MRPT2 new with separated classes

plugins/MRPT_Utils/H_apply.irp.f

@@ -21,6 +21,167 @@ s.data["generate_psi_guess"] = ""
 s.data["size_max"] = "3072"
 print s
 
+s = H_apply("mrpt_1h")
+s.filter_only_1h()
+s.data["parameters"] = ", delta_ij_, Ndet"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
+s.data["params_post"] += ", delta_ij_, Ndet"
+s.data["params_main"] += "delta_ij_,  Ndet"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
+s = H_apply("mrpt_1p")
+s.filter_only_1p()
+s.data["parameters"] = ", delta_ij_, Ndet"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
+s.data["params_post"] += ", delta_ij_, Ndet"
+s.data["params_main"] += "delta_ij_,  Ndet"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
+s = H_apply("mrpt_1h1p")
+s.filter_only_1h1p()
+s.data["parameters"] = ", delta_ij_, Ndet"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
+s.data["params_post"] += ", delta_ij_, Ndet"
+s.data["params_main"] += "delta_ij_,  Ndet"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
+s = H_apply("mrpt_2p")
+s.filter_only_2p()
+s.data["parameters"] = ", delta_ij_, Ndet"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
+s.data["params_post"] += ", delta_ij_, Ndet"
+s.data["params_main"] += "delta_ij_,  Ndet"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
+s = H_apply("mrpt_2h")
+s.filter_only_2h()
+s.data["parameters"] = ", delta_ij_, Ndet"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
+s.data["params_post"] += ", delta_ij_, Ndet"
+s.data["params_main"] += "delta_ij_,  Ndet"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
+
+s = H_apply("mrpt_1h2p")
+s.filter_only_1h2p()
+s.data["parameters"] = ", delta_ij_, Ndet"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
+s.data["params_post"] += ", delta_ij_, Ndet"
+s.data["params_main"] += "delta_ij_,  Ndet"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
+s = H_apply("mrpt_2h1p")
+s.filter_only_2h1p()
+s.data["parameters"] = ", delta_ij_, Ndet"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
+s.data["params_post"] += ", delta_ij_, Ndet"
+s.data["params_main"] += "delta_ij_,  Ndet"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
+s = H_apply("mrpt_2h2p")
+s.filter_only_2h2p()
+s.data["parameters"] = ", delta_ij_, Ndet"
+s.data["declarations"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["keys_work"] = "call mrpt_dress(delta_ij_,Ndet,i_generator,key_idx,keys_out,N_int,iproc,key_mask)"
+s.data["params_post"] += ", delta_ij_, Ndet"
+s.data["params_main"] += "delta_ij_,  Ndet"
+s.data["decls_main"] += """
+    integer, intent(in) :: Ndet
+    double precision, intent(in) :: delta_ij_(Ndet,Ndet,*)
+"""
+s.data["finalization"] = ""
+s.data["copy_buffer"] = ""
+s.data["generate_psi_guess"] = ""
+s.data["size_max"] = "3072"
+print s
+
 
 END_SHELL
 

plugins/MRPT_Utils/MRPT_Utils.main.irp.f

@@ -18,6 +18,8 @@ subroutine routine_3
  print *,  'PT2      = ', second_order_pt_new(1)
  print *,  'E        = ', CI_energy
  print *,  'E+PT2    = ', CI_energy+second_order_pt_new(1)
+ print *,'****** DIAGONALIZATION OF DRESSED MATRIX ******'
+ print *,  'E dressed= ', CI_dressed_pt2_new_energy(1)
 
 end
 

plugins/MRPT_Utils/fock_like_operators.irp.f

@@ -127,7 +127,6 @@
   enddo
   fock_virt_from_act(i_virt_orb,1) = accu_coulomb + accu_exchange(1) 
   fock_virt_from_act(i_virt_orb,2) = accu_coulomb + accu_exchange(2) 
-  print*, fock_virt_from_act(i_virt_orb,1) ,  fock_virt_from_act(i_virt_orb,2)
  enddo
  END_PROVIDER
 
