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

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#include "esolver_of.h"

#include "source_base/formatter.h"

#include "source_base/memory.h"

#include "source_estate/module_pot/efield.h"

#include "source_estate/module_pot/gatefield.h"

#include "source_pw/module_pwdft/global.h"

#include "source_io/module_parameter/parameter.h"

#include "source_estate/cal_ux.h"

namespace ModuleESolver

{

/**

* @brief Initialize this->pelec, as well as this->pelec->pot

* @param ucell

void ESolver_OF::init_elecstate(UnitCell& ucell)

{

if (this->pelec == nullptr)

{

this->pelec = new elecstate::ElecState((Charge*)(&chr), this->pw_rho, pw_big);

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

}

this->pelec->omega = ucell.omega;

delete this->pelec->pot;

this->pelec->pot = new elecstate::Potential(this->pw_rhod,

this->pw_rho,

&ucell,

&(this->locpp.vloc),

&(this->sf),

&(this->solvent),

&(this->pelec->f_en.etxc),

&(this->pelec->f_en.vtxc));

// There is no Operator in ESolver_OF, register Potentials here!

std::vector<std::string> pot_register_in;

if (PARAM.inp.vion_in_h)

{

pot_register_in.push_back("local");

}

if (PARAM.inp.vh_in_h)

{

pot_register_in.push_back("hartree");

}

// no variable can choose xc, maybe it is necessary

pot_register_in.push_back("xc");

if (PARAM.inp.imp_sol)

{

pot_register_in.push_back("surchem");

}

if (PARAM.inp.efield_flag)

{

pot_register_in.push_back("efield");

}

if (PARAM.inp.gate_flag)

{

pot_register_in.push_back("gatefield");

}

// only Potential is not empty, Veff and Meta are available

if (pot_register_in.size() > 0)

{

// register Potential by gathered operator

this->pelec->pot->pot_register(pot_register_in);

}

/**

* @brief Allocate the arrays, as well as this->psi_ and this->ptemp_rho_.

void ESolver_OF::allocate_array()

{

// Initialize the "wavefunction", which is sqrt(rho)

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

PARAM.inp.nspin,

this->pw_rho->nrxx,

true);

ModuleBase::Memory::record("OFDFT::Psi", sizeof(double) * PARAM.inp.nspin * this->pw_rho->nrxx);

this->pphi_ = new double*[PARAM.inp.nspin];

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

{

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

}

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

// initialize chemical potential, step length, ...

delete this->ptemp_rho_;

this->ptemp_rho_ = new Charge();

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

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

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

this->pdLdphi_ = new double*[PARAM.inp.nspin];

this->pdEdphi_ = new double*[PARAM.inp.nspin];

this->pdirect_ = new double*[PARAM.inp.nspin];

this->precip_dir_ = new std::complex<double>*[PARAM.inp.nspin];

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

}

ModuleBase::Memory::record("OFDFT::pdLdphi_", sizeof(double) * PARAM.inp.nspin * this->pw_rho->nrxx);

ModuleBase::Memory::record("OFDFT::pdEdphi_", sizeof(double) * PARAM.inp.nspin * this->pw_rho->nrxx);

ModuleBase::Memory::record("OFDFT::pdirect_", sizeof(double) * PARAM.inp.nspin * this->pw_rho->nrxx);

ModuleBase::Memory::record("OFDFT::precip_dir_", sizeof(std::complex<double>) * PARAM.inp.nspin * this->pw_rho->npw);

}

/**

* @brief Get dL/dphi = dL/drho * drho/dphi = (dE/drho - mu) * 2 * ptemp_phi and

* store it in rdLdphi

* @param [in] ptemp_phi phi

* @param [out] rdLdphi dL/dphi

void ESolver_OF::cal_potential(double* ptemp_phi, double* rdLdphi, UnitCell& ucell)

{

double** dEdtemp_phi = new double*[PARAM.inp.nspin];

double** temp_phi = new double*[PARAM.inp.nspin];

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

{

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

if (is == this->tn_spin_flag_)

{

temp_phi[is] = ptemp_phi;

}

else

{

temp_phi[is] = this->pphi_[is];

}

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

{

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

}

elecstate::cal_ux(ucell);

this->pelec->pot->update_from_charge(this->ptemp_rho_, &ucell);

ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v();

this->kedf_manager_->get_potential(this->ptemp_rho_->rho,

temp_phi,

this->pw_rho,

vr_eff); // KEDF potential

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

{

dEdtemp_phi[this->tn_spin_flag_][i] = vr_eff(this->tn_spin_flag_, i);

}

double temp_mu = this->cal_mu(ptemp_phi, dEdtemp_phi[this->tn_spin_flag_], this->nelec_[this->tn_spin_flag_]);

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

{

rdLdphi[i] = dEdtemp_phi[this->tn_spin_flag_][i] - 2. * temp_mu * ptemp_phi[i];

}

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

{

delete[] dEdtemp_phi[is];

}

delete[] dEdtemp_phi;

delete[] temp_phi;

}

/**

* @brief Calculate dE/dTheta and store it in rdEdtheta.

* dE/dTheta = <dE / dtemp_phi | dtemp_phi / dTheta>

* = <dE / dtemp_phi | - sin(theta) * phi + cos(theta) * direction>

* @param [in] ptemp_phi

* @param [in] temp_rho

* @param [in] ucell

* @param [in] ptheta

* @param [out] rdEdtheta dE/dTheta

void ESolver_OF::cal_dEdtheta(double** ptemp_phi, Charge* temp_rho, UnitCell& ucell, double* ptheta, double* rdEdtheta)

{

double* dphi_dtheta = new double[this->pw_rho->nrxx];

elecstate::cal_ux(ucell);

this->pelec->pot->update_from_charge(temp_rho, &ucell);

ModuleBase::matrix& vr_eff = this->pelec->pot->get_effective_v();

this->kedf_manager_->get_potential(temp_rho->rho,

ptemp_phi,

this->pw_rho,

vr_eff); // KEDF potential

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

{

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

{

this->pdEdphi_[is][ir] = vr_eff(is, ir);

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

}

rdEdtheta[is] = this->inner_product(this->pdEdphi_[is], dphi_dtheta, this->pw_rho->nrxx, this->dV_);

Parallel_Reduce::reduce_all(rdEdtheta[is]);

}

delete[] dphi_dtheta;

}

/**

* @brief Calculate the chemical potential mu.

* mu = <dE/dphi|phi> / (2 * nelec)

* @param pphi

* @param pdEdphi

* @param nelec

* @return mu

double ESolver_OF::cal_mu(double* pphi, double* pdEdphi, double nelec)

{

double mu = this->inner_product(pphi, pdEdphi, this->pw_rho->nrxx, this->dV_);

Parallel_Reduce::reduce_all(mu);

mu = mu / (2.0 * nelec);

return mu;

}

/**

* @brief Rotate and renormalize the direction |d>,

* make it orthogonal to phi (<d|phi> = 0), and <d|d> = nelec

void ESolver_OF::adjust_direction()

{

// filter the high frequency term in direction if of_full_pw = false

if (!PARAM.inp.of_full_pw)

{

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

{

pw_rho->real2recip(this->pdirect_[is], this->precip_dir_[is]);

pw_rho->recip2real(this->precip_dir_[is], this->pdirect_[is]);

}

if (PARAM.inp.nspin == 1)

{

double temp_theta = 0; // temp_theta = |d'|/|d0 + phi|, theta = min(theta, temp_theta)

// (1) make direction orthogonal to phi

// |d'> = |d0> - |phi><phi|d0>/nelec

double inner_phi_direction

= this->inner_product(this->pphi_[0], this->pdirect_[0], this->pw_rho->nrxx, this->dV_);

Parallel_Reduce::reduce_all(inner_phi_direction);

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

{

temp_theta += pow(this->pdirect_[0][i] + this->pphi_[0][i], 2);

this->pdirect_[0][i] = this->pdirect_[0][i] - this->pphi_[0][i] * inner_phi_direction / this->nelec_[0];

}

Parallel_Reduce::reduce_all(temp_theta);

temp_theta = std::sqrt(temp_theta);

// (2) renormalize direction

// |d> = |d'> * \sqrt(nelec) / <d'|d'>

double norm_direction

= this->inner_product(this->pdirect_[0], this->pdirect_[0], this->pw_rho->nrxx, this->dV_);

Parallel_Reduce::reduce_all(norm_direction);

norm_direction = std::sqrt(norm_direction);

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

{

this->pdirect_[0][i] = std::sqrt(this->nelec_[0]) * this->pdirect_[0][i] / norm_direction;

}

temp_theta = norm_direction / temp_theta;

this->theta_[0] = std::min(this->theta_[0], temp_theta);

