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Revert changes + make clean
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@ -64,7 +64,7 @@ let rec hvrr_two_e
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let get_xyz angMom =
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match angMom with
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| { Po.y=0 ; z=0 ; _ } -> Co.X
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| { Po.z=0 ; _ } -> Co.Y
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| { z=0 ; _ } -> Co.Y
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| _ -> Co.Z
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in
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@ -59,7 +59,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let get_xyz angMom =
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match angMom with
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| { Po.y=0 ; z=0 ; _ } -> Co.X
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| { Po.z=0 ; _ } -> Co.Y
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| { z=0 ; _ } -> Co.Y
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| _ -> Co.Z
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in
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@ -700,9 +700,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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Co.(Psp.center shell_ab |- Psp.center shell_cd)
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in
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match xyz with
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| 0 -> Co.(get X cpq);
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| 1 -> Co.(get Y cpq);
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| _ -> Co.(get Z cpq);
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| 0 -> Co.get X cpq;
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| 1 -> Co.get Y cpq;
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| _ -> Co.get Z cpq;
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)
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)
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)
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@ -777,9 +777,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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let expo_p_inv, expo_q_inv =
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expo_p_inv.(ab), expo_q_inv.(cd)
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in
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let x = (center_pq Co.X).(ab).(cd)
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and y = (center_pq Co.Y).(ab).(cd)
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and z = (center_pq Co.Z).(ab).(cd)
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let x = (center_pq X).(ab).(cd)
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and y = (center_pq Y).(ab).(cd)
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and z = (center_pq Z).(ab).(cd)
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in
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let norm_pq_sq =
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x *. x +. y *. y +. z *. z
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@ -821,9 +821,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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try
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if monocentric then
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begin
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if ( ((1 land angMom_a.Powers.x + angMom_b.Powers.x + angMom_c.Powers.x + angMom_d.Powers.x) =1) ||
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((1 land angMom_a.Powers.y + angMom_b.Powers.y + angMom_c.Powers.y + angMom_d.Powers.y) =1) ||
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((1 land angMom_a.Powers.z + angMom_b.Powers.z + angMom_c.Powers.z + angMom_d.Powers.z) =1)
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if ( ((1 land angMom_a.x + angMom_b.x + angMom_c.x + angMom_d.x) =1) ||
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((1 land angMom_a.y + angMom_b.y + angMom_c.y + angMom_d.y) =1) ||
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((1 land angMom_a.z + angMom_b.z + angMom_c.z + angMom_d.z) =1)
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) then
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raise NullQuartet
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end;
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@ -53,7 +53,7 @@ doc: QCaml.odocl
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$(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS)
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clean:
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rm -f QCaml.odocl && $(OCAMLBUILD) -clean
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rm -f QCaml.odocl *.byte *.native && $(OCAMLBUILD) -clean
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debug: run_integrals.native
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./debug.sh
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