QCaml/SCF/HartreeFock.ml

mirror of https://gitlab.com/scemama/QCaml.git synced 2025-01-03 10:05:40 +01:00
open Util
open Simulation

let make ?guess simulation =
  if simulation.electrons.Electrons.multiplicity = 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`
			`open Simulation`

			`let make ?guess simulation =`
			`if simulation.electrons.Electrons.multiplicity = 1 then`
			`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`