mirror of https://gitlab.com/scemama/QCaml.git
Documentation and printing
This commit is contained in:
parent
7cccb60549
commit
8aaf6da208
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@ -56,8 +56,8 @@ let to_string b =
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-----------------------------------------------------------------------
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"
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^
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( Array.map (fun i ->
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Cs.to_string i) b
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( Array.map (fun p -> Format.(fprintf str_formatter "%a" Cs.pp p;
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flush_str_formatter ())) b
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|> Array.to_list
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|> String.concat line
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)
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@ -14,9 +14,9 @@ val to_string : t -> string
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val of_nuclei_and_general_basis : Nuclei.t -> GeneralBasis.t -> t
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(** Takes an array of {!Nuclei.t}, and a {!GeneralBasis.t} (such as cc-pVDZ
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for instance) and creates the corresponding atomic basis set.
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All the {!Element.t}s of the array of {!Nuclei.t} are searched in
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All the {!Element.t}'s of the array of {!Nuclei.t} are searched in
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the {!GeneralBasis.t}, and the basis is built by creating
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{!ContractedShell.t}s centered on the nuclei with the exponents
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{!ContractedShell.t}'s centered on the nuclei with the exponents
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and contraction coefficients given by the {!GeneralBasis.t}.
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*)
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@ -56,20 +56,6 @@ let with_index a i =
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{ a with index = i }
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let to_string s =
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let coord = s.center in
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let open Printf in
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(match s.totAngMom with
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| Am.S -> sprintf "%3d " (s.index+1)
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| _ -> sprintf "%3d-%-3d" (s.index+1) (s.index+(Array.length s.norm_coef_scale))
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) ^
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( sprintf "%1s %8.3f %8.3f %8.3f " (Am.to_string s.totAngMom)
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(get X coord) (get Y coord) (get Z coord) ) ^
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(Array.map2 (fun e c -> sprintf "%16.8e %16.8e" e c) s.expo s.coef
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|> Array.to_list |> String.concat (sprintf "\n%36s" " ") )
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let expo x = x.expo
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let coef x = x.coef
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@ -93,8 +79,9 @@ let prim x = x.prim
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(** {2 Printers} *)
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let pp ppf x =
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let open Format in
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open Format
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let pp_debug ppf x =
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fprintf ppf "@[<2>{@ ";
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fprintf ppf "@[<2>expo =@ %a ;@]@ " pp_float_array_size x.expo;
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fprintf ppf "@[<2>coef =@ %a ;@]@ " pp_float_array_size x.coef;
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@ -105,3 +92,14 @@ let pp ppf x =
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fprintf ppf "@[<2>index =@ %d ;@]@ " x.index;
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fprintf ppf "}@,@]"
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let pp ppf s =
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(match s.totAngMom with
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| Am.S -> fprintf ppf "@[%3d@] " (s.index+1)
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| _ -> fprintf ppf "@[%3d-%-3d@]" (s.index+1) (s.index+(Array.length s.norm_coef_scale))
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);
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fprintf ppf "@[%a@ %a@]@[" Am.pp_string s.totAngMom Co.pp s.center;
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Array.iter2 (fun e c -> fprintf ppf "@[%16.8e %16.8e@]@;" e c) s.expo s.coef;
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fprintf ppf "@]"
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@ -28,9 +28,6 @@ where:
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type t
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val to_string : t -> string
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(** Pretty-printing of the contracted shell in a string. *)
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val make : ?index:int -> (float * PrimitiveShell.t) array -> t
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(** Creates a contracted shell from a list of coefficients and primitives. *)
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2
Makefile
2
Makefile
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@ -6,7 +6,7 @@ PKGS=
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OCAMLCFLAGS="-g -warn-error A"
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OCAMLOPTFLAGS="opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"
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#ODOC_LTXHTML_DIR=qpackage.docdir/ltx
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ODOCFLAGS=-docflags "-g ltxhtml.cma -sort"
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ODOCFLAGS=-docflags "-g ltxhtml.cma -sort -css-style $(PWD)/style.css -colorize-code"
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OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) $(ODOCFLAGS) -Is $(INCLUDE_DIRS) -ocamlopt $(OCAMLOPTFLAGS)
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MLLFILES=$(wildcard */*.mll) $(wildcard *.mll) Utils/math_functions.c
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MLYFILES=$(wildcard */*.mly) $(wildcard *.mly)
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@ -8,24 +8,31 @@ exception AngularMomentumError of string
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(** Raised when the {!AngularMomentum.t} element can't be created.
