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

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#include "esolver_ks.h"

// To setup plane wave for electronic wave functions

#include "pw_setup.h"

#include "source_base/timer.h"

#include "source_base/global_variable.h"

#include "source_pw/module_pwdft/global.h"

#include "source_io/module_parameter/parameter.h"

#include "source_lcao/module_dftu/dftu.h"

#include "source_cell/cal_atoms_info.h"

#include "source_estate/elecstate_print.h"

#include "source_hamilt/module_xc/xc_functional.h"

#include "source_hsolver/hsolver.h"

#include "source_io/cube_io.h"

// for NSCF calculations of band structures

#include "source_io/nscf_band.h"

// for output log information

#include "source_io/output_log.h"

#include "source_io/print_info.h"

#include "source_io/write_eig_occ.h"

// for jason output information

#include "source_io/json_output/init_info.h"

#include "source_io/json_output/output_info.h"

namespace ModuleESolver

{

template <typename T, typename Device>

ESolver_KS<T, Device>::ESolver_KS()

{

}

template <typename T, typename Device>

ESolver_KS<T, Device>::~ESolver_KS()

{

delete this->psi;

delete this->pw_wfc;

delete this->p_hamilt;

delete this->p_chgmix;

this->ppcell.release_memory();

}

template <typename T, typename Device>

void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para& inp)

{

ModuleBase::TITLE("ESolver_KS", "before_all_runners");

//! 1) initialize "before_all_runniers" in ESolver_FP

ESolver_FP::before_all_runners(ucell, inp);

classname = "ESolver_KS";

basisname = "";

scf_thr = inp.scf_thr;

scf_ene_thr = inp.scf_ene_thr;

maxniter = inp.scf_nmax;

niter = maxniter;

drho = 0.0;

std::string fft_device = inp.device;

// Fast Fourier Transform

// LCAO basis doesn't support GPU acceleration on FFT currently

if(inp.basis_type == "lcao")

{

fft_device = "cpu";

}

std::string fft_precision = inp.precision;

#ifdef __ENABLE_FLOAT_FFTW

if (inp.cal_cond && inp.esolver_type == "sdft")

{

fft_precision = "mixing";

}

#endif

pw_wfc = new ModulePW::PW_Basis_K_Big(fft_device, fft_precision);

ModulePW::PW_Basis_K_Big* tmp = static_cast<ModulePW::PW_Basis_K_Big*>(pw_wfc);

// should not use INPUT here, mohan 2024-05-12

tmp->setbxyz(inp.bx, inp.by, inp.bz);

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

/// charge mixing

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

p_chgmix = new Charge_Mixing();

p_chgmix->set_rhopw(this->pw_rho, this->pw_rhod);

// cell_factor

this->ppcell.cell_factor = inp.cell_factor;

//! 3) it has been established that

// xc_func is same for all elements, therefore

// only the first one if used

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

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

//! 4) setup the charge mixing parameters

p_chgmix->set_mixing(inp.mixing_mode,

inp.mixing_beta,

inp.mixing_ndim,

inp.mixing_gg0,

inp.mixing_tau,

inp.mixing_beta_mag,

inp.mixing_gg0_mag,

inp.mixing_gg0_min,

inp.mixing_angle,

inp.mixing_dmr,

ucell.omega,

ucell.tpiba);

p_chgmix->init_mixing();

//! 5) ESolver depends on the Symmetry module

// symmetry analysis should be performed every time the cell is changed

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

{

ucell.symm.analy_sys(ucell.lat, ucell.st, ucell.atoms, GlobalV::ofs_running);

ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");

}

//! 6) Setup the k points according to symmetry.

this->kv.set(ucell,ucell.symm, inp.kpoint_file, inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);

ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT K-POINTS");

//! 7) print information

ModuleIO::setup_parameters(ucell, this->kv);

//! 8) setup plane wave for electronic wave functions

ModuleESolver::pw_setup(inp, ucell, *this->pw_rho, this->kv, *this->pw_wfc);

//! 9) initialize the real-space uniform grid for FFT and parallel

//! distribution of plane waves

Pgrid.init(this->pw_rhod->nx,

this->pw_rhod->ny,

this->pw_rhod->nz,

this->pw_rhod->nplane,

this->pw_rhod->nrxx,

pw_big->nbz,

pw_big->bz);

//! 10) calculate the structure factor

this->sf.setup_structure_factor(&ucell, Pgrid, this->pw_rhod);

}

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

//! the 5th function of ESolver_KS: hamilt2rho_single

//! mohan add 2024-05-11

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

template <typename T, typename Device>

void ESolver_KS<T, Device>::hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr)

{

ModuleBase::timer::tick(this->classname, "hamilt2rho_single");

// Temporarily, before HSolver is constructed, it should be overrided by

// LCAO, PW, SDFT and TDDFT.

