mirror of https://gitlab.com/scemama/QCaml.git
Added simulation
This commit is contained in:
parent
f45423a9ba
commit
92c23f042f
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@ -65,6 +65,7 @@ val ( + ) : t -> t -> t
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val ( - ) : t -> t -> t
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val ( * ) : t -> float -> t
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val ( / ) : t -> float -> t
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val is_null : t -> bool
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#+end_src
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#+begin_src ocaml :tangle (eval ml) :exports none
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@ -77,6 +78,8 @@ let ( + ) = gen_op ( +. )
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let ( - ) = gen_op ( -. )
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let ( * ) = gen_op ( *. )
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let ( / ) = gen_op ( /. )
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let is_null t = t == 0.
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#+end_src
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** Printers
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@ -87,6 +90,6 @@ val pp : Format.formatter -> t -> unit
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#+begin_src ocaml :tangle (eval ml) :exports none
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let pp ppf x =
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Format.fprintf ppf "@[+%s@]" (to_string x)
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Format.fprintf ppf "@[%s@]" (to_string x)
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#+end_src
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@ -3,11 +3,11 @@
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(* This type should be used for all charges in the program (electrons, nuclei,...). *)
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(* [[file:~/QCaml/common/charge.org::*Type][Type:2]] *)
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(* [[file:../charge.org::*Type][Type:2]] *)
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type t = float
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(* Type:2 ends here *)
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(* [[file:~/QCaml/common/charge.org::*Conversions][Conversions:2]] *)
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(* [[file:../charge.org::*Conversions][Conversions:2]] *)
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external of_float : float -> t = "%identity"
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external to_float : t -> float = "%identity"
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@ -25,7 +25,7 @@ let to_string x =
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"0.0"
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(* Conversions:2 ends here *)
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(* [[file:~/QCaml/common/charge.org::*Simple%20operations][Simple operations:2]] *)
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(* [[file:../charge.org::*Simple operations][Simple operations:2]] *)
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let gen_op op =
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fun a b ->
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op (to_float a) (to_float b)
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@ -35,9 +35,11 @@ let ( + ) = gen_op ( +. )
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let ( - ) = gen_op ( -. )
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let ( * ) = gen_op ( *. )
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let ( / ) = gen_op ( /. )
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let is_null t = t == 0.
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(* Simple operations:2 ends here *)
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(* [[file:~/QCaml/common/charge.org::*Printers][Printers:2]] *)
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(* [[file:../charge.org::*Printers][Printers:2]] *)
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let pp ppf x =
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Format.fprintf ppf "@[+%s@]" (to_string x)
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Format.fprintf ppf "@[%s@]" (to_string x)
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(* Printers:2 ends here *)
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@ -1,14 +1,14 @@
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(* Type *)
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(* [[file:~/QCaml/common/charge.org::*Type][Type:1]] *)
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(* [[file:../charge.org::*Type][Type:1]] *)
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type t
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(* Type:1 ends here *)
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(* Conversions *)
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(* [[file:~/QCaml/common/charge.org::*Conversions][Conversions:1]] *)
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(* [[file:../charge.org::*Conversions][Conversions:1]] *)
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val of_float : float -> t
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val to_float : t -> float
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@ -22,16 +22,17 @@ val to_string: t -> string
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(* Simple operations *)
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(* [[file:~/QCaml/common/charge.org::*Simple%20operations][Simple operations:1]] *)
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(* [[file:../charge.org::*Simple operations][Simple operations:1]] *)
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val ( + ) : t -> t -> t
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val ( - ) : t -> t -> t
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val ( * ) : t -> float -> t
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val ( / ) : t -> float -> t
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val ( / ) : t -> float -> t
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val is_null : t -> bool
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(* Simple operations:1 ends here *)
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(* Printers *)
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(* [[file:~/QCaml/common/charge.org::*Printers][Printers:1]] *)
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(* [[file:../charge.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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@ -119,13 +119,33 @@ let to_xyz_string t =
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(* | ~repulsion~ | Nuclear repulsion energy, in atomic units |
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(* | ~formula~ | Returns the chemical formula |
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* | ~repulsion~ | Nuclear repulsion energy, in atomic units |
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* | ~charge~ | Sum of the charges of the nuclei |
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* | ~small_core~ | Number of core electrons in the small core model |
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* | ~large_core~ | Number of core electrons in the large core model | *)
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(* [[file:../nuclei.org::*Query][Query:2]] *)
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let formula t =
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let dict = Hashtbl.create 67 in
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Array.iter (fun (e,_) ->
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let e = Element.to_string e in
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let value =
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try (Hashtbl.find dict e) + 1
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with Not_found -> 1
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in
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Hashtbl.replace dict e value
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) t;
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Hashtbl.to_seq_keys dict
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|> List.of_seq
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|> List.sort String.compare
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|> List.fold_left (fun accu key ->
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let x = Hashtbl.find dict key in
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accu ^ key ^ "_{" ^ (string_of_int x) ^ "}") ""
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let repulsion nuclei =