@@ -160,7 +159,6 @@
   fock_virt_total(i_virt_orb,1) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,1)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
   fock_virt_total(i_virt_orb,2) = fock_virt_from_core_inact(i_virt_orb) + fock_virt_from_act(i_virt_orb,2)+ mo_mono_elec_integral(i_virt_orb,i_virt_orb)
   fock_virt_total_spin_trace(i_virt_orb) = 0.5d0 * ( fock_virt_total(i_virt_orb,1) + fock_virt_total(i_virt_orb,2) )
-  print*, fock_virt_total_spin_trace(i_virt_orb)
  enddo
  END_PROVIDER
 

plugins/MRPT_Utils/mrpt_dress.irp.f

@@ -71,12 +71,17 @@ subroutine mrpt_dress(delta_ij_,  Ndet,i_generator,n_selected,det_buffer,Nint,ip
       idx_alpha(j) = idx_miniList(idx_alpha(j))
     enddo
      
+!   double precision :: ihpsi0,coef_pert
+!   ihpsi0 = 0.d0
+!   coef_pert = 0.d0
     do i = 1,idx_alpha(0)
       index_i = idx_alpha(i)
       call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),delta_e_final)
       call i_h_j(tq(1,1,i_alpha),psi_det(1,1,index_i),Nint,hialpha)
       delta_e_array(index_i) = 1.d0/delta_e_final
       hij_array(index_i) = hialpha
+   !  ihpsi0 += hialpha * psi_coef(index_i,1) 
+   !  coef_pert += hialpha * psi_coef(index_i,1) *  delta_e_array(index_i)
     enddo
     
     do i=1,idx_alpha(0)

