,

true,

inp.calculation == "md",

inp.out_mul,

need_orb,

PARAM.globalv.deepks_setorb,

GlobalV::MY_RANK);

if (Ions_Move_Basic::out_stru)

{

ss1 << PARAM.globalv.global_out_dir << "STRU_ION";

ss1 << istep << "_D";

unitcell::print_stru_file(ucell,

ucell.atoms,

ucell.latvec,

ss1.str(),

inp.nspin,

true,

inp.calculation == "md",

inp.out_mul,

need_orb,

PARAM.globalv.deepks_setorb,

GlobalV::MY_RANK);

ModuleIO::CifParser::write(PARAM.globalv.global_out_dir + "STRU_NOW.cif",

ucell,

"# Generated by ABACUS ModuleIO::CifParser",

"data_?");

}

ModuleIO::output_after_relax(stop, p_esolver->conv_esolver, GlobalV::ofs_running);

}// end relax or cell_relax

#ifdef __RAPIDJSON

// add the energy to outout

Json::add_output_energy(p_esolver->cal_energy() * ModuleBase::Ry_to_eV);

// add Json of cell coo stress force

double unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8;

double fac = ModuleBase::Ry_to_eV / 0.529177;

Json::add_output_cell_coo_stress_force(&ucell, force, fac, stress, unit_transform);

#endif //__RAPIDJSON

if (stop == false)

{

stop = ModuleIO::read_exit_file(GlobalV::MY_RANK, "EXIT", GlobalV::ofs_running);

}

time_t fend = time(nullptr);

++istep;

} // end while (istep <= inp.relax_nmax && !stop)

if (inp.calculation == "relax" || inp.calculation == "cell-relax")

{

if (istep-1 == inp.relax_nmax)

{

std::cout << "\n ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" << std::endl;

std::cout << " Geometry relaxation stops here due to reaching the maximum " << std::endl;

std::cout << " relaxation steps. More steps are needed to converge the results " << std::endl;

std::cout << " ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" << std::endl;

}

else

{

std::cout << "\n ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" << std::endl;

std::cout << " Geometry relaxation thresholds are reached within " << istep-1 << " steps." << std::endl;

std::cout << " ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" << std::endl;

}

else

{

// do nothing

}

if (inp.relax_nmax == 0)

{

std::cout << "-----------------------------------------------" << std::endl;

std::cout << " relax_nmax = 0, DRY RUN TEST SUCCEEDS :)" << std::endl;

std::cout << "-----------------------------------------------" << std::endl;

}

else

{

// do nothing

}

ModuleBase::timer::tick("Relax_Driver", "relax_driver");

return;

}

abacus-develop/source/source_relax/relax_driver.cpp at develop · pplab/abacus-develop · GitHub

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