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*)
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val of_char : char -> t
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(** Returns an {!AngularMomentum.t} when a shell is given as a character (case
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insensitive).
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Example:
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[AngularMomentum.of_char 'p' -> AngularMomentum.P]
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{[
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AngularMomentum.of_char 'p' -> AngularMomentum.P
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]}
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*)
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val to_string : t -> string
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(**
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[AngularMomentum.(to_string D) -> "D"]
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{[
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AngularMomentum.(to_string D) -> "D"
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]}
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*)
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val to_char : t -> char
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(**
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[AngularMomentum.(to_char D) -> 'D']
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{[
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AngularMomentum.(to_char D) -> 'D'
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]}
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*)
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@ -35,7 +42,9 @@ val to_int : t -> int
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Example:
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[AngularMomentum.of_int 3 -> AngularMomentum.F]
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{[
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AngularMomentum.of_int 3 -> AngularMomentum.F
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]}
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*)
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val of_int : int -> t
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@ -44,7 +53,9 @@ val of_int : int -> t
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Example:
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[AngularMomentum.of_int 3 -> AngularMomentum.F]
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{[
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AngularMomentum.of_int 3 -> AngularMomentum.F
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]}
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*)
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type kind =
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@ -59,7 +70,9 @@ val n_functions : t -> int
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Example:
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[AngularMomentum.n_functions D -> 6]
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{[
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AngularMomentum.n_functions D -> 6
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]}
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*)
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@ -69,7 +82,7 @@ val zkey_array : kind -> Zkey.t array
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Example:
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{[
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{[
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AngularMomentum.( zkey_array Doublet (P,S) ) ->
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[| {Zkey.left = 0; right = 1125899906842624} ;
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{Zkey.left = 0; right = 1099511627776} ;
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@ -84,9 +97,9 @@ val zkey_array : kind -> Zkey.t array
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in
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Array.map (fun (a,b) -> {!Zkey.of_powers_six} a b)
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[| (x,s) ; (y,s) ; (z,s) |]
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]}
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]}
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*)
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*)
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val ( + ) : t -> t -> t
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val ( - ) : t -> t -> t
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@ -8,6 +8,5 @@ type t = private {
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val make : Point.t -> t
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(** Create from a {!Point.t}. *)
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@ -1,10 +1,11 @@
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type t = float
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let of_float x = x
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let of_int i = float_of_int i
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external of_float : float -> t = "%identity"
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external to_float : t -> float = "%identity"
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let of_int i = float_of_int i
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let of_string s = float_of_string s
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let to_float x = x
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let to_int x = int_of_float x
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let to_string x =
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if x >= 0. then
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@ -23,3 +24,9 @@ let ( * ) a b =
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let ( / ) a b =
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(to_float a) /. b |> of_float
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let pp ppf x =
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if x > 0. then
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Format.fprintf ppf "@[+%f@]" (to_float x)
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else
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Format.fprintf ppf "@[%f@]" (to_float x)
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@ -1,18 +1,25 @@
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(** This type should be used for all charges in the program (electrons, nuclei,...). *)
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type t = private float
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type t
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(** {2 Conversions} *)
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val of_float : float -> t
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val of_int : int -> t
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val of_string: string -> t
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val to_float : t -> float
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val of_float : float -> t
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val to_int : t -> int
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val of_int : int -> t
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val to_string: t -> string
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val of_string: string -> t
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(** {2 Operations} *)
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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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(** {2 Printers } *)
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val pp : Format.formatter -> t -> unit
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(** All constants used in the program.
