ModuleESolver Namespace Reference

plane wave basis More...

Classes
class	ESolver
class	ESolver_DM2rho
class	ESolver_DP
class	ESolver_FP
class	ESolver_GetS
class	ESolver_KS
class	ESolver_KS_LCAO
class	ESolver_KS_LCAO_TDDFT
class	ESolver_KS_LIP
class	ESolver_KS_PW
class	ESolver_LJ
class	ESolver_OF
class	ESolver_SDFT_PW
struct	Matrix_g

Functions
std::string	determine_type ()
	A subrutine called in init_esolver() This function returns type of ESolver Based on PARAM.inp.basis_type and PARAM.inp.esolver_type.
ESolver *	init_esolver (const Input_para &inp, UnitCell &ucell)
	Determine and initialize an ESolver based on input information.
void	clean_esolver (ESolver *&pesolver, const bool lcao_cblacs_exit)
template<typename T >
void	gatherMatrix (const int myid, const int root_proc, const hamilt::MatrixBlock< T > &mat_l, Matrix_g< T > &mat_g)
void	pw_setup (const Input_para &inp, const UnitCell &ucell, const ModulePW::PW_Basis &pw_rho, K_Vectors &kv, ModulePW::PW_Basis_K &pw_wfc)

Detailed Description

plane wave basis

Input parameters.

symmetry analysis electronic states charge extrapolation solvation model local pseudopotential structure factor related to plane wave basis The First-Principles (FP) Energy Solver Class This class represents components that needed in first-principles energy solver, such as the plane wave basis, the structure factors, and the k points.

Unit cell information Plane wave basis K points in Brillouin zone Plane wave basis set for k points

Function Documentation

clean_esolver()

void ModuleESolver::clean_esolver	(	ESolver *&	pesolver,
		const bool	lcao_cblacs_exit
	)

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determine_type()

std::string ModuleESolver::determine_type

(

)

A subrutine called in init_esolver() This function returns type of ESolver Based on PARAM.inp.basis_type and PARAM.inp.esolver_type.

Returns

[out] std::string The type of ESolver

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gatherMatrix()

template<typename T >

void ModuleESolver::gatherMatrix	(	const int	myid,
		const int	root_proc,
		const hamilt::MatrixBlock< T > &	mat_l,
		Matrix_g< T > &	mat_g
	)

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init_esolver()

ESolver * ModuleESolver::init_esolver	(	const Input_para &	inp,
		UnitCell &	ucell
	)

Determine and initialize an ESolver based on input information.

This function determines the type of ESolver to create based on input information and initializes the corresponding ESolver child class. It supports various ESolver types including ksdft_pw, ksdft_lcao, ksdft_lcao_tddft, sdft_pw, ofdft, lj_pot, and dp_pot.

Returns

[out] A pointer to an ESolver object that will be initialized.

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pw_setup()

void ModuleESolver::pw_setup	(	const Input_para &	inp,
		const UnitCell &	ucell,
		const ModulePW::PW_Basis &	pw_rho,
		K_Vectors &	kv,
		ModulePW::PW_Basis_K &	pw_wfc
	)

new plane wave basis, fft grids, etc.

initialize the number of plane waves for each k point

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