ao_cart_two_e_ints compiles

src/ao_cart_two_e_ints/NEED

@@ -1,6 +1,6 @@
 hamiltonian
 ao_one_e_ints
 pseudo
-bitmask
 ao_basis
 two_e_ints_keywords
+electrons

src/ao_cart_two_e_ints/cholesky.irp.f

@@ -12,7 +12,7 @@ double precision function get_ao_cart$_erf_integ_chol(i,j,k,l)
 
 end
 
-BEGIN_PROVIDER [ double precision, cholesky_ao_cart$_erf_transp, (cholesky_ao$_erf_cart_num, ao_cart_num, ao_cart_num) ]
+BEGIN_PROVIDER [ double precision, cholesky_ao_cart$_erf_transp, (cholesky_ao_cart$_erf_num, ao_cart_num, ao_cart_num) ]
  implicit none
  BEGIN_DOC
 ! Transposed of the Cholesky vectors in AO basis set
@@ -86,14 +86,14 @@ END_PROVIDER
    call wall_time(wall0)
 
    ! Will be reallocated at the end
-   deallocate(cholesky_ao)
+   deallocate(cholesky_ao_cart$_erf)
 
    if (read_ao_cart$_erf_cholesky) then
      print *,  'Reading Cholesky AO$_erf vectors from disk...'
      iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_cart$_erf', 'R')
      read(iunit) rank
-     allocate(cholesky_ao(ao_cart_num,ao_cart_num,rank), stat=ierr)
+     allocate(cholesky_ao_cart$_erf(ao_cart_num,ao_cart_num,rank), stat=ierr)
-     read(iunit) cholesky_ao
+     read(iunit) cholesky_ao_cart$_erf 
      close(iunit)
      cholesky_ao_cart$_erf_num = rank
 
@@ -429,7 +429,7 @@ END_PROVIDER
      deallocate( addr1, addr2, Delta_col, computed )
 
 
-     allocate(cholesky_ao(ao_cart_num,ao_cart_num,rank), stat=ierr)
+     allocate(cholesky_ao_cart$_erf(ao_cart_num,ao_cart_num,rank), stat=ierr)
 
      if (ierr /= 0) then
        call print_memory_usage()
@@ -442,7 +442,7 @@ END_PROVIDER
      !$OMP PARALLEL DO PRIVATE(k,j)
      do k=1,rank
        do j=1,ao_cart_num
-           cholesky_ao(1:ao_cart_num,j,k) = L((j-1_8)*ao_cart_num+1_8:1_8*j*ao_cart_num,rank-k+1)
+           cholesky_ao_cart$_erf(1:ao_cart_num,j,k) = L((j-1_8)*ao_cart_num+1_8:1_8*j*ao_cart_num,rank-k+1)
        enddo
      enddo
      !$OMP END PARALLEL DO
@@ -453,9 +453,9 @@ END_PROVIDER
 
      if (write_ao_cart$_erf_cholesky) then
        print *,  'Writing Cholesky AO$_erf vectors to disk...'
-       iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_cart', 'W')
+       iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_cart$_erf', 'W')
        write(iunit) rank
-       write(iunit) cholesky_ao_cart
+       write(iunit) cholesky_ao_cart$_erf
        close(iunit)
        call ezfio_set_ao_cart_two_e_ints_io_ao_cart$_erf_cholesky('Read')
      endif

src/ao_cart_two_e_ints/two_e_integrals.irp.f

@@ -1,4 +1,3 @@
-
 ! ---
 
 logical function do_schwartz_accel(i,j,k,l)
@@ -360,41 +359,6 @@ integer function ao_cart_l4(i,j,k,l)
   ao_cart_l4 = ao_cart_l(i)*ao_cart_l(j)*ao_cart_l(k)*ao_cart_l(l)
 end
 