plugins/MRPT_Utils/mrpt_utils.irp.f

@@ -1,22 +1,317 @@
 
  BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
 &BEGIN_PROVIDER [ double precision, second_order_pt_new, (N_states) ]
+&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h, (N_states) ]
+&BEGIN_PROVIDER [ double precision, second_order_pt_new_1p, (N_states) ]
+&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h1p, (N_states) ]
+&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h, (N_states) ]
+&BEGIN_PROVIDER [ double precision, second_order_pt_new_2p, (N_states) ]
+&BEGIN_PROVIDER [ double precision, second_order_pt_new_1h2p, (N_states) ]
+&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h1p, (N_states) ]
+&BEGIN_PROVIDER [ double precision, second_order_pt_new_2h2p, (N_states) ]
  implicit none
  BEGIN_DOC
  ! Dressing matrix in N_det basis
  END_DOC
  integer :: i,j,m
- delta_ij = 0.d0
- call H_apply_mrpt(delta_ij,N_det)
  double precision :: accu
+ double precision, allocatable :: delta_ij_tmp(:,:,:)
+
+
+ delta_ij = 0.d0
+
+ allocate (delta_ij_tmp(N_det,N_det,N_states))
+
+
+ ! 1h 
+ delta_ij_tmp = 0.d0
+ call H_apply_mrpt_1h(delta_ij_tmp,N_det)
  accu = 0.d0
  do i = 1, N_det
   do j = 1, N_det
-   accu += delta_ij(i,j,1) * psi_coef(i,1) * psi_coef(j,1)
+   accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+   delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
   enddo
-  write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
  enddo
- print*, 'accu = ',accu
+ print*, '1h   = ',accu
+ second_order_pt_new_1h(1) = accu
+ 
+ ! 1p 
+ delta_ij_tmp = 0.d0
+ call H_apply_mrpt_1p(delta_ij_tmp,N_det)
+ accu = 0.d0
+ do i = 1, N_det
+  do j = 1, N_det
+   accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+   delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
+  enddo
+ enddo
+ print*, '1p   = ',accu
+ second_order_pt_new_1p(1) = accu
+
+ ! 1h1p 
+ delta_ij_tmp = 0.d0
+ call H_apply_mrpt_1h1p(delta_ij_tmp,N_det)
+ accu = 0.d0
+ do i = 1, N_det
+  do j = 1, N_det
+   accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+   delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
+  enddo
+ enddo
+ print*, '1h1p = ',accu
+ second_order_pt_new_1h1p(1) = accu
+
+ ! 2h   
+ delta_ij_tmp = 0.d0
+ call H_apply_mrpt_2h(delta_ij_tmp,N_det)
+ accu = 0.d0
+ do i = 1, N_det
+  do j = 1, N_det
+   accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+   delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
+  enddo
+ enddo
+ print*, '2h   = ',accu
+ second_order_pt_new_2h(1) = accu
+
+ ! 2p   
+ delta_ij_tmp = 0.d0
+ call H_apply_mrpt_2p(delta_ij_tmp,N_det)
+ accu = 0.d0
+ do i = 1, N_det
+  do j = 1, N_det
+   accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+   delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
+  enddo
+ enddo
+ print*, '2p   = ',accu
+ second_order_pt_new_2p(1) = accu
+
+ ! 1h2p   
+ delta_ij_tmp = 0.d0
+ call H_apply_mrpt_1h2p(delta_ij_tmp,N_det)
+ accu = 0.d0
+ do i = 1, N_det
+  do j = 1, N_det
+   accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+   delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
+  enddo
+ enddo
+ print*, '1h2p = ',accu
+ second_order_pt_new_1h2p(1) = accu
+
+ ! 2h1p   
+ delta_ij_tmp = 0.d0
+ call H_apply_mrpt_2h1p(delta_ij_tmp,N_det)
+ accu = 0.d0
+ do i = 1, N_det
+  do j = 1, N_det
+   accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+   delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
+  enddo
+ enddo
+ print*, '2h1p = ',accu
+ second_order_pt_new_2h1p(1) = accu
+
+ ! 2h2p   
+ delta_ij_tmp = 0.d0
+ call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
+ accu = 0.d0
+ do i = 1, N_det
+  do j = 1, N_det
+   accu += delta_ij_tmp(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+   delta_ij(j,i,1) += delta_ij_tmp(j,i,1)
+  enddo
+ enddo
+ print*, '2h2p = ',accu
+ second_order_pt_new_2h2p(1) = accu
+
+ ! total  
+ accu = 0.d0
+ do i = 1, N_det
+  do j = 1, N_det
+   accu += delta_ij(j,i,1) * psi_coef(i,1) * psi_coef(j,1)
+  enddo
+ enddo
+ print*, 'total= ',accu
  second_order_pt_new(1) = accu
+
+
+! write(*,'(1000(F16.10,x))')delta_ij(i,:,:)
+
+
 END_PROVIDER
 
+ BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new, (N_det,N_det,N_states)]
+ implicit none
+ integer :: i,j,i_state
+ do i_state = 1, N_states
+  do i = 1,N_det
+   do j = 1,N_det
+    Hmatrix_dressed_pt2_new(j,i,i_state) = H_matrix_all_dets(j,i) + delta_ij(j,i,i_state)
+   enddo
+  enddo
+ enddo
+ END_PROVIDER 
+
+ 
+
+ BEGIN_PROVIDER [double precision, Hmatrix_dressed_pt2_new_symmetrized, (N_det,N_det,N_states)]
+ implicit none
+ integer :: i,j,i_state
+ do i_state = 1, N_states
+  do i = 1,N_det
+   do j = i,N_det
+    Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) =  H_matrix_all_dets(j,i) & 
+                                            + 0.5d0 * ( delta_ij(j,i,i_state) + delta_ij(i,j,i_state) )
+    Hmatrix_dressed_pt2_new_symmetrized(i,j,i_state) =  Hmatrix_dressed_pt2_new_symmetrized(j,i,i_state) 
+   enddo
+  enddo
+ enddo
+ END_PROVIDER 
+
+  BEGIN_PROVIDER [ double precision, CI_electronic_dressed_pt2_new_energy, (N_states_diag) ]
+ &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors, (N_det,N_states_diag) ]
+ &BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_eigenvectors_s2, (N_states_diag) ]
+  BEGIN_DOC
+  ! Eigenvectors/values of the CI matrix
+  END_DOC
+  implicit none
+  double precision :: ovrlp,u_dot_v
+  integer :: i_good_state
+  integer, allocatable  :: index_good_state_array(:)
+  logical, allocatable  :: good_state_array(:)
+  double precision, allocatable :: s2_values_tmp(:)
+  integer :: i_other_state
+  double precision, allocatable  :: eigenvectors(:,:), eigenvalues(:)
+  integer :: i_state
+  double precision :: s2,e_0
+  integer                        :: i,j,k
+  double precision, allocatable :: s2_eigvalues(:)
+  double precision, allocatable :: e_array(:)
+  integer, allocatable :: iorder(:)
+  
+  ! Guess values for the "N_states_diag" states of the CI_dressed_pt2_new_eigenvectors 
+  do j=1,min(N_states_diag,N_det)
+    do i=1,N_det
+      CI_dressed_pt2_new_eigenvectors(i,j) = psi_coef(i,j)
+    enddo
+  enddo
+
+  do j=N_det+1,N_states_diag
+    do i=1,N_det
+      CI_dressed_pt2_new_eigenvectors(i,j) = 0.d0
+    enddo
+  enddo
+  
+  if (diag_algorithm == "Davidson") then
+    
+    print*, 'Davidson not yet implemented for the dressing ... '
+    stop
+    
+  else if (diag_algorithm == "Lapack") then
+    
+    allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
+    allocate (eigenvalues(N_det))
+    call lapack_diag(eigenvalues,eigenvectors,                       &
+        Hmatrix_dressed_pt2_new_symmetrized(1,1,1),N_det,N_det)
+    CI_electronic_dressed_pt2_new_energy(:) = 0.d0
+    if (s2_eig) then
+      i_state = 0
+      allocate (s2_eigvalues(N_det))
+      allocate(index_good_state_array(N_det),good_state_array(N_det))
+      good_state_array = .False.
+      do j=1,N_det
+        call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
+        s2_eigvalues(j) = s2
+        ! Select at least n_states states with S^2 values closed to "expected_s2"
+        if(dabs(s2-expected_s2).le.0.3d0)then
+         i_state +=1
+         index_good_state_array(i_state) = j
+         good_state_array(j) = .True.
+        endif
+        if(i_state.eq.N_states) then
+         exit
+        endif
+      enddo
+      if(i_state .ne.0)then
+       ! Fill the first "i_state" states that have a correct S^2 value
+       do j = 1, i_state
+          do i=1,N_det
+           CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,index_good_state_array(j))
+          enddo
+          CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(index_good_state_array(j))
+          CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
+       enddo
+       i_other_state = 0
+       do j = 1, N_det 
+        if(good_state_array(j))cycle
+        i_other_state +=1
+        if(i_state+i_other_state.gt.n_states_diag)then
+         exit
+        endif
+        call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
+        do i=1,N_det
+         CI_dressed_pt2_new_eigenvectors(i,i_state+i_other_state) = eigenvectors(i,j)
+        enddo
+        CI_electronic_dressed_pt2_new_energy(i_state+i_other_state) = eigenvalues(j)
+        CI_dressed_pt2_new_eigenvectors_s2(i_state+i_other_state) = s2
+       enddo
+ 
+       deallocate(index_good_state_array,good_state_array)
+
+      else
+       print*,''
+       print*,'!!!!!!!!   WARNING  !!!!!!!!!'
+       print*,'  Within the ',N_det,'determinants selected'
+       print*,'  and the ',N_states_diag,'states requested'
+       print*,'  We did not find any state with S^2 values close to ',expected_s2
+       print*,'  We will then set the first N_states eigenvectors of the H matrix'
+       print*,'  as the CI_dressed_pt2_new_eigenvectors'
+       print*,'  You should consider more states and maybe ask for diagonalize_s2 to be .True. or just enlarge the CI space'
+       print*,''
+       do j=1,min(N_states_diag,N_det)
+         do i=1,N_det
+           CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
+         enddo
+        CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
+        CI_dressed_pt2_new_eigenvectors_s2(j) = s2_eigvalues(j)
+       enddo
+      endif
+     deallocate(s2_eigvalues)
+    else
+      ! Select the "N_states_diag" states of lowest energy
+      do j=1,min(N_det,N_states_diag)
+        call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
+        do i=1,N_det
+          CI_dressed_pt2_new_eigenvectors(i,j) = eigenvectors(i,j)
+        enddo
+        CI_electronic_dressed_pt2_new_energy(j) = eigenvalues(j)
+        CI_dressed_pt2_new_eigenvectors_s2(j) = s2
+      enddo
+    endif
+    deallocate(eigenvectors,eigenvalues)
+  endif
+
+ 
+END_PROVIDER
+ 
+
+BEGIN_PROVIDER [ double precision, CI_dressed_pt2_new_energy, (N_states_diag) ]
+  implicit none
+  BEGIN_DOC
+  ! N_states lowest eigenvalues of the CI matrix
+  END_DOC
+  
+  integer                        :: j
+  character*(8)                  :: st
+  call write_time(output_determinants)
+  do j=1,N_states_diag
+    CI_dressed_pt2_new_energy(j) = CI_electronic_dressed_pt2_new_energy(j) + nuclear_repulsion
+    write(st,'(I4)') j
+    call write_double(output_determinants,CI_dressed_pt2_new_energy(j),'Energy of state '//trim(st))
+    call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
+  enddo
+
+END_PROVIDER

