QCaml/SCF/HartreeFock.ml

open Util

let make
    ?guess:(guess=`Huckel)
    ?max_scf:(max_scf=64)
    ?level_shift:(level_shift=0.1)
    ?threshold_SCF:(threshold_SCF=1.e-8)
    simulation =

  let f = 
    if Electrons.multiplicity @@ Simulation.electrons simulation  = 1 then
      RHF.make
    else
      ROHF.make
  in f ~guess ~max_scf ~level_shift ~threshold_SCF simulation


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

Sparse vectors 2019-02-27 21:28:56 +01:00			`let make`
			?guess:(guess=`Huckel)
			`?max_scf:(max_scf=64)`
			`?level_shift:(level_shift=0.1)`
			`?threshold_SCF:(threshold_SCF=1.e-8)`
			`simulation =`

			`let f =`
			`if Electrons.multiplicity @@ Simulation.electrons simulation = 1 then`
			`RHF.make`
			`else`
			`ROHF.make`
			`in f ~guess ~max_scf ~level_shift ~threshold_SCF simulation`
Added HartreeFock 2018-02-23 18:44:31 +01:00
Pretty print RHF 2018-05-30 18:07:05 +02:00
			`let to_string = HartreeFock_type.to_string`