Gint_Tools Namespace Reference

Enumerations
enum class	job_type {   vlocal , rho , force , tau ,   vlocal_meta , force_meta , dvlocal }

Functions
void	cal_ddpsir_ylm (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, const double delta_r, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, double *const *const ddpsir_ylm_xx, double *const *const ddpsir_ylm_xy, double *const *const ddpsir_ylm_xz, double *const *const ddpsir_ylm_yy, double *const *const ddpsir_ylm_yz, double *const *const ddpsir_ylm_zz)
void	cal_dpsir_ylm (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, const double delta_r, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, double *const *const psir_ylm, double *const *const dpsir_ylm_x, double *const *const dpsir_ylm_y, double *const *const dpsir_ylm_z)
void	cal_psir_ylm (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, const double delta_r, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, double *const *const psir_ylm)
void	get_vindex (const int bxyz, const int bx, const int by, const int bz, const int nplane, const int start_ind, const int ncyz, int *vindex)
	Get the vindex form the grid index.
void	get_gint_vldr3 (double *vldr3, const double *const vlocal, const int bxyz, const int bx, const int by, const int bz, const int nplane, const int start_ind, const int ncyz, const double dv)
	Get the vldr3 form the grid index.
void	get_block_info (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, int *block_iw, int *block_index, int *block_size, bool **cal_flag)
	Get the information of a big grid index.
void	cal_dpsirr_ylm (const Grid_Technique &gt, const int bxyz, const int na_grid, const int grid_index, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, double *const *const dpsir_ylm_x, double *const *const dpsir_ylm_y, double *const *const dpsir_ylm_z, double *const *const dpsirr_ylm)
ModuleBase::Array_Pool< double >	get_psir_vlbr3 (const int bxyz, const int na_grid, const int LD_pool, const int *const block_index, const bool *const *const cal_flag, const double *const vldr3, const double *const *const psir_ylm)
std::pair< int, int >	cal_info (const int bxyz, const int ia1, const int ia2, const bool *const *const cal_flag)
double	pow_int (const double base, const int exp)
void	init_orb (double &dr_uniform, std::vector< double > &rcuts, UnitCell &ucell, const LCAO_Orbitals &orb, std::vector< std::vector< double > > &psi_u, std::vector< std::vector< double > > &dpsi_u, std::vector< std::vector< double > > &d2psi_u)
void	mult_psi_DMR (const Grid_Technique &gt, const int bxyz, const int LD_pool, const int &grid_index, const int &na_grid, const int *const block_index, const int *const block_size, const bool *const *const cal_flag, const double *const *const psi, double *const *const psi_DMR, const hamilt::HContainer< double > *const DM, const bool if_symm)

Enumeration Type Documentation

job_type

enum class Gint_Tools::job_type

strong

Enumerator
vlocal
rho
force
tau
vlocal_meta
force_meta
dvlocal

Function Documentation

cal_ddpsir_ylm()

void Gint_Tools::cal_ddpsir_ylm	(	const Grid_Technique &	gt,
		const int	bxyz,
		const int	na_grid,
		const int	grid_index,
		const double	delta_r,
		const int *const	block_index,
		const int *const	block_size,
		const bool *const *const	cal_flag,
		double *const *const	ddpsir_ylm_xx,
		double *const *const	ddpsir_ylm_xy,
		double *const *const	ddpsir_ylm_xz,
		double *const *const	ddpsir_ylm_yy,
		double *const *const	ddpsir_ylm_yz,
		double *const *const	ddpsir_ylm_zz
	)

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cal_dpsir_ylm()

void Gint_Tools::cal_dpsir_ylm	(	const Grid_Technique &	gt,
		const int	bxyz,
		const int	na_grid,
		const int	grid_index,
		const double	delta_r,
		const int *const	block_index,
		const int *const	block_size,
		const bool *const *const	cal_flag,
		double *const *const	psir_ylm,
		double *const *const	dpsir_ylm_x,
		double *const *const	dpsir_ylm_y,
		double *const *const	dpsir_ylm_z
	)

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cal_dpsirr_ylm()

void Gint_Tools::cal_dpsirr_ylm	(	const Grid_Technique &	gt,
		const int	bxyz,
		const int	na_grid,
		const int	grid_index,
		const int *const	block_index,
		const int *const	block_size,
		const bool *const *const	cal_flag,
		double *const *const	dpsir_ylm_x,
		double *const *const	dpsir_ylm_y,
		double *const *const	dpsir_ylm_z,
		double *const *const	dpsirr_ylm
	)

