mirror of https://gitlab.com/scemama/QCaml.git
106 lines
3.1 KiB
OCaml
106 lines
3.1 KiB
OCaml
open Util
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open Constants
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open Coordinate
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type t = {
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expo : float array; (** Array of exponents {% $\alpha_i$ %} *)
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coef : float array; (** Array of contraction coefficients {% $d_i$ %} *)
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center : Coordinate.t; (** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %} *)
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totAngMom : AngularMomentum.t; (** Total angular momentum : {% $l = n_x + n_y + n_z$ %} *)
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norm_coef : float array; (** Normalization coefficients of primitive functions {% $1/\mathcal{N}_i$ %} *)
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norm_coef_scale : float array; (** Scaling factors {% $f_i$ %}, given in the same order as [AngularMomentum.zkey_array totAngMom]. *)
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index : int; (** Index in the basis set, represented as an array of contracted shells. *)
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prim : PrimitiveShell.t array;
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}
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module Am = AngularMomentum
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module Co = Coordinate
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module Ps = PrimitiveShell
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let make ?(index=0) lc =
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assert (Array.length lc > 0);
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let coef = Array.map fst lc
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and prim = Array.map snd lc
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in
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let center = Ps.center prim.(0) in
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let rec unique_center = function
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| 0 -> true
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| i -> if Ps.center prim.(i) = center then unique_center (i-1) else false
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in
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if not (unique_center (Array.length prim - 1)) then
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invalid_arg "ContractedShell.make Coordinate.t differ";
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let totAngMom = Ps.totAngMom prim.(0) in
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let rec unique_angmom = function
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| 0 -> true
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| i -> if Ps.totAngMom prim.(i) = totAngMom then unique_angmom (i-1) else false
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in
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if not (unique_angmom (Array.length prim - 1)) then
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invalid_arg "ContractedShell.make: AngularMomentum.t differ";
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let expo = Array.map Ps.expo prim in
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let norm_coef =
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Array.map Ps.norm_coef prim
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in
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let norm_coef_scale = Ps.norm_coef_scale prim.(0)
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in
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{ index ; expo ; coef ; center ; totAngMom ; norm_coef ;
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norm_coef_scale ; prim }
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let with_index a i =
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{ a with index = i }
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let expo x = x.expo
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let coef x = x.coef
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let center x = x.center
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let totAngMom x = x.totAngMom
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let size x = Array.length x.coef
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let norm_coef x = x.norm_coef
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let norm_coef_scale x = x.norm_coef_scale
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let index x = x.index
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let size_of_shell x = Array.length x.norm_coef_scale
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let prim x = x.prim
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(** {2 Printers} *)
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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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fprintf ppf "@[<2>center =@ %a ;@]@ " Co.pp_angstrom x.center;
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fprintf ppf "@[<2>totAngMom =@ %a ;@]@ " Am.pp_string x.totAngMom;
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fprintf ppf "@[<2>norm_coef =@ %a ;@]@ " pp_float_array_size x.norm_coef;
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fprintf ppf "@[<2>norm_coef_scale =@ %a ;@]@ " pp_float_array_size x.norm_coef_scale;
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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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