QCaml/SCF/HartreeFock.ml

open Util

let make ?guess simulation =
  if Electrons.multiplicity @@ Simulation.electrons simulation  = 1 then
    RHF.make ?guess simulation
  else
    invalid_arg "UHF or ROHF not implemented"


let to_string = HartreeFock_type.to_string
Added HartreeFock 2018-02-23 18:44:31 +01:00			`open Util`

			`let make ?guess simulation =`
Determinant space OK 2019-02-20 19:43:16 +01:00			`if Electrons.multiplicity @@ Simulation.electrons simulation = 1 then`
Added HartreeFock 2018-02-23 18:44:31 +01:00			`RHF.make ?guess simulation`
			`else`
			`invalid_arg "UHF or ROHF not implemented"`

Pretty print RHF 2018-05-30 18:07:05 +02:00
			`let to_string = HartreeFock_type.to_string`