mirror of https://gitlab.com/scemama/QCaml.git
Working on 1e integrals
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parent
e4786b7765
commit
ce59acc326
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@ -0,0 +1,211 @@
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open Util
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(** In chop f g, evaluate g only if f is non zero, and return f *. (g ()) *)
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let chop f g =
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if (abs_float f) < cutoff then 0.
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else f *. (g ())
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(** Horizontal and Vertical Recurrence Relations (HVRR) *)
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let hvrr_one_e
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m (angMom_a, angMom_b) (totAngMom_a, totAngMom_b)
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(maxm, zero_m_array) (expo_inv_p) (center_ab, center_pa, center_pc)
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map
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=
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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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in
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(** Vertical recurrence relations *)
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let rec vrr m angMom_a totAngMom_a =
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if angMom_a.(0) < 0 || angMom_a.(1) < 0 || angMom_a.(2) < 0 then 0.
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else
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match totAngMom_a with
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| 0 -> zero_m_array.(m)
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| _ ->
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let key = [| angMom_a.(0)+1; angMom_a.(1)+1; angMom_a.(2)+1; |]
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|> Zkey.(of_int_array ~kind:Kind_3)
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in
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let (found, result) =
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try (true, Zmap.find map.(m) key) with
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| Not_found -> (false,
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let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and xyz =
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match angMom_a with
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| [|0;0;_|] -> 2
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| [|0;_;_|] -> 1
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| _ -> 0
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in
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am.(xyz) <- am.(xyz) - 1;
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amm.(xyz) <- amm.(xyz) - 2;
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chop (Coordinate.coord center_pa xyz)
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(fun () -> vrr m am (totAngMom_a-1))
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+. chop (0.5 *. (float_of_int am.(xyz)) *. expo_inv_p)
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(fun () -> vrr m amm (totAngMom_a-2))
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-. chop ((Coordinate.coord center_pc xyz) *. expo_inv_p)
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(fun () -> vrr (m+1) am (totAngMom_a-1))
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-. chop (0.5 *. (float_of_int am.(xyz)) *. expo_inv_p *. expo_inv_p)
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(fun () -> vrr (m+1) amm (totAngMom_a-2))
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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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result
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(** Horizontal recurrence relations *)
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and hrr angMom_a angMom_b totAngMom_a totAngMom_b =
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if angMom_b.(0) < 0 || angMom_b.(1) < 0 || angMom_b.(2) < 0 then 0.
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else
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match totAngMom_b with
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| 0 -> vrr 0 angMom_a
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| _ ->
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let key = [| angMom_a.(0)+1; angMom_a.(1)+1; angMom_a.(2)+1;
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angMom_b.(0)+1; angMom_b.(1)+1; angMom_b.(2)+1 |]
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|> Zkey.(of_int_array ~kind:Kind_6)
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in
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let (found, result) =
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try (true, Zmap.find map.(m) key) with
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| Not_found -> (false,
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begin
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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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and xyz =
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match angMom_b with
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| [|0;0;_|] -> 2
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| [|0;_;_|] -> 1
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| _ -> 0
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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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hrr ap bm (totAngMom_a+1) (totAngMom_b-1)
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+. chop (Coordinate.coord center_ab xyz) (fun () ->
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hrr angMom_a bm totAngMom_a (totAngMom_b-1) )
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end)
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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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result
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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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(** Computes all the one-electron integrals of the contracted shell pair *)
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let contracted_class_nuc ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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let shell_p = Shell_pair.create_array shell_a shell_b
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and maxm =
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let open Angular_momentum in
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(to_int @@ Contracted_shell.totAngMom shell_a) + (to_int @@ Contracted_shell.totAngMom shell_b)
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in
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(* Pre-computation of integral class indices *)
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let class_indices =
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Angular_momentum.zkey_array
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(Angular_momentum.Doublet
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Contracted_shell.(totAngMom shell_a, totAngMom shell_b))
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in
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let contracted_class =
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Array.make (Array.length class_indices) 0.;
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in
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()
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(* TODO
