LCPQ/QCaml
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Revert changes + make clean

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This commit is contained in:
Anthony Scemama 2020-01-20 09:42:16 +01:00
parent a5bde36dcc
commit 3991f7e212
3 changed files with 12 additions and 12 deletions
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2
Basis/TwoElectronRR.ml
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@ -64,7 +64,7 @@ let rec hvrr_two_e
let get_xyz angMom = let get_xyz angMom =
match angMom with match angMom with
| { Po.y=0 ; z=0 ; _ } -> Co.X | { Po.y=0 ; z=0 ; _ } -> Co.X
| { Po.z=0 ; _ } -> Co.Y | { z=0 ; _ } -> Co.Y
| _ -> Co.Z | _ -> Co.Z
in in

20
Basis/TwoElectronRRVectorized.ml
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@ -59,7 +59,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let get_xyz angMom = let get_xyz angMom =
match angMom with match angMom with
| { Po.y=0 ; z=0 ; _ } -> Co.X | { Po.y=0 ; z=0 ; _ } -> Co.X
| { Po.z=0 ; _ } -> Co.Y | { z=0 ; _ } -> Co.Y
| _ -> Co.Z | _ -> Co.Z
in in
@ -700,9 +700,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
Co.(Psp.center shell_ab |- Psp.center shell_cd) Co.(Psp.center shell_ab |- Psp.center shell_cd)
in in
match xyz with match xyz with
| 0 -> Co.(get X cpq); | 0 -> Co.get X cpq;
| 1 -> Co.(get Y cpq); | 1 -> Co.get Y cpq;
| _ -> Co.(get Z cpq); | _ -> Co.get Z cpq;
) )
) )
) )
@ -777,9 +777,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let expo_p_inv, expo_q_inv = let expo_p_inv, expo_q_inv =
expo_p_inv.(ab), expo_q_inv.(cd) expo_p_inv.(ab), expo_q_inv.(cd)
in in
let x = (center_pq Co.X).(ab).(cd) let x = (center_pq X).(ab).(cd)
and y = (center_pq Co.Y).(ab).(cd) and y = (center_pq Y).(ab).(cd)
and z = (center_pq Co.Z).(ab).(cd) and z = (center_pq Z).(ab).(cd)
in in
let norm_pq_sq = let norm_pq_sq =
x *. x +. y *. y +. z *. z x *. x +. y *. y +. z *. z
@ -821,9 +821,9 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
try try
if monocentric then if monocentric then
begin begin
if ( ((1 land angMom_a.Powers.x + angMom_b.Powers.x + angMom_c.Powers.x + angMom_d.Powers.x) =1) || if ( ((1 land angMom_a.x + angMom_b.x + angMom_c.x + angMom_d.x) =1) ||
((1 land angMom_a.Powers.y + angMom_b.Powers.y + angMom_c.Powers.y + angMom_d.Powers.y) =1) || ((1 land angMom_a.y + angMom_b.y + angMom_c.y + angMom_d.y) =1) ||
((1 land angMom_a.Powers.z + angMom_b.Powers.z + angMom_c.Powers.z + angMom_d.Powers.z) =1) ((1 land angMom_a.z + angMom_b.z + angMom_c.z + angMom_d.z) =1)
) then ) then
raise NullQuartet raise NullQuartet
end; end;

2
Makefile.include
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@ -53,7 +53,7 @@ doc: QCaml.odocl
$(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS) $(OCAMLBUILD) -ocamlc ocamlcp $*.byte -use-ocamlfind $(PKGS)
clean: clean:
rm -f QCaml.odocl && $(OCAMLBUILD) -clean rm -f QCaml.odocl *.byte *.native && $(OCAMLBUILD) -clean
debug: run_integrals.native debug: run_integrals.native
./debug.sh ./debug.sh