diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml index 4babfc8..d148bc0 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -53,31 +53,32 @@ let hvrr_two_e_vector m (angMom_a, angMom_b, angMom_c, angMom_d) in am.(xyz) <- am.(xyz) - 1; amm.(xyz) <- amm.(xyz) - 2; - if am.(xyz) < 0 then - empty - else + if am.(xyz) < 0 then empty else let v1 = let f = -. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) in - Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) ) + if (abs_float f < cutoff) then empty else + Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) ) in let p1 = Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1)) in if amm.(xyz) < 0 then p1 else - let v1 = vrr0_v m amm (totAngMom_a-2) - and v2 = vrr0_v (m+1) amm (totAngMom_a-2) - and f = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5 + let f = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5 in - Array.mapi (fun k _ -> p1.(k) +. - f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod - ) - in - if not found then - Zmap.add map.(m) key result; - result + if (abs_float f < cutoff) then empty else + let v1 = vrr0_v m amm (totAngMom_a-2) + and v2 = vrr0_v (m+1) amm (totAngMom_a-2) + in + Array.mapi (fun k _ -> p1.(k) +. + f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod + ) + in + if not found then + Zmap.add map.(m) key result; + result and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c = @@ -135,14 +136,18 @@ let hvrr_two_e_vector m (angMom_a, angMom_b, angMom_c, angMom_d) ) coef_prod in if (am.(xyz) < 0) || (cm.(xyz) < 0) then p2 else - let v = - vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) - and fa = + let fa = (float_of_int angMom_a.(xyz)) *. expo_inv_p *. 0.5 in - Array.mapi (fun k _ -> - p2.(k) -. fa *. expo_inv_q.(k) *. v.(k) - ) coef_prod + (* + if (abs_float fa < cutoff) then empty else + *) + let v = + vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) + in + Array.mapi (fun k _ -> + p2.(k) -. fa *. expo_inv_q.(k) *. v.(k) + ) coef_prod ) in if not found then @@ -167,13 +172,15 @@ let hvrr_two_e_vector m (angMom_a, angMom_b, angMom_c, angMom_d) | 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in ap.(xyz) <- ap.(xyz) + 1; + let f = Coordinate.coord center_ab xyz in let v1 = - vrr_v m ap angMom_c (totAngMom_a+1) totAngMom_c - and v2 = - vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c - and f = Coordinate.coord center_ab xyz + vrr_v m ap angMom_c (totAngMom_a+1) totAngMom_c in - Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2 + if (abs_float f < cutoff) then v1 else + let v2 = + vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c + in + Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2 | _ -> let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |] @@ -188,9 +195,11 @@ let hvrr_two_e_vector m (angMom_a, angMom_b, angMom_c, angMom_d) if (bm.(xyz) < 0) then empty else let h1 = hrr0_v m ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c - and h2 = + in + let f = (Coordinate.coord center_ab xyz) in + if (abs_float f < cutoff) then h1 else + let h2 = hrr0_v m angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c - and f = (Coordinate.coord center_ab xyz) in Array.map2 (fun h1 h2 -> h1 +. h2 *. f) h1 h2 and hrr_v m angMom_a angMom_b angMom_c angMom_d