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https://gitlab.com/scemama/QCaml.git
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Removed Mat and Vec
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032f1a0913
commit
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@ -4,7 +4,7 @@ open Util
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open Constants
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open Bigarray
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type t = (float, float64_elt, fortran_layout) Bigarray.Genarray.t
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type t = (float, float32_elt, fortran_layout) Bigarray.Genarray.t
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(** (00|00)^m : Fundamental electron repulsion integral
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$ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $
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@ -114,7 +114,7 @@ let of_basis basis =
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(* 4D data initialization *)
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let eri_array =
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Genarray.create Float64 fortran_layout [| n ; n ; n ; n|]
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Genarray.create Float32 fortran_layout [| n ; n ; n ; n|]
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in
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Genarray.fill eri_array 0.;
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@ -8,6 +8,11 @@ let cutoff2 = cutoff *. cutoff
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exception NullQuartet
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exception Found
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let at_least_one_valid arr =
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try
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Array.iter (fun x -> if (abs_float x > cutoff) then raise Found) arr ; false
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with Found -> true
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(** Horizontal and Vertical Recurrence Relations (HVRR) *)
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let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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@ -16,11 +21,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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(expo_b, expo_d)
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(expo_inv_p, expo_inv_q)
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(center_ab, center_cd, center_pq)
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coef_prod map_1d map_2d
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coef_prod map_1d map_2d np nq
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=
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let nq = Mat.dim1 coef_prod in
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let np = Mat.dim2 coef_prod in
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let empty =
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Array.make nq 0.
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@ -36,22 +39,6 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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(** Vertical recurrence relations *)
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let rec vrr0_v m angMom_a = function
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(*
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| 1 ->
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let xyz =
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match angMom_a with
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| (1,_,_) -> 0
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| (_,1,_) -> 1
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| _ -> 2
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in
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let a = Mat.mul center_pq.(xyz) zero_m_array.(m+1) in
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let b = copy expo_b in
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scal (Coordinate.coord center_ab xyz) b;
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let c = Mat.map (fun x -> x) zero_m_array.(m) in
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Mat.scal_cols c b;
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let d = Mat.sub a c in
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Mat.scal_cols d expo_inv_p;
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Some (Mat.mul coef_prod d)
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*)
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| 1 ->
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let xyz =
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match angMom_a with
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@ -60,14 +47,18 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| _ -> 2
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in
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Some (
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Array.init np (fun ab -> let l=ab+1 in
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Array.init np (fun l ->
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Array.init nq (fun k ->
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let f = expo_b.{l} *. (Coordinate.coord center_ab xyz) in
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coef_prod.{k+1,l} *. expo_inv_p.{l} *.
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(center_pq.(xyz).{k+1,l} *. zero_m_array.(m+1).{k+1,l}
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-. f *. zero_m_array.(m).{k+1,l} ) ))
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let f = expo_b.(l) *. (Coordinate.coord center_ab xyz) in
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coef_prod.(l).(k) *. expo_inv_p.(l) *.
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(center_pq.(xyz).(l).(k) *. zero_m_array.(m+1).(l).(k)
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-. f *. zero_m_array.(m).(l).(k) ) ))
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)
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| 0 -> Some (Mat.mul zero_m_array.(m) coef_prod |> Mat.transpose_copy |> Mat.to_array)
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*)
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| 0 -> Some (
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Array.init np (fun l ->
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Array.init nq (fun k ->
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zero_m_array.(m).(l).(k) *. coef_prod.(l).(k) ) ) )
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| totAngMom_a ->
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let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
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in
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@ -99,42 +90,42 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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Some (
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Array.init np (fun ab -> let l = ab+1 in
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Array.init np (fun l ->
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let v1 =
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let f =
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-. expo_b.{l} *. expo_inv_p.{l} *. (Coordinate.coord center_ab xyz)
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-. expo_b.(l) *. expo_inv_p.(l) *. (Coordinate.coord center_ab xyz)
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in
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match v1_top with
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| Some v1_top ->
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v1_top.(l-1)
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v1_top.(l)
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|> Array.map (fun x -> f *. x)
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| None -> empty
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in
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let p1 =
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match p1_top with
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| Some p1_top ->
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p1_top.(l-1)
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p1_top.(l)
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| _ -> assert false
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in
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let p1 =
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Array.init nq (fun k ->
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v1.(k) +. expo_inv_p.{l} *. center_pq.(xyz).{k+1,l} *. p1.(k))
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v1.(k) +. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p1.(k))
