Minor modifs

data/ezfio_defaults

@@ -29,6 +29,11 @@ full_ci
   pt2_max                    1.e-4
   do_pt2_end                 True
 
+cassd  
+  n_det_max_cassd            10000
+  pt2_max                    1.e-4
+  do_pt2_end                 True
+                            
 hartree_fock
   n_it_scf_max               200
   thresh_scf                 1.e-10

src/Bitmask/bitmasks.irp.f

@@ -170,11 +170,12 @@ BEGIN_PROVIDER [ integer(bit_kind), reference_bitmask, (N_int,2,2,N_reference_bi
  PROVIDE ezfio_filename
 
  call ezfio_has_bitmasks_reference(exists)
+ print*,'exists = ',exists
  if (exists) then
    call ezfio_get_bitmasks_reference(reference_bitmask)
  else
-   reference_bitmask(:,:,s_hole ,1) = HF_bitmask
+   reference_bitmask(:,:,1,1) = HF_bitmask
-   reference_bitmask(:,:,s_part ,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
+   reference_bitmask(:,:,2,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
  endif
 
 END_PROVIDER

src/Bitmask/bitmasks_routines.irp.f

@@ -130,3 +130,17 @@ subroutine debug_det(string,Nint)
   print *,  trim(output(2))
 
 end
+
+subroutine print_det(string,Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer(bit_kind), intent(in) :: string(Nint,2)
+  character*(512) :: output(2)
+
+  call bitstring_to_str( output(1), string(1,1), Nint )
+  call bitstring_to_str( output(2), string(1,2), Nint )
+  print *,  trim(output(1))
+  print *,  trim(output(2))
+
+end

src/NEEDED_MODULES

@@ -1 +1,2 @@
-AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
+AOs BiInts Bitmask CASSD DDCI Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
+