From 877d1e621a092ea1474204f6e58ac98a1a31740a Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 27 Oct 2022 18:38:26 +0200 Subject: [PATCH] fixed stupid bug in angle --- src/bi_ortho_mos/overlap.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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