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