mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-09 07:33:40 +01:00
104 lines
2.6 KiB
OCaml
104 lines
2.6 KiB
OCaml
open Qcaml_common
|
|
|
|
type t = {
|
|
expo : float array array;
|
|
coef : float array array;
|
|
norm_coef : float array array;
|
|
norm_coef_scale : float array;
|
|
contr : Contracted_shell.t array;
|
|
index : int;
|
|
center : Coordinate.t;
|
|
ang_mom : Angular_momentum.t;
|
|
}
|
|
|
|
module Am = Angular_momentum
|
|
module Co = Coordinate
|
|
module Cs = Contracted_shell
|
|
|
|
|
|
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 [@tailcall]) (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 [@tailcall]) (i-1) else false
|
|
in
|
|
if not (unique_angmom (Array.length contr - 1)) then
|
|
invalid_arg "Contracted_shell.make: Angular_momentum.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 "@]"
|
|
|
|
|
|
|