Atom

Represents an atom with atomic number and Cartesian coordinates.

Constructors

Atom(q, x, y, z)
Atom(q, [x, y, z])
Atom(q, np.array([x, y, z]))

Parameters

q (int) — atomic number (nuclear charge).
x, y, z (float) — Cartesian coordinates in Bohr.

Example

carbon = gxc.Atom(6, 0.0, 0.0, 0.0)
hydrogen = gxc.Atom(1, [2.0, 0.0, 0.0])
oxygen = gxc.Atom(8, np.array([0.0, 0.0, 2.5]))