deeperwin.orbitals.eval_gaussian_orbital

deeperwin.orbitals.eval_gaussian_orbital(el_ion_diff, el_ion_dist, ind_nuc, alpha, weights, angular_momenta)

Evaluate a single orbital on multiple points in space r.

Each orbital is evaluated at N points in 3D space. Each orbital consist of k gaussians centered around a nucleus at position R.

Parameters

• el_ion_diff – Position where orbital is evaluated, relative to nucleus, shape [3]

• el_ion_dist – norm of difference, i.e. distance between electron position and the nucleus; shape []

• alpha – Gaussian decay coefficients [k]

• weights – Linear expansion coeffs of orbitals [k]

• angular_momenta – Integers describing the power of each cartesian coordinate, shape [3]

Returns

Array of shape [N]