abacus-develop/source/source_esolver/esolver_of.cpp at develop · deepmodeling/abacus-develop · GitHub

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#include "esolver_of.h"

#include "source_io/module_parameter/parameter.h"

//-----------temporary-------------------------

#include "source_base/global_function.h"

#include "source_estate/module_charge/symm_rho.h"

#include "source_hamilt/module_ewald/h_ewald_pw.h"

#include "source_cell/cal_ux.h"

#include "source_pw/module_pwdft/force_pw.h"

#include "source_pw/module_ofdft/of_stress_pw.h"

#include "source_pw/module_ofdft/of_print_info.h"

#include "source_hamilt/module_xc/xc_functional.h"

namespace ModuleESolver

{

ESolver_OF::ESolver_OF()

{

this->classname = "ESolver_OF";

this->task_ = new char[60];

}

ESolver_OF::~ESolver_OF()

{

//****************************************************

// do not add any codes in this deconstructor funcion

//****************************************************

delete psi_;

delete[] this->pphi_;

for (int i = 0; i < this->inp_->nspin; ++i)

{

delete[] this->pdirect_[i];

delete[] this->pdLdphi_[i];

delete[] this->pdEdphi_[i];

delete[] this->precip_dir_[i];

}

delete[] this->pdirect_;

delete[] this->pdLdphi_;

delete[] this->pdEdphi_;

delete[] this->precip_dir_;

delete[] this->nelec_;

delete[] this->theta_;

delete[] this->task_;

delete this->ptemp_rho_;

delete this->kedf_manager_;

delete this->opt_cg_;

delete this->opt_tn_;

delete this->opt_dcsrch_;

delete this->opt_cg_mag_;

}

void ESolver_OF::before_all_runners(BaseCell& basecell, const Input_para& inp)

{

basecell.require_kind(BaseCell::Kind::unitcell, __FUNCTION__);

UnitCell& ucell = static_cast<UnitCell&>(basecell);

ESolver_FP::before_all_runners(ucell, inp);

// save necessary parameters

this->of_kinetic_ = inp.of_kinetic;

this->of_method_ = inp.of_method;

this->of_conv_ = inp.of_conv;

this->of_tole_ = inp.of_tole;

this->of_tolp_ = inp.of_tolp;

this->max_iter_ = inp.scf_nmax;

this->dV_ = ucell.omega / this->pw_rho->nxyz;

this->bound_cal_potential_

= std::bind(&ESolver_OF::cal_potential, this, std::placeholders::_1, std::placeholders::_2, std::ref(ucell));

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

// XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);

int func_type = XC_Functional::get_func_type();

if (func_type > 2)

{

ModuleBase::WARNING_QUIT("esolver_of", "meta-GGA and Hybrid functionals are not supported by OFDFT.");

}

this->chr.init_rho(ucell, this->Pgrid, this->sf.strucFac, ucell.symm, &this->kv);

this->chr.check_rho(); // check the rho

// initialize local pseudopotential

this->locpp.init_vloc(ucell,pw_rho);

this->locpp.print_vloc(ucell, pw_rho, inp.out_element_info, PARAM.globalv.global_out_dir);

ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "LOCAL POTENTIAL");

// initialize elecstate, including potential

this->init_elecstate(ucell);

// calculate the total local pseudopotential in real space

const int istep=0;

elecstate::init_scf(ucell, Pgrid, sf.strucFac, locpp.numeric, istep,

PARAM.globalv.global_out_dir, *this->inp_, this->pelec);

// liuyu move here 2023-10-09

// D in uspp need vloc, thus behind init_scf()

// calculate the effective coefficient matrix for non-local pseudopotential projectors

ModuleBase::matrix veff = this->pelec->pot->get_eff_v();

ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT POTENTIAL");

// Initialize KEDF

// Calculate electron numbers, which will be used to initialize WT KEDF

this->nelec_ = new double[inp.nspin];

if (inp.nspin == 1)

{

this->nelec_[0] = inp.nelec;

}

else if (inp.nspin == 2)

