abacus-develop/source/source_esolver/esolver_of_interface.cpp at develop · pplab/abacus-develop · GitHub

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#include "esolver_of.h"

#include "source_pw/module_pwdft/global.h"

#include "source_io/module_parameter/parameter.h"

namespace ModuleESolver

{

/**

* @brief [Interface to opt]

* Initialize the opts

void ESolver_OF::init_opt()

{

if (this->opt_dcsrch_ == nullptr)

{

this->opt_dcsrch_ = new ModuleBase::Opt_DCsrch();

}

if (this->of_method_ == "tn")

{

if (this->opt_tn_ == nullptr)

{

this->opt_tn_ = new ModuleBase::Opt_TN();

}

this->opt_tn_->allocate(this->pw_rho->nrxx);

this->opt_tn_->set_para(this->dV_);

}

else if (this->of_method_ == "cg1" || this->of_method_ == "cg2")

{

if (this->opt_cg_ == nullptr)

{

this->opt_cg_ = new ModuleBase::Opt_CG();

}

this->opt_cg_->allocate(this->pw_rho->nrxx);

this->opt_cg_->set_para(this->dV_);

this->opt_dcsrch_->set_paras(1e-4, 1e-2);

}

else if (this->of_method_ == "bfgs")

{

ModuleBase::WARNING_QUIT("esolver_of", "BFGS is not supported now.");

return;

}

// optimize theta if nspin=2

if (PARAM.inp.nspin == 2)

{

this->opt_cg_mag_ = new ModuleBase::Opt_CG;

this->opt_cg_mag_->allocate(PARAM.inp.nspin);

}

void ESolver_OF::cal_potential_wrapper(double* ptemp_phi, double* rdLdphi)

{

this->bound_cal_potential_(ptemp_phi, rdLdphi);

}

/**

* @brief [Interface to opt]

* Call optimization methods to get the optimization direction

void ESolver_OF::get_direction(UnitCell& ucell)

{

for (int is = 0; is < PARAM.inp.nspin; ++is)

{

if (this->of_method_ == "tn")

{

this->tn_spin_flag_ = is;

opt_tn_->next_direct(this->pphi_[is],

this->pdLdphi_[is],

this->flag_,

this->pdirect_[is],

this,

&ESolver_OF::cal_potential_wrapper);

}

else if (this->of_method_ == "cg1")

{

opt_cg_->next_direct(this->pdLdphi_[is], 1, this->pdirect_[is]);

}

else if (this->of_method_ == "cg2")

{

opt_cg_->next_direct(this->pdLdphi_[is], 2, this->pdirect_[is]);

}

else if (this->of_method_ == "bfgs")

{

return;

}

else

{

ModuleBase::WARNING_QUIT("ESolver_OF", "of_method must be one of CG, TN, or BFGS.");

}

/**

* @brief [Interface to opt]

* Call line search to find the best step length

* @param dEdtheta d E / d theta

* @param ptemp_phi

* @param ucell

void ESolver_OF::get_step_length(double* dEdtheta, double** ptemp_phi, UnitCell& ucell)

{

double temp_energy = 0.0; // energy of temp_phi and temp_rho

double kinetic_energy = 0.0; // kinetic energy

double pseudopot_energy = 0.0; // electron-ion interaction energy

if (PARAM.inp.nspin == 1)

{

int numDC = 0; // iteration number of line search

strcpy(this->task_, "START");

while (true)

{

// update energy

this->pelec->cal_energies(2);

temp_energy = this->pelec->f_en.etot;

kinetic_energy = this->kedf_manager_->get_energy(); // kinetic energy

pseudopot_energy = this->inner_product(this->pelec->pot->get_fixed_v(),

this->ptemp_rho_->rho[0],

this->pw_rho->nrxx,

this->dV_);

Parallel_Reduce::reduce_all(pseudopot_energy);

temp_energy += kinetic_energy + pseudopot_energy;

// line search to update theta[0]

this->opt_dcsrch_->dcSrch(temp_energy, dEdtheta[0], this->theta_[0], this->task_);

numDC++;

// decide what to do next according to the output of line search

if (strncmp(this->task_, "FG", 2) == 0) // continue line search

{

// update tempPhi and tempRho

for (int i = 0; i < this->pw_rho->nrxx; ++i)

{

ptemp_phi[0][i]

= this->pphi_[0][i] * cos(this->theta_[0]) + this->pdirect_[0][i] * sin(this->theta_[0]);

this->ptemp_rho_->rho[0][i] = ptemp_phi[0][i] * ptemp_phi[0][i];

}

// get dEdtheta of new tempPhi and tempRho

this->cal_dEdtheta(ptemp_phi, this->ptemp_rho_, ucell, this->theta_, dEdtheta);

if (numDC > this->max_dcsrch_)

{

GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING "

<< "excedd the max iter number." << std::endl;

break;

}

else if (strncmp(this->task_, "CO", 2) == 0) // convergence achieved

{

break;

}

else if (strncmp(this->task_, "WA", 2) == 0) // warning of line search

{

GlobalV::ofs_warning << "ESolver_OF linesearch: WARNING " << this->task_ << std::endl;

std::cout << this->task_ << std::endl;

break;

