From e3d8e28e23a7c6b19cb52b0aa8b2af0739207f19 Mon Sep 17 00:00:00 2001
From: AbdAmmar <abd.ammar.phys@gmail.com>
Date: Thu, 18 May 2023 20:57:55 +0200
Subject: [PATCH] TC-SCF: no rotations for good angles

---
 src/tc_scf/rh_tcscf_diis.irp.f    |  2 +-
 src/tc_scf/rh_tcscf_simple.irp.f  |  2 +-
 src/tc_scf/routines_rotates.irp.f | 12 ++++++++----
 3 files changed, 10 insertions(+), 6 deletions(-)

diff --git a/src/tc_scf/rh_tcscf_diis.irp.f b/src/tc_scf/rh_tcscf_diis.irp.f
index 61355498..20260a95 100644
--- a/src/tc_scf/rh_tcscf_diis.irp.f
+++ b/src/tc_scf/rh_tcscf_diis.irp.f
@@ -236,7 +236,7 @@ subroutine rh_tcscf_diis()
   ! ---
 
   print *, ' TCSCF DIIS converged !'
-  !call print_energy_and_mos()
+  !call print_energy_and_mos(good_angles)
   call write_time(6)
 
   deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)
diff --git a/src/tc_scf/rh_tcscf_simple.irp.f b/src/tc_scf/rh_tcscf_simple.irp.f
index 30798e3d..0b79e8ea 100644
--- a/src/tc_scf/rh_tcscf_simple.irp.f
+++ b/src/tc_scf/rh_tcscf_simple.irp.f
@@ -119,7 +119,7 @@ subroutine rh_tcscf_simple()
   endif
 
   print *, ' TCSCF Simple converged !'
-  call print_energy_and_mos()
+  !call print_energy_and_mos(good_angles)
 
   deallocate(rho_old, rho_new)
 
diff --git a/src/tc_scf/routines_rotates.irp.f b/src/tc_scf/routines_rotates.irp.f
index 4ac66b5f..755c35b9 100644
--- a/src/tc_scf/routines_rotates.irp.f
+++ b/src/tc_scf/routines_rotates.irp.f
@@ -59,7 +59,7 @@ subroutine minimize_tc_orb_angles()
   good_angles = .False.
   thr_deg = thr_degen_tc
 
-  call print_energy_and_mos()
+  call print_energy_and_mos(good_angles)
 
   print *, ' Minimizing the angles between the TC orbitals'
   i = 1
@@ -78,7 +78,7 @@ subroutine minimize_tc_orb_angles()
   print *, ' Converged ANGLES MINIMIZATION !!'
 
   call print_angles_tc()
-  call print_energy_and_mos()
+  call print_energy_and_mos(good_angles)
 
 end
 
@@ -386,10 +386,11 @@ end
 
 ! ---
 
-subroutine print_energy_and_mos()
+subroutine print_energy_and_mos(good_angles)
 
   implicit none
-  integer :: i
+  logical, intent(out) :: good_angles
+  integer              :: i
 
   print *, ' '
   print *, ' TC energy              = ', TC_HF_energy
@@ -398,10 +399,13 @@ subroutine print_energy_and_mos()
 
   if(max_angle_left_right .lt. 45.d0) then
     print *, ' Maximum angle BELOW 45 degrees, everthing is OK !'
+    good_angles = .true.
   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 ...'
+    good_angles = .false.
   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 ...'
+    good_angles = .false.
   endif
 
   print *, ' Diag Fock elem, product of left/right norm, angle left/right '