LCPQ/QCaml
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AngularMomentum has + and -

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This commit is contained in:
Anthony Scemama 2018-03-14 21:58:55 +01:00
parent e5da95100a
commit 99742b85ac
4 changed files with 15 additions and 3 deletions
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4
Basis/ContractedShellPair.ml
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@ -87,8 +87,8 @@ let create ?cutoff p_a p_b =
Cs.(center p_a = center p_b)
in
let totAngMomInt =
Am.to_int (Cs.totAngMom p_a) +
Am.to_int (Cs.totAngMom p_b)
Am.(Cs.totAngMom p_a + Cs.totAngMom p_b)
|> Am.to_int
in
Some {
Sp.i ; j ;

3
Basis/OneElectronRR.ml
View File

@ -101,7 +101,8 @@ let contracted_class_shell_pair ~zero_m shell_p geometry : float Zmap.t =
and shell_b = Csp.shell_b shell_p
in
let maxm =
Am.to_int (Cs.totAngMom shell_a) + Am.to_int (Cs.totAngMom shell_b)
Am.(Cs.totAngMom shell_a + Cs.totAngMom shell_b)
|> Am.to_int
in
(* Pre-computation of integral class indices *)

7
Utils/AngularMomentum.ml
View File

@ -144,3 +144,10 @@ let zkey_array a =
Hashtbl.add zkey_array_memo a result;
result
let ( + ) a b =
of_int ( (to_int a) + (to_int b) )
let ( - ) a b =
of_int ( (to_int a) - (to_int b) )

4
Utils/AngularMomentum.mli
View File

@ -85,3 +85,7 @@ val zkey_array : kind -> Zkey.t array
]}
*)
val ( + ) : t -> t -> t
val ( - ) : t -> t -> t