Fixed CISD

ocaml/qp_set_mo_class.ml

@@ -203,6 +203,18 @@ let set ~core ~inact ~act ~virt ~del =
 
 
 let get () =
+
+  let data =
+    match Input.Electrons.read () with
+    | None -> failwith "Unable to read electrons"
+    | Some x -> x
+  in
+  let elec_alpha_num = 
+    Elec_alpha_number.to_int data.Input.Electrons.elec_alpha_num
+  and elec_beta_num = 
+    Elec_beta_number.to_int data.Input.Electrons.elec_beta_num
+  in
+
   let data =
     match Input.Mo_basis.read () with
     | None -> failwith "Unable to read MOs"
@@ -213,11 +225,13 @@ let get () =
     MO_number.to_int data.Input.Mo_basis.mo_tot_num
   in
 
+
   let n_int =
     try  N_int_number.of_int (Ezfio.get_determinants_n_int ())
     with _ -> Bitlist.n_int_of_mo_tot_num mo_tot_num 
   in
 
+  Printf.printf "Electrons: %d %d\n" elec_alpha_num elec_beta_num;
   Printf.printf "MO  : %d\n" mo_tot_num;
   Printf.printf "n_int: %d\n" (N_int_number.to_int n_int);
 

plugins/CISD/cisd.irp.f

@@ -13,10 +13,8 @@ program cisd
    print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
   enddo
 
-  call save_wavefunction
   call ezfio_set_cisd_energy(CI_energy(1))
-! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
-! do i = 1, N_states
-!  print*,'eigvalues(i) = ',eigvalues(i)
-! enddo
+  psi_coef = ci_eigenvectors
+  SOFT_TOUCH psi_coef
+  call save_wavefunction
 end