open Util open Constants open Coordinate type t = { expo : float array; (** Array of exponents {% $\alpha_i$ %} *) coef : float array; (** Array of contraction coefficients {% $d_i$ %} *) center : Coordinate.t; (** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %} *) totAngMom : AngularMomentum.t; (** Total angular momentum : {% $l = n_x + n_y + n_z$ %} *) norm_coef : float array; (** Normalization coefficients of primitive functions {% $1/\mathcal{N}_i$ %} *) norm_coef_scale : float array; (** Scaling factors {% $f_i$ %}, given in the same order as [AngularMomentum.zkey_array totAngMom]. *) index : int; (** Index in the basis set, represented as an array of contracted shells. *) prim : PrimitiveShell.t array; } module Am = AngularMomentum module Co = Coordinate module Ps = PrimitiveShell let make ?(index=0) lc = assert (Array.length lc > 0); let coef = Array.map fst lc and prim = Array.map snd lc in let center = Ps.center prim.(0) in let rec unique_center = function | 0 -> true | i -> if Ps.center prim.(i) = center then unique_center (i-1) else false in if not (unique_center (Array.length prim - 1)) then invalid_arg "ContractedShell.make Coordinate.t differ"; let totAngMom = Ps.totAngMom prim.(0) in let rec unique_angmom = function | 0 -> true | i -> if Ps.totAngMom prim.(i) = totAngMom then unique_angmom (i-1) else false in if not (unique_angmom (Array.length prim - 1)) then invalid_arg "ContractedShell.make: AngularMomentum.t differ"; let expo = Array.map Ps.expo prim in let norm_coef = Array.map Ps.norm_coef prim in let norm_coef_scale = Ps.norm_coef_scale prim.(0) in { index ; expo ; coef ; center ; totAngMom ; norm_coef ; norm_coef_scale ; prim } let with_index a i = { a with index = i } let to_string s = let coord = s.center in let open Printf in (match s.totAngMom with | Am.S -> sprintf "%3d " (s.index+1) | _ -> sprintf "%3d-%-3d" (s.index+1) (s.index+(Array.length s.norm_coef_scale)) ) ^ ( sprintf "%1s %8.3f %8.3f %8.3f " (Am.to_string s.totAngMom) (get X coord) (get Y coord) (get Z coord) ) ^ (Array.map2 (fun e c -> sprintf "%16.8e %16.8e" e c) s.expo s.coef |> Array.to_list |> String.concat (sprintf "\n%36s" " ") ) let expo x = x.expo let coef x = x.coef let center x = x.center let totAngMom x = x.totAngMom let size x = Array.length x.coef let norm_coef x = x.norm_coef let norm_coef_scale x = x.norm_coef_scale let index x = x.index let size_of_shell x = Array.length x.norm_coef_scale let prim x = x.prim (** {2 Printers} *) let pp ppf x = let open Format in fprintf ppf "@[<2>{@ "; fprintf ppf "@[<2>expo =@ %a ;@]@ " pp_float_array_size x.expo; fprintf ppf "@[<2>coef =@ %a ;@]@ " pp_float_array_size x.coef; fprintf ppf "@[<2>center =@ %a ;@]@ " Co.pp_angstrom x.center; fprintf ppf "@[<2>totAngMom =@ %a ;@]@ " Am.pp_string x.totAngMom; fprintf ppf "@[<2>norm_coef =@ %a ;@]@ " pp_float_array_size x.norm_coef; fprintf ppf "@[<2>norm_coef_scale =@ %a ;@]@ " pp_float_array_size x.norm_coef_scale; fprintf ppf "@[<2>index =@ %d ;@]@ " x.index; fprintf ppf "}@,@]"