ABACUS: ModuleGint::PhiOperator Class Reference

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Atomic-orbital Based Ab-initio Computation at UStc

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The class phiOperator is used to perform operations on the wave function matrix phi, dphi, etc. More...

#include <phi_operator.h>

Collaboration diagram for ModuleGint::PhiOperator:

Public Types
enum class	Triangular_Matrix { Upper , Lower , Full }

Public Member Functions
	PhiOperator ()=default

void	set_bgrid (std::shared_ptr< const BigGrid > biggrid)

int	get_rows () const

int	get_cols () const

template<typename T >
void	set_phi (T *phi) const

void	set_phi_dphi (double phi, double dphi_x, double dphi_y, double dphi_z) const

void	set_ddphi (double ddphi_xx, double ddphi_xy, double ddphi_xz, double ddphi_yy, double ddphi_yz, double ddphi_zz) const

template<typename T >
void	phi_mul_dm (const T const phi, const HContainer< T > &dm, const bool is_symm, T const phi_dm) const

template<typename T >
void	phi_mul_vldr3 (const T const vl, const T dr3, const T const phi, T *const result) const

template<typename T >
void	phi_mul_phi (const T const phi_i, const T const phi_j, HContainer< T > &hr, const Triangular_Matrix triangular_matrix) const

template<typename T >
void	phi_dot_phi (const T const phi_i, const T const phi_j, T *const rho) const

void	phi_dot_dphi (const double phi, const double dphi_x, const double dphi_y, const double dphi_z, ModuleBase::matrix *fvl) const

void	phi_dot_dphi_r (const double phi, const double dphi_x, const double dphi_y, const double dphi_z, ModuleBase::matrix *svl) const

void	cal_env_gamma (const double phi, const double wfc, const vector< int > &trace_lo, double *rho) const

void	cal_env_k (const double phi, const std::complex< double > wfc, const vector< int > &trace_lo, const int ik, const int nspin, const int npol, const int lgd, const std::vector< Vec3d > &kvec_c, const std::vector< Vec3d > &kvec_d, double *rho) const

Private Member Functions
void	init_atom_pair_start_end_idx_ ()

const std::pair< int, int > &	get_atom_pair_start_end_idx_ (int a, int b) const

bool	is_atom_on_mgrid (int atom_idx, int mgrid_idx) const

Private Attributes
int	rows_

int	cols_

std::vector< int >	meshgrids_local_idx_

std::shared_ptr< const BigGrid >	biggrid_

std::vector< std::vector< Vec3d > >	atoms_relative_coords_

std::vector< bool >	is_atom_on_mgrid_

std::vector< int >	atoms_startidx_

std::vector< int >	atoms_phi_len_

std::vector< std::pair< int, int > >	atom_pair_start_end_idx_

Detailed Description

The class phiOperator is used to perform operations on the wave function matrix phi, dphi, etc.

In fact, the variables and functions of this class could be placed in the BigGrid class, but the lifecycle of the BigGrid class is relatively long. We do not want the BigGrid to contain too many member variables, as this could lead to excessive memory usage. Therefore, we separate this class out, so it can be destroyed after use.

Member Enumeration Documentation

◆ Triangular_Matrix

enum class ModuleGint::PhiOperator::Triangular_Matrix

strong

Enumerator
Upper
Lower
Full

Constructor & Destructor Documentation

◆ PhiOperator()

ModuleGint::PhiOperator::PhiOperator ( )

default

Member Function Documentation

◆ cal_env_gamma()

void ModuleGint::PhiOperator::cal_env_gamma	(	const double *	phi,
		const double *	wfc,
		const vector< int > &	trace_lo,
		double *	rho
	)		const

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◆ cal_env_k()

void ModuleGint::PhiOperator::cal_env_k	(	const double *	phi,
		const std::complex< double > *	wfc,
		const vector< int > &	trace_lo,
		const int	ik,
		const int	nspin,
		const int	npol,
		const int	lgd,
		const std::vector< Vec3d > &	kvec_c,
		const std::vector< Vec3d > &	kvec_d,
		double *	rho
	)		const

