Density Functional Theory (DFT) Solver

class dft_solver.DFT(system, options=None, pprint=True)

Density Functional Theory solver

compute(pprint=True)

Computes APMO-DFT or DFT 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 DFT using GTO’s

compute_hybrid(pprint=True)

Hybrid DFT

compute_numeric(pprint=True)

Numerical DFT

get(key, default=None)

Returns the option key of the SCF object

property pce

The point charges energy