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*)
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(** {2 Thresholds } *)
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val epsilon : float
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(** Value below which a float is considered null. Default is {% $\epsilon$ %} = 10{^-20}. *)
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@ -8,6 +9,8 @@ val epsilon : float
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val integrals_cutoff : float
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(** Cutoff value for integrals. Default is 10{^-15}. *)
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(** {2 Mathematical constants } *)
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val pi : float
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(** {% $\pi$ %} = 3.141_592_653_589_793_12 *)
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@ -23,8 +26,11 @@ val pi_inv : float
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val two_over_sq_pi : float
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(** {% $\frac{2}{\sqrt{\pi}}$ %} *)
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(** {2 Physical constants} *)
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val a0 : float
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(** Bohr radius : {% $a_0$ %} = 0.529_177_210_671_2 Angstrom *)
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val a0_inv : float
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(** {% $\frac{1}{a_0}$ %} *)
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@ -77,11 +77,16 @@ let get axis { Bohr.x ; y ; z } =
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| Z -> z
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open Format
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let pp ppf c =
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let open Bohr in
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fprintf ppf "@[@[%8.4f@] @[%8.4f@] @[%8.4f@]@]" c.x c.y c.z
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let pp_bohr ppf c =
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let open Bohr in
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Format.fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Bohr)@]" c.x c.y c.z
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fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Bohr)@]" c.x c.y c.z
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let pp_angstrom ppf c =
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let c = bohr_to_angstrom c in
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let open Angstrom in
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Format.fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Angs)@]" c.x c.y c.z
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fprintf ppf "@[(@[%10f@], @[%10f@], @[%10f@] Angs)@]" c.x c.y c.z
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@ -84,6 +84,8 @@ val norm : Bohr.t -> float
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(** {2 Printers} *)
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val pp: Format.formatter -> Bohr.t -> unit
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val pp_bohr: Format.formatter -> Bohr.t -> unit
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val pp_angstrom : Format.formatter -> Bohr.t -> unit
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@ -0,0 +1,86 @@
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img.ltxhtml { vertical-align : middle }
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.keyword { font-weight : bold ; color : Red }
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.keywordsign { color : #C04600 }
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.comment { color : Green }
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.constructor { color : Blue }
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.type { color : #5C6585 }
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.string { color : Maroon }
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.warning { color : Red ; font-weight : bold }
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.info { margin-left : 3em; margin-right: 3em }
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.param_info { margin-top: 4px; margin-left : 3em; margin-right : 3em }
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.code { color : #465F91 ; }
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.typetable { border-style : hidden }
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.paramstable { border-style : hidden ; padding: 5pt 5pt}
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tr { }
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td.typefieldcomment { font-size: smaller ;}
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div.sig_block {margin-left: 2em}
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*:target { background: yellow; }
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body {
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font: 10pt sans-serif;
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color: black;
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text-align: left;
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padding: 5px;
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margin: 1.375em 5%;
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min-width: 40ex;
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max-width: 100ex;
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background-color: White;
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}
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h1 {
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font-size : 1.5em;
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text-align: left;
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margin-top: 0.5em;
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padding-top: 0.8em;
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margin-bottom: 1.0em;
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padding-bottom: 0.0em;
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border-top-style:solid;
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border-width:1px;
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border-color:#AAA;
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}
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h2 {
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font-size : 1.3em;
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text-align: left;
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margin-top: 0.5em;
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padding-top: 0.8em;
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margin-bottom: 1.0em;
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padding-bottom: 0.0em;
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border-top-style:solid;
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border-width:1px;
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border-color:#AAA;
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}
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h3 {
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font-size : 1.2em;
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text-align: left;
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margin-top: 0.5em;
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padding-top: 0.8em;
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margin-bottom: 1.0em;
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padding-bottom: 0.0em;
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font-style: italic;
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font-weight: normal
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}
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a {color: #416DFF; text-decoration: none}
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a:hover {background-color: #ddd; text-decoration: underline}
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pre
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{
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font-family: monospace;
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}
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pre.verbatim, pre.codepre {
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padding: 1.0em;
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padding-right: 1.0em;
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background-color:#F8F8F8;
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}
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.indextable {
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border: 1px #ddd solid;
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border-collapse: collapse;
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font-size: 1.0em;
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}
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.indextable td, .indextable th {border: 1px #ddd solid; min-width: 80px}
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.indextable td.module {background-color: #eee ; padding-left: 2px; padding-right: 2px}
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.indextable td.module a {color: #4E6272; text-decoration: none; display: block; width: 100%}
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.indextable td.module a:hover {text-decoration: underline; background-color: transparent}
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.deprecated {color: #888; font-style: italic}
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.indextable tr td div.info { margin-left: 2px; margin-right: 2px }
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ul.indexlist { margin-left: 0; padding-left: 0;}
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ul.indexlist li { list-style-type: none ; margin-left: 0; padding-left: 0; }
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ul.info-attributes {list-style: none; margin: 0; padding: 0; }
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div.info > p:first-child { margin-top:0; }
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div.info-desc > p:first-child { margin-top:0; margin-bottom:0; }
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