diff --git a/src/bi_ortho_mos/overlap.irp.f b/src/bi_ortho_mos/overlap.irp.f index 9a3e69a3..09cec15f 100644 --- a/src/bi_ortho_mos/overlap.irp.f +++ b/src/bi_ortho_mos/overlap.irp.f @@ -135,7 +135,7 @@ END_PROVIDER angle_left_right(i) = dacos(arg) * 180.d0/dacos(-1.d0) enddo double precision :: angle(mo_num) - angle(1:mo_num) = dabs(angle_left_right(i)) + angle(1:mo_num) = dabs(angle_left_right(1:mo_num)) max_angle_left_right = maxval(angle) END_PROVIDER