update two_rdm_routines

src/bitmask/bitmasks_routines.irp.f

@@ -283,33 +283,16 @@ subroutine print_det_one_dimension(string,Nint)
 
 end
 
-logical function is_integer_in_string(bite,string,Nint)
+logical function is_integer_in_string(orb,bitmask,Nint)
-  use bitmasks
+ use bitmasks
  implicit none
- integer, intent(in) :: bite,Nint
+ BEGIN_DOC
- integer(bit_kind), intent(in) :: string(Nint)
+! Checks is the orbital orb is set to 1 in the bit string
- integer(bit_kind) :: string_bite(Nint)
+ END_DOC
- integer   :: i,itot,itot_and
+ integer, intent(in) :: orb, Nint
- character*(2048)                :: output(1)
+ integer(bit_kind), intent(in) :: bitmask(Nint)
- string_bite = 0_bit_kind
+ integer :: j, k
- call set_bit_to_integer(bite,string_bite,Nint)
+ k = ishft(orb-1,-bit_kind_shift)+1
- itot = 0
+ j = orb-ishft(k-1,bit_kind_shift)-1
- itot_and = 0
+ is_integer_in_string = iand(bitmask(k), ibset(0_bit_kind, j)) /= 0_bit_kind
- is_integer_in_string = .False.
-!print*,''
-!print*,''
-!print*,'bite = ',bite
-!call bitstring_to_str( output(1), string_bite, Nint )
-! print *,  trim(output(1))
-!call bitstring_to_str( output(1), string, Nint )
-! print *,  trim(output(1))
- do i = 1, Nint
-  itot += popcnt(string(i))
-  itot_and += popcnt(ior(string(i),string_bite(i)))
- enddo
-!print*,'itot,itot_and',itot,itot_and
- if(itot == itot_and)then
-  is_integer_in_string = .True. 
- endif
-!pause 
 end

src/two_body_rdm/act_2_rdm.irp.f

@@ -145,6 +145,7 @@
  print*,''
  print*,'Providing act_2_rdm_spin_trace_mo '
  character*(128) :: name_file
+ PROVIDE all_mo_integrals
  name_file = 'act_2_rdm_spin_trace_mo'
  ispin = 4
  act_2_rdm_spin_trace_mo = 0.d0

src/two_rdm_routines/davidson_like_2rdm.irp.f

@@ -194,6 +194,7 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
 
     !$OMP DO SCHEDULE(dynamic)
    do k_a=istart+ishift,iend,istep
+!print *, 'aa', k_a, '/', iend
 
      krow = psi_bilinear_matrix_rows(k_a)
      ASSERT (krow <= N_det_alpha_unique)
@@ -282,6 +283,7 @@ subroutine orb_range_2_rdm_openmp_work_$N_int(big_array,dim1,norb,list_orb,ispin
 
      !$OMP DO SCHEDULE(dynamic)
    do k_a=istart+ishift,iend,istep
+!print *, 'ab', k_a, '/', iend
 
 
      ! Single and double alpha exitations