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let get_charge e =
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Element.to_charge e
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@ -24,10 +24,11 @@ val to_string : t -> string
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val of_filename : string -> t
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(* Conversion:1 ends here *)
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(* Query *)
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(* TODO Query *)
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(* [[file:../nuclei.org::*Query][Query:1]] *)
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val formula : t -> string
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val repulsion : t -> float
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val charge : t -> Charge.t
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val small_core : t -> int
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@ -24,7 +24,9 @@ type t = (Element.t * Coordinate.t) array
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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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open Common
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type t = (Element.t * Coordinate.t) array
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open Xyz_ast
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#+end_src
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@ -312,21 +314,42 @@ let to_xyz_string t =
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|> String.concat "\n"
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#+end_src
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** Query
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** TODO Query
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#+begin_src ocaml :tangle (eval mli)
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val formula : t -> string
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val repulsion : t -> float
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val charge : t -> Charge.t
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val small_core : t -> int
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val large_core : t -> int
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#+end_src
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| ~formula~ | Returns the chemical formula |
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| ~repulsion~ | Nuclear repulsion energy, in atomic units |
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| ~charge~ | Sum of the charges of the nuclei |
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| ~small_core~ | Number of core electrons in the small core model |
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| ~large_core~ | Number of core electrons in the large core model |
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#+begin_src ocaml :tangle (eval ml) :exports none
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let formula t =
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let dict = Hashtbl.create 67 in
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Array.iter (fun (e,_) ->
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let e = Element.to_string e in
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let value =
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try (Hashtbl.find dict e) + 1
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with Not_found -> 1
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in
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Hashtbl.replace dict e value
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) t;
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Hashtbl.to_seq_keys dict
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|> List.of_seq
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|> List.sort String.compare
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|> List.fold_left (fun accu key ->
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let x = Hashtbl.find dict key in
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accu ^ key ^ "_{" ^ (string_of_int x) ^ "}") ""
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let repulsion nuclei =
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let get_charge e =
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Element.to_charge e
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@ -10,14 +10,15 @@
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: Main QCaml entry point
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* Dune files :noexport:
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* File generation :noexport:
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Use [C-c C-c] on the code below to create the output for the dune files
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Use [C-c C-c] on the code below. This will create the dune files
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and the =qcaml.ml= file.
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#+header: :noweb yes
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#+header: :var name=(file-name-directory buffer-file-name)
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#+header: :var dune="lib/dune"
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#+header: :var mlfile="lib/qcaml.ml"
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#+header: :var dunetest="test/dune"
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#+header: :var dependencies=dependencies
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#+begin_src python :exports none :results output none
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@ -26,13 +27,15 @@ synopsis = """
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<<synopsis>>
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"""
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dependencies = '\n '.join(map(lambda x: x[0], dependencies))
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excluded_modules = [ "top" ]
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dependencies = '\n '.join([x[0] for x in dependencies if x[0].replace("qcaml.","") not in excluded_modules])
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with open(dune,'w') as f:
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f.write(f"""
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(library
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(name {name})
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(public_name qcaml.{name})
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(name qcaml)
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(public_name qcaml)
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(synopsis {synopsis} )
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(libraries
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{dependencies}
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@ -41,19 +44,29 @@ with open(dune,'w') as f:
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<<c-files>>
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)
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<<lex-yacc>>
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""".replace("qcaml.qcaml","qcaml"))
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""")
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with open(dunetest,'w') as f:
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f.write(f"""
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(library
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(name test_{name})
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(synopsis "Test for {name} library")
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(name test_qcaml)
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(synopsis "Test for qcaml library")
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(libraries
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alcotest
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qcaml.{name}
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qcaml
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)
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)
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""".replace("qcaml.qcaml","qcaml"))
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""")
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with open(mlfile,'w') as f:
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s = dependencies.split()
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s = [x.replace("qcaml.","") for x in s ]
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s = [x.capitalize() for x in s]
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s = [ f"module {x} = {x}\n" for x in s ]
