diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml index 2a51148..76b8e30 100644 --- a/Basis/TwoElectronRR.ml +++ b/Basis/TwoElectronRR.ml @@ -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 diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml index 6e5c8d4..c819929 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -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;