// After HSolver is constructed, LCAO, PW, SDFT should delete their own

// hamilt2rho_single() and use:

ModuleBase::timer::tick(this->classname, "hamilt2rho_single");

}

template <typename T, typename Device>

void ESolver_KS<T, Device>::hamilt2rho(UnitCell& ucell, const int istep, const int iter, const double ethr)

{

// 1) use Hamiltonian to obtain charge density

this->hamilt2rho_single(ucell, istep, iter, diag_ethr);

// 2) for MPI: STOGROUP? need to rewrite

//<Temporary> It may be changed when more clever parallel algorithm is

// put forward.

// When parallel algorithm for bands are adopted. Density will only be

// treated in the first group.

//(Different ranks should have abtained the same, but small differences

// always exist in practice.)

// Maybe in the future, density and wavefunctions should use different

// parallel algorithms, in which they do not occupy all processors, for

// example wavefunctions uses 20 processors while density uses 10.

if (PARAM.globalv.ks_run)

{

// double drho = this->estate.caldr2();

// EState should be used after it is constructed.

drho = p_chgmix->get_drho(&this->chr, PARAM.inp.nelec);

hsolver_error = 0.0;

if (iter == 1 && PARAM.inp.calculation != "nscf")

{

hsolver_error

= hsolver::cal_hsolve_error(PARAM.inp.basis_type, PARAM.inp.esolver_type, diag_ethr, PARAM.inp.nelec);

// The error of HSolver is larger than drho,

// so a more precise HSolver should be executed.

if (hsolver_error > drho)

{

diag_ethr = hsolver::reset_diag_ethr(GlobalV::ofs_running,

PARAM.inp.basis_type,

PARAM.inp.esolver_type,

PARAM.inp.precision,

hsolver_error,

drho,

diag_ethr,

PARAM.inp.nelec);

this->hamilt2rho_single(ucell, istep, iter, diag_ethr);

drho = p_chgmix->get_drho(&this->chr, PARAM.inp.nelec);

hsolver_error = hsolver::cal_hsolve_error(PARAM.inp.basis_type,

PARAM.inp.esolver_type,

diag_ethr,

PARAM.inp.nelec);

}

template <typename T, typename Device>

void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)

{

ModuleBase::TITLE("ESolver_KS", "runner");

ModuleBase::timer::tick(this->classname, "runner");

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

// 1) before_scf (electronic iteration loops)

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

this->before_scf(ucell, istep);

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

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

// 2) SCF iterations

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

bool conv_esolver = false;

this->niter = this->maxniter;

this->diag_ethr = PARAM.inp.pw_diag_thr;

for (int iter = 1; iter <= this->maxniter; ++iter)

{

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

// 3) initialization of SCF iterations

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

this->iter_init(ucell, istep, iter);

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

// 4) use Hamiltonian to obtain charge density

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

this->hamilt2rho(ucell, istep, iter, diag_ethr);

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

// 5) finish scf iterations

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

this->iter_finish(ucell, istep, iter, conv_esolver);

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

// 6) check convergence

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

if (conv_esolver || this->oscillate_esolver)

{

this->niter = iter;

if (this->oscillate_esolver)

{

std::cout << " !! Density oscillation is found, STOP HERE !!" << std::endl;

}

break;

}

} // end scf iterations

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

// 7) after scf

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

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

ModuleBase::timer::tick(this->classname, "runner");

return;

};

template <typename T, typename Device>

void ESolver_KS<T, Device>::before_scf(UnitCell& ucell, const int istep)

{

ModuleBase::TITLE("ESolver_KS", "before_scf");

ESolver_FP::before_scf(ucell, istep);

}

template <typename T, typename Device>

void ESolver_KS<T, Device>::iter_init(UnitCell& ucell, const int istep, const int iter)

{

if(PARAM.inp.esolver_type != "tddft")

{

ModuleIO::write_head(GlobalV::ofs_running, istep, iter, this->basisname);

}

#ifdef __MPI

iter_time = MPI_Wtime();

#else

iter_time = std::chrono::system_clock::now();

#endif

if (PARAM.inp.esolver_type == "ksdft")

{

diag_ethr = hsolver::set_diagethr_ks(PARAM.inp.basis_type,

PARAM.inp.esolver_type,

PARAM.inp.calculation,

PARAM.inp.init_chg,

PARAM.inp.precision,

istep,

iter,

drho,

PARAM.inp.pw_diag_thr,

diag_ethr,

PARAM.inp.nelec);