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s = ''.join(s)
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f.write("(* Auto-generated by qcaml/README.org *)\n")
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f.write(s)
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#+end_src
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@ -63,7 +76,6 @@ grep "public_name" ../*/lib/dune | grep -v "qcaml)" | cut -d ' ' -f 3 | tr ')' '
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#+end_src
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#+RESULTS: dependencies
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| (libraries |
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| qcaml.ao |
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| qcaml.common |
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| qcaml.gaussian |
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@ -74,4 +86,4 @@ grep "public_name" ../*/lib/dune | grep -v "qcaml)" | cut -d ' ' -f 3 | tr ')' '
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| qcaml.particles |
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| qcaml.perturbation |
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| qcaml.simulation |
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| ) |
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| qcaml.top |
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@ -1,3 +1,4 @@
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(* Auto-generated by qcaml/README.org *)
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module Ao = Ao
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module Common = Common
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module Gaussian = Gaussian
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@ -1,7 +1,10 @@
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(* [[file:../simulation.org::*Simulation][Simulation:2]] *)
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open Common
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open Particles
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open Operators
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(* Simulation:2 ends here *)
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(* [[file:../simulation.org::*Type][Type:2]] *)
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type t = {
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charge : Charge.t;
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electrons : Electrons.t;
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@ -9,19 +12,42 @@ type 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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(* Type:2 ends here *)
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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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(* [[file:../simulation.org::*Access][Access:2]] *)
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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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(* Access:2 ends here *)
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let make ?(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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(* Defaults:
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* - multiplicity : ~1~
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* - charge : ~0~
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* - operators : ~[]~ *)
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(* [[file:../simulation.org::*Creation][Creation:2]] *)
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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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@ -36,10 +62,14 @@ let make ?(multiplicity=1)
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Charge.(Nuclei.charge nuclei + Electrons.charge electrons)
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in
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{
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charge ; nuclei ; electrons ; ao_basis ;
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operators
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}
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{ charge ; nuclei ; electrons ; ao_basis ; operators}
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(* Creation:2 ends here *)
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(* [[file:../simulation.org::*Printers][Printers:2]] *)
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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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(* Printers:2 ends here *)
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@ -1,32 +1,50 @@
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(* Contains the state of a simulation *)
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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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*
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* Contains the state of the simulation.
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*
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* #+NAME: open *)
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(* [[file:../simulation.org::open][open]] *)
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open Common
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open Particles
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open Operators
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(* open ends here *)
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(* Type
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*
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* #+NAME: types *)
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(* [[file:../simulation.org::types][types]] *)
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type t
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(* types ends here *)
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val nuclei : t -> Nuclei.t
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(** Nuclear coordinates used in the smiulation *)
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(* Access *)
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val charge : t -> Charge.t
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(** Total charge (electrons + nuclei) *)
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val electrons : t -> Electrons.t
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(** Electrons used in the simulation *)
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val ao_basis : t -> Ao.Basis.t
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(** Atomic basis set *)
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(* [[file:../simulation.org::*Access][Access:1]] *)
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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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(** Nuclear repulsion energy *)
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val operators : t -> Operator.t list
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(* Access:1 ends here *)
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val operators : t -> Operator.t list
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(** List of extra operators (range-separation, f12, etc) *)
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(* Creation *)
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(** {1 Creation} *)
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(* [[file:../simulation.org::*Creation][Creation:1]] *)
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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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(* Creation:1 ends here *)
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(* Printers *)
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(* [[file:../simulation.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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|
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@ -0,0 +1,131 @@
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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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* 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
|
||||
|
||||
** 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
|
||||
|
||||
|
|
@ -11,7 +11,9 @@ let printers =
|
|||
"Common.Zkey.pp" ;
|
||||
"Particles.Electrons.pp" ;
|
||||
"Particles.Element.pp" ;
|
||||
"Particles.Nuclei.pp" ;
|
||||
"Particles.Zmatrix.pp" ;
|
||||
"Simulation.Simulation.pp" ;
|
||||
|
||||
]
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue