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

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#include "relax_nsync.h"

#include "source_base/global_function.h"

#include "source_base/global_variable.h"

#include "source_io/module_parameter/parameter.h"

#include "source_cell/update_cell.h"

void Relax_old::init_relax(const int& natom)

{

// Geometry optimization algorithm setup.

if (PARAM.inp.calculation == "relax")

{

// Ions_Move_Methods

IMM.allocate(natom);

}

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

{

// Ions_Move_Methods

IMM.allocate(natom);

// allocate arrays related to changes of lattice vectors

LCM.allocate();

}

// The interface for relaxation

bool Relax_old::relax_step(const int& istep,

const double& energy,

UnitCell& ucell,

ModuleBase::matrix force,

ModuleBase::matrix stress,

int& force_step,

int& stress_step)

{

ModuleBase::TITLE("Relax_old", "relax_step");

// should not do it this way, will change after the refactor of ucell class

ucell.ionic_position_updated = false;

ucell.cell_parameter_updated = false;

// stop in last step

if (istep == PARAM.inp.relax_nmax)

{

return true;

}

// choose what to do next

if (PARAM.inp.calculation != "cell-relax") {

force_step = istep;

}

if (this->if_do_relax(ucell))

{

// do relax calculation and generate next structure

bool converged = false;

converged = this->do_relax(istep, force, energy, ucell, force_step);

if (!converged)

{

ucell.ionic_position_updated = true;

return converged;

}

else if (PARAM.inp.calculation != "cell-relax")

{

return converged;

}

if (this->if_do_cellrelax(ucell))

{

// do cell relax calculation and generate next structure

bool converged = false;

converged = this->do_cellrelax(istep, stress_step, stress, energy, ucell);

if (!converged)

{

force_step = 1;

stress_step++;

ucell.cell_parameter_updated = true;

unitcell::setup_cell_after_vc(ucell,GlobalV::ofs_running);

ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL");

}

return converged;

}

return true;

}

bool Relax_old::if_do_relax(const UnitCell& ucell)

{

ModuleBase::TITLE("Relax_old", "if_do_relax");

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

{

if (!ucell.if_atoms_can_move())

{

ModuleBase::WARNING("Ions", "No atom is allowed to move!");

return false;

}

// if(!IMM.get_converged()) return 1;

else

{

assert(PARAM.inp.cal_force == 1);

return true;

}

else {

return false;

}

bool Relax_old::if_do_cellrelax(const UnitCell& ucell)

{

ModuleBase::TITLE("Relax_old", "if_do_cellrelax");

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

{

if (!ucell.if_cell_can_change())

{

ModuleBase::WARNING("Ions", "Lattice vectors are not allowed to change!");

return false;

}

else if (ucell.if_atoms_can_move() && !IMM.get_converged())

{

GlobalV::ofs_running << "Note: Need to wait for atomic relaxation first!";

return false;

}

else

{

assert(PARAM.inp.cal_stress == 1);

return true;

}

else {

return false;

}

bool Relax_old::do_relax(const int& istep,

const ModuleBase::matrix& ionic_force,

const double& total_energy,

UnitCell& ucell,

int& jstep)

{

ModuleBase::TITLE("Relax_old", "do_relax");

IMM.cal_movement(istep, jstep, ionic_force, total_energy, ucell);

++jstep;

return IMM.get_converged();

}

bool Relax_old::do_cellrelax(const int& istep,

const int& stress_step,

const ModuleBase::matrix& stress,

const double& total_energy,

UnitCell& ucell)

{

ModuleBase::TITLE("Relax_old", "do_cellrelax");

LCM.cal_lattice_change(istep, stress_step, stress, total_energy, ucell);

return LCM.get_converged();

}

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

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