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

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#include "source_estate/module_charge/symmetry_rho.h"

#include "source_esolver/esolver_ks_lcao.h"

#include "source_lcao/hamilt_lcao.h"

#include "source_lcao/module_dftu/dftu.h"

#include "source_pw/module_pwdft/global.h"

#include "source_base/timer.h"

#include "source_cell/module_neighbor/sltk_atom_arrange.h"

#include "source_cell/module_neighbor/sltk_grid_driver.h"

#include "source_io/berryphase.h"

#include "source_io/get_pchg_lcao.h"

#include "source_io/get_wf_lcao.h"

#include "source_io/io_npz.h"

#include "source_io/to_wannier90_lcao.h"

#include "source_io/to_wannier90_lcao_in_pw.h"

#include "source_io/write_HS_R.h"

#include "source_io/module_parameter/parameter.h"

#include "source_estate/elecstate_tools.h"

#ifdef __MLALGO

#include "source_lcao/module_deepks/LCAO_deepks.h"

#endif

#include "source_base/formatter.h"

#include "source_estate/elecstate_lcao.h"

#include "source_estate/module_dm/cal_dm_psi.h"

#include "source_lcao/LCAO_domain.h"

#include "source_lcao/module_operator_lcao/op_exx_lcao.h"

#include "source_lcao/module_operator_lcao/operator_lcao.h"

#include "source_lcao/module_deltaspin/spin_constrain.h"

#include "source_io/cube_io.h"

#include "source_io/write_elecstat_pot.h"

#ifdef __EXX

#include "source_io/restart_exx_csr.h"

#endif

namespace ModuleESolver

{

template <typename TK, typename TR>

void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)

{

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

ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");

//! 1) call before_scf() of ESolver_KS.

ESolver_KS<TK>::before_scf(ucell, istep);

//! 2) find search radius

double search_radius = atom_arrange::set_sr_NL(GlobalV::ofs_running,

PARAM.inp.out_level,

orb_.get_rcutmax_Phi(),

ucell.infoNL.get_rcutmax_Beta(),

PARAM.globalv.gamma_only_local);

//! 3) use search_radius to search adj atoms

atom_arrange::search(PARAM.globalv.search_pbc,

GlobalV::ofs_running,

this->gd,

ucell,

search_radius,

PARAM.inp.test_atom_input);

//! 4) initialize NAO basis set

#ifdef __OLD_GINT

double dr_uniform = 0.001;

std::vector<double> rcuts;

std::vector<std::vector<double>> psi_u;

std::vector<std::vector<double>> dpsi_u;

std::vector<std::vector<double>> d2psi_u;

Gint_Tools::init_orb(dr_uniform, rcuts, ucell, orb_, psi_u, dpsi_u, d2psi_u);

//! 5) set periodic boundary conditions

this->GridT.set_pbc_grid(this->pw_rho->nx,

this->pw_rho->ny,

this->pw_rho->nz,

this->pw_big->bx,

this->pw_big->by,

this->pw_big->bz,

this->pw_big->nbx,

this->pw_big->nby,

this->pw_big->nbz,

this->pw_big->nbxx,

this->pw_big->nbzp_start,

this->pw_big->nbzp,

this->pw_rho->ny,

this->pw_rho->nplane,

this->pw_rho->startz_current,

ucell,

this->gd,

dr_uniform,

rcuts,

psi_u,

dpsi_u,

d2psi_u,

PARAM.inp.nstream);

psi_u.clear();

psi_u.shrink_to_fit();

dpsi_u.clear();

dpsi_u.shrink_to_fit();

d2psi_u.clear();

d2psi_u.shrink_to_fit();

LCAO_domain::grid_prepare(this->GridT, this->GG, this->GK, ucell, orb_, *this->pw_rho, *this->pw_big);

//! 6) prepare grid integral

#else

gint_info_.reset(

new ModuleGint::GintInfo(

this->pw_big->nbx,

this->pw_big->nby,

this->pw_big->nbz,

this->pw_rho->nx,

this->pw_rho->ny,

this->pw_rho->nz,

this->pw_big->nbzp_start,

this->pw_big->nbx,

this->pw_big->nby,

this->pw_big->nbzp,

orb_.Phi,

ucell,

this->gd));

ModuleGint::Gint::set_gint_info(gint_info_.get());

#endif

// 7) For each atom, calculate the adjacent atoms in different cells

// and allocate the space for H(R) and S(R).

// If k point is used here, allocate HlocR after atom_arrange.

this->RA.for_2d(ucell, this->gd, this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());

// 8) initialize the Hamiltonian operators

// if atom moves, then delete old pointer and add a new one

if (this->p_hamilt != nullptr)

{

delete this->p_hamilt;

this->p_hamilt = nullptr;

}

if (this->p_hamilt == nullptr)

{

elecstate::DensityMatrix<TK, double>* DM = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM();

this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(

PARAM.globalv.gamma_only_local ? &(this->GG) : nullptr,

PARAM.globalv.gamma_only_local ? nullptr : &(this->GK),

ucell,

this->gd,

&this->pv,

this->pelec->pot,

this->kv,

two_center_bundle_,

orb_,

#ifdef __MLALGO

&this->ld

#endif

#ifdef __EXX

istep,

GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,

GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,

GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()

#endif

);

}

#ifdef __MLALGO

// 9) for each ionic step, the overlap <phi|alpha> must be rebuilt

// since it depends on ionic positions

if (PARAM.globalv.deepks_setorb)

{

const Parallel_Orbitals* pv = &this->pv;

// allocate <phi(0)|alpha(R)>, phialpha is different every ion step, so it is allocated here

DeePKS_domain::allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, this->ld.phialpha);

// build and save <phi(0)|alpha(R)> at beginning

DeePKS_domain::build_phialpha(PARAM.inp.cal_force,

ucell,

orb_,

this->gd,

pv,

*(two_center_bundle_.overlap_orb_alpha),

this->ld.phialpha);

if (PARAM.inp.deepks_out_unittest)

{

DeePKS_domain::check_phialpha(PARAM.inp.cal_force,

ucell,

orb_,

this->gd,

pv,

this->ld.phialpha,

GlobalV::MY_RANK);

}

#endif

// 10) prepare sc calculation

if (PARAM.inp.sc_mag_switch)

{

spinconstrain::SpinConstrain<TK>& sc = spinconstrain::SpinConstrain<TK>::getScInstance();

sc.init_sc(PARAM.inp.sc_thr,

PARAM.inp.nsc,

PARAM.inp.nsc_min,

PARAM.inp.alpha_trial,

PARAM.inp.sccut,

PARAM.inp.sc_drop_thr,

ucell,

&(this->pv),

PARAM.inp.nspin,

this->kv,

this->p_hamilt,

this->psi,

this->pelec);

}

// 11) set xc type before the first cal of xc in pelec->init_scf

// Peize Lin add 2016-12-03

#ifdef __EXX

if (PARAM.inp.calculation != "nscf")

{

if (GlobalC::exx_info.info_ri.real_number)

{

this->exd->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);

}

else

{

this->exc->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);

}

#endif

// 12) init_scf, should be before_scf? mohan add 2025-03-10

this->pelec->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm);

// 13) initalize DMR

// DMR should be same size with Hamiltonian(R)

dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)

->get_DM()

->init_DMR(*(dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt)->getHR()));

#ifdef __MLALGO

// initialize DMR of DeePKS

this->ld.init_DMR(ucell, orb_, this->pv, this->gd);

#endif

// 14) two cases are considered:

// 1. DMK in DensityMatrix is not empty (istep > 0), then DMR is initialized by DMK

// 2. DMK in DensityMatrix is empty (istep == 0), then DMR is initialized by zeros

if (istep > 0)

{

dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM()->cal_DMR();

}

// 15) the electron charge density should be symmetrized,

// here is the initialization

Symmetry_rho srho;

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

{

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

}

// 16) why we need to set this sentence? mohan add 2025-03-10

this->p_hamilt->non_first_scf = istep;

// 17) update of RDMFT, added by jghan

if (PARAM.inp.rdmft == true)

{

// necessary operation of these parameters have be done with p_esolver->Init() in source/source_main/driver_run.cpp

rdmft_solver.update_ion(ucell,

*(this->pw_rho),

this->locpp.vloc,

this->sf.strucFac);

}

ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");

return;

}

template class ESolver_KS_LCAO<double, double>;

template class ESolver_KS_LCAO<std::complex<double>, double>;

template class ESolver_KS_LCAO<std::complex<double>, std::complex<double>>;

} // namespace ModuleESolver

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

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