scripts/generate_h_apply.py

@@ -18,6 +18,14 @@ filter1h
 filter1p
 only_2p_single
 only_2p_double
+only_2h_single
+only_2h_double
+only_1h_single
+only_1h_double
+only_1p_single
+only_1p_double
+only_2h1p_single
+only_2h1p_double
 filter_only_1h1p_single
 filter_only_1h1p_double
 filter_only_1h2p_single
@@ -197,14 +205,55 @@ class H_apply(object):
      if (is_a_1p(hole)) cycle
     """
 
+  def filter_only_2h(self):
+    self["only_2h_single"] = """
+!    ! DIR$ FORCEINLINE
+     if (is_a_2h(hole).eqv. .False.) cycle
+    """
+    self["only_2h_double"] = """
+!    ! DIR$ FORCEINLINE
+     if ( is_a_2h(key).eqv. .False. )cycle
+    """
+
+  def filter_only_1h(self):
+    self["only_1h_single"] = """
+!    ! DIR$ FORCEINLINE
+     if (is_a_1h(hole) .eqv. .False.) cycle
+    """
+    self["only_1h_double"] = """
+!    ! DIR$ FORCEINLINE
+     if (is_a_1h(key) .eqv. .False.) cycle
+    """
+
+  def filter_only_1p(self):
+    self["only_1p_single"] = """
+!    ! DIR$ FORCEINLINE
+     if ( is_a_1p(hole) .eqv. .False.) cycle
+    """
+    self["only_1p_double"] = """
+!    ! DIR$ FORCEINLINE
+     if ( is_a_1p(key) .eqv. .False.) cycle
+    """
+
+  def filter_only_2h1p(self):
+    self["only_2h1p_single"] = """
+!    ! DIR$ FORCEINLINE
+     if ( is_a_2h1p(hole) .eqv. .False.) cycle
+    """
+    self["only_2h1p_double"] = """
+!    ! DIR$ FORCEINLINE
+     if (is_a_2h1p(key) .eqv. .False.) cycle
+    """
+
+
   def filter_only_2p(self):
     self["only_2p_single"] = """
 !    ! DIR$ FORCEINLINE
-     if (.not. is_a_2p(hole)) cycle
+     if (is_a_2p(hole).eqv. .False.) cycle
     """
     self["only_2p_double"] = """
 !    ! DIR$ FORCEINLINE
-     if (.not. is_a_2p(key)) cycle
+     if (is_a_2p(key).eqv. .False.) cycle
     """
 
