LCPQ/QCaml
10
1
Fork 0
mirror of https://gitlab.com/scemama/QCaml.git synced 2024-06-29 08:24:43 +02:00
Code Releases Activity

Merge branch 'master' of lpqlx139:/home/scemama/NewQP

Browse Source
This commit is contained in:
Anthony Scemama 2018-02-01 17:44:19 +01:00
commit ffc2138419
2 changed files with 40 additions and 21 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

18
Basis/TwoElectronRR.ml
View File

@ -191,6 +191,17 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
v1.(0) +. f2 *. v2.(0)
| _ ->
(*
let key = Zkey.of_int_tuple (Zkey.Nine (
(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
(angMom_b.(0)+1, angMom_b.(1)+1, angMom_b.(2)+1),
(angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
in
try (Zmap.find map key).(0) with
| Not_found ->
let result = (
*)
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
and xyz =
@ -213,6 +224,13 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
in
h1 +. f2 *. h2
(*
)
in
let result = [|result|] in
Zmap.add map key result;
result.(0)
*)
and hrr angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d =

1
Basis/TwoElectronRRVectorized.ml
View File

@ -36,6 +36,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2
in
let f = expo_b *. (Coordinate.coord center_ab i) in
if (abs_float f < cutoff) then empty else
Array.mapi (fun k c -> c *. expo_inv_p *.
( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1)
-. f *. zero_m_array.(k).(m) ) ) coef_prod