From 8cefe6eb441ee16e2710064ed38d11779dbc7d26 Mon Sep 17 00:00:00 2001
From: Abdallah Ammar <abd.ammar.phys@gmail.com>
Date: Sat, 13 May 2023 12:18:36 +0200
Subject: [PATCH] save tc coef

---
 src/tc_bi_ortho/tc_h_eigvectors.irp.f  | 20 ++++++++++++++++++++
 src/tc_scf/rotate_tcscf_orbitals.irp.f |  3 ++-
 2 files changed, 22 insertions(+), 1 deletion(-)

diff --git a/src/tc_bi_ortho/tc_h_eigvectors.irp.f b/src/tc_bi_ortho/tc_h_eigvectors.irp.f
index 3140d229..a83d6cd0 100644
--- a/src/tc_bi_ortho/tc_h_eigvectors.irp.f
+++ b/src/tc_bi_ortho/tc_h_eigvectors.irp.f
@@ -298,6 +298,26 @@ end
     print*,' <S2>     = ', s2_eigvec_tc_bi_orth(i)
   enddo
 
+  double precision, allocatable :: buffer(:,:)
+  allocate(buffer(N_det,N_states))
+  do k = 1, N_states
+    do i = 1, N_det
+      psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
+      buffer(i,k) = leigvec_tc_bi_orth(i,k)
+    enddo
+  enddo
+  TOUCH psi_l_coef_bi_ortho
+  call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
+  do k = 1, N_states
+    do i = 1, N_det
+      psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
+      buffer(i,k) = reigvec_tc_bi_orth(i,k)
+    enddo
+  enddo
+  TOUCH psi_r_coef_bi_ortho
+  call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
+  deallocate(buffer)
+
 END_PROVIDER 
 
 
diff --git a/src/tc_scf/rotate_tcscf_orbitals.irp.f b/src/tc_scf/rotate_tcscf_orbitals.irp.f
index 31999c18..2567faf0 100644
--- a/src/tc_scf/rotate_tcscf_orbitals.irp.f
+++ b/src/tc_scf/rotate_tcscf_orbitals.irp.f
@@ -17,7 +17,8 @@ program rotate_tcscf_orbitals
   bi_ortho = .True.
   touch bi_ortho
 
-  call maximize_overlap()
+  call minimize_tc_orb_angles()
+  !call maximize_overlap()
 
 end