grid_cpu_collocate.c File Reference

#include <assert.h>
#include <float.h>
#include <limits.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "../common/grid_common.h"
#include "grid_cpu_collint.h"
#include "grid_cpu_collocate.h"
#include "grid_cpu_integrate.h"
#include "grid_cpu_prepare_pab.h"

Go to the source code of this file.

Macros
#define	GRID_DO_COLLOCATE   1

Functions
static void	write_task_file (const bool orthorhombic, const int border_mask, const enum grid_func func, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, const double rscale, 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 pab[n2][n1], const double *grid)
	Writes the given arguments into a .task file. See grid_replay.h for details. More...
static void	collocate_internal (const bool orthorhombic, const int border_mask, const enum grid_func func, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, const double rscale, 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 pab[n2][n1], double *grid)
	Collocates a single product of primitiv Gaussians. See grid_cpu_collocate.h for details. More...
void	grid_cpu_collocate_pgf_product (const bool orthorhombic, const int border_mask, const enum grid_func func, const int la_max, const int la_min, const int lb_max, const int lb_min, const double zeta, const double zetb, const double rscale, 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 pab[n2][n1], double *grid)
	Public entry point. A thin wrapper with the only purpose of calling write_task_file when DUMP_TASKS = true. More...

Macro Definition Documentation

GRID_DO_COLLOCATE

#define GRID_DO_COLLOCATE   1

Definition at line 16 of file grid_cpu_collocate.c.

Function Documentation

write_task_file()

static void write_task_file ( const bool  orthorhombic, const int  border_mask, const enum grid_func  func, const int  la_max, const int  la_min, const int  lb_max, const int  lb_min, const double  zeta, const double  zetb, const double  rscale, 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  pab[n2][n1], const double *  grid  )

static

Writes the given arguments into a .task file. See grid_replay.h for details.

Author

Ole Schuett

Definition at line 28 of file grid_cpu_collocate.c.

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collocate_internal()

static void collocate_internal ( const bool  orthorhombic, const int  border_mask, const enum grid_func  func, const int  la_max, const int  la_min, const int  lb_max, const int  lb_min, const double  zeta, const double  zetb, const double  rscale, 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  pab[n2][n1], double *  grid  )

static

Collocates a single product of primitiv Gaussians. See grid_cpu_collocate.h for details.

Author

Ole Schuett

Definition at line 148 of file grid_cpu_collocate.c.

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grid_cpu_collocate_pgf_product()

void grid_cpu_collocate_pgf_product	(	const bool	orthorhombic,
		const int	border_mask,
		const enum grid_func	func,
		const int	la_max,
		const int	la_min,
		const int	lb_max,
		const int	lb_min,
		const double	zeta,
		const double	zetb,
		const double	rscale,
		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	pab[n2][n1],
		double *	grid
	)

Public entry point. A thin wrapper with the only purpose of calling write_task_file when DUMP_TASKS = true.

Collocates 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 collocates all combinations of spherical harmonics.

Author

Ole Schuett

Definition at line 185 of file grid_cpu_collocate.c.

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