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Removed TRR
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@ -3,9 +3,6 @@ open Constants
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exception Null_contribution
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exception Null_contribution
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(** Array of shell pairs obtained from combining two contracted shells. The
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two integers correspond to the indices of the combined shells.
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*)
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type t =
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type t =
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{
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{
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shell_a : Contracted_shell.t;
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shell_a : Contracted_shell.t;
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@ -45,9 +45,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| Not_found ->
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| Not_found ->
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let result =
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let result =
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let xyz = get_xyz angMom_a in
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let xyz = get_xyz angMom_a in
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let am = Powers.decr xyz angMom_a in
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let am = Powers.decr xyz angMom_a in
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let cab = Coordinate.get xyz center_ab in
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let cab = Coordinate.get xyz center_ab in
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let p0 = vrr0_v (m+1) am in
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let p0 = vrr0_v (m+1) am in
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let result = Array.make_matrix np nq 0. in
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let result = Array.make_matrix np nq 0. in
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begin
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begin
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@ -328,7 +328,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in Zmap.add map_2d.(m) key result;
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in Zmap.add map_2d.(m) key result;
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result
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result
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(*
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and trr_v angMom_a angMom_c =
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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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match (angMom_a.tot, angMom_c.tot) with
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@ -453,6 +453,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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in
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Zmap.add map_2d.(0) key result;
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Zmap.add map_2d.(0) key result;
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result
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result
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*)
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in
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in
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let sum matrix =
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let sum matrix =
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@ -461,8 +462,13 @@ 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 vrr_v a b =
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let v =
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let v =
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if Array.length zero_m_array < 6 then vrr_v 0 a b
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(*
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if Array.length zero_m_array < 10 then
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*)
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vrr_v 0 a b
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(*
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else trr_v a b
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else trr_v a b
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*)
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in
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in
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match v with
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match v with
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| None -> 0.
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| None -> 0.
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@ -12,6 +12,11 @@ type t = {
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}
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}
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let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
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let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
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(* Tune Garbage Collector *)
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let gc = Gc.get () in
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Gc.set { gc with space_overhead = 1000 };
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let electrons =
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let electrons =
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Electrons.make ~multiplicity ~charge nuclei
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Electrons.make ~multiplicity ~charge nuclei
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in
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in
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@ -13,8 +13,6 @@ let speclist = [
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]
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]
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let run ~out =
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let run ~out =
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let gc = Gc.get () in
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Gc.set { gc with space_overhead = 1000 };
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let out_file =
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let out_file =
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match out with
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match out with
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| None -> raise (Invalid_argument "Output file should be specified with -o")
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| None -> raise (Invalid_argument "Output file should be specified with -o")
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