mirror of https://gitlab.com/scemama/QCaml.git
Added frozen_core
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parent
92c23f042f
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#+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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* Frozen core
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:PROPERTIES:
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:header-args: :noweb yes :comments both
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:END:
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Defines how the core electrons are frozen, for each atom.
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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 kind =
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| All_electron
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| Small
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| Large
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#+end_src
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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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<<types>>
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type t = int array
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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 : kind -> Particles.Nuclei.t -> t
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val of_int_list : int list -> t
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val of_int_array : int array -> t
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#+end_src
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| ~make~ | Creates a ~Frozen_core.t~ with the same kind for all atoms |
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| ~of_int_array~ | Creates a ~Frozen_core.t~ giving the number of frozen electrons per atom |
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| ~of_int_list~ | Creates a ~Frozen_core.t~ giving the number of frozen electrons per atom |
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#+begin_example
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let f = Frozen_core.(make Small nuclei) ;;
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val f : Frozen_core.t = [|0; 2; 2; 0|]
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let f = Frozen_core.(of_int_list [0; 2; 2; 0])
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val f : Frozen_core.t = [|0; 2; 2; 0|]
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#+end_example
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#+begin_src ocaml :tangle (eval ml) :exports none
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let make_ae nuclei =
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Array.map (fun _ -> 0) nuclei
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let make_small nuclei =
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Array.map (fun (e,_) -> Particles.Element.small_core e) nuclei
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let make_large nuclei =
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Array.map (fun (e,_) -> Particles.Element.large_core e) nuclei
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let make = function
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| All_electron -> make_ae
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| Small -> make_small
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| Large -> make_large
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external of_int_array : int array -> t = "%identity"
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let of_int_list = Array.of_list
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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 num_elec : t -> int
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val num_mos : t -> int
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#+end_src
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| ~num_elec~ | Number of frozen electrons |
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| ~num_mos~ | Number of frozen molecular orbitals |
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#+begin_example
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Frozen_core.num_elec f ;;
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- : int = 4
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Frozen_core.num_mos f ;;
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- : int = 2
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#+end_example
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#+begin_src ocaml :tangle (eval ml) :exports none
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let num_elec t =
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Array.fold_left ( + ) 0 t
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let num_mos t =
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(num_elec t) / 2
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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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Format.fprintf ppf "@[[|";
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Array.iter (fun x -> Format.fprintf ppf "@,@[%d@]" x) t;
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Format.fprintf ppf "|]@]";
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#+end_src
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@ -0,0 +1,72 @@
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(* [[file:../frozen_core.org::*Type][Type:3]] *)
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type kind =
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| All_electron
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| Small
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| Large
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type t = int array
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(* Type:3 ends here *)
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(* | ~make~ | Creates a ~Frozen_core.t~ with the same kind for all atoms |
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* | ~of_int_array~ | Creates a ~Frozen_core.t~ giving the number of frozen electrons per atom |
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* | ~of_int_list~ | Creates a ~Frozen_core.t~ giving the number of frozen electrons per atom |
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*
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* #+begin_example
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* let f = Frozen_core.(make Small nuclei) ;;
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* val f : Frozen_core.t = [|0; 2; 2; 0|]
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*
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* let f = Frozen_core.(of_int_list [0; 2; 2; 0])
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* val f : Frozen_core.t = [|0; 2; 2; 0|]
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* #+end_example *)
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(* [[file:../frozen_core.org::*Creation][Creation:2]] *)
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let make_ae nuclei =
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Array.map (fun _ -> 0) nuclei
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let make_small nuclei =
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Array.map (fun (e,_) -> Particles.Element.small_core e) nuclei
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let make_large nuclei =
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Array.map (fun (e,_) -> Particles.Element.large_core e) nuclei
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let make = function
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| All_electron -> make_ae
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| Small -> make_small
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| Large -> make_large
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external of_int_array : int array -> t = "%identity"
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let of_int_list = Array.of_list
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(* Creation:2 ends here *)
