LCPQ/QCaml
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Fixing bug on mac

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This commit is contained in:
Anthony Scemama 2020-01-17 11:25:45 +01:00
parent f865181e9e
commit a5bde36dcc
2 changed files with 11 additions and 11 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 =
match angMom with
| { Po.y=0 ; z=0 ; _ } -> Co.X
| { z=0 ; _ } -> Co.Y
| { Po.z=0 ; _ } -> Co.Y
| _ -> Co.Z
in

20
Basis/TwoElectronRRVectorized.ml
View File

@ -59,7 +59,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let get_xyz angMom =
match angMom with
| { Po.y=0 ; z=0 ; _ } -> Co.X
| { z=0 ; _ } -> Co.Y
| { Po.z=0 ; _ } -> Co.Y
| _ -> Co.Z
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)
in
match xyz with
| 0 -> Co.get X cpq;
| 1 -> Co.get Y cpq;
| _ -> Co.get Z cpq;
| 0 -> Co.(get X cpq);
| 1 -> Co.(get Y 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 =
expo_p_inv.(ab), expo_q_inv.(cd)
in
let x = (center_pq X).(ab).(cd)
and y = (center_pq Y).(ab).(cd)
and z = (center_pq Z).(ab).(cd)
let x = (center_pq Co.X).(ab).(cd)
and y = (center_pq Co.Y).(ab).(cd)
and z = (center_pq Co.Z).(ab).(cd)
in
let norm_pq_sq =
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
if monocentric then
begin
if ( ((1 land angMom_a.x + angMom_b.x + angMom_c.x + angMom_d.x) =1) ||
((1 land angMom_a.y + angMom_b.y + angMom_c.y + angMom_d.y) =1) ||
((1 land angMom_a.z + angMom_b.z + angMom_c.z + angMom_d.z) =1)
if ( ((1 land angMom_a.Powers.x + angMom_b.Powers.x + angMom_c.Powers.x + angMom_d.Powers.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.Powers.z + angMom_b.Powers.z + angMom_c.Powers.z + angMom_d.Powers.z) =1)
) then
raise NullQuartet
end;