Hartree-Fock (HF) Solver

class hf_solver.HF(system, options=None, pprint=True)

Hartree-Fock solver

compute(pprint=True)

Computes APMO-HF or HF depending on the number of quantum species

Parameters

pprint (bool) – Whether to print or not the progress of the calculation.

compute_analytic(pprint=True)

Conventional HF using GTO’s

compute_hybrid(pprint=True)

Hybrid HF

compute_numeric(pprint=True)

Numerical HF

get(key, default=None)

Returns the option key of the SCF object

property pce

The point charges energy