{

// in fact, nelec_spin will not be used anymore

this->pelec->init_nelec_spin();

this->nelec_[0] = this->pelec->nelec_spin[0];

this->nelec_[1] = this->pelec->nelec_spin[1];

}

delete this->kedf_manager_;

this->kedf_manager_ = new KEDF_Manager();

this->kedf_manager_->init(inp, this->pw_rho, this->dV_, this->nelec_[0]);

ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT KEDF");

// Initialize optimization methods

this->init_opt();

ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT OPTIMIZATION");

this->allocate_array();

}

void ESolver_OF::runner(BaseCell& basecell, const int istep)

{

basecell.require_kind(BaseCell::Kind::unitcell, __FUNCTION__);

UnitCell& ucell = static_cast<UnitCell&>(basecell);

ModuleBase::timer::start("ESolver_OF", "runner");

// get Ewald energy, initial rho and phi if necessary

this->before_opt(istep, ucell);

this->iter_ = 0;

bool conv_esolver = false; // this conv_esolver is added by mohan 20250302

this->iter_time = ModuleBase::get_time();

while (true)

{

// once we get a new rho and phi, update potential

this->update_potential(ucell);

// calculate the energy of new rho and phi

this->energy_llast_ = this->energy_last_;

this->energy_last_ = this->energy_current_;

this->energy_current_ = this->cal_energy();

// check if the job is done

if (this->check_exit(conv_esolver))

{

break;

}

// find the optimization direction and step lenghth theta according to the potential

this->optimize(ucell);

// update the rho and phi based on the direction and theta

this->update_rho();

this->iter_++;

ESolver_FP::iter_finish(ucell, istep, this->iter_, conv_esolver);

}

this->after_opt(istep, ucell, conv_esolver);

ModuleBase::timer::end("ESolver_OF", "runner");

}

/**

* @brief Prepare to optimize the charge density,

* update elecstate, kedf, and opts if needed

* calculate ewald energy, initialize the rho, phi, theta

* @param istep

* @param ucell

void ESolver_OF::before_opt(const int istep, UnitCell& ucell)

{

ModuleBase::TITLE("ESolver_OF", "before_opt");

ModuleBase::timer::start("ESolver_OF", "before_opt");

//! 1) call before_scf() of ESolver_FP

ESolver_FP::before_scf(ucell, istep);

if (ucell.cell_parameter_updated)

{

this->dV_ = ucell.omega / this->pw_rho->nxyz;

// initialize elecstate, including potential

this->init_elecstate(ucell);

// Initialize KEDF

this->kedf_manager_->init(*this->inp_, this->pw_rho, this->dV_, this->nelec_[0]);

// Initialize optimization methods

this->init_opt();

// Refresh the arrays

delete this->psi_;

this->psi_ = new psi::Psi<double>(1, this->inp_->nspin,

this->pw_rho->nrxx, this->pw_rho->nrxx, true);

for (int is = 0; is < this->inp_->nspin; ++is)

{

this->pphi_[is] = this->psi_->get_pointer(is);

}

delete this->ptemp_rho_;

this->ptemp_rho_ = new Charge();

this->ptemp_rho_->set_rhopw(this->pw_rho);

const bool kin_den = this->ptemp_rho_->kin_density(); // mohan add 20251202

this->ptemp_rho_->allocate(this->inp_->nspin, kin_den);

for (int is = 0; is < this->inp_->nspin; ++is)

{

delete[] this->pdLdphi_[is];

delete[] this->pdEdphi_[is];

delete[] this->pdirect_[is];

delete[] this->precip_dir_[is];

this->pdLdphi_[is] = new double[this->pw_rho->nrxx];

this->pdEdphi_[is] = new double[this->pw_rho->nrxx];

this->pdirect_[is] = new double[this->pw_rho->nrxx];

this->precip_dir_[is] = new std::complex<double>[pw_rho->npw];

}

elecstate::init_scf(ucell, Pgrid, sf.strucFac, locpp.numeric, istep, PARAM.globalv.global_out_dir, *this->inp_, this->pelec);

const int nspin = this->inp_->nspin;

if (this->inp_->init_chg == "file")