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(* Compute all integrals in the shell for each pair of significant shell pairs *)
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for ab=0 to (Array.length shell_p - 1)
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do
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let b = shell_p.(ab).Shell_pair.j in
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for cd=0 to (Array.length shell_q - 1)
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do
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let coef_prod =
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shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef
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in
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(** Screening on thr product of coefficients *)
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if (abs_float coef_prod) > 1.e-4*.cutoff then
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begin
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let expo_pq_inv =
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shell_p.(ab).Shell_pair.expo_inv +. shell_q.(cd).Shell_pair.expo_inv
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in
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let center_pq =
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Coordinate.(shell_p.(ab).Shell_pair.center |- shell_q.(cd).Shell_pair.center)
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in
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let norm_pq_sq =
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Coordinate.dot center_pq center_pq
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in
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let zero_m_array =
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zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
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in
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match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
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totAngMom shell_c, totAngMom shell_d) with
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| Angular_momentum.(S,S,S,S) -> Array.iteri (fun i key ->
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let coef_prod =
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shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef
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in
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let integral =
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zero_m_array.(0)
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in
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contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
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) class_indices
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| _ ->
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let d = shell_q.(cd).Shell_pair.j 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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Array.iteri (fun i key ->
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let (angMomA,angMomB,angMomC,angMomD) =
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let a = Zkey.to_int_array Zkey.Kind_12 key in
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( [| a.(0) ; a.(1) ; a.(2) |],
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[| a.(3) ; a.(4) ; a.(5) |],
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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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let norm =
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shell_p.(ab).Shell_pair.norm_fun angMomA angMomB *. shell_q.(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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ghvrr 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, Contracted_shell.expo shell_d d)
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(shell_p.(ab).Shell_pair.expo_inv, shell_q.(cd).Shell_pair.expo_inv)
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(shell_p.(ab).Shell_pair.center_ab, shell_q.(cd).Shell_pair.center_ab, center_pq)
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map )
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in
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contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
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) class_indices
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end
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done
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done;
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let result =
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Zmap.create (Array.length contracted_class)
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in
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Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
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result
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*)
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@ -7,7 +7,7 @@ let chop f g =
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(** Horizontal and Vertical Recurrence Relations (HVRR) *)
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let ghvrr m (angMom_a, angMom_b, angMom_c, angMom_d)
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let hvrr_two_e 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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(maxm, zero_m_array)
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(expo_b, expo_d)
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@ -23,7 +23,7 @@ let ghvrr m (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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(** Vertical recurrence relations *)
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let rec gvrr m angMom_a angMom_c totAngMom_a totAngMom_c =
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let rec vrr m angMom_a angMom_c totAngMom_a totAngMom_c =
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if angMom_a.(0) < 0 || angMom_a.(1) < 0 || angMom_a.(2) < 0
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|| angMom_c.(0) < 0 || angMom_c.(1) < 0 || angMom_c.(2) < 0 then 0.
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@ -50,13 +50,13 @@ let ghvrr m (angMom_a, angMom_b, angMom_c, angMom_d)
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am.(xyz) <- am.(xyz) - 1;
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amm.(xyz) <- amm.(xyz) - 2;
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chop (-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz))
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(fun () -> gvrr m am angMom_c (totAngMom_a-1) totAngMom_c )
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(fun () -> vrr m am angMom_c (totAngMom_a-1) totAngMom_c )
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+. chop (expo_inv_p *. (Coordinate.coord center_pq xyz))
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(fun () -> gvrr (m+1) am angMom_c (totAngMom_a-1) totAngMom_c )
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(fun () -> vrr (m+1) am angMom_c (totAngMom_a-1) totAngMom_c )
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+. chop ((float_of_int am.(xyz)) *. expo_inv_p *. 0.5)
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(fun () -> gvrr m amm angMom_c (totAngMom_a-2) totAngMom_c
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(fun () -> vrr m amm angMom_c (totAngMom_a-2) totAngMom_c
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+. chop expo_inv_p (fun () ->
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gvrr (m+1) amm angMom_c (totAngMom_a-2) totAngMom_c) ) )
