ModuleESolver::ESolver_GetS Class Reference

#include <esolver_gets.h>

Inheritance diagram for ModuleESolver::ESolver_GetS:

Collaboration diagram for ModuleESolver::ESolver_GetS:

Public Member Functions
	ESolver_GetS ()
	~ESolver_GetS ()
void	before_all_runners (UnitCell &ucell, const Input_para &inp) override
	Initialize of the first-principels energy solver.
void	after_all_runners (UnitCell &ucell) override
	perform post processing calculations
void	runner (UnitCell &ucell, const int istep) override
	run energy solver
double	cal_energy () override
	calculate total energy of a given system
void	cal_force (UnitCell &ucell, ModuleBase::matrix &force) override
	calcualte forces for the atoms in the given cell
void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress) override
	calcualte stress of given cell
Public Member Functions inherited from ModuleESolver::ESolver_KS< std::complex< double > >
	ESolver_KS ()
	Constructor.
virtual	~ESolver_KS ()
	Deconstructor.
Public Member Functions inherited from ModuleESolver::ESolver_FP
	ESolver_FP ()
virtual	~ESolver_FP ()
Public Member Functions inherited from ModuleESolver::ESolver
	ESolver ()
virtual	~ESolver ()
virtual void	others (UnitCell &ucell, const int istep)

Protected Attributes
Parallel_Orbitals	pv
TwoCenterBundle	two_center_bundle_
LCAO_Orbitals	orb_
Protected Attributes inherited from ModuleESolver::ESolver_KS< std::complex< double > >
hamilt::Hamilt< std::complex< double >, base_device::DEVICE_CPU > *	p_hamilt
	Hamiltonian.
ModulePW::PW_Basis_K *	pw_wfc
	PW for wave functions, only used in KSDFT, not in OFDFT.
Charge_Mixing *	p_chgmix
	Charge mixing method.
pseudopot_cell_vnl	ppcell
	nonlocal pseudopotentials
psi::Psi< std::complex< double > > *	psi
	Electronic wavefunctions.
Plus_U	dftu
	DFT+U method, mohan add 2025-11-07.
std::string	basisname
double	esolver_KS_ne
	esolver_ks_lcao.cpp
double	diag_ethr
	number of electrons
double	scf_thr
	the threshold for diagonalization
double	scf_ene_thr
	scf density threshold
double	drho
	scf energy threshold
double	hsolver_error
	the difference between rho_in (before HSolver) and rho_out (After HSolver)
int	maxniter
	the error of HSolver
int	niter
	maximum iter steps for scf
bool	oscillate_esolver
	iter steps actually used in scf
bool	scf_nmax_flag
Protected Attributes inherited from ModuleESolver::ESolver_FP
elecstate::ElecState *	pelec = nullptr
	These pointers will be deleted in the free_pointers() function every ion step.
K_Vectors	kv
	K points in Brillouin zone.
Charge	chr
	Electorn charge density.
ModulePW::PW_Basis *	pw_rho
ModulePW::PW_Basis *	pw_rhod
ModulePW::PW_Basis_Big *	pw_big
	dense grid for USPP
Parallel_Grid	Pgrid
	parallel for rho grid
Structure_Factor	sf
	Structure factors that used with plane-wave basis set.
pseudopot_cell_vl	locpp
	local pseudopotentials
Charge_Extra	CE
	charge extrapolation method
surchem	solvent
	solvent model
bool	pw_rho_flag = false
	flag for pw_rho, 0: not initialized, 1: initialized
double	iter_time
	the start time of scf iteration

Additional Inherited Members
Public Attributes inherited from ModuleESolver::ESolver
bool	conv_esolver = true
std::string	classname
Protected Member Functions inherited from ModuleESolver::ESolver_KS< std::complex< double > >
virtual void	before_scf (UnitCell &ucell, const int istep) override
	Something to do before SCF iterations.
virtual void	iter_init (UnitCell &ucell, const int istep, const int iter)
	Something to do before hamilt2rho function in each iter loop.
virtual void	iter_finish (UnitCell &ucell, const int istep, int &iter, bool &conv_esolver) override
	Something to do after hamilt2rho function in each iter loop.
virtual void	hamilt2rho_single (UnitCell &ucell, const int istep, const int iter, const double ethr)
void	hamilt2rho (UnitCell &ucell, const int istep, const int iter, const double ethr)
virtual void	after_scf (UnitCell &ucell, const int istep, const bool conv_esolver) override
	Something to do after SCF iterations when SCF is converged or comes to the max iter step.

Constructor & Destructor Documentation

ESolver_GetS()

ModuleESolver::ESolver_GetS::ESolver_GetS

(

)

~ESolver_GetS()

ModuleESolver::ESolver_GetS::~ESolver_GetS

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Member Function Documentation

after_all_runners()

void ModuleESolver::ESolver_GetS::after_all_runners ( UnitCell &  ucell )

overridevirtual

perform post processing calculations

Reimplemented from ModuleESolver::ESolver_KS< std::complex< double > >.

before_all_runners()

void ModuleESolver::ESolver_GetS::before_all_runners ( UnitCell &  ucell, const Input_para &  inp  )

overridevirtual

Initialize of the first-principels energy solver.

1) read pseudopotentials

2) setup pw_rho, pw_rhod, pw_big, sf, and read_pseudopotentials

3) setup structure factors

4) write geometry file

5) init charge extrapolation

6) symmetry analysis should be performed every time the cell is changed

7) setup k points in the Brillouin zone according to symmetry.

8) print information

9) parallel of FFT grid

10) calculate the structure factor

11) setup the xc functional

11) initialize the charge density, we need to first set xc_type,

Reimplemented from ModuleESolver::ESolver_KS< std::complex< double > >.

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cal_energy()

double ModuleESolver::ESolver_GetS::cal_energy ( )

overridevirtual

calculate total energy of a given system

Implements ModuleESolver::ESolver.

cal_force()

void ModuleESolver::ESolver_GetS::cal_force ( UnitCell &  ucell, ModuleBase::matrix &  force  )

overridevirtual

calcualte forces for the atoms in the given cell

Implements ModuleESolver::ESolver.

cal_stress()

void ModuleESolver::ESolver_GetS::cal_stress ( UnitCell &  ucell, ModuleBase::matrix &  stress  )

overridevirtual

calcualte stress of given cell

Implements ModuleESolver::ESolver.

runner()

void ModuleESolver::ESolver_GetS::runner ( UnitCell &  cell, const int  istep  )

overridevirtual

run energy solver

Print out sparse matrix

Reimplemented from ModuleESolver::ESolver_KS< std::complex< double > >.

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Member Data Documentation

orb_

LCAO_Orbitals ModuleESolver::ESolver_GetS::orb_

protected

pv

Parallel_Orbitals ModuleESolver::ESolver_GetS::pv

protected

two_center_bundle_

TwoCenterBundle ModuleESolver::ESolver_GetS::two_center_bundle_

protected

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The documentation for this class was generated from the following files:

• /home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_gets.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_gets.cpp