 
@@ -223,7 +272,7 @@ class H_apply(object):
 !    ! DIR$ FORCEINLINE
      if (is_a_two_holes_two_particles(hole).eqv..False.) cycle
     """
-    self["filter_only_1h1p_double"] = """
+    self["filter_only_2h2p_double"] = """
 !    ! DIR$ FORCEINLINE
      if (is_a_two_holes_two_particles(key).eqv..False.) cycle
     """

src/Bitmask/bitmask_cas_routines.irp.f

@@ -1,106 +1,116 @@
+use bitmasks
 integer function number_of_holes(key_in)
+use bitmasks
  ! function that returns the number of holes in the inact space 
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
  integer :: i
  number_of_holes = 0
+
+   do i = 1, N_int
+    number_of_holes = number_of_holes  & 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )
+   enddo
+   return
  if(N_int == 1)then
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )
  else if(N_int == 2)then
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
-   + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) ) 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) 
  else if(N_int == 3)then
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
-   + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )& 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& 
-   + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) ) 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) 
  else if(N_int == 4)then
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
-   + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )& 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& 
-   + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
-   + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) ) 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) 
  else if(N_int == 5)then
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
-   + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )& 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& 
-   + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
-   + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )& 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )& 
-   + popcnt( xor( iand(inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), inact_bitmask(5,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), inact_bitmask(5,2)) ) 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) 
  else if(N_int == 6)then
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
-   + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )& 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& 
-   + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
-   + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
-   + popcnt( xor( iand(inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), inact_bitmask(5,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), inact_bitmask(5,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
-   + popcnt( xor( iand(inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), inact_bitmask(6,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), inact_bitmask(6,2)) ) 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) 
  else if(N_int == 7)then
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
-   + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )& 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& 
-   + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
-   + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
-   + popcnt( xor( iand(inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), inact_bitmask(5,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), inact_bitmask(5,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
-   + popcnt( xor( iand(inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), inact_bitmask(6,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), inact_bitmask(6,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
-   + popcnt( xor( iand(inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), inact_bitmask(7,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), inact_bitmask(7,2)) ) 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) 
  else if(N_int == 8)then
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
-   + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )& 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& 
-   + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
-   + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
-   + popcnt( xor( iand(inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), inact_bitmask(5,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), inact_bitmask(5,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
-   + popcnt( xor( iand(inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), inact_bitmask(6,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), inact_bitmask(6,2)) )&
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
-   + popcnt( xor( iand(inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), inact_bitmask(8,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), inact_bitmask(8,2)) ) 
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) ) 
  else
    do i = 1, N_int
     number_of_holes = number_of_holes  & 
-   + popcnt( xor( iand(inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), inact_bitmask(i,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), inact_bitmask(i,2)) )
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )
    enddo
  endif
 end
 
 
 integer function number_of_particles(key_in)
+use bitmasks
  ! function that returns the number of particles in the virtual space 
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
@@ -204,6 +214,7 @@ integer function number_of_particles(key_in)
 end
 