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◆ get_atom_pair_start_end_idx_()

const std::pair< int, int > & ModuleGint::PhiOperator::get_atom_pair_start_end_idx_	(	int	a,
		int	b
	)		const

inlineprivate

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◆ get_cols()

int ModuleGint::PhiOperator::get_cols ( ) const

inline

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◆ get_rows()

int ModuleGint::PhiOperator::get_rows ( ) const

inline

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◆ init_atom_pair_start_end_idx_()

void ModuleGint::PhiOperator::init_atom_pair_start_end_idx_ ( )

private

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◆ is_atom_on_mgrid()

bool ModuleGint::PhiOperator::is_atom_on_mgrid	(	int	atom_idx,
		int	mgrid_idx
	)		const

inlineprivate

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◆ phi_dot_dphi()

void ModuleGint::PhiOperator::phi_dot_dphi	(	const double *	phi,
		const double *	dphi_x,
		const double *	dphi_y,
		const double *	dphi_z,
		ModuleBase::matrix *	fvl
	)		const

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◆ phi_dot_dphi_r()

void ModuleGint::PhiOperator::phi_dot_dphi_r	(	const double *	phi,
		const double *	dphi_x,
		const double *	dphi_y,
		const double *	dphi_z,
		ModuleBase::matrix *	svl
	)		const

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◆ phi_dot_phi()

template<typename T >

void ModuleGint::PhiOperator::phi_dot_phi	(	const T *const	phi_i,
		const T *const	phi_j,
		T *const	rho
	)		const

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◆ phi_mul_dm()

template<typename T >

void ModuleGint::PhiOperator::phi_mul_dm	(	const T *const	phi,
		const HContainer< T > &	dm,
		const bool	is_symm,
		T *const	phi_dm
	)		const

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◆ phi_mul_phi()

template<typename T >

void ModuleGint::PhiOperator::phi_mul_phi	(	const T *const	phi_i,
		const T *const	phi_j,
		HContainer< T > &	hr,
		const Triangular_Matrix	triangular_matrix
	)		const

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◆ phi_mul_vldr3()

template<typename T >

void ModuleGint::PhiOperator::phi_mul_vldr3	(	const T *const	vl,
		const T	dr3,
		const T *const	phi,
		T *const	result
	)		const

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◆ set_bgrid()

void ModuleGint::PhiOperator::set_bgrid ( std::shared_ptr< const BigGrid > biggrid )

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◆ set_ddphi()

void ModuleGint::PhiOperator::set_ddphi	(	double *	ddphi_xx,
		double *	ddphi_xy,
		double *	ddphi_xz,
		double *	ddphi_yy,
		double *	ddphi_yz,
		double *	ddphi_zz
	)		const

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◆ set_phi()

template<typename T >

void ModuleGint::PhiOperator::set_phi ( T * phi ) const

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◆ set_phi_dphi()

void ModuleGint::PhiOperator::set_phi_dphi	(	double *	phi,
		double *	dphi_x,
		double *	dphi_y,
		double *	dphi_z
	)		const

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Member Data Documentation

◆ atom_pair_start_end_idx_

std::vector<std::pair<int, int> > ModuleGint::PhiOperator::atom_pair_start_end_idx_

private

◆ atoms_phi_len_

std::vector<int> ModuleGint::PhiOperator::atoms_phi_len_

private

◆ atoms_relative_coords_

std::vector<std::vector<Vec3d> > ModuleGint::PhiOperator::atoms_relative_coords_

private

◆ atoms_startidx_

std::vector<int> ModuleGint::PhiOperator::atoms_startidx_

private

◆ biggrid_

std::shared_ptr<const BigGrid> ModuleGint::PhiOperator::biggrid_

private

◆ cols_

int ModuleGint::PhiOperator::cols_

private

◆ is_atom_on_mgrid_

std::vector<bool> ModuleGint::PhiOperator::is_atom_on_mgrid_

private

◆ meshgrids_local_idx_

std::vector<int> ModuleGint::PhiOperator::meshgrids_local_idx_

private

◆ rows_

int ModuleGint::PhiOperator::rows_

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/phi_operator.h
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/temp_gint/phi_operator.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_gint/temp_gint/phi_operator.hpp