#include <gint_atom.h>

Collaboration diagram for ModuleGint::GintAtom:

Public Member Functions
	GintAtom (const Atom atom, int it, int ia, int iat, Vec3i biggrid_idx, Vec3i unitcell_idx, Vec3d tau_in_biggrid, const Numerical_Orbital orb, const UnitCell *ucell)

const Atom *	get_atom () const

int	get_ia () const

int	get_iat () const

int	get_start_iw () const

const Vec3i &	get_bgrid_idx () const

const Vec3i &	get_unitcell_idx () const

const Vec3i &	get_R () const

const Vec3d &	get_tau_in_bgrid () const

const Numerical_Orbital *	get_orb () const

int	get_nw () const

double	get_rcut () const

template<typename T >
void	set_phi (const std::vector< Vec3d > &coords, const int stride, T *phi) const
	Get the wave function values of the atom at a meshgrid.

template<typename T >
void	set_phi_dphi (const std::vector< Vec3d > &coords, const int stride, T phi, T dphi_x, T dphi_y, T dphi_z) const
	Get the wave function values and its derivative.

template<typename T >
void	set_ddphi (const std::vector< Vec3d > &coords, const int stride, T ddphi_xx, T ddphi_xy, T ddphi_xz, T ddphi_yy, T ddphi_yz, T ddphi_zz) const
	Get the wave function values and its second derivative.

Private Attributes
const Atom *	atom_

int	it_

int	ia_

int	iat_

Vec3i	biggrid_idx_

Vec3i	unitcell_idx_

Vec3d	tau_in_biggrid_

const Numerical_Orbital *	orb_

const UnitCell *	ucell_

std::vector< const double * >	p_psi_uniform_

std::vector< const double * >	p_dpsi_uniform_

std::vector< const double * >	p_ddpsi_uniform_

Constructor & Destructor Documentation

◆ GintAtom()

ModuleGint::GintAtom::GintAtom	(	const Atom *	atom,
		int	it,
		int	ia,
		int	iat,
		Vec3i	biggrid_idx,
		Vec3i	unitcell_idx,
		Vec3d	tau_in_biggrid,
		const Numerical_Orbital *	orb,
		const UnitCell *	ucell
	)

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Member Function Documentation

◆ get_atom()

const Atom * ModuleGint::GintAtom::get_atom ( ) const

inline

◆ get_bgrid_idx()

const Vec3i & ModuleGint::GintAtom::get_bgrid_idx ( ) const

inline

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◆ get_ia()

int ModuleGint::GintAtom::get_ia ( ) const

inline

◆ get_iat()

int ModuleGint::GintAtom::get_iat ( ) const

inline

◆ get_nw()

int ModuleGint::GintAtom::get_nw ( ) const

inline

◆ get_orb()

const Numerical_Orbital * ModuleGint::GintAtom::get_orb ( ) const

inline

◆ get_R()

const Vec3i & ModuleGint::GintAtom::get_R ( ) const

inline

◆ get_rcut()

double ModuleGint::GintAtom::get_rcut ( ) const

inline

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◆ get_start_iw()

int ModuleGint::GintAtom::get_start_iw ( ) const

inline

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◆ get_tau_in_bgrid()

const Vec3d & ModuleGint::GintAtom::get_tau_in_bgrid ( ) const

inline

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◆ get_unitcell_idx()

const Vec3i & ModuleGint::GintAtom::get_unitcell_idx ( ) const

inline

◆ set_ddphi()

template<typename T >

template void ModuleGint::GintAtom::set_ddphi	(	const std::vector< Vec3d > &	coords,
		const int	stride,
		T *	ddphi_xx,
		T *	ddphi_xy,
		T *	ddphi_xz,
		T *	ddphi_yy,
		T *	ddphi_yz,
		T *	ddphi_zz
	)		const

Get the wave function values and its second derivative.

ddphi[(n-1)*stride] ~ ddphi[(n-1)*stride + nw] store the second derivative of wave function values of the atom at the first meshgrid

