From bc1957c45af8fb56687aba4b101c5f99a619e5a6 Mon Sep 17 00:00:00 2001
From: AbdAmmar <abd.ammar.phys@gmail.com>
Date: Thu, 28 Dec 2023 17:11:22 +0100
Subject: [PATCH] print angles for tc-scf

---
 plugins/local/non_h_ints_mu/tc_integ_an.irp.f | 16 ++++++++--------
 plugins/local/non_hermit_dav/biorthog.irp.f   |  8 ++++----
 plugins/local/tc_scf/tc_scf.irp.f             | 13 ++++++++++++-
 3 files changed, 24 insertions(+), 13 deletions(-)

diff --git a/plugins/local/non_h_ints_mu/tc_integ_an.irp.f b/plugins/local/non_h_ints_mu/tc_integ_an.irp.f
index a6459761..a69b2a74 100644
--- a/plugins/local/non_h_ints_mu/tc_integ_an.irp.f
+++ b/plugins/local/non_h_ints_mu/tc_integ_an.irp.f
@@ -106,11 +106,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
 
     elseif(j1b_type .ge. 100) then
   
-!     PROVIDE int2_grad1_u12_ao_num
-!     int2_grad1_u12_ao = int2_grad1_u12_ao_num
+      PROVIDE int2_grad1_u12_ao_num
+      int2_grad1_u12_ao = int2_grad1_u12_ao_num
 
-      PROVIDE int2_grad1_u12_ao_num_1shot
-      int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
+      !PROVIDE int2_grad1_u12_ao_num_1shot
+      !int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
 
     else
 
@@ -225,11 +225,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
 
   elseif(j1b_type .ge. 100) then
 
- !  PROVIDE int2_grad1_u12_square_ao_num
- !  int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
+    PROVIDE int2_grad1_u12_square_ao_num
+    int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
 
-    PROVIDE int2_grad1_u12_square_ao_num_1shot
-    int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
+    !PROVIDE int2_grad1_u12_square_ao_num_1shot
+    !int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
 
   else
 
diff --git a/plugins/local/non_hermit_dav/biorthog.irp.f b/plugins/local/non_hermit_dav/biorthog.irp.f
index 3d8de028..ab12150f 100644
--- a/plugins/local/non_hermit_dav/biorthog.irp.f
+++ b/plugins/local/non_hermit_dav/biorthog.irp.f
@@ -306,11 +306,11 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
 
 
 
-  print *, ' '
-  print *, ' eigenvalues'
+  !print *, ' '
+  !print *, ' eigenvalues'
   i = 1
   do while(i .le. n)
-    write(*, '(I3,X,1000(F16.10,X))')i, WR(i), WI(i)
+    !write(*, '(I3,X,1000(F16.10,X))')i, WR(i), WI(i)
    if(.false.)then
     if(WI(i).ne.0.d0)then
      print*,'*****************'
@@ -401,7 +401,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
   !thr    = 100d0
   thr    = Im_thresh_tcscf
   do i = 1, n
-    print*, 'Re(i) + Im(i)', WR(i), WI(i)
+    !print*, 'Re(i) + Im(i)', WR(i), WI(i)
     if(dabs(WI(i)) .lt. thr) then
       n_good += 1
     else
diff --git a/plugins/local/tc_scf/tc_scf.irp.f b/plugins/local/tc_scf/tc_scf.irp.f
index 22f66484..fb86a752 100644
--- a/plugins/local/tc_scf/tc_scf.irp.f
+++ b/plugins/local/tc_scf/tc_scf.irp.f
@@ -7,6 +7,8 @@ program tc_scf
   END_DOC
 
   implicit none
+  integer :: i
+  logical :: good_angles
 
   write(json_unit,json_array_open_fmt) 'tc-scf'
 
@@ -69,7 +71,16 @@ program tc_scf
       stop
     endif
 
-    call minimize_tc_orb_angles()
+    PROVIDE Fock_matrix_tc_diag_mo_tot
+    print*, ' Eigenvalues:' 
+    do i = 1, mo_num
+      print*, i, Fock_matrix_tc_diag_mo_tot(i)
+    enddo
+
+    ! TODO 
+    ! rotate angles in separate code only if necessary
+    !call minimize_tc_orb_angles()
+    call print_energy_and_mos(good_angles)
 
   endif