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(* | ~num_elec~ | Number of frozen electrons |
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* | ~num_mos~ | Number of frozen molecular orbitals |
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*
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* #+begin_example
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* Frozen_core.num_elec f ;;
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* - : int = 4
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*
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* Frozen_core.num_mos f ;;
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* - : int = 2
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* #+end_example *)
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(* [[file:../frozen_core.org::*Access][Access:2]] *)
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let num_elec t =
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Array.fold_left ( + ) 0 t
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let num_mos t =
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(num_elec t) / 2
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(* Access:2 ends here *)
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(* [[file:../frozen_core.org::*Printers][Printers:2]] *)
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let pp ppf t =
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Format.fprintf ppf "@[[|";
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Array.iter (fun x -> Format.fprintf ppf "@,@[%d@]" x) t;
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Format.fprintf ppf "|]@]";
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(* Printers:2 ends here *)
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@ -0,0 +1,39 @@
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(* Type
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*
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* #+NAME: types *)
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(* [[file:../frozen_core.org::types][types]] *)
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type kind =
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| All_electron
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| Small
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| Large
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(* types ends here *)
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(* [[file:../frozen_core.org::*Type][Type:2]] *)
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type t
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(* Type:2 ends here *)
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(* Creation *)
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(* [[file:../frozen_core.org::*Creation][Creation:1]] *)
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val make : kind -> Particles.Nuclei.t -> t
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val of_int_list : int list -> t
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val of_int_array : int array -> t
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(* Creation:1 ends here *)
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(* Access *)
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(* [[file:../frozen_core.org::*Access][Access:1]] *)
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val num_elec : t -> int
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val num_mos : t -> int
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(* Access:1 ends here *)
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(* Printers *)
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(* [[file:../frozen_core.org::*Printers][Printers:1]] *)
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val pp : Format.formatter -> t -> unit
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(* Printers:1 ends here *)
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@ -18,18 +18,31 @@
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All printers are fetched automatically using the following script:
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#+NAME: printers
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#+NAME: raw_printers
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#+begin_src sh :results output raw
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grep "val pp " ../*/*.org \
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| grep -v docs \
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| cut -d ":" -f 1 \
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| sed 's|^../||' \
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| sed 's|.org|.pp" ;|' \
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| sed 's|.org||' \
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| sed 's|/| |' \
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| sed 's/[^ ]*/\u&/g' \
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| sed 's| |.|' \
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| sed 's|^|"|' \
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| grep -v Top.Install_printers.pp
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| grep -v Top.Install_printers
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#+end_src
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#+NAME: printers
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#+begin_src python :results output raw :var p=raw_printers
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result = []
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for l in p.split():
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dir, module = l.split('.')
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if dir == module:
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e = f'"{module}.pp" ;'
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else:
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e = f'"{dir}.{module}.pp" ;'
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result.append(e)
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result = '\n'.join(result)
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print(result)
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#+end_src
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(* [[file:../install_printers.org::*Intall printers][Intall printers:2]] *)
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(* [[file:../install_printers.org::*Intall printers][Intall printers:3]] *)
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let printers =
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[
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"Common.Angular_momentum.pp" ;
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"Common.Range.pp" ;
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"Common.Spin.pp" ;
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"Common.Zkey.pp" ;
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"Mo.Frozen_core.pp" ;
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"Particles.Electrons.pp" ;
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"Particles.Element.pp" ;
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"Particles.Nuclei.pp" ;
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"Particles.Zmatrix.pp" ;
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"Simulation.Simulation.pp" ;
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"Perturbation.Mp2.pp" ;
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"Simulation.pp" ;
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]
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@ -32,4 +34,4 @@ let rec install_printers = function
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let () =
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if not (install_printers printers) then
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Format.eprintf "Problem installing QCaml-printers@."
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(* Intall printers:2 ends here *)
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(* Intall printers:3 ends here *)
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