grid_ref_integrate.h File Reference

#include <stdbool.h>

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Functions
void	grid_ref_integrate_pgf_product (const bool orthorhombic, const bool compute_tau, const int border_mask, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, const double dh[3][3], const double dh_inv[3][3], const double ra[3], const double rab[3], const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double radius, const int o1, const int o2, const int n1, const int n2, const double *grid, double hab[n2][n1], const double pab[n2][n1], double forces[2][3], double virials[2][3][3], double hdab[n2][n1][3], double hadb[n2][n1][3], double a_hdab[n2][n1][3][3])
	Integrates a single task. A task consists of a pair of atoms each with a position, Gaussian exponent, and a range of angular momentum. This function then integrates all combinations of spherical harmonics. Arguments are identical with grid_collocate_pgf_product except for: More...

Function Documentation

grid_ref_integrate_pgf_product()

void grid_ref_integrate_pgf_product	(	const bool	orthorhombic,
		const bool	compute_tau,
		const int	border_mask,
		const int	la_max,
		const int	la_min,
		const int	lb_max,
		const int	lb_min,
		const double	zeta,
		const double	zetb,
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	ra[3],
		const double	rab[3],
		const int	npts_global[3],
		const int	npts_local[3],
		const int	shift_local[3],
		const int	border_width[3],
		const double	radius,
		const int	o1,
		const int	o2,
		const int	n1,
		const int	n2,
		const double *	grid,
		double	hab[n2][n1],
		const double	pab[n2][n1],
		double	forces[2][3],
		double	virials[2][3][3],
		double	hdab[n2][n1][3],
		double	hadb[n2][n1][3],
		double	a_hdab[n2][n1][3][3]
	)

Integrates a single task. A task consists of a pair of atoms each with a position, Gaussian exponent, and a range of angular momentum. This function then integrates all combinations of spherical harmonics. Arguments are identical with grid_collocate_pgf_product except for:

Parameters

grid	Input grid array.
hab	Output Hamiltonian matrix block.
pab	Optional input density matrix block.
forces	Optional output forces, requires pab.
virials	Optional output virials, requires pab.
hdab	Optional output derivative d(hab)/da, requires pab.
a_hdab	Optional output virial of hab, requires pab.

Author

Ole Schuett

Integrates a single task. A task consists of a pair of atoms each with a position, Gaussian exponent, and a range of angular momentum. This function then integrates all combinations of spherical harmonics. Arguments are identical with grid_collocate_pgf_product except for:

Author

Ole Schuett

Definition at line 44 of file grid_ref_integrate.c.

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