QCaml/simulation/lib/simulation.ml

open Qcaml_common
open Qcaml_particles
open Qcaml_ao_basis
open Qcaml_operators
    
type t = {
  charge            : Charge.t;
  electrons         : Electrons.t;
  nuclei            : Nuclei.t;
  ao_basis          : Ao_basis.t;
  operators         : Operator.t list;
}

let nuclei            t = t.nuclei
let charge            t = t.charge
let electrons         t = t.electrons
let ao_basis          t = t.ao_basis
let nuclear_repulsion t = Nuclei.repulsion @@ nuclei t
let operators         t = t.operators

let make ?(multiplicity=1)
      ?(charge=0)
      ?(operators=[])
      ~nuclei
      ao_basis
  =

  (* Tune Garbage Collector *)
  let gc = Gc.get () in
  Gc.set { gc with space_overhead = 1000  };

  let electrons =
    Electrons.of_atoms ~multiplicity ~charge nuclei
  in

  let charge = 
    Charge.(Nuclei.charge nuclei + Electrons.charge electrons)
  in

  {
    charge ; nuclei ; electrons ; ao_basis ; 
    operators
  }