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.
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

(

)

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.

read pseudopotentials

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