3.1.16. horton/nucpot.h – Low-level implementation of nuclear potential on a grid

Functions

void compute_grid_nucpot(double *coordinates, double *charges, long natom, double *points, double *output, long npoint)

Compute the electrostatic potential due to the nuclei on a grid.

Parameters

• coordinates -

  The pointer to an array with atomic coordinates. This array contains 3*natom elements of an (atom,3) array in row-major ordering.

• charges -

  The pointer to an array with atomic core charges. This array contains natom elements.

• natom -

  The number of atoms.

• points -

  The pointer to the array with coordinates of the grid points. This array contains 3*npoint elements of an (npoint,3) array in row-major ordering.

• output -

  The pointer to the output array. This array constins npoint elements.

• npoint -

  The number of grid points.