LCPQ/QCaml
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Code Releases Activity

Fixed. Correct with QP

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This commit is contained in:
Anthony Scemama 2018-02-03 18:53:44 +01:00
parent e3aecbff7d
commit 687c023284
2 changed files with 8 additions and 6 deletions
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8
Basis/TwoElectronRR.ml
View File

@ -1,6 +1,8 @@
open Util open Util
open Constants open Constants
let debug=false
let cutoff2 = cutoff *. cutoff let cutoff2 = cutoff *. cutoff
exception NullQuartet exception NullQuartet
@ -15,6 +17,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
map_1d map_2d map_1d map_2d
= =
let maxsze = maxm+1 in
let totAngMom_a = Angular_momentum.to_int totAngMom_a let totAngMom_a = Angular_momentum.to_int totAngMom_a
and totAngMom_b = Angular_momentum.to_int totAngMom_b and totAngMom_b = Angular_momentum.to_int totAngMom_b
and totAngMom_c = Angular_momentum.to_int totAngMom_c and totAngMom_c = Angular_momentum.to_int totAngMom_c
@ -36,7 +39,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2) (Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2)
end; end;
<<<<<<< HEAD
(** Vertical recurrence relations *) (** Vertical recurrence relations *)
let rec vrr0 angMom_a totAngMom_a = let rec vrr0 angMom_a totAngMom_a =
if debug then if debug then
@ -194,9 +196,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let angMom_ax, angMom_ay, angMom_az = angMom_a in let angMom_ax, angMom_ay, angMom_az = angMom_a in
let ap, xyz = let ap, xyz =
match angMom_b with match angMom_b with
| (_,_,1) -> (angMom_ax,angMom_ay,angMom_az+1), 2 | (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1 | (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
| _ -> (angMom_ax+1,angMom_ay,angMom_az), 0 | _ -> (angMom_ax,angMom_ay,angMom_az+1), 2
in in
let v1 = let v1 =
vrr ap angMom_c (totAngMom_a+1) totAngMom_c vrr ap angMom_c (totAngMom_a+1) totAngMom_c

6
Basis/TwoElectronRRVectorized.ml
View File

@ -222,9 +222,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
and (abx, aby, abz) = angMom_b in and (abx, aby, abz) = angMom_b in
let bxyz, xyz = let bxyz, xyz =
match angMom_b with match angMom_b with
| (_,_,1) -> abz, 2 | (0,0,_) -> abz, 2
| (_,1,_) -> aby, 1 | (0,_,_) -> aby, 1
| (_,_,_) -> abx, 0 | _ -> abx, 0
in in
if (bxyz < 1) then empty else if (bxyz < 1) then empty else
let ap, bm = let ap, bm =