{

Symmetry_rho::symmetrize_rho(nspin, this->chr, this->pw_rho, ucell.symm);

for (int is = 0; is < nspin; ++is)

{

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

{

this->pphi_[is][ibs] = sqrt(this->chr.rho[is][ibs]);

}

else

{

// Non-file densities are replaced with a uniform density, so

// symmetrizing them would only add an unnecessary FFT round trip.

for (int is = 0; is < nspin; ++is)

{

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

{

// The density from pot.init_pot -> Charge::atomic_rho may contain negative elements.

this->chr.rho[is][ibs] = this->nelec_[is] / ucell.omega;

this->pphi_[is][ibs] = sqrt(this->chr.rho[is][ibs]);

}

for (int is = 0; is < nspin; ++is)

{

this->pelec->eferm.set_efval(is, 0);

this->theta_[is] = 0.;

ModuleBase::GlobalFunc::ZEROS(this->pdLdphi_[is], this->pw_rho->nrxx);

ModuleBase::GlobalFunc::ZEROS(this->pdEdphi_[is], this->pw_rho->nrxx);

ModuleBase::GlobalFunc::ZEROS(this->pdirect_[is], this->pw_rho->nrxx);

}

if (nspin == 1)

{

this->theta_[0] = 0.2;

}

ModuleBase::timer::end("ESolver_OF", "before_opt");

}

/**

* @brief Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * phi,

* as well as normdLdphi = sqrt{<dL/dphi|dL/dphi>}

* @param ucell

void ESolver_OF::update_potential(UnitCell& ucell)

{

// (1) get dL/dphi

unitcell::cal_ux(ucell, this->inp_->nspin);

this->pelec->pot->update_from_charge(&this->chr, &ucell); // Hartree + XC + external

this->kedf_manager_->get_potential(this->chr.rho,

this->pphi_,

this->pw_rho,

this->pelec->pot->get_eff_v()); // KEDF potential

for (int is = 0; is < this->inp_->nspin; ++is)

{

const double* vr_eff = this->pelec->pot->get_eff_v(is);

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

{

this->pdEdphi_[is][ir] = vr_eff[ir];

}

this->pelec->eferm.set_efval(is, this->cal_mu(this->pphi_[is], this->pdEdphi_[is], this->nelec_[is]));

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

{

this->pdLdphi_[is][ir]

= this->pdEdphi_[is][ir] - 2. * this->pelec->eferm.get_efval(is) * this->pphi_[is][ir];

}

// (2) get the norm of dLdphi

// ===== temporary solution of potential convergence when of_full_pw = 0 =====

this->normdLdphi_llast_ = this->normdLdphi_last_;

this->normdLdphi_last_ = this->normdLdphi_;

// ===========================================================================

this->normdLdphi_ = 0.;

for (int is = 0; is < this->inp_->nspin; ++is)

{

this->normdLdphi_ += this->inner_product(this->pdLdphi_[is], this->pdLdphi_[is], this->pw_rho->nrxx, 1.0);

}

Parallel_Reduce::reduce_all(this->normdLdphi_);

this->normdLdphi_ = sqrt(this->normdLdphi_ / this->pw_rho->nxyz / this->inp_->nspin);

}

/**

* @brief Get the optimization direction (this->pdirection_) and the step length (this->theta)

* @param ucell

void ESolver_OF::optimize(UnitCell& ucell)

{

// (1) get |d0> with optimization algorithm

this->get_direction(ucell);

// initialize temp_phi and temp_rho used in line search

double** ptemp_phi = new double*[this->inp_->nspin];

for (int is = 0; is < this->inp_->nspin; ++is)

{

ptemp_phi[is] = new double[this->pw_rho->nrxx];

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

{

ptemp_phi[is][ir] = this->pphi_[is][ir];

this->ptemp_rho_->rho[is][ir] = ptemp_phi[is][ir] * ptemp_phi[is][ir];

}

// (2) rotate and renormalize the direction

this->adjust_direction();

