LCPQ/QCaml
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Minor changes

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This commit is contained in:
Anthony Scemama 2018-02-23 03:25:25 +01:00
parent 32c7c4e6c4
commit d56f1c0ff2
2 changed files with 9 additions and 11 deletions
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5
Basis/TwoElectronRR.ml
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@ -148,7 +148,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
in Zmap.add map_2d key result; in Zmap.add map_2d key result;
result result
(* (*
and trr angMom_a angMom_c = and trr angMom_a angMom_c =
match (angMom_a.tot, angMom_c.tot) with match (angMom_a.tot, angMom_c.tot) with
@ -205,11 +205,10 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
Zmap.add map_2d key [|result|]; Zmap.add map_2d key [|result|];
result result
*) *)
in in
let vrr a c = let vrr a c =
(vrr a c).(0) (vrr a c).(0)
(* (*

15
Basis/TwoElectronRRVectorized.ml
View File

@ -344,7 +344,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
and trr_v angMom_a angMom_c = and trr_v angMom_a angMom_c =
match (angMom_a.tot, angMom_c.tot) with match (angMom_a.tot, angMom_c.tot) with
| (i,0) -> Some (vrr0_v 0 angMom_a) | (i,0) -> Some (vrr0_v angMom_a).(0)
| (_,_) -> | (_,_) ->
let key = Zkey.of_powers_six angMom_a angMom_c in let key = Zkey.of_powers_six angMom_a angMom_c in
@ -472,19 +472,18 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
in in
let vrr_v a b = let vrr_v a c =
let v = let v =
(* (*
if Array.length zero_m_array < 10 then if c.tot <> 0 then
*) vrr_v 0 a c
vrr_v 0 a b else trr_v a c
(*
else trr_v a b
*) *)
vrr_v 0 a c
in in
match v with match v with
| None -> 0.
| Some matrix -> sum matrix | Some matrix -> sum matrix
| None -> 0.
in in