open Util open Constants type t = { expo : float array array; coef : float array array; center : Coordinate.t; ang_mom : AngularMomentum.t; norm_coef : float array array; norm_coef_scale : float array; index : int; contr : ContractedShell.t array; } module Am = AngularMomentum module Co = Coordinate module Cs = ContractedShell let make ?(index=0) contr = assert (Array.length contr > 0); let coef = Array.map Cs.coefficients contr and expo = Array.map Cs.exponents contr in let center = Cs.center contr.(0) in let rec unique_center = function | 0 -> true | i -> if Cs.center contr.(i) = center then unique_center (i-1) else false in if not (unique_center (Array.length contr - 1)) then invalid_arg "ContractedAtomicShell.make Coordinate.t differ"; let ang_mom = Cs.ang_mom contr.(0) in let rec unique_angmom = function | 0 -> true | i -> if Cs.ang_mom contr.(i) = ang_mom then unique_angmom (i-1) else false in if not (unique_angmom (Array.length contr - 1)) then invalid_arg "ContractedShell.make: AngularMomentum.t differ"; let norm_coef = Array.map Cs.normalizations contr in let norm_coef_scale = Cs.norm_scales contr.(0) in { index ; expo ; coef ; center ; ang_mom ; norm_coef ; norm_coef_scale ; contr } let with_index a i = { a with index = i } let exponents x = x.expo let coefficients x = x.coef let center x = x.center let ang_mom x = x.ang_mom let size x = Array.length x.contr let normalizations x = x.norm_coef let norm_scales x = x.norm_coef_scale let index x = x.index let size_of_shell x = Array.length x.norm_coef_scale let contracted_shells x = x.contr (** {2 Printers} *) open Format let pp_debug ppf x = fprintf ppf "@[<2>{@ "; fprintf ppf "@[<2>expo =@ %a ;@]@ " pp_float_2darray_size x.expo; fprintf ppf "@[<2>coef =@ %a ;@]@ " pp_float_2darray_size x.coef; fprintf ppf "@[<2>center =@ %a ;@]@ " Co.pp_angstrom x.center; fprintf ppf "@[<2>ang_mom =@ %a ;@]@ " Am.pp_string x.ang_mom; fprintf ppf "@[<2>norm_coef =@ %a ;@]@ " pp_float_2darray_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 "}@,@]" let pp ppf s = fprintf ppf "@[%3d-%-3d@]" (s.index+1) (s.index+ (size_of_shell s)*(size s)); fprintf ppf "@[%a@ %a@] @[" Am.pp_string s.ang_mom Co.pp s.center; Array.iter2 (fun e_arr c_arr -> fprintf ppf "@["; Array.iter2 (fun e c -> fprintf ppf "@[%16.8e %16.8e@]@;" e c) e_arr c_arr; fprintf ppf "@;@]") s.expo s.coef; fprintf ppf "@]"