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QCaml/gaussian/lib/atomic_shell.ml

83 lines
2.3 KiB
OCaml

(** Types and modules *)
open 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
(** Access *)
let ang_mom t = t.ang_mom
let center t = t.center
let coefficients t = t.coef
let contracted_shells t = t.contr
let exponents t = t.expo
let index t = t.index
let normalizations t = t.norm_coef
let norm_scales t = t.norm_coef_scale
let size_of_shell t = Array.length t.norm_coef_scale
let size t = Array.length t.contr
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 }
(** Printers *)
let pp ppf s =
let open Format in
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 "@]"