LCPQ/QCaml
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Removed CD.(k)

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Anthony Scemama 2018-02-09 12:57:42 +01:00
parent 7bcc910edf
commit 5420d41503
1 changed files with 13 additions and 13 deletions
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26
Basis/TwoElectronRRVectorized.ml
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@ -125,9 +125,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
if cxyz < 1 then empty else if cxyz < 1 then empty else
*) *)
let f1 = let f1 =
let f = (Coordinate.coord center_cd xyz) in
Array.init ncoef (fun k -> Array.init ncoef (fun k ->
expo_d.(k) *. expo_inv_q.(k) *. expo_d.(k) *. expo_inv_q.(k) *. f)
(Coordinate.coord center_cd.(k) xyz) )
in in
let f2 = let f2 =
Array.init ncoef (fun k -> Array.init ncoef (fun k ->
@ -265,7 +265,8 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
and h2 = and h2 =
hrr_v angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1) hrr_v angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
in in
Array.init ncoef (fun k -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd.(k) xyz)) let f = (Coordinate.coord center_cd xyz) in
Array.init ncoef (fun k -> h1.(k) +. h2.(k) *. f)
in in
hrr_v hrr_v
(angMom_a.(0),angMom_a.(1),angMom_a.(2)) (angMom_a.(0),angMom_a.(1),angMom_a.(2))
@ -368,25 +369,23 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let d = shell_cd.ShellPair.j in let d = shell_cd.ShellPair.j in
(zero_m_array, shell_cd.ShellPair.expo_inv, (zero_m_array, shell_cd.ShellPair.expo_inv,
Contracted_shell.expo shell_d d, shell_cd.ShellPair.center_ab, Contracted_shell.expo shell_d d,
center_pq,coef_prod) center_pq,coef_prod)
) shell_q ) shell_q
|> Array.to_list |> Array.to_list
|> List.filter (fun (zero_m_array, expo_inv, d, center_cd, |> List.filter (fun (zero_m_array, expo_inv, d,
center_pq,coef_prod) -> abs_float coef_prod >= 1.e-4 *. cutoff) center_pq,coef_prod) -> abs_float coef_prod >= 1.e-4 *. cutoff)
|> Array.of_list |> Array.of_list
in in
let zero_m_array = Array.map (fun (zero_m_array, expo_inv, d, center_cd, let zero_m_array = Array.map (fun (zero_m_array, expo_inv, d,
center_pq,coef_prod) -> zero_m_array) common center_pq,coef_prod) -> zero_m_array) common
and expo_inv = Array.map (fun (zero_m_array, expo_inv, d, center_cd, and expo_inv = Array.map (fun (zero_m_array, expo_inv, d,
center_pq,coef_prod) -> expo_inv ) common center_pq,coef_prod) -> expo_inv ) common
and d = Array.map (fun (zero_m_array, expo_inv, d, center_cd, and d = Array.map (fun (zero_m_array, expo_inv, d,
center_pq,coef_prod) -> d) common center_pq,coef_prod) -> d) common
and center_cd = Array.map (fun (zero_m_array, expo_inv, d, center_cd, and center_pq = Array.map (fun (zero_m_array, expo_inv, d,
center_pq,coef_prod) -> center_cd) common
and center_pq = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
center_pq,coef_prod) -> center_pq) common center_pq,coef_prod) -> center_pq) common
and coef_prod = Array.map (fun (zero_m_array, expo_inv, d, center_cd, and coef_prod = Array.map (fun (zero_m_array, expo_inv, d,
center_pq,coef_prod) -> coef_prod) common center_pq,coef_prod) -> coef_prod) common
in in
(* Transpose zero_m_array (* Transpose zero_m_array
@ -429,7 +428,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(maxm, zero_m_array) (maxm, zero_m_array)
(Contracted_shell.expo shell_b b, d) (Contracted_shell.expo shell_b b, d)
(shell_ab.ShellPair.expo_inv, expo_inv) (shell_ab.ShellPair.expo_inv, expo_inv)
(shell_ab.ShellPair.center_ab, center_cd, center_pq) (shell_p.(0).ShellPair.center_ab,
shell_q.(0).ShellPair.center_ab, center_pq)
coef_prod map_1d map_2d coef_prod map_1d map_2d
in in
let x = Array.fold_left (+.) 0. integral in let x = Array.fold_left (+.) 0. integral in