}

else if (strncmp(this->task_, "ER", 2) == 0) // ERROR in line search

{

GlobalV::ofs_warning << "ESolver_OF linesearch: ERROR " << this->task_ << std::endl;

std::cout << this->task_ << std::endl;

break;

}

else if (PARAM.inp.nspin == 2)

{

ModuleBase::WARNING_QUIT("esolver_of", "Sorry, SPIN2 case is not supported by OFDFT for now.");

// ========================== Under testing ==========================

// this->opt_cg_mag_->refresh();

// double *pthetaDir = new double[PARAM.inp.nspin];

// double *temp_theta = new double[PARAM.inp.nspin];

// ModuleBase::GlobalFunc::ZEROS(pthetaDir, PARAM.inp.nspin);

// ModuleBase::GlobalFunc::ZEROS(temp_theta, PARAM.inp.nspin);

// double thetaAlpha = 0.;

// double alphaTol = 1e-4;

// double maxThetaDir = 0.;

// double dEdalpha = 0.;

// int thetaIter = 0;

// int numDC = 0;

// while (true)

// {

// this->opt_cg_mag_->next_direct(dEdtheta, 1, pthetaDir);

// dEdalpha = this->inner_product(dEdtheta, pthetaDir, 2, 1.);

// if (dEdalpha >= 0.)

// {

// for (int is = 0; is < PARAM.inp.nspin; ++is)

// {

// pthetaDir[is] = -dEdtheta[is];

// }

// dEdalpha = this->inner_product(dEdtheta, pthetaDir, 2,

// 1);

// }

// maxThetaDir = max(abs(pthetaDir[0]), abs(pthetaDir[1]));

// thetaAlpha = min(0.1, 0.1*ModuleBase::PI/maxThetaDir);

// // line search along thetaDir to find thetaAlpha

// this->opt_dcsrch_->set_paras(1e-4, 1e-2, 1e-12, 0.,

// ModuleBase::PI/maxThetaDir); strcpy(this->task_, "START");

// numDC = 0;

// while(true)

// {

// this->pelec->f_en.calculate_etot(this->pw_rho->nrxx,

// this->pw_rho->nxyz); temp_energy =

// this->pelec->f_en.etot; kinetic_energy =

// this->kinetic_energy(); pseudopot_energy = 0.; for (int

// is = 0; is < PARAM.inp.nspin; ++is) {

// pseudopot_energy +=

// this->inner_product(GlobalC::pot.vltot,

// ptemp_rho_[is], this->pw_rho->nrxx, this->dV_);

// }

// Parallel_Reduce::reduce_all(pseudopot_energy);

// temp_energy += kinetic_energy + pseudopot_energy;

// this->opt_dcsrch_->dcSrch(temp_energy, dEdalpha,

// thetaAlpha, this->task_); numDC++;

// if (strncmp(this->task_, "FG", 2) == 0)

// {

// for (int is = 0; is < PARAM.inp.nspin; ++is)

// {

// temp_theta[is] = this->theta_[is] + thetaAlpha *

// pthetaDir[is]; for (int ir = 0; ir <

// this->pw_rho->nrxx; ++ir)

// {

// ptemp_phi[is][ir] = this->pphi_[is][ir] *

// cos(temp_theta[is]) + this->pdirect_[is][ir]

// * sin(temp_theta[is]); ptemp_rho_[is][ir] =

// ptemp_phi[is][ir]

// * ptemp_phi[is][ir];

// }

// this->cal_dEdtheta(ptemp_phi, ptemp_rho_, temp_theta,

// dEdtheta); dEdalpha = this->inner_product(dEdtheta,

// pthetaDir, 2, 1);

// if (numDC > 10)

// {

// GlobalV::ofs_warning << "ESolver_OF linesearch:

// WARNING " << "excedd the max iter number." <<

// endl; break;

// }

// else if (strncmp(this->task_, "CO", 2) == 0)

// {

// break;

// }

// else if (strncmp(this->task_, "WA", 2) == 0)

// {

// GlobalV::ofs_warning << "ESolver_OF linesearch:

// WARNING " << this->task_ << std::endl; cout <<

// this->task_ << endl; break;

// }

// else if (strncmp(this->task_, "ER", 2) == 0)

// {

// GlobalV::ofs_warning << "ESolver_OF linesearch: ERROR

// " << this->task_ << std::endl; cout << this->task_ <<

// endl; break;

// }

// for (int is = 0; is < PARAM.inp.nspin; ++is) this->theta_[is]

// += thetaAlpha * pthetaDir[is]; if (sqrt(dEdtheta[0] *

// dEdtheta[0] + dEdtheta[1] * dEdtheta[1]) < alphaTol) break;

// thetaIter++;

// if (thetaIter > 2) break;

// }

// delete[] temp_theta;

// delete[] pthetaDir;

// ========================== Under testing ==========================

}

else if (PARAM.inp.nspin == 4)

{

ModuleBase::WARNING_QUIT("esolver_of", "Sorry, SPIN4 case is not supported by OFDFT for now.");

}

} // namespace ModuleESolver

abacus-develop/source/source_esolver/esolver_of_interface.cpp at develop · pplab/abacus-develop · GitHub

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