}

else if (PARAM.inp.esolver_type == "sdft")

{

diag_ethr = hsolver::set_diagethr_sdft(PARAM.inp.basis_type,

PARAM.inp.esolver_type,

PARAM.inp.calculation,

PARAM.inp.init_chg,

istep,

iter,

drho,

PARAM.inp.pw_diag_thr,

diag_ethr,

PARAM.inp.nbands,

esolver_KS_ne);

}

// save input charge density (rho)

this->chr.save_rho_before_sum_band();

}

template <typename T, typename Device>

void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& iter, bool &conv_esolver)

{

if(iter % PARAM.inp.out_freq_elec == 0)

{

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

// 1) print out band gap

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

if (PARAM.inp.out_bandgap)

{

if (!PARAM.globalv.two_fermi)

{

this->pelec->cal_bandgap();

}

else

{

this->pelec->cal_bandgap_updw();

}

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

// 2) print out eigenvalues and occupations

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

if (PARAM.inp.out_band[0] || iter == PARAM.inp.scf_nmax || conv_esolver)

{

ModuleIO::write_eig_iter(this->pelec->ekb,this->pelec->wg,*this->pelec->klist);

}

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

// 2) compute magnetization, only for LSDA(spin==2)

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

ucell.magnet.compute_mag(ucell.omega,

this->chr.nrxx,

this->chr.nxyz,

this->chr.rho,

this->pelec->nelec_spin.data());

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

// 3) charge mixing

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

if (PARAM.globalv.ks_run)

{

// mixing will restart at this->p_chgmix->mixing_restart steps

if (drho <= PARAM.inp.mixing_restart && PARAM.inp.mixing_restart > 0.0

&& this->p_chgmix->mixing_restart_step > iter)

{

this->p_chgmix->mixing_restart_step = iter + 1;

}

if (PARAM.inp.scf_os_stop) // if oscillation is detected, SCF will stop

{

this->oscillate_esolver

= this->p_chgmix->if_scf_oscillate(iter, drho, PARAM.inp.scf_os_ndim, PARAM.inp.scf_os_thr);

}

// drho will be 0 at this->p_chgmix->mixing_restart step, which is

// not ground state

bool not_restart_step = !(iter == this->p_chgmix->mixing_restart_step && PARAM.inp.mixing_restart > 0.0);

// SCF will continue if U is not converged for uramping calculation

bool is_U_converged = true;

// to avoid unnecessary dependence on dft+u, refactor is needed

#ifdef __LCAO

if (PARAM.inp.dft_plus_u)

{

is_U_converged = GlobalC::dftu.u_converged();

}

#endif

conv_esolver = (drho < this->scf_thr && not_restart_step && is_U_converged);

// add energy threshold for SCF convergence

if (this->scf_ene_thr > 0.0)

{

// calculate energy of output charge density

this->update_pot(ucell, istep, iter, conv_esolver);

this->pelec->cal_energies(2); // 2 means Kohn-Sham functional

// now, etot_old is the energy of input density, while etot is the energy of output density

this->pelec->f_en.etot_delta = this->pelec->f_en.etot - this->pelec->f_en.etot_old;

// output etot_delta

GlobalV::ofs_running << " DeltaE_womix = " << this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV << " eV"

<< std::endl;

if (iter > 1 && conv_esolver == 1) // only check when density is converged

{

// update the convergence flag

conv_esolver

= (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);

}

// If drho < hsolver_error in the first iter or drho < scf_thr, we

// do not change rho.

if (drho < hsolver_error || conv_esolver || PARAM.inp.calculation == "nscf")

{

if (drho < hsolver_error)

{

GlobalV::ofs_warning << " drho < hsolver_error, keep "

"charge density unchanged."

<< std::endl;

}

else

{

//----------charge mixing---------------

// mixing will restart after this->p_chgmix->mixing_restart

// steps

if (PARAM.inp.mixing_restart > 0 && iter == this->p_chgmix->mixing_restart_step - 1

&& drho <= PARAM.inp.mixing_restart)

{

// do not mix charge density

}

else

{

p_chgmix->mix_rho(&this->chr); // update chr->rho by mixing

}

if (PARAM.inp.scf_thr_type == 2)

{

this->chr.renormalize_rho(); // renormalize rho in R-space would

// induce a error in K-space

}

//----------charge mixing done-----------

}

#ifdef __MPI

MPI_Bcast(&drho, 1, MPI_DOUBLE, 0, BP_WORLD);

// change MPI_DOUBLE to MPI_C_BOOL, mohan 2025-04-13

MPI_Bcast(&conv_esolver, 1, MPI_C_BOOL, 0, BP_WORLD);

MPI_Bcast(this->chr.rho[0], this->pw_rhod->nrxx, MPI_DOUBLE, 0, BP_WORLD);

#endif

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

// 4) Update potentials (should be done every SF iter)

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

// Hamilt should be used after it is constructed.