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cal_info()

std::pair< int, int > Gint_Tools::cal_info	(	const int	bxyz,
		const int	ia1,
		const int	ia2,
		const bool *const *const	cal_flag
	)

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cal_psir_ylm()

void Gint_Tools::cal_psir_ylm	(	const Grid_Technique &	gt,
		const int	bxyz,
		const int	na_grid,
		const int	grid_index,
		const double	delta_r,
		const int *const	block_index,
		const int *const	block_size,
		const bool *const *const	cal_flag,
		double *const *const	psir_ylm
	)

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get_block_info()

void Gint_Tools::get_block_info	(	const Grid_Technique &	gt,
		const int	bxyz,
		const int	na_grid,
		const int	grid_index,
		int *	block_iw,
		int *	block_index,
		int *	block_size,
		bool **	cal_flag
	)

Get the information of a big grid index.

Parameters

gt	the grid technique, which contains the tools of the grid intergration
bxyz	number of grids
na_grid	number of atoms on this grid
grid_index	1d index of FFT index (i,j,k)
block_iw	track the atom orbitals in all atoms
block_index	count total number of atomis orbitals
block_size	count the number of atomis orbitals in each atom
cal_flag	whether the atom-grid distance is larger than cutoff

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get_gint_vldr3()

void Gint_Tools::get_gint_vldr3	(	double *	vldr3,
		const double *const	vlocal,
		const int	bxyz,
		const int	bx,
		const int	by,
		const int	bz,
		const int	nplane,
		const int	start_ind,
		const int	ncyz,
		const double	dv
	)

Get the vldr3 form the grid index.

Parameters

vldr3	the local potential multiplied by the grid volume
vlocal	the local potential
bxyz	number of grids
bx	number of grids in x direction
by	number of grids in y direction
bz	number of grids in z direction
nplane	Currently using Z-axis 1D division, recording the number of the Z-axis process (nbz in the current process).
start_ind	start index of the grid in the 1D FFT grid
ncyz	number of grids in yz plane
dv	the volume of the grid

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get_psir_vlbr3()

ModuleBase::Array_Pool< double > Gint_Tools::get_psir_vlbr3	(	const int	bxyz,
		const int	na_grid,
		const int	LD_pool,
		const int *const	block_index,
		const bool *const *const	cal_flag,
		const double *const	vldr3,
		const double *const *const	psir_ylm
	)

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get_vindex()

void Gint_Tools::get_vindex	(	const int	bxyz,
		const int	bx,
		const int	by,
		const int	bz,
		const int	nplane,
		const int	start_ind,
		const int	ncyz,
		int *	vindex
	)

Get the vindex form the grid index.

Parameters

bxyz	number of big grids
bx	number of big grids in x direction
by	number of big grids in y direction
bz	number of big grids in z direction
nplane	Currently using Z-axis 1D division, recording the number of the Z-axis process (nbz in the current process).
start_ind	start index of the grid in the 1D FFT grid
ncyz	number of grids in yz plane
vindex	the index of the grid

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init_orb()

void Gint_Tools::init_orb	(	double &	dr_uniform,
		std::vector< double > &	rcuts,
		UnitCell &	ucell,
		const LCAO_Orbitals &	orb,
		std::vector< std::vector< double > > &	psi_u,
		std::vector< std::vector< double > > &	dpsi_u,
		std::vector< std::vector< double > > &	d2psi_u
	)

set the grid parameters

set the grid parameters

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mult_psi_DMR()

void Gint_Tools::mult_psi_DMR	(	const Grid_Technique &	gt,
		const int	bxyz,
		const int	LD_pool,
		const int &	grid_index,
		const int &	na_grid,
		const int *const	block_index,
		const int *const	block_size,
		const bool *const *const	cal_flag,
		const double *const *const	psi,
		double *const *const	psi_DMR,
		const hamilt::HContainer< double > *const	DM,
		const bool	if_symm
	)

get cell R1, this step is redundant in gamma_only case.

density

ia2==ia1

maybe checking "tmp_matrix == nullptr" is not necessary

get (j,beta,R2)

get cell R2, this step is redundant in gamma_only case.

get cell R1, this step is redundant in gamma_only case.

density

ia2==ia1

maybe checking "tmp_matrix == nullptr" is not necessary

get (j,beta,R2)

get cell R2, this step is redundant in gamma_only case.

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pow_int()

double Gint_Tools::pow_int ( const double  base, const int  exp  )

inline

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