 logical function is_a_two_holes_two_particles(key_in)
+use bitmasks
  ! logical function that returns True if the determinant 'key_in' 
  ! belongs to the 2h-2p excitation class of the DDCI space 
  ! this is calculated using the CAS_bitmask that defines the active 
@@ -221,163 +232,163 @@ logical function is_a_two_holes_two_particles(key_in)
  i_diff = 0
  if(N_int == 1)then
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) 
  else if(N_int == 2)then
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )  &
     + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & 
     + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) 
 
  else if(N_int == 3)then
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )  &
     + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & 
     + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )  &
     + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & 
     + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) 
  else if(N_int == 4)then
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )  &
     + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & 
     + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )  &
     + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & 
     + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )  &
     + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & 
     + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) 
  else if(N_int == 5)then
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )  &
     + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & 
     + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )  &
     + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & 
     + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )  &
     + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & 
     + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), inact_bitmask(5,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), inact_bitmask(5,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )  &
     + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & 
     + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) 
  else if(N_int == 6)then
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )  &
     + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & 
     + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )  &
     + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & 
     + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )  &
     + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & 
     + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), inact_bitmask(5,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), inact_bitmask(5,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )  &
     + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & 
     + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), inact_bitmask(6,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), inact_bitmask(6,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )  &
     + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & 
     + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) 
  else if(N_int == 7)then
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )  &
     + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & 
     + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )  &
     + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & 
     + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )  &
     + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & 
     + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), inact_bitmask(5,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), inact_bitmask(5,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )  &
     + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & 
     + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), inact_bitmask(6,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), inact_bitmask(6,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )  &
     + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & 
     + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), inact_bitmask(7,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), inact_bitmask(7,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) )  &
     + popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) & 
     + popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) 
  else if(N_int == 8)then
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )  &
     + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & 
     + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), inact_bitmask(2,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), inact_bitmask(2,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )  &
     + popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & 
     + popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), inact_bitmask(3,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), inact_bitmask(3,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )  &
     + popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & 
     + popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), inact_bitmask(4,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), inact_bitmask(4,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )  &
     + popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & 
     + popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), inact_bitmask(5,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), inact_bitmask(5,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )  &
     + popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) & 
     + popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), inact_bitmask(6,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), inact_bitmask(6,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )  &
     + popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) & 
     + popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), inact_bitmask(7,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), inact_bitmask(7,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) )  &
     + popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) & 
     + popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) &
-    + popcnt( xor( iand(inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), inact_bitmask(8,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), inact_bitmask(8,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) )  &
     + popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) & 
     + popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) ) 
 
@@ -385,8 +396,8 @@ logical function is_a_two_holes_two_particles(key_in)
 
   do i = 1, N_int 
    i_diff = i_diff  &
-    + popcnt( xor( iand(inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), inact_bitmask(i,1)) )  &   
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) )  &   
-    + popcnt( xor( iand(inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), inact_bitmask(i,2)) )  &
+    + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) )  &
     + popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) & 
     + popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) ) 
   enddo
@@ -398,6 +409,7 @@ logical function is_a_two_holes_two_particles(key_in)
 
 
 integer function number_of_holes_verbose(key_in)
+use bitmasks
  ! function that returns the number of holes in the inact space 
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
@@ -410,17 +422,17 @@ integer function number_of_holes_verbose(key_in)
    key_tmp(1,1) = xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))
    key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1)))
    call debug_det(key_tmp,N_int)
-   key_tmp(1,1) = iand(key_tmp(1,1),inact_bitmask(1,1))
+   key_tmp(1,1) = iand(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1))
-   key_tmp(1,2) = iand(key_tmp(1,2),inact_bitmask(1,2))
+   key_tmp(1,2) = iand(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2))
    call debug_det(key_tmp,N_int)
-   key_tmp(1,1) = xor(key_tmp(1,1),inact_bitmask(1,1))
+   key_tmp(1,1) = xor(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1))
-   key_tmp(1,2) = xor(key_tmp(1,2),inact_bitmask(1,2))
+   key_tmp(1,2) = xor(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2))
    call debug_det(key_tmp,N_int)
 !  number_of_holes_verbose = number_of_holes_verbose + popcnt(key_tmp(1,1))   &
 !                                                    + popcnt(key_tmp(1,2))
    number_of_holes_verbose = number_of_holes_verbose & 
-   + popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) )&   
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&   
-   + popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) )
+   + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )
   print*,'----------------------'
 end
 
