minor modif

src/tc_bi_ortho/print_tc_var.irp.f

@@ -0,0 +1,20 @@
+program print_tc_var
+
+  BEGIN_DOC
+  ! TODO : Put the documentation of the program here
+  END_DOC
+
+  implicit none
+
+  print *, 'Hello world'
+  my_grid_becke = .True.
+  my_n_pt_r_grid = 30
+  my_n_pt_a_grid = 50
+  read_wf = .True.
+  touch read_wf
+  touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
+
+  call write_tc_var()
+
+end
+

src/tc_bi_ortho/tc_utils.irp.f

@@ -32,3 +32,29 @@ subroutine write_tc_energy()
 
 end
 
+! ---
+
+subroutine write_tc_var()
+
+  implicit none
+  integer          :: i, j, k
+  double precision :: hmono, htwoe, hthree, htot
+  double precision :: SIGMA_TC
+
+  do k = 1, n_states
+
+    SIGMA_TC = 0.d0
+    do j = 2, N_det
+      call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
+      SIGMA_TC = SIGMA_TC + htot * htot
+    enddo
+
+    print *, " state    : ", k
+    print *, " SIGMA_TC = ", SIGMA_TC
+
+  enddo
+
+end
+
+! ---
+

src/tc_scf/rh_tcscf_diis.irp.f

@@ -231,8 +231,7 @@ subroutine rh_tcscf_diis()
   ! ---
 
   print *, ' TCSCF DIIS converged !'
-  call print_energy_and_mos()
-
+  !call print_energy_and_mos()
   call write_time(6)
 
   deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)

src/tc_scf/routines_rotates.irp.f

@@ -46,6 +46,7 @@ end subroutine LTxR
 ! ---
 
 subroutine minimize_tc_orb_angles()
+
   BEGIN_DOC
   ! routine that minimizes the angle between left- and right-orbitals when degeneracies are found
   END_DOC
@@ -362,7 +363,7 @@ subroutine print_energy_and_mos()
   integer :: i
 
   print *, ' '
-  print *, ' TC energy = ', TC_HF_energy
+  print *, ' TC energy              = ', TC_HF_energy
   print *, ' TC SCF energy gradient = ', grad_non_hermit
   print *, ' Max angle Left/right   = ', max_angle_left_right
 

src/tc_scf/tc_scf.irp.f

@@ -54,7 +54,6 @@ program tc_scf
     endif
 
     call minimize_tc_orb_angles()
-    call print_energy_and_mos()
 
   endif