grid.hirshfeld module

Hirshfeld Weights Module.

class grid.hirshfeld.HirshfeldWeights

Bases: object

Hirshfeld weights functions holder class.

static generate_proatom(points, coord, num)

Evaluate pro-atom densities on the given grid points.

Parameters

points: np.ndarray(N, 3)

Cartesian coordinates of \(N\) grid points.

coord: np.ndarray(3,)

Cartesian coordinates of the atom.

num: int

Atomic number of the atom.

Returns

np.ndarray(N,)

Pro-atom densities evaluated on \(N\) grid points.