@@ -452,6 +464,7 @@ integer function number_of_particles_verbose(key_in)
 end
 
 logical function is_a_1h1p(key_in)
+use bitmasks
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
  integer :: number_of_particles, number_of_holes
@@ -463,6 +476,7 @@ logical function is_a_1h1p(key_in)
 end
 
 logical function is_a_1h2p(key_in)
+use bitmasks
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
  integer :: number_of_particles, number_of_holes
@@ -473,7 +487,20 @@ logical function is_a_1h2p(key_in)
 
 end
 
+logical function is_a_2h1p(key_in)
+use bitmasks
+ implicit none
+ integer(bit_kind), intent(in) :: key_in(N_int,2)
+ integer :: number_of_particles, number_of_holes
+ is_a_2h1p = .False.
+ if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.1)then
+  is_a_2h1p = .True.
+ endif
+
+end
+
 logical function is_a_1h(key_in)
+use bitmasks
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
  integer :: number_of_particles, number_of_holes
@@ -485,6 +512,7 @@ logical function is_a_1h(key_in)
 end
 
 logical function is_a_1p(key_in)
+use bitmasks
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
  integer :: number_of_particles, number_of_holes
@@ -496,6 +524,7 @@ logical function is_a_1p(key_in)
 end
 
 logical function is_a_2p(key_in)
+use bitmasks
  implicit none
  integer(bit_kind), intent(in) :: key_in(N_int,2)
  integer :: number_of_particles, number_of_holes
@@ -506,3 +535,15 @@ logical function is_a_2p(key_in)
 
 end
 
+logical function is_a_2h(key_in)
+use bitmasks
+ implicit none
+ integer(bit_kind), intent(in) :: key_in(N_int,2)
+ integer :: number_of_particles, number_of_holes
+ is_a_2h = .False.
+ if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.0)then
+  is_a_2h = .True.
+ endif
+
+end
+

src/Determinants/H_apply.template.f

@@ -179,6 +179,8 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
   logical :: is_a_1h
   logical :: is_a_1p
   logical :: is_a_2p
+  logical :: is_a_2h1p
+  logical :: is_a_2h
   logical :: b_cycle
   check_double_excitation = .True.
   iproc = iproc_in
@@ -310,6 +312,10 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
           $filter_only_1h2p_double
           $filter_only_2h2p_double
           $only_2p_double
+          $only_2h_double
+          $only_1h_double
+          $only_1p_double
+          $only_2h1p_double
           key_idx += 1
           do k=1,N_int
             keys_out(k,1,key_idx) = key(k,1)
@@ -361,6 +367,10 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
         $filter_only_1h2p_double
         $filter_only_2h2p_double
         $only_2p_double
+        $only_2h_double
+        $only_1h_double
+        $only_1p_double
+        $only_2h1p_double
         key_idx += 1
         do k=1,N_int
           keys_out(k,1,key_idx) = key(k,1)
@@ -428,6 +438,8 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   integer(bit_kind)              :: key_mask(N_int, 2)
   
   logical :: check_double_excitation 
+  logical :: is_a_2h1p
+  logical :: is_a_2h
   logical :: is_a_1h1p
   logical :: is_a_1h2p
   logical :: is_a_1h
@@ -508,6 +520,10 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
   $filterparticle
       hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
       $only_2p_single
+      $only_2h_single
+      $only_1h_single
+      $only_1p_single
+      $only_2h1p_single
       $filter1h
       $filter1p
       $filter2p