GintKernel Namespace Reference

Functions
void	gint_fvl_gpu (const hamilt::HContainer< double > *dm, const double *vlocal, double *force_in, double *stress_in, double dr, const double *rcut, const int isforce, const int isstress, const Grid_Technique &gridt, const UnitCell &ucell)
void	gtask_force (const Grid_Technique &gridt, const UnitCell &ucell, const int grid_index_ij, const int nczp, const double vfactor, const double *vlocal_global_value, int &atoms_per_z, int *atoms_num_info, int *iat_on_nbz, uint8_t *atoms_type, double *dr_part, double *vldr3)
void	alloc_mult_force (const hamilt::HContainer< double > *dm, const Grid_Technique &gridt, const UnitCell &ucell, const int grid_index_ij, const int max_atom, const int *atoms_num_info, double *const psi_g, double *const psi_dm_g, double *const dm_matrix_g, int &max_m, int &max_n, int &atom_pair_num, int *mat_m, int *mat_n, int *mat_k, int *mat_lda, int *mat_ldb, int *mat_ldc, double **mat_A, double **mat_B, double **mat_C)
void	gint_rho_gpu (const hamilt::HContainer< double > *dm, const double *ylmcoef_now, const double dr, const double *rcut, const Grid_Technique &gridt, const UnitCell &ucell, double *rho)
void	gtask_rho (const Grid_Technique &gridt, const int grid_index_ij, const UnitCell &ucell, double *dr_part, uint8_t *atoms_type, int *atoms_num_info, int &atoms_per_z)
void	alloc_mult_dot_rho (const hamilt::HContainer< double > *dm, const Grid_Technique &gridt, const UnitCell &ucell, const int grid_index_ij, const int max_atom, const int lgd, const int nczp, const int *atoms_num_info, double *const psir_ylm_g, double *const psir_dm_g, double *const dm_matrix_g, double *mat_alpha, int *mat_m, int *mat_n, int *mat_k, int *mat_lda, int *mat_ldb, int *mat_ldc, double **mat_A, double **mat_B, double **mat_C, int &max_m, int &max_n, int &atom_pair_num, double *rho_g, double **dot_product)
void	gint_vl_gpu (hamilt::HContainer< double > *hRGint, const double *vlocal, const double *ylmcoef_now, const double dr, const double *rcut, const Grid_Technique &gridt, const UnitCell &ucell)
void	gtask_vlocal (const Grid_Technique &gridt, const UnitCell &ucell, const int grid_index_ij, const int nczp, const double vfactor, const double *vlocal_global_value, int &atoms_per_z, int *atoms_num_info, uint8_t *atoms_type, double *dr_part, double *vldr3)
void	alloc_mult_vlocal (const hamilt::HContainer< double > *hRGint, const Grid_Technique &gridt, const UnitCell &ucell, const int grid_index_ij, const int max_atom, double *const psi, double *const psi_vldr3, double *const grid_vlocal_g, int *mat_m, int *mat_n, int *mat_k, int *mat_lda, int *mat_ldb, int *mat_ldc, double **mat_A, double **mat_B, double **mat_C, int &atom_pair_num, int &max_m, int &max_n)

Function Documentation

alloc_mult_dot_rho()

void GintKernel::alloc_mult_dot_rho	(	const hamilt::HContainer< double > *	dm,
		const Grid_Technique &	gridt,
		const UnitCell &	ucell,
		const int	grid_index_ij,
		const int	max_atom,
		const int	lgd,
		const int	nczp,
		const int *	atoms_num_info,
		double *const	psir_ylm_g,
		double *const	psir_dm_g,
		double *const	dm_matrix_g,
		double *	mat_alpha,
		int *	mat_m,
		int *	mat_n,
		int *	mat_k,
		int *	mat_lda,
		int *	mat_ldb,
		int *	mat_ldc,
		double **	mat_A,
		double **	mat_B,
		double **	mat_C,
		int &	max_m,
		int &	max_n,
		int &	atom_pair_num,
		double *	rho_g,
		double **	dot_product
	)

