apparently working microlist

plugins/Perturbation/perturbation.template.f

@@ -21,7 +21,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   integer                        :: i,k, c_ref, ni, ex
   integer, external              :: connected_to_ref
   logical, external              :: is_in_wavefunction
-  external :: commoner
   
   integer(bit_kind), allocatable :: minilist(:,:,:)
   integer, allocatable           :: idx_minilist(:)
@@ -49,7 +48,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   ASSERT (minval(sum_norm_pert) >= 0.d0)
   ASSERT (N_st > 0)
   
-  call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint) !! deplacer apres fullmatch ??
+  
   call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
   
   
@@ -57,20 +56,21 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
     deallocate( minilist, minilist_gen, idx_minilist )
     return
   end if
-  
+  call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint) !! deplacer apres fullmatch ??
   allocate(   microlist(Nint,2,N_minilist, mo_tot_num*2),               &
        idx_microlist(N_minilist, mo_tot_num*2),                  &
        N_microlist(mo_tot_num*2) )
   
+
+
+  if(key_mask(1,1) /= 0) then
     call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist,Nint)
-  
-  
     do i=1,mo_tot_num*2
     do k=1,N_microlist(i)
       idx_microlist(k,i) = idx_minilist(idx_microlist(k,i))
     end do
     end do
-  
+  end if
   
   do i=1,buffer_size
     
@@ -82,7 +82,8 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
       cycle
     endif
     
-    ! create_microlist
+    
+    if(key_mask(1,1) /= 0) then
       call getMobiles(buffer(1,1,i), key_mask, mobiles, Nint)
       
       if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
@@ -90,9 +91,14 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
       else
         smallerlist = mobiles(2)
       end if
-    
       call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
           c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist)) 
+    
+      else
+        call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
+          c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) 
+    end if
+    
     !det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
     
 !     call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
@@ -109,7 +115,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   enddo 
   deallocate( minilist, minilist_gen, idx_minilist )
   deallocate( microlist, idx_microlist, N_microlist )
-  
 end
 
 

src/Determinants/filter_connected.irp.f

@@ -136,14 +136,54 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
   integer, intent(out) :: N_microlist(mo_tot_num*2), idx_microlist(N_minilist, mo_tot_num*2)
   integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist, mo_tot_num*2)
   
-  integer :: i,j,k
+  integer :: i,j,k,nt,n_element(2)
+  integer :: list(Nint*bit_kind_size,2)
+  integer(bit_kind) :: key_mask_neg(Nint,2)
 
-  N_microlist(:) = N_minilist
+  
-  do i=1,mo_tot_num*2
+  if(Nint /= 1) then
-    microlist(:,:,:,i) = minilist(:,:,:)
+    print *, "UNIMPLEMENTed"
+    stop
+  end if
+  
+  do i=1,Nint
+    key_mask_neg(i,1) = not(key_mask(i,1))
+    key_mask_neg(i,2) = not(key_mask(i,2))
   end do
-  do i=1,N_minilist
+  
-    idx_microlist(i,:) = i
+  N_microlist(:) = 0
+  
+  
+  do i=1, N_minilist
+    call bitstring_to_list(iand(key_mask_neg(1,1), minilist(1,1,i)), list(:,1), n_element(1), Nint)
+    call bitstring_to_list(iand(key_mask_neg(1,2), minilist(1,2,i)), list(:,2), n_element(2), Nint)
+    
+    if(n_element(1) + n_element(2) > 4) then
+      print *, "WTF???"
+      stop
+    end if
+    
+    if(n_element(1) + n_element(2) /= 4) then
+      do j=1,mo_tot_num*2
+        N_microlist(j) = N_microlist(j) + 1
+        idx_microlist(N_microlist(j),j) = i
+        microlist(:,:,N_microlist(j),j) = minilist(:,:,i)
+      end do
+    else
+      do j=1,n_element(1)
+        nt = list(j,1)
+        N_microlist(nt) = N_microlist(nt) + 1
+        idx_microlist(N_microlist(nt),nt) = i
+        microlist(:,:,N_microlist(nt),nt) = minilist(:,:,i)
+      end do
+      
+      do j=1,n_element(2)
+        nt = list(j,2) + mo_tot_num
+        N_microlist(nt) = N_microlist(nt) + 1
+        idx_microlist(N_microlist(nt),nt) = i
+        microlist(:,:,N_microlist(nt),nt) = minilist(:,:,i)
+      end do
+    end if
   end do
 end subroutine