}

else if (PARAM.inp.nspin == 2) // theta = 0

{

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

{

// (1) make direction orthogonal to phi

// |d'> = |d0> - |phi><phi|d0>/nelec

double inner_phi_direction

= this->inner_product(this->pphi_[is], this->pdirect_[is], this->pw_rho->nrxx, this->dV_);

Parallel_Reduce::reduce_all(inner_phi_direction);

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

{

this->pdirect_[is][i]

= this->pdirect_[is][i] - this->pphi_[is][i] * inner_phi_direction / this->nelec_[is];

}

// (2) renormalize direction

// |d> = |d'> * \sqrt(nelec) / <d'|d'>

double norm_direction

= this->inner_product(this->pdirect_[is], this->pdirect_[is], this->pw_rho->nrxx, this->dV_);

Parallel_Reduce::reduce_all(norm_direction);

norm_direction = std::sqrt(norm_direction);

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

{

this->pdirect_[is][i] = std::sqrt(this->nelec_[is]) * this->pdirect_[is][i] / norm_direction;

}

this->theta_[is] = 0.;

}

/**

* @brief Make sure that dEdtheta<0 at theta = 0,

* preparing to call the line search

* @param dEdtheta

* @param ptemp_phi

* @param ucell

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

{

assert(PARAM.inp.nspin > 0);

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

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

double max_dEdtheta = 1e5; // threshould of dEdtheta, avoid the unstable optimization

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

// Assert dEdtheta(theta = 0) < 0, otherwise line search will not work.

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

{

if (dEdtheta[is] > max_dEdtheta)

{

std::cout << "dEdtheta " << dEdtheta[is] << std::endl;

ModuleBase::WARNING_QUIT("esolver_of.cpp", "dE/dtheta is too large.");

}

else if (dEdtheta[is] > 0)

{

GlobalV::ofs_warning << "ESolver_OF: WARNING "

<< "dEdphi > 0, replace direct with steepest descent method." << std::endl;

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

{

this->pdirect_[is][ir] = -this->pdLdphi_[is][ir];

}

this->adjust_direction();

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

if (dEdtheta[is] > max_dEdtheta)

{

std::cout << "dEdtheta " << dEdtheta[is] << std::endl;

ModuleBase::WARNING_QUIT("esolver_of.cpp", "dE/dtheta is too large.");

}

else if (dEdtheta[is] > 0)

{

GlobalV::ofs_warning << "ESolver_OF: WARNING "

<< "when use steepest dencent method, "

"dEdphi > 0, so we might get minimum."

<< std::endl;

}

delete[] temp_theta;

}

/**

* @brief ONLY used for test.

* Check the validity of KEDF

* @param dEdtheta

* @param ptemp_phi

* @param ucell

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

{

double temp_energy = 0.;

if (this->iter_ == 0)

{

for (int i = -100; i < 100; ++i)

{

this->theta_[0] = 0.001 * i;

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

{

ptemp_phi[0][ir]

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

ptemp_rho_->rho[0][ir] = ptemp_phi[0][ir] * ptemp_phi[0][ir];

}

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

this->pelec->cal_energies(2);

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

double kinetic_energy = 0.;

double pseudopot_energy = 0.;

kinetic_energy = this->kedf_manager_->get_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;

GlobalV::ofs_warning << i << " " << dEdtheta[0] << " " << temp_energy << std::endl;

if (this->theta_[0] == 0) {

std::cout << "dEdtheta " << dEdtheta[0] << std::endl;

}

exit(0);

}

/**

* @brief Print nessecary information to the screen,

* and write the components of the total energy into running_log.

void ESolver_OF::print_info(const bool conv_esolver)

{

if (this->iter_ == 0)

{

std::cout << " ============================= Running OFDFT "

"=============================="

<< std::endl;

std::cout << " ITER ETOT/eV EDIFF/eV EFERMI/eV POTNORM TIME/s"

<< std::endl;

}

std::map<std::string, std::string> prefix_map = {

{"cg1", "CG"},

{"cg2", "CG"},

{"tn", "TN"}

};

std::string iteration = prefix_map[PARAM.inp.of_method] + std::to_string(this->iter_);

#ifdef __MPI

double duration = (double)(MPI_Wtime() - this->iter_time);

#else

double duration

= (std::chrono::duration_cast<std::chrono::microseconds>(std::chrono::system_clock::now() - this->iter_time)).count()

