#include <assert.h>
#include <limits.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "../common/grid_common.h"
#include "../common/grid_library.h"

Macros
#define	GRID_CONST_WHEN_COLLOCATE

#define	GRID_CONST_WHEN_INTEGRATE const

Functions
static void	ortho_cx_to_grid (const int lp, const int k1, const int k2, const int j1, const int j2, const int cmax, const double pol[3][lp+1][2 cmax+1], const int map[3][2 cmax+1], const double dh[3][3], const double dh_inv[3][3], const double kremain, const int npts_local[3], GRID_CONST_WHEN_COLLOCATE double cx, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_x onto the grid for orthorhombic case. More...

static void	ortho_cxy_to_cx (const int lp, const int j1, const int j2, const int cmax, const double pol[3][lp+1][2 cmax+1], GRID_CONST_WHEN_COLLOCATE double cxy, GRID_CONST_WHEN_INTEGRATE double *cx)
	Transforms coefficients C_xy into C_x by fixing grid index j. More...

static void	ortho_cxy_to_grid (const int lp, const int k1, const int k2, const int cmax, const double pol[3][lp+1][2 cmax+1], const int map[3][2 cmax+1], const double dh[3][3], const double dh_inv[3][3], const double disr_radius, const int npts_local[3], GRID_CONST_WHEN_COLLOCATE double cxy, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_xy onto the grid for orthorhombic case. More...

static void	ortho_cxyz_to_cxy (const int lp, const int k1, const int k2, const int cmax, const double pol[3][lp+1][2 cmax+1], GRID_CONST_WHEN_COLLOCATE double cxyz, GRID_CONST_WHEN_INTEGRATE double *cxy)
	Transforms coefficients C_xyz into C_xz by fixing grid index k. More...

static void	ortho_cxyz_to_grid (const int lp, const double zetp, const double dh[3][3], const double dh_inv[3][3], const double rp[3], const int npts_global[3], const int npts_local[3], const int shift_local[3], const double radius, GRID_CONST_WHEN_COLLOCATE double cxyz, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_xyz onto the grid for orthorhombic case. More...

static void	general_ci_to_grid (const int lp, const int jg, const int kg, const int ismin, const int ismax, const int npts_local[3], const int index_min[3], const int index_max[3], const int map_i[], const double gp[3], const int k, const int j, const double exp_ij[], const double exp_jk[], const double exp_ki[], GRID_CONST_WHEN_COLLOCATE double ci, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_i onto the grid for general case. More...

static void	general_cij_to_ci (const int lp, const double dj, GRID_CONST_WHEN_COLLOCATE double cij, GRID_CONST_WHEN_INTEGRATE double ci)
	Transforms coefficients C_ij into C_i by fixing grid index j. More...

static void	general_cij_to_grid (const int lp, const int k, const int kg, const int npts_local[3], const int index_min[3], const int index_max[3], const int map_i[], const int map_j[], const double dh[3][3], const double gp[3], const double radius, const double exp_ij[], const double exp_jk[], const double exp_ki[], GRID_CONST_WHEN_COLLOCATE double cij, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_ij onto the grid for general case. More...

static void	general_cijk_to_cij (const int lp, const double dk, GRID_CONST_WHEN_COLLOCATE double cijk, GRID_CONST_WHEN_INTEGRATE double cij)
	Transforms coefficients C_ijk into C_ij by fixing grid index k. More...

static void	general_precompute_mapping (const int index_min, const int index_max, const int shift_local, const int npts_global, const int bounds[2], int map[])
	Precompute mapping of grid indices for general case. More...

static void	general_fill_exp_table (const int idir, const int jdir, const int index_min[3], const int index_max[3], const double zetp, const double dh[3][3], const double gp[3], double exp_table[])
	Fill one of the 2D tables that speedup 3D Gaussian (Mathieu's trick). More...

static void	general_cijk_to_grid (const int border_mask, const int lp, const double zetp, const double dh[3][3], const double dh_inv[3][3], const double rp[3], const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double radius, GRID_CONST_WHEN_COLLOCATE double cijk, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_ijk onto the grid for general case. More...

static void	general_cxyz_to_cijk (const int lp, const double dh[3][3], GRID_CONST_WHEN_COLLOCATE double cxyz, GRID_CONST_WHEN_INTEGRATE double cijk)
	Transforms coefficients C_xyz into C_ijk. More...

static void	general_cxyz_to_grid (const int border_mask, const int lp, const double zetp, const double dh[3][3], const double dh_inv[3][3], const double rp[3], const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double radius, GRID_CONST_WHEN_COLLOCATE double cxyz, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_xyz onto the grid for general case. More...

static void	cxyz_to_grid (const bool orthorhombic, const int border_mask, const int lp, const double zetp, const double dh[3][3], const double dh_inv[3][3], const double rp[3], const int npts_global[3], const int npts_local[3], const int shift_local[3], const int border_width[3], const double radius, GRID_CONST_WHEN_COLLOCATE double cxyz, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_xyz onto the grid. More...

static void	cab_to_cxyz (const int la_max, const int la_min, const int lb_max, const int lb_min, const double prefactor, const double ra[3], const double rb[3], const double rp[3], GRID_CONST_WHEN_COLLOCATE double cab, GRID_CONST_WHEN_INTEGRATE double cxyz)
	Transforms coefficients C_ab into C_xyz. More...

static void	cab_to_grid (const bool orthorhombic, 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 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, GRID_CONST_WHEN_COLLOCATE double cab, GRID_CONST_WHEN_INTEGRATE double grid)
	Collocates coefficients C_ab onto the grid. More...

