QCaml/simulation/lib/simulation.ml

(** Simulation *)

open Common
open Particles
open Operators


(** Type *)

type t = {
  charge            : Charge.t;
  electrons         : Electrons.t;
  nuclei            : Nuclei.t;
  ao_basis          : Ao.Basis.t;
  operators         : Operator.t list;
}


(** Access *)

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


(** Creation *)

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}


(** Printers *)

let pp ppf t =
  let formula = Nuclei.formula t.nuclei in
  let n_aos = Ao.Basis.size t.ao_basis in
  let n_ops = List.length t.operators in
  Format.fprintf ppf "@[@[%s@], @[%a@], @[%d AOs@], @[%d operators@]@]"
    formula  Electrons.pp t.electrons n_aos n_ops