/ static_cast<double>(1e6);

#endif

std::cout << " " << std::setw(8) << iteration

<< std::setw(18) << std::scientific << std::setprecision(8) << this->energy_current_ * ModuleBase::Ry_to_eV

<< std::setw(18) << (this->energy_current_ - this->energy_last_) * ModuleBase::Ry_to_eV

<< std::setw(13) << std::setprecision(4) << this->pelec->eferm.get_efval(0) * ModuleBase::Ry_to_eV

<< std::setw(13) << std::setprecision(4) << this->normdLdphi_

<< std::setw(6) << std::fixed << std::setprecision(2) << duration << std::endl;

GlobalV::ofs_running << std::setprecision(12);

GlobalV::ofs_running << std::setiosflags(std::ios::right);

GlobalV::ofs_running << "\nIter" << this->iter_ << ": the norm of potential is " << this->normdLdphi_ << std::endl;

std::vector<std::string> titles;

std::vector<double> energies_Ry;

std::vector<double> energies_eV;

if ((PARAM.inp.out_band[0] > 0 &&

((this->iter_ + 1) % PARAM.inp.out_band[0] == 0 ||

conv_esolver ||

this->iter_ == PARAM.inp.scf_nmax)) ||

PARAM.inp.init_chg == "file")

{

titles.push_back("E_Total");

energies_Ry.push_back(this->pelec->f_en.etot);

titles.push_back("E_Kinetic");

energies_Ry.push_back(this->pelec->f_en.ekinetic);

titles.push_back("E_Hartree");

energies_Ry.push_back(this->pelec->f_en.hartree_energy);

titles.push_back("E_xc");

energies_Ry.push_back(this->pelec->f_en.etxc - this->pelec->f_en.etxcc);

titles.push_back("E_LocalPP");

energies_Ry.push_back(this->pelec->f_en.e_local_pp);

titles.push_back("E_Ewald");

energies_Ry.push_back(this->pelec->f_en.ewald_energy);

this->kedf_manager_->record_energy(titles, energies_Ry);

std::string vdw_method = PARAM.inp.vdw_method;

if (vdw_method == "d2") // Peize Lin add 2014-04, update 2021-03-09

{

titles.push_back("E_vdwD2");

energies_Ry.push_back(this->pelec->f_en.evdw);

}

else if (vdw_method == "d3_0" || vdw_method == "d3_bj") // jiyy add 2019-05, update 2021-05-02

{

titles.push_back("E_vdwD3");

energies_Ry.push_back(this->pelec->f_en.evdw);

}

if (PARAM.inp.imp_sol)

{

titles.push_back("E_sol_el");

energies_Ry.push_back(this->pelec->f_en.esol_el);

titles.push_back("E_sol_cav");

energies_Ry.push_back(this->pelec->f_en.esol_cav);

}

if (PARAM.inp.efield_flag)

{

titles.push_back("E_efield");

energies_Ry.push_back(elecstate::Efield::etotefield);

}

if (PARAM.inp.gate_flag)

{

titles.push_back("E_gatefield");

energies_Ry.push_back(elecstate::Gatefield::etotgatefield);

}

else

{

titles.push_back("E_Total");

energies_Ry.push_back(this->pelec->f_en.etot);

}

if (PARAM.globalv.two_fermi)

{

titles.push_back("E_Fermi_up");

energies_Ry.push_back(this->pelec->eferm.get_efval(0));

titles.push_back("E_Fermi_dw");

energies_Ry.push_back(this->pelec->eferm.get_efval(1));

}

else

{

titles.push_back("E_Fermi");

energies_Ry.push_back(this->pelec->eferm.get_efval(0));

}

energies_eV.resize(energies_Ry.size());

std::transform(energies_Ry.begin(), energies_Ry.end(), energies_eV.begin(), [](double energy) {

return energy * ModuleBase::Ry_to_eV;

});

FmtTable table(/*titles=*/{"Energy", "Rydberg", "eV"},

/*nrows=*/titles.size(),

/*formats=*/{"%20s", "%20.12f", "%20.12f"}, 0);

table << titles << energies_Ry << energies_eV;

GlobalV::ofs_running << table.str() << std::endl;

// reset the iter_time for the next iteration

#ifdef __MPI

this->iter_time = MPI_Wtime();

#else

this->iter_time = std::chrono::system_clock::now();

#endif

}

} // namespace ModuleESolver

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

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