From 41d8fa2f0efb5183318a8109b1f3601e680120c7 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 27 Oct 2022 14:08:41 +0200 Subject: [PATCH] minor modifs --- src/tc_scf/routines_rotates.irp.f | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/tc_scf/routines_rotates.irp.f b/src/tc_scf/routines_rotates.irp.f index c1cfba9f..69f1e96d 100644 --- a/src/tc_scf/routines_rotates.irp.f +++ b/src/tc_scf/routines_rotates.irp.f @@ -240,6 +240,13 @@ subroutine print_energy_and_mos print*,'TC energy = ', TC_HF_energy print*,'TC SCF energy gradient = ',grad_non_hermit print*,'Max angle Left/right = ',max_angle_left_right + if(max_angle_left_right.lt.45.d0)then + print*,'Maximum angle BELOW 45 degrees, everthing is OK !' + else if(max_angle_left_right.gt.45.d0.and.max_angle_left_right.lt.75.d0)then + print*,'Maximum angle between 45 and 75 degrees, this is not the best for TC-CI calculations ...' + else if(max_angle_left_right.gt.75.d0)then + print*,'Maximum angle between ABOVE 75 degrees, YOU WILL CERTAINLY FIND TROUBLES IN TC-CI calculations ...' + endif print*,'Diag Fock elem, product of left/right norm, angle left/right ' do i = 1, mo_num write(*,'(I3,X,100(F16.10,X))')i,Fock_matrix_tc_mo_tot(i,i),overlap_mo_l(i,i)*overlap_mo_r(i,i),angle_left_right(i)