Parameters

coords	the cartesian coordinates of the meshgrids of a biggrid relative to the atom
stride	the stride of the phi array between two adjacent meshgrids
ddphi_xx	array to store the second derivative wave functions in xx direction
ddphi_xy	array to store the second derivative wave functions in xy direction
ddphi_xz	array to store the second derivative wave functions in xz direction
ddphi_yy	array to store the second derivative wave functions in yy direction
ddphi_yz	array to store the second derivative wave functions in yz direction
ddphi_zz	array to store the second derivative wave functions in zz direction

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◆ set_phi()

template<typename T >

template void ModuleGint::GintAtom::set_phi	(	const std::vector< Vec3d > &	coords,
		const int	stride,
		T *	phi
	)		const

Get the wave function values of the atom at a meshgrid.

phi[(n-1)*stride] ~ phi[(n-1)*stride + nw] store the wave function values of the first atom at the nth meshgrid

Parameters

coords	the cartesian coordinates of the meshgrids of a biggrid relative to the atom
stride	the stride of the phi array between two adjacent meshgrids
phi	array to store the wave function values

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◆ set_phi_dphi()

template<typename T >

template void ModuleGint::GintAtom::set_phi_dphi	(	const std::vector< Vec3d > &	coords,
		const int	stride,
		T *	phi,
		T *	dphi_x,
		T *	dphi_y,
		T *	dphi_z
	)		const

Get the wave function values and its derivative.

The reason for combining the functions to solve the wave function values and wave function derivatives into one function is to improve efficiency. phi[(n-1)*stride] ~ phi[(n-1)*stride + nw] store the wave function values of the first atom at the nth meshgrid

Parameters

coords	the cartesian coordinates of the meshgrids of a biggrid relative to the atom
stride	the stride of the phi array between two adjacent meshgrids
phi	array to store the wave function values
dphi_x	array to store the derivative wave functions in x direction
dphi_y	array to store the derivative wave functions in y direction
dphi_z	array to store the derivative wave functions in z direction

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Member Data Documentation

◆ atom_

const Atom* ModuleGint::GintAtom::atom_

private

◆ biggrid_idx_

Vec3i ModuleGint::GintAtom::biggrid_idx_

private

◆ ia_

int ModuleGint::GintAtom::ia_

private

◆ iat_

int ModuleGint::GintAtom::iat_

private

◆ it_

int ModuleGint::GintAtom::it_

private

◆ orb_

const Numerical_Orbital* ModuleGint::GintAtom::orb_

private

◆ p_ddpsi_uniform_

std::vector<const double*> ModuleGint::GintAtom::p_ddpsi_uniform_

private

◆ p_dpsi_uniform_

std::vector<const double*> ModuleGint::GintAtom::p_dpsi_uniform_

private

◆ p_psi_uniform_

std::vector<const double*> ModuleGint::GintAtom::p_psi_uniform_

private

◆ tau_in_biggrid_

Vec3d ModuleGint::GintAtom::tau_in_biggrid_

private

◆ ucell_

const UnitCell* ModuleGint::GintAtom::ucell_

private

◆ unitcell_idx_

Vec3i ModuleGint::GintAtom::unitcell_idx_

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/temp_gint/gint_atom.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/temp_gint/gint_atom.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/temp_gint/set_ddphi.cpp

Public Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ GintAtom()

Member Function Documentation

◆ get_atom()

◆ get_bgrid_idx()

◆ get_ia()

◆ get_iat()

◆ get_nw()

◆ get_orb()

◆ get_R()

◆ get_rcut()

◆ get_start_iw()

◆ get_tau_in_bgrid()

◆ get_unitcell_idx()

◆ set_ddphi()

◆ set_phi()

◆ set_phi_dphi()

Member Data Documentation

◆ atom_

◆ biggrid_idx_

◆ ia_

◆ iat_

◆ it_

◆ orb_

◆ p_ddpsi_uniform_

◆ p_dpsi_uniform_

◆ p_psi_uniform_

◆ tau_in_biggrid_

◆ ucell_

◆ unitcell_idx_