10
1
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-12-22 20:33:36 +01:00
QCaml/simulation/simulation.org
2021-01-01 11:52:08 +01:00

132 lines
3.4 KiB
Org Mode

#+begin_src elisp tangle: no :results none :exports none
(setq pwd (file-name-directory buffer-file-name))
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
(setq lib (concat pwd "lib/"))
(setq testdir (concat pwd "test/"))
(setq mli (concat lib name ".mli"))
(setq ml (concat lib name ".ml"))
(setq test-ml (concat testdir name ".ml"))
(org-babel-tangle)
#+end_src
* Simulation
:PROPERTIES:
:header-args: :noweb yes :comments both
:END:
Contains the state of the simulation.
#+NAME: open
#+begin_src ocaml :tangle (eval mli)
open Common
open Particles
open Operators
#+end_src
#+begin_src ocaml :tangle (eval ml) :exports none
<<open>>
#+end_src
** Type
#+NAME: types
#+begin_src ocaml :tangle (eval mli)
type t
#+end_src
#+begin_src ocaml :tangle (eval ml) :exports none
type t = {
charge : Charge.t;
electrons : Electrons.t;
nuclei : Nuclei.t;
ao_basis : Ao.Basis.t;
operators : Operator.t list;
}
#+end_src
** Access
#+begin_src ocaml :tangle (eval mli)
val nuclei : t -> Nuclei.t
val charge : t -> Charge.t
val electrons : t -> Electrons.t
val ao_basis : t -> Ao.Basis.t
val nuclear_repulsion : t -> float
val operators : t -> Operator.t list
#+end_src
| ~nuclei~ | Nuclear coordinates used in the smiulation |
| ~charge~ | Total charge (electrons + nuclei) |
| ~electrons~ | Electrons used in the simulation |
| ~ao_basis~ | Atomic basis set |
| ~nuclear_repulsion~ | Nuclear repulsion energy |
| ~operators~ | List of extra operators (range-separation, f12, etc) |
#+begin_src ocaml :tangle (eval ml) :exports none
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
#+end_src
** Creation
#+begin_src ocaml :tangle (eval mli)
val make : ?multiplicity:int -> ?charge:int ->
?operators:Operator.t list-> nuclei:Nuclei.t ->
Ao.Basis.t -> t
#+end_src
Defaults:
- multiplicity : ~1~
- charge : ~0~
- operators : ~[]~
#+begin_src ocaml :tangle (eval ml) :exports none
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}
#+end_src
** Printers
#+begin_src ocaml :tangle (eval mli)
val pp : Format.formatter -> t -> unit
#+end_src
#+begin_src ocaml :tangle (eval ml) :exports none
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
#+end_src
#+RESULTS:
: Line 2, characters 16-30:
: 2 | let formula = Nuclei.formula t.nuclei in
: ^^^^^^^^^^^^^^
: Error: Unbound module Nuclei