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vrr (m+1) amm angMom_c (totAngMom_a-2) totAngMom_c) ) )
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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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@ -85,15 +85,15 @@ let ghvrr m (angMom_a, angMom_b, angMom_c, angMom_d)
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cm.(xyz) <- cm.(xyz) - 1;
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cmm.(xyz) <- cmm.(xyz) - 2;
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chop (-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz) )
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(fun () -> gvrr m angMom_a cm totAngMom_a (totAngMom_c-1) )
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(fun () -> vrr m angMom_a cm totAngMom_a (totAngMom_c-1) )
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-. chop (expo_inv_q *. (Coordinate.coord center_pq xyz))
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(fun () -> gvrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) )
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(fun () -> vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) )
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+. chop ((float_of_int cm.(xyz)) *. expo_inv_q *. 0.5 )
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(fun () -> gvrr m angMom_a cmm totAngMom_a (totAngMom_c-2)
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(fun () -> vrr m angMom_a cmm totAngMom_a (totAngMom_c-2)
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+. chop expo_inv_q
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(fun () -> gvrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) ) )
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(fun () -> vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) ) )
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-. chop ((float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5 )
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(fun () -> gvrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) ) )
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(fun () -> vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) ) )
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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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@ -103,14 +103,14 @@ let ghvrr m (angMom_a, angMom_b, angMom_c, angMom_d)
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(** Horizontal recurrence relations *)
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and ghrr m angMom_a angMom_b angMom_c angMom_d
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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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if angMom_b.(0) < 0 || angMom_b.(1) < 0 || angMom_b.(2) < 0
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|| angMom_d.(0) < 0 || angMom_d.(1) < 0 || angMom_d.(2) < 0 then 0.
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else
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match (totAngMom_b, totAngMom_d) with
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| (0,0) -> gvrr m angMom_a angMom_c totAngMom_a totAngMom_c
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| (0,0) -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c
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| (_,_) ->
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let key = [| angMom_a.(0)+1; angMom_a.(1)+1; angMom_a.(2)+1;
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@ -136,10 +136,10 @@ let ghvrr m (angMom_a, angMom_b, angMom_c, angMom_d)
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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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ghrr m ap bm angMom_c angMom_d (totAngMom_a+1) (totAngMom_b-1)
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hrr m ap bm angMom_c angMom_d (totAngMom_a+1) (totAngMom_b-1)
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totAngMom_c totAngMom_d
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+. chop (Coordinate.coord center_ab xyz) (fun () ->
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ghrr m angMom_a bm angMom_c angMom_d totAngMom_a (totAngMom_b-1)
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hrr m angMom_a bm angMom_c angMom_d totAngMom_a (totAngMom_b-1)
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totAngMom_c totAngMom_d )
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| _ ->
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let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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@ -152,10 +152,10 @@ let ghvrr m (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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cp.(xyz) <- cp.(xyz) + 1;
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dm.(xyz) <- dm.(xyz) - 1;
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ghrr m angMom_a angMom_b cp dm totAngMom_a totAngMom_b
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hrr m angMom_a angMom_b cp dm totAngMom_a totAngMom_b
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(totAngMom_c+1) (totAngMom_d-1)
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+. chop (Coordinate.coord center_cd xyz) (fun () ->
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ghrr m angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b
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hrr m angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b
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totAngMom_c (totAngMom_d-1) )
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end)
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in
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@ -164,7 +164,7 @@ let ghvrr m (angMom_a, angMom_b, angMom_c, angMom_d)
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result
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in
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ghrr m angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
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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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@ -250,7 +250,7 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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shell_p.(ab).Shell_pair.norm_fun angMomA angMomB *. shell_q.(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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ghvrr 0 (angMomA, angMomB, angMomC, angMomD)
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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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4
Makefile
4
Makefile
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@ -4,8 +4,8 @@ INCLUDE_DIRS=Nuclei,Utils,Basis
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LIBS=
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PKGS=
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OCAMLCFLAGS="-g -warn-error A"
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OCAMLCFLAGS="-g"
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OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -Is $(INCLUDE_DIRS) #-ocamlopt "opt -rounds 2"
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OCAMLOPTFLAGS="opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 16 -inline-max-unroll 16"
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OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -Is $(INCLUDE_DIRS) -ocamlopt $(OCAMLOPTFLAGS)
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MLLFILES=$(wildcard */*.mll) $(wildcard *.mll)
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MLYFILES=$(wildcard */*.mly) $(wildcard *.mly)
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MLFILES= $(wildcard */*.ml) $(wildcard *.ml)
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