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grid_ref_collocate.c File Reference

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Macros

#define GRID_DO_COLLOCATE   1
 

Functions

void grid_ref_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)
 Collocates a single product of primitiv Gaussians. See grid_ref_collocate.h for details. More...
 

Macro Definition Documentation

◆ GRID_DO_COLLOCATE

#define GRID_DO_COLLOCATE   1

Definition at line 8 of file grid_ref_collocate.c.

Function Documentation

◆ grid_ref_collocate_pgf_product()

void grid_ref_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 
)

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

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 19 of file grid_ref_collocate.c.

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