-
-
-subroutine compute_ao_cart_two_e_integrals(j,k,l,sze,buffer_value)
-  implicit none
-
-  BEGIN_DOC
-  ! Compute AO 1/r12 integrals for all i and fixed j,k,l
-  END_DOC
-
-  include 'utils/constants.include.F'
-  integer, intent(in)            :: j,k,l,sze
-  real(integral_kind), intent(out) :: buffer_value(sze)
-  double precision               :: ao_cart_two_e_integral
-
-  integer                        :: i
-  logical, external              :: ao_cart_one_e_integral_zero
-  logical, external              :: ao_cart_two_e_integral_zero
-
-
-  if (ao_cart_one_e_integral_zero(j,l)) then
-    buffer_value = 0._integral_kind
-    return
-  endif
-
-  do i = 1, ao_cart_num
-    if (ao_cart_two_e_integral_zero(i,j,k,l)) then
-      buffer_value(i) = 0._integral_kind
-      cycle
-    endif
-    !DIR$ FORCEINLINE
-    buffer_value(i) = ao_cart_two_e_integral(i,k,j,l)
-  enddo
-
-end
-
 BEGIN_PROVIDER [ double precision, ao_cart_two_e_integral_schwartz, (ao_cart_num, ao_cart_num) ]
 
   BEGIN_DOC

src/ao_cart_two_e_ints/two_e_integrals_erf.irp.f

@@ -276,48 +276,6 @@ double precision function ao_cart_two_e_integral_schwartz_accel_erf(i,j,k,l)
 
 end
 
-
-subroutine compute_ao_cart_two_e_integrals_erf(j,k,l,sze,buffer_value)
-  implicit none
-  use map_module
-
-  BEGIN_DOC
-  ! Compute AO 1/r12 integrals for all i and fixed j,k,l
-  END_DOC
-
-  include 'utils/constants.include.F'
-  integer, intent(in)            :: j,k,l,sze
-  real(integral_kind), intent(out) :: buffer_value(sze)
-  double precision               :: ao_cart_two_e_integral_erf
-
-  integer                        :: i
-  logical, external              :: ao_cart_one_e_integral_zero
-  logical, external              :: ao_cart_two_e_integral_zero
-
-  if (ao_cart_one_e_integral_zero(j,l)) then
-    buffer_value = 0._integral_kind
-    return
-  endif
-  if (ao_cart_two_e_integral_erf_schwartz(j,l) < thresh ) then
-    buffer_value = 0._integral_kind
-    return
-  endif
-
-  do i = 1, ao_cart_num
-    if (ao_cart_two_e_integral_zero(i,j,k,l)) then
-      buffer_value(i) = 0._integral_kind
-      cycle
-    endif
-    if (ao_cart_two_e_integral_erf_schwartz(i,k)*ao_cart_two_e_integral_erf_schwartz(j,l) < thresh ) then
-      buffer_value(i) = 0._integral_kind
-      cycle
-    endif
-    !DIR$ FORCEINLINE
-    buffer_value(i) = ao_cart_two_e_integral_erf(i,k,j,l)
-  enddo
-
-end
-
 double precision function general_primitive_integral_erf(dim,            &
       P_new,P_center,fact_p,p,p_inv,iorder_p,                        &
       Q_new,Q_center,fact_q,q,q_inv,iorder_q)

src/two_e_ints_keywords/EZFIO.cfg

@@ -11,7 +11,6 @@ doc: If | (ii|jj) | < `ao_cholesky_threshold` then (ii|jj) is zero
 interface: ezfio,provider,ocaml
 default: 1.e-12
 
-
 [do_ao_cholesky]
 type: logical
 doc: Perform Cholesky decomposition of AO integrals
@@ -23,3 +22,21 @@ type: logical
 doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
 interface: ezfio, provider, ocaml
 default: False
+
+[io_ao_cart_cholesky]
+type: Disk_access
+doc: Read/Write |AO| Cholesky integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None                
+
+[io_ao_cart_erf_cholesky]
+type: Disk_access
+doc: Read/Write |AO| Cholesky ERF integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None                
+
+[io_ao_cart_cgtos_cholesky]
+type: Disk_access
+doc: Read/Write |AO| Cholesky CGTOS integrals from/to disk [ Write | Read | None ] 
+interface: ezfio,provider,ocaml
+default: None