grid.hirshfeld module

Hirshfeld Weights Module.

class HirshfeldWeights[source]

Bases: object

Hirshfeld weights functions holder class.

__init__()[source]

Initialize class.

static generate_proatom(points, coord, num)[source]

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

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

Return type

np.ndarray(N,)