Macro Definition Documentation

◆ GRID_CONST_WHEN_COLLOCATE

#define GRID_CONST_WHEN_COLLOCATE

Definition at line 22 of file grid_ref_collint.h.

◆ GRID_CONST_WHEN_INTEGRATE

#define GRID_CONST_WHEN_INTEGRATE const

Definition at line 23 of file grid_ref_collint.h.

Function Documentation

◆ ortho_cx_to_grid()

static void ortho_cx_to_grid	(	const int	lp,
		const int	k1,
		const int	k2,
		const int	j1,
		const int	j2,
		const int	cmax,
		const double	pol[3][lp+1][2 *cmax+1],
		const int	map[3][2 *cmax+1],
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	kremain,
		const int	npts_local[3],
		GRID_CONST_WHEN_COLLOCATE double *	cx,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_x onto the grid for orthorhombic case.

Author: Ole Schuett

Definition at line 31 of file grid_ref_collint.h.

◆ ortho_cxy_to_cx()

static void ortho_cxy_to_cx	(	const int	lp,
		const int	j1,
		const int	j2,
		const int	cmax,
		const double	pol[3][lp+1][2 *cmax+1],
		GRID_CONST_WHEN_COLLOCATE double *	cxy,
		GRID_CONST_WHEN_INTEGRATE double *	cx
	)

inlinestatic

Transforms coefficients C_xy into C_x by fixing grid index j.

Author: Ole Schuett

Definition at line 99 of file grid_ref_collint.h.

◆ ortho_cxy_to_grid()

static void ortho_cxy_to_grid	(	const int	lp,
		const int	k1,
		const int	k2,
		const int	cmax,
		const double	pol[3][lp+1][2 *cmax+1],
		const int	map[3][2 *cmax+1],
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	disr_radius,
		const int	npts_local[3],
		GRID_CONST_WHEN_COLLOCATE double *	cxy,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_xy onto the grid for orthorhombic case.

Author: Ole Schuett

Definition at line 132 of file grid_ref_collint.h.

◆ ortho_cxyz_to_cxy()

static void ortho_cxyz_to_cxy	(	const int	lp,
		const int	k1,
		const int	k2,
		const int	cmax,
		const double	pol[3][lp+1][2 *cmax+1],
		GRID_CONST_WHEN_COLLOCATE double *	cxyz,
		GRID_CONST_WHEN_INTEGRATE double *	cxy
	)

inlinestatic

Transforms coefficients C_xyz into C_xz by fixing grid index k.

Author: Ole Schuett

Definition at line 173 of file grid_ref_collint.h.

◆ ortho_cxyz_to_grid()

static void ortho_cxyz_to_grid	(	const int	lp,
		const double	zetp,
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	rp[3],
		const int	npts_global[3],
		const int	npts_local[3],
		const int	shift_local[3],
		const double	radius,
		GRID_CONST_WHEN_COLLOCATE double *	cxyz,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_xyz onto the grid for orthorhombic case.

Author: Ole Schuett

Definition at line 207 of file grid_ref_collint.h.

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◆ general_ci_to_grid()

static void general_ci_to_grid	(	const int	lp,
		const int	jg,
		const int	kg,
		const int	ismin,
		const int	ismax,
		const int	npts_local[3],
		const int	index_min[3],
		const int	index_max[3],
		const int	map_i[],
		const double	gp[3],
		const int	k,
		const int	j,
		const double	exp_ij[],
		const double	exp_jk[],
		const double	exp_ki[],
		GRID_CONST_WHEN_COLLOCATE double *	ci,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_i onto the grid for general case.

Author: Ole Schuett

Definition at line 334 of file grid_ref_collint.h.

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◆ general_cij_to_ci()

static void general_cij_to_ci	(	const int	lp,
		const double	dj,
		GRID_CONST_WHEN_COLLOCATE double *	cij,
		GRID_CONST_WHEN_INTEGRATE double *	ci
	)

inlinestatic

Transforms coefficients C_ij into C_i by fixing grid index j.

Author: Ole Schuett

Definition at line 395 of file grid_ref_collint.h.

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◆ general_cij_to_grid()

static void general_cij_to_grid	(	const int	lp,
		const int	k,
		const int	kg,
		const int	npts_local[3],
		const int	index_min[3],
		const int	index_max[3],
		const int	map_i[],
		const int	map_j[],
		const double	dh[3][3],
		const double	gp[3],
		const double	radius,
		const double	exp_ij[],
		const double	exp_jk[],
		const double	exp_ki[],
		GRID_CONST_WHEN_COLLOCATE double *	cij,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_ij onto the grid for general case.