// (3) make sure that dEdtheta<0 at theta = 0

double* dEdtheta = new double[this->inp_->nspin]; // dE/dtheta of tempPhi

ModuleBase::GlobalFunc::ZEROS(dEdtheta, this->inp_->nspin);

this->check_direction(dEdtheta, ptemp_phi, ucell);

// this->test_direction(dEdtheta, ptemp_phi, ucell);

// (4) call line search to find the best theta (step length)

this->get_step_length(dEdtheta, ptemp_phi, ucell);

for (int is = 0; is < this->inp_->nspin; ++is)

{

delete[] ptemp_phi[is];

}

delete[] ptemp_phi;

delete[] dEdtheta;

}

/**

* @brief Update the charge density and "wavefunction" (phi) after one step of optimization

* phi = cos(theta) * phi + sin(theta) * direction,

* rho = phi^2

void ESolver_OF::update_rho()

{

for (int is = 0; is < this->inp_->nspin; ++is)

{

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

{

this->pphi_[is][ir]

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

this->chr.rho[is][ir] = this->pphi_[is][ir] * this->pphi_[is][ir];

}

// // ------------ turn on symmetry may cause instability in optimization ------------

// if (ModuleSymmetry::Symmetry::symm_flag == 1)

// {

// Symmetry_rho srho;

// for (int is = 0; is < this->inp_->nspin; is++)

// {

// srho.begin(is, *(this->chr), this->pw_rho, Pgrid, ucell.symm);

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

// {

// this->pphi_[is][ibs] = sqrt(this->chr.rho[is][ibs]);

// }

// // --------------------------------------------------------------------------------

}

/**

* @brief Check convergence, return ture if converge or iter >= max_iter_,

* and print the necessary information

* @return exit or not

bool ESolver_OF::check_exit(bool& conv_esolver)

{

conv_esolver = false;

bool potConv = false;

bool potHold = false; // if normdLdphi nearly remains unchanged

bool energyConv = false;

if (this->normdLdphi_ < this->of_tolp_)

{

potConv = true;

}

if (this->iter_ >= 3 && std::abs(this->normdLdphi_ - this->normdLdphi_last_) < 1e-10

&& std::abs(this->normdLdphi_ - this->normdLdphi_llast_) < 1e-10)

{

potHold = true;

}

if (this->iter_ >= 3 && std::abs(this->energy_current_ - this->energy_last_) < this->of_tole_

&& std::abs(this->energy_current_ - this->energy_llast_) < this->of_tole_)

{

energyConv = true;

}

conv_esolver = (this->of_conv_ == "energy" && energyConv) || (this->of_conv_ == "potential" && potConv)

|| (this->of_conv_ == "both" && potConv && energyConv);

OFDFT::print_info(this->iter_, this->iter_time, this->energy_current_, this->energy_last_,

this->normdLdphi_, this->pelec, this->kedf_manager_, conv_esolver);

if (conv_esolver || this->iter_ >= this->max_iter_)

{

return true;

}

// ============ temporary solution of potential convergence ===========

else if (this->of_conv_ == "potential" && potHold)

{

GlobalV::ofs_warning << "ESolver_OF WARNING: "

<< "The convergence of potential has not been reached, but the norm of potential nearly "

"remains unchanged, set of_full_pw = 1 may work."

<< std::endl;

return true;

}

// ====================================================================

else

{

return false;

}

/**

* @brief After optimization, output the charge density, effective potential, ..., if needed.

* @param istep

* @param ucell

void ESolver_OF::after_opt(const int istep, UnitCell& ucell, const bool conv_esolver)

{

ModuleBase::TITLE("ESolver_OF", "after_opt");

ModuleBase::timer::start("ESolver_OF", "after_opt");

//------------------------------------------------------------------

// 1) calculate kinetic energy density and ELF

//------------------------------------------------------------------

if (this->inp_->out_elf[0] > 0)

{

this->kedf_manager_->get_energy_density(this->chr.rho, this->pphi_, this->pw_rho, this->chr.kin_r);

}

// should not be here? mohan note 2025-03-03

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

{

this->chr.rho_save[0][ir] = this->chr.rho[0][ir];