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in
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if amxyz < 1 then p1 else
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let f = (float_of_int amxyz) *. expo_inv_p.{l} *. 0.5
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let f = (float_of_int amxyz) *. expo_inv_p.(l) *. 0.5
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in
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let v1 =
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match v1_top2 with
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| Some v1_top2 -> v1_top2.(l-1)
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| Some v1_top2 -> v1_top2.(l)
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| None -> assert false
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in
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let v2 =
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match p1_top2 with
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| Some p1_top2 -> p1_top2.(l-1)
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| Some p1_top2 -> p1_top2.(l)
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| None -> assert false
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in
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Array.init nq (fun k ->
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p1.(k) +. f *. (v1.(k) +. v2.(k) *. expo_inv_p.{l} ) )
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p1.(k) +. f *. (v1.(k) +. v2.(k) *. expo_inv_p.(l) ) )
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)
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)
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in Zmap.add map_1d.(m) key result;
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@ -145,14 +136,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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match (totAngMom_a, totAngMom_c) with
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| (i,0) ->
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if (i>0) then
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begin
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match vrr0_v m angMom_a totAngMom_a with
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| Some x -> Some (Mat.of_array x |> Mat.transpose_copy)
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| None -> None
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end
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else
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Some (Mat.mul zero_m_array.(m) coef_prod )
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vrr0_v m angMom_a totAngMom_a
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| (_,_) ->
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let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c))
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@ -183,34 +167,37 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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let f1 =
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let f = (Coordinate.coord center_cd xyz) in
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Vec.init nq (fun k ->
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expo_d.{k} *. expo_inv_q.{k} *. f)
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Array.init nq (fun k -> expo_d.(k) *. expo_inv_q.(k) *. f)
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in
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let v1 =
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if (abs_float @@ amax f1 > cutoff) then
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if (at_least_one_valid f1) then
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vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1)
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else None
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in
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let f2 =
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Mat.init_cols nq np (fun k l ->
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expo_inv_q.{k} *. center_pq.(xyz).{k,l} )
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Array.init np (fun l ->
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Array.init nq (fun k ->
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expo_inv_q.(k) *. center_pq.(xyz).(l).(k) ) )
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in
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let v2 =
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if (Mat.as_vec f2 |> amax |> abs_float) < cutoff then
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None
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else
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if (at_least_one_valid (Array.to_list f2 |> Array.concat)) then
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vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
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else
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None
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in
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let p1 =
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match v1, v2 with
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| Some v1, Some v2 ->
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Some (Mat.init_cols nq np (fun k l ->
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-. v1.{k,l} *. f1.{k} -. v2.{k,l} *. f2.{k,l}) )
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Some (Array.init np (fun l ->
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Array.init nq (fun k ->
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-. v1.(l).(k) *. f1.(k) -. v2.(l).(k) *. f2.(l).(k)) ) )
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| None, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> -. v2.{k,l} *. f2.{k,l}) )
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Some (Array.init np (fun l ->
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Array.init nq (fun k -> -. v2.(l).(k) *. f2.(l).(k)) ) )
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| Some v1, None ->
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Some (Mat.init_cols nq np (fun k l -> -. v1.{k,l} *. f1.{k} ) )
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Some (Array.init np (fun l ->
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Array.init nq (fun k -> -. v1.(l).(k) *. f1.(k) ) ) )
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| None, None -> None
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in
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@ -220,35 +207,43 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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(float_of_int (cxyz-1)) *. 0.5
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in
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let f1 =
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Vec.map (fun e -> fcm *. e) expo_inv_q
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Array.init nq (fun k -> fcm *. expo_inv_q.(k))
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in
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let f2 =
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Vec.mul f1 expo_inv_q
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Array.mapi (fun k x -> x *. expo_inv_q.(k)) f1
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in
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let v1 =
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if (abs_float @@ amax f1 > cutoff) then
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if (at_least_one_valid f1) then
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vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2)
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else None
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in
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let v2 =
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if (abs_float @@ amax f2 > cutoff) then
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if (at_least_one_valid f2) then
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vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
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else None
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in
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match p1, v1, v2 with
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| Some p1, Some v1, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f1.{k} *. v1.{k,l} +. f2.{k} *. v2.{k,l}) )
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Some (Array.init np (fun l ->
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Array.init nq (fun k ->
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p1.(l).(k) +. f1.(k) *. v1.(l).(k) +. f2.(k) *. v2.(l).(k)) ) )
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| Some p1, Some v1, None ->
