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Removed TRR
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@ -159,7 +159,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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in Zmap.add map_2d key result;
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result
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(*
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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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@ -218,11 +218,14 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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*)
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in
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let vrr a c =
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(vrr a c).(0)
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(*
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if maxm < 10 then (vrr a c).(0) else trr a c
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*)
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in
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@ -238,7 +241,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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if (abs_float f2 < cutoff) then v1 else
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let v2 = vrr angMom_a angMom_c in
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v1 +. f2 *. v2
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| 0 -> trr angMom_a angMom_c
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| 0 -> vrr angMom_a angMom_c
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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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@ -329,6 +329,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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result
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(*
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and trr_v angMom_a angMom_c =
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match (angMom_a.tot, angMom_c.tot) with
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@ -455,6 +456,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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Zmap.add map_2d.(0) key result;
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result
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*)
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in
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let sum matrix =
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@ -463,8 +465,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let vrr_v a b =
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let v =
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vrr_v 0 a b
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(*
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if Array.length zero_m_array < 10 then vrr_v 0 a b
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else trr_v a b
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*)
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in
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match v with
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| None -> 0.
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