grid_ref_collint.h File Reference

#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"

Go to the source code of this file.

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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.

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()

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.

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ortho_cxy_to_cx()

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.

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ortho_cxy_to_grid()

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.

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ortho_cxyz_to_cxy()

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.

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ortho_cxyz_to_grid()

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()

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()

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()

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()

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.

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general_precompute_mapping()

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()

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()

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()

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()

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()

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()

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()

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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