LCPQ/QCaml
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Code Releases Activity

Removed TRR

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This commit is contained in:
Anthony Scemama 2018-02-22 09:57:43 +01:00
parent 82561b2420
commit 2ae07e13df
2 changed files with 11 additions and 3 deletions
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9
Basis/TwoElectronRR.ml
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@ -159,7 +159,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
in Zmap.add map_2d key result;
result
(*
and trr angMom_a angMom_c =
match (angMom_a.tot, angMom_c.tot) with
@ -218,11 +218,14 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
*)
in
let vrr a c =
(vrr a c).(0)
(*
if maxm < 10 then (vrr a c).(0) else trr a c
*)
in
@ -238,7 +241,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
if (abs_float f2 < cutoff) then v1 else
let v2 = vrr angMom_a angMom_c in
v1 +. f2 *. v2
| 0 -> trr angMom_a angMom_c
| 0 -> vrr angMom_a angMom_c
| _ ->
let xyz = get_xyz angMom_b in
let bxyz = Powers.get xyz angMom_b in

5
Basis/TwoElectronRRVectorized.ml
View File

@ -329,6 +329,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
result
(*
and trr_v angMom_a angMom_c =
match (angMom_a.tot, angMom_c.tot) with
@ -455,6 +456,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in
Zmap.add map_2d.(0) key result;
result
*)
in
let sum matrix =
@ -463,8 +465,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let vrr_v a b =
let v =
vrr_v 0 a b
(*
if Array.length zero_m_array < 10 then vrr_v 0 a b
else trr_v a b
*)
in
match v with
| None -> 0.