mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-07-04 18:35:50 +02:00
132 lines
3.4 KiB
Org Mode
132 lines
3.4 KiB
Org Mode
#+begin_src elisp tangle: no :results none :exports none
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(setq pwd (file-name-directory buffer-file-name))
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(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
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(setq lib (concat pwd "lib/"))
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(setq testdir (concat pwd "test/"))
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(setq mli (concat lib name ".mli"))
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(setq ml (concat lib name ".ml"))
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(setq test-ml (concat testdir name ".ml"))
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(org-babel-tangle)
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#+end_src
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* Simulation
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:PROPERTIES:
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:header-args: :noweb yes :comments both
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:END:
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Contains the state of the simulation.
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#+NAME: open
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#+begin_src ocaml :tangle (eval mli)
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open Common
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open Particles
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open Operators
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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<<open>>
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#+end_src
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** Type
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#+NAME: types
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#+begin_src ocaml :tangle (eval mli)
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type t
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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type t = {
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charge : Charge.t;
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electrons : Electrons.t;
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nuclei : Nuclei.t;
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ao_basis : Ao.Basis.t;
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operators : Operator.t list;
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}
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#+end_src
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** Access
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#+begin_src ocaml :tangle (eval mli)
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val nuclei : t -> Nuclei.t
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val charge : t -> Charge.t
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val electrons : t -> Electrons.t
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val ao_basis : t -> Ao.Basis.t
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val nuclear_repulsion : t -> float
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val operators : t -> Operator.t list
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#+end_src
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| ~nuclei~ | Nuclear coordinates used in the smiulation |
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| ~charge~ | Total charge (electrons + nuclei) |
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| ~electrons~ | Electrons used in the simulation |
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| ~ao_basis~ | Atomic basis set |
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| ~nuclear_repulsion~ | Nuclear repulsion energy |
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| ~operators~ | List of extra operators (range-separation, f12, etc) |
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#+begin_src ocaml :tangle (eval ml) :exports none
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let nuclei t = t.nuclei
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let charge t = t.charge
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let electrons t = t.electrons
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let ao_basis t = t.ao_basis
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let nuclear_repulsion t = Nuclei.repulsion @@ nuclei t
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let operators t = t.operators
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#+end_src
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** Creation
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#+begin_src ocaml :tangle (eval mli)
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val make : ?multiplicity:int -> ?charge:int ->
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?operators:Operator.t list-> nuclei:Nuclei.t ->
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Ao.Basis.t -> t
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#+end_src
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Defaults:
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- multiplicity : ~1~
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- charge : ~0~
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- operators : ~[]~
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#+begin_src ocaml :tangle (eval ml) :exports none
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let make
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?(multiplicity=1)
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?(charge=0)
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?(operators=[])
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~nuclei
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ao_basis
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=
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(* Tune Garbage Collector *)
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let gc = Gc.get () in
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Gc.set { gc with space_overhead = 1000 };
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let electrons =
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Electrons.of_atoms ~multiplicity ~charge nuclei
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in
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let charge =
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Charge.(Nuclei.charge nuclei + Electrons.charge electrons)
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in
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{ charge ; nuclei ; electrons ; ao_basis ; operators}
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#+end_src
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** Printers
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#+begin_src ocaml :tangle (eval mli)
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val pp : Format.formatter -> t -> unit
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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let pp ppf t =
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let formula = Nuclei.formula t.nuclei in
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let n_aos = Ao.Basis.size t.ao_basis in
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let n_ops = List.length t.operators in
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Format.fprintf ppf "@[@[%s@], @[%a@], @[%d AOs@], @[%d operators@]@]"
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formula Electrons.pp t.electrons n_aos n_ops
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#+end_src
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#+RESULTS:
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: Line 2, characters 16-30:
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: 2 | let formula = Nuclei.formula t.nuclei in
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: ^^^^^^^^^^^^^^
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: Error: Unbound module Nuclei
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