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@ -14,9 +14,6 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
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coef_prod map
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=
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let k = 0 in
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let getk a = a.(k) in
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let totAngMom_a = Angular_momentum.to_int totAngMom_a
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and totAngMom_b = Angular_momentum.to_int totAngMom_b
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and totAngMom_c = Angular_momentum.to_int totAngMom_c
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@ -105,29 +102,40 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
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am.(xyz) <- am.(xyz) - 1;
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cm.(xyz) <- cm.(xyz) - 1;
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cmm.(xyz) <- cmm.(xyz) - 2;
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Array.mapi (fun k _ ->
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if cm.(xyz) < 0 then 0. else
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let v1 =
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vrr m angMom_a cm totAngMom_a (totAngMom_c-1)
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and v2 =
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vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
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in
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-. v1.(k) *. expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz)
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-. v2.(k) *. (expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz))
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+. (if cmm.(xyz) < 0 then 0. else
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let v1 =
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vrr m angMom_a cmm totAngMom_a (totAngMom_c-2)
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and v2 =
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vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
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in
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((float_of_int cm.(xyz)) *. expo_inv_q.(k) *. 0.5 ) *.(v1.(k) +. expo_inv_q.(k) *. v2.(k) ) )
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-. (if am.(xyz) lor cm.(xyz) < 0 then 0. else
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let v =
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vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
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in
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(float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q.(k) *. 0.5 *.v.(k) )
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) coef_prod
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)
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if cm.(xyz) < 0 then
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Array.map (fun _ -> 0.) coef_prod
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else
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let v1 =
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vrr m angMom_a cm totAngMom_a (totAngMom_c-1)
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and v2 =
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vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
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in
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let p1 =
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Array.mapi (fun k _ ->
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-. v1.(k) *. expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz)
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-. v2.(k) *. (expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz))
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) coef_prod
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in
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let p2 =
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if cmm.(xyz) < 0 then p1 else
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let v1 =
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vrr m angMom_a cmm totAngMom_a (totAngMom_c-2)
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and v2 =
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vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
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in
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Array.mapi (fun k _ -> p1.(k) +.
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((float_of_int cm.(xyz)) *. expo_inv_q.(k) *. 0.5 )
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*. (v1.(k) +. expo_inv_q.(k) *. v2.(k))
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) coef_prod
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in
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if (am.(xyz) < 0) || (cm.(xyz) < 0) then p2 else
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let v =
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vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
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in
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Array.mapi (fun k _ ->
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p2.(k) -. (float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q.(k) *. 0.5 *.v.(k)
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) coef_prod
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)
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in
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if not found then
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Zmap.add map.(m) key result;
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@ -142,17 +150,14 @@ if cm.(xyz) < 0 then 0. else
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match totAngMom_b with
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| 0 -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c
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|> getk
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| 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
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let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
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ap.(xyz) <- ap.(xyz) + 1;
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let v1 =
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vrr m ap angMom_c (totAngMom_a+1) totAngMom_c
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|> getk
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and v2 =
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vrr m angMom_a angMom_c totAngMom_a totAngMom_c
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|> getk
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in v1 +. v2 *. (Coordinate.coord center_ab xyz)
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in Array.map2 (fun v1 v2 -> v1 +. v2 *. (Coordinate.coord center_ab xyz) ) v1 v2
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| _ ->
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let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
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@ -164,19 +169,18 @@ if cm.(xyz) < 0 then 0. else
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in
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ap.(xyz) <- ap.(xyz) + 1;
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bm.(xyz) <- bm.(xyz) - 1;
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if (bm.(xyz) < 0) then 0. else
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if (bm.(xyz) < 0) then Array.map (fun _ -> 0.) coef_prod else
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let h1 =
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hrr0 m ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
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and h2 =
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hrr0 m angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
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in h1 +. h2 *. (Coordinate.coord center_ab xyz)
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in Array.map2 (fun h1 h2 -> h1 +. h2 *. (Coordinate.coord center_ab xyz)) h1 h2
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and hrr m angMom_a angMom_b angMom_c angMom_d
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totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
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match (totAngMom_b, totAngMom_d) with
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| (0,0) -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c
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|> getk
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| (_,0) -> hrr0 m angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
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| (_,_) ->
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let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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@ -193,8 +197,7 @@ if cm.(xyz) < 0 then 0. else
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hrr m angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) ,
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hrr m angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
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in
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Array.map (fun center_cd -> h1 +. h2 *. (Coordinate.coord center_cd xyz)) center_cd
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|> getk
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Array.mapi (fun k center_cd -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd xyz)) center_cd
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in
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hrr m angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
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totAngMom_c totAngMom_d
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@ -302,17 +305,18 @@ Array.iter (fun shell_ab ->
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center_pq,coef_prod)
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) shell_q
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in
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Array.iteri (fun cd shell_cd ->
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try
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let (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod) = common.(cd)
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in
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let zero_m_array = [| zero_m_array |]
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and expo_inv = [| expo_inv |]
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and d = [| d |]
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and center_cd = [| center_cd |]
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and center_pq = [| center_pq |]
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and coef_prod = [| coef_prod |]
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let zero_m_array = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod) -> zero_m_array) common
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and expo_inv = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod) -> expo_inv ) common
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and d = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod) -> d) common
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and center_cd = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod) -> center_cd) common
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and center_pq = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod) -> center_pq) common
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and coef_prod = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod) -> coef_prod) common
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in
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let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
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(* Compute the integral class from the primitive shell quartet *)
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@ -324,26 +328,25 @@ Array.iter (fun shell_ab ->
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[| a.(6) ; a.(7) ; a.(8) |],
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[| a.(9) ; a.(10) ; a.(11) |] )
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in
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try
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let norm =
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let norm =
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Array.map (fun shell_cd ->
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shell_ab.Shell_pair.norm_fun angMomA angMomB *. shell_cd.Shell_pair.norm_fun angMomC angMomD
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in
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let integral = chop norm (fun () ->
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hvrr_two_e 0 (angMomA, angMomB, angMomC, angMomD)
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(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
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Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
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(maxm, zero_m_array)
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(Contracted_shell.expo shell_b b, d)
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(shell_ab.Shell_pair.expo_inv, expo_inv)
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(shell_ab.Shell_pair.center_ab, center_cd, center_pq)
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coef_prod map )
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in
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contracted_class.(i) <- contracted_class.(i) +. integral
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with NullQuartet -> ()
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) shell_q
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in
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let integral =
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hvrr_two_e 0 (angMomA, angMomB, angMomC, angMomD)
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(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
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Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
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(maxm, zero_m_array)
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(Contracted_shell.expo shell_b b, d)
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(shell_ab.Shell_pair.expo_inv, expo_inv)
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(shell_ab.Shell_pair.center_ab, center_cd, center_pq)
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coef_prod map
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|> Array.map2 (fun x y -> x *. y ) norm
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in
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let x = Array.fold_left (+.) 0. integral in
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contracted_class.(i) <- contracted_class.(i) +. x
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) class_indices
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with NullQuartet -> ()
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) shell_q
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) shell_p
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end;
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@ -364,4 +367,3 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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in
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contracted_class_shell_pairs ~zero_m shell_p shell_q
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