// this->phamilt->update(conv_esolver);

this->update_pot(ucell, istep, iter, conv_esolver);

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

// 5) calculate energies

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

// 1 means Harris-Foulkes functional

// 2 means Kohn-Sham functional

this->pelec->cal_energies(1);

this->pelec->cal_energies(2);

if (iter == 1)

{

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

}

this->pelec->f_en.etot_delta = this->pelec->f_en.etot - this->pelec->f_en.etot_old;

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

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

// 6) time and meta-GGA

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

#ifdef __MPI

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

#else

double duration

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

/ static_cast<double>(1e6);

#endif

// get mtaGGA related parameters

double dkin = 0.0; // for meta-GGA

if (XC_Functional::get_ked_flag())

{

dkin = p_chgmix->get_dkin(&this->chr, PARAM.inp.nelec);

}

// pint energy

elecstate::print_etot(ucell.magnet, *pelec,conv_esolver, iter, drho,

dkin, duration, diag_ethr);

#ifdef __RAPIDJSON

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

// 7) add Json of scf mag

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

Json::add_output_scf_mag(ucell.magnet.tot_mag,

ucell.magnet.abs_mag,

this->pelec->f_en.etot * ModuleBase::Ry_to_eV,

this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV,

drho,

duration);

#endif //__RAPIDJSON

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

// 7) SCF restart information

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

if (PARAM.inp.mixing_restart > 0

&& iter == this->p_chgmix->mixing_restart_step - 1

&& iter != PARAM.inp.scf_nmax)

{

this->p_chgmix->mixing_restart_last = iter;

std::cout << " SCF restart after this step!" << std::endl;

}

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

// 8) Iter finish

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

ESolver_FP::iter_finish(ucell, istep, iter, conv_esolver);

}

//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.

template <typename T, typename Device>

void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const bool conv_esolver)

{

ModuleBase::TITLE("ESolver_KS", "after_scf");

// 1) calculate the kinetic energy density tau

if (PARAM.inp.out_elf[0] > 0)

{

assert(this->psi != nullptr);

this->pelec->cal_tau(*(this->psi));

}

// 2) call after_scf() of ESolver_FP

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

// 3) write eigenvalues

if (istep % PARAM.inp.out_interval == 0)

{

// elecstate::print_eigenvalue(this->pelec->ekb,this->pelec->wg,this->pelec->klist,GlobalV::ofs_running);

}

template <typename T, typename Device>

void ESolver_KS<T, Device>::after_all_runners(UnitCell& ucell)

{

// 1) write Etot information

ESolver_FP::after_all_runners(ucell);

// 2) write eigenvalue information

ModuleIO::write_eig_file(this->pelec->ekb, this->pelec->wg, this->kv);

// 3) write band information

if (PARAM.inp.out_band[0])

{

const int nspin0 = (PARAM.inp.nspin == 2) ? 2 : 1;

for (int is = 0; is < nspin0; is++)

{

std::stringstream ss2;

ss2 << PARAM.globalv.global_out_dir << "eigs" << is + 1 << ".txt";

const double eshift = 0.0;

ModuleIO::nscf_band(is,

ss2.str(),

PARAM.inp.nbands,

eshift,

PARAM.inp.out_band[1],

this->pelec->ekb,

this->kv);

}

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

//! the 16th-20th functions of ESolver_KS

//! mohan add 2024-05-12

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

//! This is for mixed-precision pw/LCAO basis sets.

template class ESolver_KS<std::complex<float>, base_device::DEVICE_CPU>;

template class ESolver_KS<std::complex<double>, base_device::DEVICE_CPU>;

//! This is for GPU codes.

#if ((defined __CUDA) || (defined __ROCM))

template class ESolver_KS<std::complex<float>, base_device::DEVICE_GPU>;

template class ESolver_KS<std::complex<double>, base_device::DEVICE_GPU>;

#endif

//! This is for LCAO basis set.

#ifdef __LCAO

template class ESolver_KS<double, base_device::DEVICE_CPU>;

#endif

} // namespace ModuleESolver

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

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