mirror of https://gitlab.com/scemama/QCaml.git
Introduced TRR
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@ -15,19 +15,23 @@ let rec hvrr_two_e (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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map_1d map_2d map_1d' map_2d'
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(center_pa, center_qc)
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map_1d map_2d
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=
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(* Swap electrons 1 and 2 so that the max angular momentum is on 1 *)
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(*
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if angMom_a.tot + angMom_b.tot < angMom_c.tot + angMom_d.tot then
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hvrr_two_e (angMom_c, angMom_d, angMom_a, angMom_b)
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zero_m_array
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(expo_d, expo_b)
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(expo_inv_q, expo_inv_p)
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(center_cd, center_ab, (Coordinate.neg center_pq) )
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map_1d' map_2d' map_1d map_2d
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(center_qc, center_pa)
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map_1d map_2d
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else
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*)
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let maxm = angMom_a.tot + angMom_b.tot + angMom_c.tot + angMom_d.tot in
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let maxsze = maxm+1 in
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@ -98,9 +102,9 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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try Zmap.find map_2d key with
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| Not_found ->
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let result =
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(* Invariant : angMom_c.tot > 0 so cm.tot >= 0 *)
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let xyz = get_xyz angMom_c in
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let cm = Powers.decr xyz angMom_c in
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(* angMom_c.tot > 0 so cm.tot >= 0 *)
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let xyz = get_xyz angMom_c in
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let cm = Powers.decr xyz angMom_c in
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let cmxyz = Powers.get xyz cm in
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let axyz = Powers.get xyz angMom_a in
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@ -162,19 +166,65 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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and trr angMom_a angMom_c =
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match (angMom_a.tot, angMom_c.tot) with
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| (i,0) -> if (i>0) then vrr0 angMom_a
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else zero_m_array
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| (i,0) -> if (i>0) then (vrr0 angMom_a).(0)
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else zero_m_array.(0)
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| (_,_) ->
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(*
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let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c)) in
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try Zmap.find map_2d key with
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| Not_found ->
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*)
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let result =
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let xyz = get_xyz angMom_c in
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let cm = Powers.decr xyz angMom_c in
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let cmxyz = Powers.get xyz cm in
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let axyz = Powers.get xyz angMom_a in
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*)
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let xyz = get_xyz angMom_c in
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let axyz = Powers.get xyz angMom_a in
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let cm = Powers.decr xyz angMom_c in
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let cmxyz = Powers.get xyz cm in
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let expo_inv_q_over_p = expo_inv_q /. expo_inv_p in
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let f =
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Coordinate.get xyz center_qc +. expo_inv_q_over_p *.
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(Coordinate.get xyz center_pa)
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in
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let result =
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if abs_float f < cutoff then 0. else
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let v1 = trr angMom_a cm in
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f *. v1
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in
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let result =
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if axyz < 1 then result else
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let f = 0.5 *. (float_of_int axyz) *. expo_inv_q in
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if abs_float f < cutoff then result else
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let am = Powers.decr xyz angMom_a in
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let v2 = trr am cm in
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result +. f *. v2
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in
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let result =
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if cmxyz < 1 then result else
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let f = 0.5 *. (float_of_int cmxyz) *. expo_inv_q in
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if abs_float f < cutoff then 0. else
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let cmm = Powers.decr xyz cm in
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let v3 = trr angMom_a cmm in
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result +. f *. v3
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in
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let result =
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if cmxyz < 0 then result else
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let f = -. expo_inv_q_over_p in
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let ap = Powers.incr xyz angMom_a in
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let v4 = trr ap cm in
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result +. v4 *. f
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in
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result
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in
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(*
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Zmap.add map_2d key result;
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*)
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result
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*)
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@ -183,7 +233,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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and hrr0 angMom_a angMom_b angMom_c =
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match angMom_b.tot with
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| 0 -> (vrr angMom_a angMom_c).(0)
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| 1 ->
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let xyz = get_xyz angMom_b in
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let ap = Powers.incr xyz angMom_a in
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@ -192,6 +241,10 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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if (abs_float f2 < cutoff) then v1.(0) else
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let v2 = vrr angMom_a angMom_c in
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v1.(0) +. f2 *. v2.(0)
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| 0 -> (vrr angMom_a angMom_c).(0)
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(*
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| 0 -> trr angMom_a angMom_c
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*)
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| _ ->
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let xyz = get_xyz angMom_b in
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let bxyz = Powers.get xyz angMom_b in
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@ -212,6 +265,9 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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| (_,0) ->
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if (angMom_b.tot = 0) then
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(vrr angMom_a angMom_c).(0)
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(*
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trr angMom_a angMom_c
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*)
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else
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hrr0 angMom_a angMom_b angMom_c
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@ -306,8 +362,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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let d = shell_q.ContractedShellPair.shell_pairs.(cd).ShellPair.j in
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let map_1d = Zmap.create (4*maxm) in
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let map_2d = Zmap.create (Array.length class_indices) in
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let map_1d' = Zmap.create (4*maxm) in
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let map_2d' = Zmap.create (Array.length class_indices) in
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let norm_coef_scale =
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Array.to_list norm_coef_scale_p
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|> List.map (fun v1 ->
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@ -361,6 +415,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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let norm = norm_coef_scale.(i) in
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let coef_prod = coef_prod *. norm in
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let integral =
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hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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zero_m_array
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@ -368,7 +423,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(shell_p.ContractedShellPair.expo_inv.(ab),
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shell_q.ContractedShellPair.expo_inv.(cd) )
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(sp.(ab).ShellPair.center_ab, sq.(cd).ShellPair.center_ab, center_pq)
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map_1d map_2d map_1d' map_2d'
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(sp.(ab).ShellPair.center_a , sq.(cd).ShellPair.center_a)
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map_1d map_2d
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in
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contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
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with NullQuartet -> ()
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