ao_two_e_ints compiles vi NEED

src/ao_two_e_ints/NEED

@@ -1,7 +1,7 @@
 hamiltonian
 ao_one_e_ints
 pseudo
-bitmask
 ao_basis
+bitmask_mod
 two_e_ints_keywords
 ao_cart_two_e_ints

src/ao_two_e_ints/ao_bi_integrals.irp.f

@@ -131,7 +131,7 @@ subroutine add_integrals$_erf_to_map_cholesky_ao
 
 end
 
-subroutine clear_ao_map
+subroutine clear_ao$_erf_map
   implicit none
   BEGIN_DOC
   ! Frees the meaory of the AO map

src/ao_two_e_ints/map_integrals.irp.f

@@ -78,9 +78,9 @@ double precision function get_ao_two_e_integral$_erf(i, j, k, l) result(result)
   logical, external              :: ao_two_e_integral_zero
   PROVIDE ao_two_e_integrals$_erf_in_map ao_integrals$_erf_cache ao_integrals$_erf_cache_min
   !DIR$ FORCEINLINE
-  if (ao_two_e_integral_zero(i,j,k,l)) then
+!  if (ao_two_e_integral_zero(i,j,k,l)) then
-    tmp = 0.d0
+!    tmp = 0.d0
-  else
+!  else
     ii = l-ao_integrals$_erf_cache_min
     ii = ior(ii, k-ao_integrals$_erf_cache_min)
     ii = ior(ii, j-ao_integrals$_erf_cache_min)
@@ -89,7 +89,7 @@ double precision function get_ao_two_e_integral$_erf(i, j, k, l) result(result)
       !DIR$ FORCEINLINE
       call two_e_integrals_index(i,j,k,l,idx)
       !DIR$ FORCEINLINE
-      call map_get(map,idx,tmp)
+      call map_get(ao_integrals$_erf_map,idx,tmp)
     else
       ii = l-ao_integrals$_erf_cache_min
       ii = ior( shiftl(ii,6), k-ao_integrals$_erf_cache_min)
@@ -97,7 +97,7 @@ double precision function get_ao_two_e_integral$_erf(i, j, k, l) result(result)
       ii = ior( shiftl(ii,6), i-ao_integrals$_erf_cache_min)
       tmp = ao_integrals$_erf_cache(ii)
     endif
-  endif
+!  endif
   result = tmp
 end
 
@@ -203,9 +203,9 @@ subroutine get_ao_two_e_integrals$_erf_non_zero_jl(j,l,thresh,sze_max,sze,out_va
      integer, external :: ao_l4
      double precision, external :: ao_two_e_integral
      !DIR$ FORCEINLINE
-     if (ao_two_e_integral_zero(i,j,k,l)) then
+!     if (ao_two_e_integral_zero(i,j,k,l)) then
-       cycle
+!       cycle
-     endif
+!     endif
      call two_e_integrals_index(i,j,k,l,hash)
      call map_get(ao_integrals$_erf_map, hash,tmp)
      if (dabs(tmp) < thresh ) cycle
@@ -253,9 +253,9 @@ subroutine get_ao_two_e_integrals$_erf_non_zero_jl_from_list(j,l,thresh,list,n_l
    integer, external :: ao_l4
    double precision, external :: ao_two_e_integral
    !DIR$ FORCEINLINE
-   if (ao_two_e_integral_zero(i,j,k,l)) then
+!   if (ao_two_e_integral_zero(i,j,k,l)) then
-     cycle
+!     cycle
-   endif
+!   endif
    call two_e_integrals_index(i,j,k,l,hash)
    call map_get(ao_integrals$_erf_map, hash,tmp)
    if (dabs(tmp) < thresh ) cycle
@@ -272,11 +272,11 @@ end
 
 function get_ao$_erf_map_size()
   implicit none
-  integer (map_size_kind) :: get_ao_map_size
+  integer (map_size_kind) :: get_ao$_erf_map_size
   BEGIN_DOC
   ! Returns the number of elements in the AO map
   END_DOC
-  get_ao_map$_erf_size = ao_integrals$_erf_map % n_elements
+  get_ao$_erf_map_size = ao_integrals$_erf_map % n_elements
 end
 
 subroutine clear_ao$_erf_map
@@ -316,7 +316,7 @@ subroutine dump_ao_integrals$_erf(filename)
   call ezfio_set_work_empty(.False.)
   open(unit=66,file=filename,FORM='unformatted')
   write(66) integral_kind, key_kind
-  write(66) ao_integral$s_erf_map%sorted, ao_integrals$_erf_map%map_size,    &
+  write(66) ao_integrals$_erf_map%sorted, ao_integrals$_erf_map%map_size,    &
       ao_integrals$_erf_map%n_elements
   do i=0_8,ao_integrals$_erf_map%map_size
     write(66) ao_integrals$_erf_map%map(i)%sorted, ao_integrals$_erf_map%map(i)%map_size,&

src/bitmask/NEED

@@ -1 +1,2 @@
+bitmask_mod
 mo_basis

src/bitmask/bitmasks.ezfio_config

@@ -1,4 +0,0 @@
-bitmasks
-  N_int         integer
-  bit_kind      integer
-

src/bitmask/bitmasks.irp.f

@@ -1,49 +1,5 @@
 use bitmasks
 
-BEGIN_PROVIDER [ integer, N_int ]
-  implicit none
-  include 'utils/constants.include.F'
-  BEGIN_DOC
-  ! Number of 64-bit integers needed to represent determinants as binary strings
-  END_DOC
-  N_int = (mo_num-1)/bit_kind_size + 1
-  call write_int(6,N_int, 'N_int')
-  if (N_int > N_int_max) then
-    stop 'N_int > N_int_max'
-  endif
-  
-END_PROVIDER
-
-
-BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
-  implicit none
-  BEGIN_DOC
-  ! Bitmask to include all possible MOs
-  END_DOC
-  
-  integer                        :: i,j,k
-  k=0
-  do j=1,N_int
-    full_ijkl_bitmask(j) = 0_bit_kind
-    do i=0,bit_kind_size-1
-      k=k+1
-      full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
-      if (k == mo_num) exit
-    enddo
-  enddo
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
-  implicit none
-  integer                        :: i
-  do i=1,N_int
-    full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
-    full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
-    full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
-    full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
-  enddo
-END_PROVIDER
-
 BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
   implicit none
   integer                        :: i

src/bitmask/bitmasks_module.f90

@@ -1,11 +0,0 @@
-module bitmasks
-  integer, parameter             :: bit_kind_shift = 6   ! 5: 32 bits, 6: 64 bits
-  integer, parameter             :: bit_kind_size = 64
-  integer, parameter             :: bit_kind = 8
-  integer, parameter             :: d_hole1 = 1
-  integer, parameter             :: d_part1 = 2
-  integer, parameter             :: d_hole2 = 3
-  integer, parameter             :: d_part2 = 4
-  integer, parameter             :: s_hole  = 5
-  integer, parameter             :: s_part  = 6
-end module bitmasks