Fixed writing MOs for large sizes'

src/ao_two_e_ints/cholesky.irp.f

@@ -339,8 +339,16 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
     call omp_destroy_lock(lock(k))
   enddo
 
-  allocate(cholesky_ao(ao_num,ao_num,rank))
+  allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
-  call dcopy(ndim*rank, L, 1, cholesky_ao, 1)
+  if (ierr /= 0) then
+    print *,  irp_here, ': Allocation failed'
+    stop -1
+  endif
+  !$OMP PARALLEL DO PRIVATE(k)
+  do k=1,rank
+    call dcopy(ndim, L(1,k), 1, cholesky_ao(1,1,k), 1)
+  enddo
+  !$OMP END PARALLEL DO
   deallocate(L)
   cholesky_ao_num = rank
 

src/mo_two_e_ints/cholesky.irp.f

@@ -26,9 +26,13 @@ BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_ao_num, mo_num,
  END_DOC
 
  double precision, allocatable :: X(:,:,:)
+ integer :: ierr
  print *, 'AO->MO Transformation of Cholesky vectors'
 
- allocate(X(mo_num,cholesky_ao_num,ao_num))
+ allocate(X(mo_num,cholesky_ao_num,ao_num), stat=ierr)
+ if (ierr /= 0) then
+   print *, irp_here, ': Allocation failed'
+ endif
  call dgemm('T','N', ao_num*cholesky_ao_num, mo_num, ao_num, 1.d0, &
      cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_ao_num)
  call dgemm('T','N', cholesky_ao_num*mo_num, mo_num, ao_num, 1.d0, &

src/mo_two_e_ints/mo_bi_integrals.irp.f

@@ -90,6 +90,10 @@ subroutine four_idx_dgemm
   double precision, allocatable :: a1(:,:,:,:)
   double precision, allocatable :: a2(:,:,:,:)
 
+  if (ao_num > 1289) then
+    print *,  irp_here, ': Integer overflow in ao_num**3'
+  endif
+
   allocate (a1(ao_num,ao_num,ao_num,ao_num))
 
   print *, 'Getting AOs'
@@ -103,6 +107,7 @@ subroutine four_idx_dgemm
   enddo
   !$OMP END PARALLEL DO
 
+
   print *, '1st transformation'
   ! 1st transformation
   allocate (a2(ao_num,ao_num,ao_num,mo_num))
@@ -456,7 +461,7 @@ subroutine add_integrals_to_map_cholesky
 
   integer :: i,j,k,l,m
   integer :: size_buffer, n_integrals
-  size_buffer = min(mo_num*mo_num,16000000)
+  size_buffer = min(mo_num*mo_num*mo_num,16000000)
 
   double precision, allocatable :: Vtmp(:,:,:)
   integer(key_kind)  , allocatable :: buffer_i(:)
@@ -575,6 +580,9 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
     return
   endif
 
+  if (ao_num > 1289) then
+    print *,  irp_here, ': Integer overflow in ao_num**3'
+  endif
   size_buffer = min(ao_num*ao_num*ao_num,16000000)
   print*, 'Providing the molecular integrals '
   print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
@@ -850,6 +858,9 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
   call bitstring_to_list( mask_ijkl(1,3), list_ijkl(1,3), n_k, N_int )
   call bitstring_to_list( mask_ijkl(1,4), list_ijkl(1,4), n_l, N_int )
 
+  if (ao_num > 1289) then
+    print *,  irp_here, ': Integer overflow in ao_num**3'
+  endif
   size_buffer = min(ao_num*ao_num*ao_num,16000000)
   print*, 'Providing the molecular integrals '
   print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&

src/utils/map_functions.irp.f

@@ -11,6 +11,10 @@ subroutine map_save_to_disk(filename,map)
 
   integer*8 :: n_elements
   n_elements = int(map % n_elements,8)
+  if (n_elements <= 0) then
+    print *,  'Unable to write map to disk: n_elements = ', n_elements
+    stop -1
+  endif
 
 
   if (map % consolidated) then

src/utils/mmap.f90

@@ -52,7 +52,6 @@ module mmap_module
       do i=1,size(shape)
         length = length * shape(i)
       enddo
-print *,  'map_length: ', length
 
       if (read_only) then
           map = c_mmap_fortran( trim(filename)//char(0), length, fd_, 1)
@@ -79,7 +78,6 @@ print *,  'map_length: ', length
       do i=1,size(shape)
         length = length * shape(i)
       enddo
-print *,  'map_length: ', length
       fd_ = fd
       call c_munmap_fortran( length, fd_, map)
   end subroutine
@@ -101,7 +99,6 @@ print *,  'map_length: ', length
       do i=1,size(shape)
         length = length * shape(i)
       enddo
-print *,  'map_length: ', length
       fd_ = fd
       call c_msync_fortran( length, fd_, map)
   end subroutine