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alloc_mult_force()

void GintKernel::alloc_mult_force	(	const hamilt::HContainer< double > *	dm,
		const Grid_Technique &	gridt,
		const UnitCell &	ucell,
		const int	grid_index_ij,
		const int	max_atom,
		const int *	atoms_num_info,
		double *const	psi_g,
		double *const	psi_dm_g,
		double *const	dm_matrix_g,
		int &	max_m,
		int &	max_n,
		int &	atom_pair_num,
		int *	mat_m,
		int *	mat_n,
		int *	mat_k,
		int *	mat_lda,
		int *	mat_ldb,
		int *	mat_ldc,
		double **	mat_A,
		double **	mat_B,
		double **	mat_C
	)

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alloc_mult_vlocal()

void GintKernel::alloc_mult_vlocal	(	const hamilt::HContainer< double > *	hRGint,
		const Grid_Technique &	gridt,
		const UnitCell &	ucell,
		const int	grid_index_ij,
		const int	max_atom,
		double *const	psi,
		double *const	psi_vldr3,
		double *const	grid_vlocal_g,
		int *	mat_m,
		int *	mat_n,
		int *	mat_k,
		int *	mat_lda,
		int *	mat_ldb,
		int *	mat_ldc,
		double **	mat_A,
		double **	mat_B,
		double **	mat_C,
		int &	atom_pair_num,
		int &	max_m,
		int &	max_n
	)

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gint_fvl_gpu()

void GintKernel::gint_fvl_gpu	(	const hamilt::HContainer< double > *	dm,
		const double *	vlocal,
		double *	force_in,
		double *	stress_in,
		double	dr,
		const double *	rcut,
		const int	isforce,
		const int	isstress,
		const Grid_Technique &	gridt,
		const UnitCell &	ucell
	)

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gint_rho_gpu()

void GintKernel::gint_rho_gpu	(	const hamilt::HContainer< double > *	dm,
		const double *	ylmcoef_now,
		const double	dr,
		const double *	rcut,
		const Grid_Technique &	gridt,
		const UnitCell &	ucell,
		double *	rho
	)

calculate the rho by GPU

Parameters

dm	density matrix.
ylmcoef_now	coefficients for the spherical harmonics expansion.
dr	The grid spacing.
rcut	Pointer to the cutoff radius array.
gridt	Grid_Technique object containing grid information.
ucell	UnitCell.
rho	rho.

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gint_vl_gpu()

void GintKernel::gint_vl_gpu	(	hamilt::HContainer< double > *	hRGint,
		const double *	vlocal,
		const double *	ylmcoef_now,
		const double	dr,
		const double *	rcut,
		const Grid_Technique &	gridt,
		const UnitCell &	ucell
	)

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gtask_force()

void GintKernel::gtask_force	(	const Grid_Technique &	gridt,
		const UnitCell &	ucell,
		const int	grid_index_ij,
		const int	nczp,
		const double	vfactor,
		const double *	vlocal_global_value,
		int &	atoms_per_z,
		int *	atoms_num_info,
		int *	iat_on_nbz,
		uint8_t *	atoms_type,
		double *	dr_part,
		double *	vldr3
	)

gtask_rho()

void GintKernel::gtask_rho	(	const Grid_Technique &	gridt,
		const int	grid_index_ij,
		const UnitCell &	ucell,
		double *	dr_part,
		uint8_t *	atoms_type,
		int *	atoms_num_info,
		int &	atoms_per_z
	)

gtask_vlocal()

void GintKernel::gtask_vlocal	(	const Grid_Technique &	gridt,
		const UnitCell &	ucell,
		const int	grid_index_ij,
		const int	nczp,
		const double	vfactor,
		const double *	vlocal_global_value,
		int &	atoms_per_z,
		int *	atoms_num_info,
		uint8_t *	atoms_type,
		double *	dr_part,
		double *	vldr3
	)