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QCaml/Basis/AtomicShell.ml

103 lines
2.6 KiB
OCaml

open Util
open Constants
type t = {
expo : float array array;
coef : float array array;
norm_coef : float array array;
norm_coef_scale : float array;
contr : ContractedShell.t array;
index : int;
center : Coordinate.t;
ang_mom : AngularMomentum.t;
}
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 "@[<v>";
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 "@]"