working on casscf

src/casscf/casscf.irp.f

@@ -78,8 +78,6 @@ program casscf
      enddo
     endif
   endif
-  generators_type = "CAS"
-  touch generators_type
   read_wf = .False.
   touch read_wf 
   pt2_max = 0.015d0

src/casscf/cipsi_routines.irp.f

@@ -19,6 +19,9 @@ subroutine run_cipsi_scf
     print*,''
     call write_int(6,iteration,'CI STEP OF THE ITERATION = ')
     call write_double(6,pt2_max,'PT2 MAX = ')
+   !call cisd_guess_wf
+    generators_type = "CAS"
+    touch generators_type
     call run_stochastic_cipsi
     call change_orb_cipsi(converged,iteration,energy)
     if(iteration.gt.n_it_scf_max.and..not.converged)then

src/casscf/cisd_routine.irp.f

@@ -14,6 +14,22 @@ subroutine cisd_scf_iteration(converged,iteration,energy,thr)
  call change_orb_cisd(converged,iteration,energy,thr)
 end
 
+
+subroutine cisd_guess_wf
+ implicit none 
+ call only_act_bitmask
+ N_det = N_det_generators
+ psi_coef = psi_coef_generators
+ psi_det  = psi_det_generators
+ touch  N_det psi_coef psi_det
+ generators_type = "HF"
+ touch generators_type
+ call run_cisd
+ touch N_det psi_coef psi_det psi_coef_sorted psi_det_sorted
+end
+
+
+
 subroutine change_orb_cisd(converged,iteration,energy,thr)
  implicit none 
  double precision, intent(in) :: thr

src/casscf/densities.irp.f

@@ -56,7 +56,8 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
       uu = list_act(u)
       do t = 1, n_act_orb
        tt = list_act(t)
-       P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
+!      P0tuvx(t,u,v,x) = state_av_act_two_rdm_openmp_spin_trace_mo(t,v,u,x)
+       P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
       enddo
      enddo 
     enddo