Merge branch 'master' of github.com:scemama/quantum_package

src/Bitmask/bitmasks.irp.f

@@ -21,14 +21,17 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
   ! Bitmask to include all possible MOs
   END_DOC
   
-  integer                        :: i,j,n
-  n = mod(mo_tot_num-1,bit_kind_size)+1
+  integer                        :: i,j,k
   full_ijkl_bitmask = 0_bit_kind
-  do i=1,N_int-1
-    full_ijkl_bitmask(i) = not(0_bit_kind)
-  enddo
-  do i=1,n
-    full_ijkl_bitmask(N_int) = ibset(full_ijkl_bitmask(N_int),i-1)
+  do j=1,N_int
+    k=0
+    do i=0,bit_kind_size-1
+      k=k+1
+      if (mo_class(k) /= 'Deleted') then
+        full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
+      endif
+      if (k == mo_tot_num) exit
+    enddo
   enddo
 END_PROVIDER
 

src/Determinants/Fock_diag.irp.f

@@ -21,10 +21,19 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
 
   if (Ne(1) /= elec_alpha_num) then
     print *,  'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
+    call debug_det(det_ref,N_int)
+    print *,  occ(:,1)
+    print *,  occ(:,2)
+    do i=1,10000
+      occ(i,1) = fock_diag_tmp(1,mo_tot_num+i) !traceback
+    enddo
     stop -1
   endif
   if (Ne(2) /= elec_beta_num) then
     print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
+    do i=1,10000
+      occ(i,1) = fock_diag_tmp(1,mo_tot_num+i) !traceback
+    enddo
     stop -1
   endif