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Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f1.{k} *. v1.{k,l} ))
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Some (Array.init np (fun l ->
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Array.init nq (fun k -> p1.(l).(k) +. f1.(k) *. v1.(l).(k) ) ) )
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| Some p1, None, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f2.{k} *. v2.{k,l}) )
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Some (Array.init np (fun l ->
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Array.init nq (fun k -> p1.(l).(k) +. f2.(k) *. v2.(l).(k)) ) )
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| None , Some v1, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> f1.{k} *. v1.{k,l} +. f2.{k} *. v2.{k,l}) )
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Some (Array.init np (fun l ->
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Array.init nq (fun k ->
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f1.(k) *. v1.(l).(k) +. f2.(k) *. v2.(l).(k)) ) )
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| Some p1, None, None -> Some p1
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| None , Some v1, None ->
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Some (Mat.init_cols nq np (fun k l -> f1.{k} *. v1.{k,l}))
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Some (Array.init np (fun l ->
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Array.init nq (fun k -> f1.(k) *. v1.(l).(k) ) ) )
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| None, None, Some v2 ->
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Some (Mat.init_cols nq np (fun k l -> f2.{k} *. v2.{k,l}) )
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Some (Array.init np (fun l ->
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Array.init nq (fun k -> f2.(k) *. v2.(l).(k)) ) )
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| None, None, None -> None
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in
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if (axyz < 1) || (cxyz < 1) then p2 else
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@ -258,28 +253,20 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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begin
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match (p2, v) with
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| Some p2, Some v -> Some (
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Array.init np (fun ab -> let l = ab+1 in
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Array.init np (fun l ->
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let fa =
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(float_of_int axyz) *. expo_inv_p.{l} *. 0.5
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(float_of_int axyz) *. expo_inv_p.(l) *. 0.5
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in
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let f1 =
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Vec.map (fun e -> fa *. e ) expo_inv_q
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in
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Vec.init nq (fun k -> p2.{k,l} -. f1.{k} *. v.{k,l})
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)
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|> Mat.of_col_vecs )
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Array.init nq (fun k -> p2.(l).(k) -. expo_inv_q.(k) *. fa *. v.(l).(k))
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) )
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| Some p2, None -> Some p2
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| None, Some v -> Some (
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Array.init np (fun ab -> let l = ab+1 in
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Array.init np (fun l ->
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let fa =
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(float_of_int axyz) *. expo_inv_p.{l} *. 0.5
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(float_of_int axyz) *. expo_inv_p.(l) *. 0.5
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in
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let f1 =
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Vec.map (fun e -> fa *. e ) expo_inv_q
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in
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Vec.init nq (fun k -> -. f1.{k} *. v.{k,l})
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)
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|> Mat.of_col_vecs )
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Array.init nq (fun k -> -. fa *. expo_inv_q.(k) *. v.(l).(k))
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) )
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| None, None -> None
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end
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end
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@ -297,16 +284,25 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| 0 ->
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begin
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match (totAngMom_a, totAngMom_c) with
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| (0,0) -> Mat.gemm_trace zero_m_array.(0) coef_prod
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| (0,0) ->
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begin
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let result = ref 0. in
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for l=0 to np-1 do
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for k=0 to nq-1 do
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result := !result +. zero_m_array.(0).(l).(k) *. coef_prod.(l).(k)
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done
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done;
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!result
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end
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| (_,0) ->
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begin
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match vrr0_v 0 angMom_a totAngMom_a with
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| Some matrix -> Mat.sum (Mat.of_array matrix)
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| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
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| None -> 0.
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end
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| (_,_) ->
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match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
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| Some matrix -> Mat.sum matrix
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| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
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| None -> 0.
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end
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| 1 ->
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@ -320,13 +316,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let f = Coordinate.coord center_ab xyz in
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let v1 =
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match vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c with
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| Some matrix -> Mat.sum matrix
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| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
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| None -> 0.
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in
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if (abs_float f < cutoff) then v1 else
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let v2 =
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match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
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| Some matrix -> Mat.sum matrix
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| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
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| None -> 0.
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in
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v1 +. v2 *. f
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@ -364,7 +360,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| (_,0) -> if (totAngMom_b = 0) then
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begin
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match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
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| Some matrix -> Mat.sum matrix
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| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
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| None -> 0.