Author: Ole Schuett

Definition at line 416 of file grid_ref_collint.h.

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◆ general_cijk_to_cij()

static void general_cijk_to_cij	(	const int	lp,
		const double	dk,
		GRID_CONST_WHEN_COLLOCATE double *	cijk,
		GRID_CONST_WHEN_INTEGRATE double *	cij
	)

inlinestatic

Transforms coefficients C_ijk into C_ij by fixing grid index k.

Author: Ole Schuett

Definition at line 489 of file grid_ref_collint.h.

◆ general_precompute_mapping()

static void general_precompute_mapping	(	const int	index_min,
		const int	index_max,
		const int	shift_local,
		const int	npts_global,
		const int	bounds[2],
		int	map[]
	)

inlinestatic

Precompute mapping of grid indices for general case.

Author: Ole Schuett

Definition at line 514 of file grid_ref_collint.h.

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◆ general_fill_exp_table()

static void general_fill_exp_table	(	const int	idir,
		const int	jdir,
		const int	index_min[3],
		const int	index_max[3],
		const double	zetp,
		const double	dh[3][3],
		const double	gp[3],
		double	exp_table[]
	)

inlinestatic

Fill one of the 2D tables that speedup 3D Gaussian (Mathieu's trick).

Author: Ole Schuett

Definition at line 536 of file grid_ref_collint.h.

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◆ general_cijk_to_grid()

static void general_cijk_to_grid	(	const int	border_mask,
		const int	lp,
		const double	zetp,
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	rp[3],
		const int	npts_global[3],
		const int	npts_local[3],
		const int	shift_local[3],
		const int	border_width[3],
		const double	radius,
		GRID_CONST_WHEN_COLLOCATE double *	cijk,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_ijk onto the grid for general case.

Author: Ole Schuett

Definition at line 583 of file grid_ref_collint.h.

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◆ general_cxyz_to_cijk()

static void general_cxyz_to_cijk	(	const int	lp,
		const double	dh[3][3],
		GRID_CONST_WHEN_COLLOCATE double *	cxyz,
		GRID_CONST_WHEN_INTEGRATE double *	cijk
	)

inlinestatic

Transforms coefficients C_xyz into C_ijk.

Author: Ole Schuett

Definition at line 698 of file grid_ref_collint.h.

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◆ general_cxyz_to_grid()

static void general_cxyz_to_grid	(	const int	border_mask,
		const int	lp,
		const double	zetp,
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	rp[3],
		const int	npts_global[3],
		const int	npts_local[3],
		const int	shift_local[3],
		const int	border_width[3],
		const double	radius,
		GRID_CONST_WHEN_COLLOCATE double *	cxyz,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_xyz onto the grid for general case.

Author: Ole Schuett

Definition at line 769 of file grid_ref_collint.h.

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◆ cxyz_to_grid()

static void cxyz_to_grid	(	const bool	orthorhombic,
		const int	border_mask,
		const int	lp,
		const double	zetp,
		const double	dh[3][3],
		const double	dh_inv[3][3],
		const double	rp[3],
		const int	npts_global[3],
		const int	npts_local[3],
		const int	shift_local[3],
		const int	border_width[3],
		const double	radius,
		GRID_CONST_WHEN_COLLOCATE double *	cxyz,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_xyz onto the grid.

Author: Ole Schuett

Definition at line 801 of file grid_ref_collint.h.

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◆ cab_to_cxyz()

static void cab_to_cxyz	(	const int	la_max,
		const int	la_min,
		const int	lb_max,
		const int	lb_min,
		const double	prefactor,
		const double	ra[3],
		const double	rb[3],
		const double	rp[3],
		GRID_CONST_WHEN_COLLOCATE double *	cab,
		GRID_CONST_WHEN_INTEGRATE double *	cxyz
	)

inlinestatic

Transforms coefficients C_ab into C_xyz.

Author: Ole Schuett

Definition at line 827 of file grid_ref_collint.h.

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◆ cab_to_grid()

static void cab_to_grid	(	const bool	orthorhombic,
		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	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,
		GRID_CONST_WHEN_COLLOCATE double *	cab,
		GRID_CONST_WHEN_INTEGRATE double *	grid
	)

inlinestatic

Collocates coefficients C_ab onto the grid.

Author: Ole Schuett

Definition at line 918 of file grid_ref_collint.h.

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Macros

Functions

Macro Definition Documentation

◆ GRID_CONST_WHEN_COLLOCATE

◆ GRID_CONST_WHEN_INTEGRATE

Function Documentation

◆ ortho_cx_to_grid()

◆ ortho_cxy_to_cx()

◆ ortho_cxy_to_grid()

◆ ortho_cxyz_to_cxy()

◆ ortho_cxyz_to_grid()

◆ general_ci_to_grid()

◆ general_cij_to_ci()

◆ general_cij_to_grid()

◆ general_cijk_to_cij()

◆ general_precompute_mapping()

◆ general_fill_exp_table()

◆ general_cijk_to_grid()

◆ general_cxyz_to_cijk()

◆ general_cxyz_to_grid()

◆ cxyz_to_grid()

◆ cab_to_cxyz()

◆ cab_to_grid()