}

//------------------------------------------------------------------

// 2) call after_scf() of ESolver_FP

//------------------------------------------------------------------

ESolver_FP::after_scf(ucell, istep, conv_esolver);

#ifdef __MLALGO

//------------------------------------------------------------------

// Generate data if needed

//------------------------------------------------------------------

if (this->inp_->of_ml_gene_data)

{

this->pelec->pot->update_from_charge(&this->chr, &ucell); // Hartree + XC + external

this->kedf_manager_->get_potential(this->chr.rho,

this->pphi_,

this->pw_rho,

this->pelec->pot->get_eff_v()); // KEDF potential

const double* vr_eff = this->pelec->pot->get_eff_v(0);

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

{

this->pdEdphi_[0][ir] = vr_eff[ir];

}

this->pelec->eferm.set_efval(0, this->cal_mu(this->pphi_[0], this->pdEdphi_[0], this->nelec_[0]));

std::cout << "Generating Training data..." << std::endl;

std::cout << "mu = " << this->pelec->eferm.get_efval(0) << std::endl;

this->kedf_manager_->generate_ml_target(this->chr.rho, this->pw_rho, vr_eff);

}

#endif

ModuleBase::timer::end("ESolver_OF", "after_opt");

}

/**

* @brief Output the FINAL_ETOT

void ESolver_OF::after_all_runners(BaseCell& basecell)

{

basecell.require_kind(BaseCell::Kind::unitcell, __FUNCTION__);

UnitCell& ucell = static_cast<UnitCell&>(basecell);

ESolver_FP::after_all_runners(ucell);

}

/**

* @brief Calculate the total energy.

* NOTE THIS FUNCTION SHOULD BE CALLEDD AFTER POTENTIAL HAS BEEN UPDATED

* @return total energy

double ESolver_OF::cal_energy()

{

this->pelec->cal_energies(2);

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

double pseudopot_energy = 0.; // electron-ion interaction energy

for (int is = 0; is < this->inp_->nspin; ++is)

{

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

this->chr.rho[is],

this->pw_rho->nrxx,

this->dV_);

}

Parallel_Reduce::reduce_pool(pseudopot_energy);

this->pelec->f_en.ekinetic = kinetic_energy;

this->pelec->f_en.e_local_pp = pseudopot_energy;

this->pelec->f_en.etot += kinetic_energy + pseudopot_energy;

return this->pelec->f_en.etot;

}

/**

* @brief Calculate the force

* @param [out] force

void ESolver_OF::cal_force(BaseCell& basecell, ModuleBase::matrix& force)

{

basecell.require_kind(BaseCell::Kind::unitcell, __FUNCTION__);

UnitCell& ucell = static_cast<UnitCell&>(basecell);

Forces<double> ff(ucell.nat);

// here nullptr is for DFT+U, which may cause bugs, mohan note 2025-11-07

// solvent can be used? mohan ask 2025-11-07

ff.cal_force(ucell, force, this->get_vdw_result(), *pelec, this->pw_rho, &ucell.symm, &sf,

this->solvent, nullptr, &this->locpp);

}

/**

* @brief Calculate the stress

* @param [out] stress

void ESolver_OF::cal_stress(BaseCell& basecell, ModuleBase::matrix& stress)

{

basecell.require_kind(BaseCell::Kind::unitcell, __FUNCTION__);

UnitCell& ucell = static_cast<UnitCell&>(basecell);

ModuleBase::matrix kinetic_stress_;

kinetic_stress_.create(3, 3);

this->kedf_manager_->get_stress(ucell.omega, this->chr.rho,

this->pphi_, this->pw_rho, kinetic_stress_); // kinetic stress

OF_Stress_PW ss(this->pelec, this->pw_rho);

ss.cal_stress(stress, kinetic_stress_, ucell, this->get_vdw_result(), &ucell.symm, this->locpp, &sf, &kv);

}

} // namespace ModuleESolver

abacus-develop/source/source_esolver/esolver_of.cpp at develop · deepmodeling/abacus-develop · GitHub

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