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end
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else
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@ -428,6 +424,11 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(* Compute all integrals in the shell for each pair of significant shell pairs *)
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begin
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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) ->
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contracted_class.(0) <-
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let expo_inv_p =
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Array.map (fun shell_ab -> shell_ab.ShellPair.expo_inv) sp
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|> Vec.of_array
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@ -438,6 +439,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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let np, nq =
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Vec.dim expo_inv_p, Vec.dim expo_inv_q
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in
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let coef =
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let result = Mat.make0 nq np in
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Lacaml.D.ger
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@ -446,12 +448,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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result;
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result
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in
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begin
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match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
|
||||
totAngMom shell_c, totAngMom shell_d) with
|
||||
| Angular_momentum.(S,S,S,S) ->
|
||||
contracted_class.(0) <-
|
||||
let zm_array = Mat.init_cols np nq (fun i j ->
|
||||
(** Screening on the product of coefficients *)
|
||||
try
|
||||
@ -476,21 +472,35 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
) in
|
||||
Mat.gemm_trace zm_array coef
|
||||
| _ ->
|
||||
let expo_inv_p =
|
||||
Array.map (fun shell_ab -> shell_ab.ShellPair.expo_inv) sp
|
||||
and expo_inv_q =
|
||||
Array.map (fun shell_cd -> shell_cd.ShellPair.expo_inv) sq
|
||||
in
|
||||
let np, nq =
|
||||
Array.length expo_inv_p, Array.length expo_inv_q
|
||||
in
|
||||
let expo_b =
|
||||
Array.map (fun shell_ab -> Contracted_shell.expo shell_b shell_ab.ShellPair.j) sp
|
||||
|> Vec.of_array
|
||||
and expo_d =
|
||||
Array.map (fun shell_cd -> Contracted_shell.expo shell_d shell_cd.ShellPair.j) sq
|
||||
|> Vec.of_array
|
||||
in
|
||||
let norm_coef_scale_p = shell_p.ContractedShellPair.norm_coef_scale in
|
||||
|
||||
let coef =
|
||||
Array.init np (fun l ->
|
||||
Array.init nq (fun k ->
|
||||
shell_q.ContractedShellPair.coef.(k) *.
|
||||
shell_p.ContractedShellPair.coef.(l)
|
||||
) )
|
||||
in
|
||||
|
||||
let center_pq =
|
||||
Array.init 3 (fun xyz ->
|
||||
Mat.init_cols nq np (fun cd ab ->
|
||||
let shell_ab = sp.(ab-1)
|
||||
and shell_cd = sq.(cd-1)
|
||||
Array.init np (fun ab ->
|
||||
let shell_ab = sp.(ab) in
|
||||
Array.init nq (fun cd ->
|
||||
let shell_cd = sq.(cd)
|
||||
in
|
||||
let cpq =
|
||||
Coordinate.(shell_ab.ShellPair.center |- shell_cd.ShellPair.center)
|
||||
@ -502,21 +512,23 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
| _ -> assert false
|
||||
)
|
||||
)
|
||||
)
|
||||
in
|
||||
let zero_m_array =
|
||||
let result =
|
||||
Array.init (maxm+1) (fun _ -> Mat.make0 nq np)
|
||||
Array.init (maxm+1) (fun _ ->
|
||||
Array.init np (fun _ -> Array.make nq 0. ) )
|
||||
in
|
||||
Array.iteri (fun ab shell_ab ->
|
||||
let zero_m_array_tmp =
|
||||
Array.mapi (fun cd shell_cd ->
|
||||
let expo_pq_inv =
|
||||
expo_inv_p.{ab+1} +. expo_inv_q.{cd+1}
|
||||
expo_inv_p.(ab) +. expo_inv_q.(cd)
|
||||
in
|
||||
let norm_pq_sq =
|
||||
center_pq.(0).{cd+1,ab+1} *. center_pq.(0).{cd+1,ab+1} +.
|
||||
center_pq.(1).{cd+1,ab+1} *. center_pq.(1).{cd+1,ab+1} +.
|
||||
center_pq.(2).{cd+1,ab+1} *. center_pq.(2).{cd+1,ab+1}
|
||||
center_pq.(0).(ab).(cd) *. center_pq.(0).(ab).(cd) +.
|
||||
center_pq.(1).(ab).(cd) *. center_pq.(1).(ab).(cd) +.
|
||||
center_pq.(2).(ab).(cd) *. center_pq.(2).(ab).(cd)
|
||||
in
|
||||
|
||||
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
|
||||
@ -530,8 +542,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
in
|
||||
(* Transpose result *)
|
||||
for m=0 to maxm do
|
||||
for cd=1 to nq do
|
||||
result.(m).{cd,ab+1} <- zero_m_array_tmp.(cd-1).(m)
|
||||
for cd=0 to nq-1 do
|
||||
result.(m).(ab).(cd) <- zero_m_array_tmp.(cd).(m)
|
||||
done
|
||||
done
|
||||
) sp;
|
||||
@ -568,7 +580,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
(expo_inv_p, expo_inv_q)
|
||||
(shell_p.ContractedShellPair.center_ab,
|
||||
shell_q.ContractedShellPair.center_ab, center_pq)
|
||||
coef map_1d map_2d
|
||||
coef map_1d map_2d np nq
|
||||
in
|
||||
contracted_class.(i) <- contracted_class.(i) +. integral *. norm.(i)
|
||||
) class_indices
|
||||
|
||||
Loading…
Reference in New Issue
Block a user