Fixed get_ao_bielec_integral

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -84,8 +84,8 @@ program fci_zmq
 
   if(do_pt2_end)then
     print*,'Last iteration only to compute the PT2'
-    threshold_selectors = 1.d0
-    threshold_generators = 0.9999d0
+    threshold_selectors = threshold_selectors_pt2
+    threshold_generators = threshold_generators_pt2
     TOUCH threshold_selectors threshold_generators
     E_CI_before(1:N_states) = CI_energy(1:N_states)
     call ZMQ_selection(0, pt2)

src/Determinants/occ_pattern.irp.f

@@ -76,27 +76,6 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
     enddo
   enddo
 
-!  !TODO DEBUG
-!  integer :: j,s
-!  do i=1,nd
-!    do j=1,i-1
-!      na=0
-!      do k=1,Nint
-!        if((d(k,1,j) /= d(k,1,i)).or. &
-!           (d(k,2,j) /= d(k,2,i))) then
-!          s=1
-!          exit
-!        endif
-!      enddo
-!      if ( j== 0 ) then
-!        print *,  'det ',i,' and ',j,' equal:'
-!        call debug_det(d(1,1,j),Nint)
-!        call debug_det(d(1,1,i),Nint)
-!        stop
-!      endif
-!    enddo
-!  enddo
-!  !TODO DEBUG
 end
 
 recursive subroutine  rec_occ_pattern_to_dets(list_todo,nt,list_a,na,d,nd,sze,amax,Nint)

src/Integrals_Bielec/map_integrals.irp.f

@@ -152,7 +152,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
 END_PROVIDER
 
 
-double precision function get_ao_bielec_integral(i,j,k,l,map)
+double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
   use map_module
   implicit none
   BEGIN_DOC
@@ -179,15 +179,16 @@ double precision function get_ao_bielec_integral(i,j,k,l,map)
       call bielec_integrals_index(i,j,k,l,idx)
       !DIR$ FORCEINLINE
       call map_get(map,idx,tmp)
-      get_ao_bielec_integral = dble(tmp)
+      tmp = tmp
     else
       ii = l-ao_integrals_cache_min
       ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
       ii = ior( ishft(ii,6), j-ao_integrals_cache_min)
       ii = ior( ishft(ii,6), i-ao_integrals_cache_min)
-      get_ao_bielec_integral = ao_integrals_cache(ii)
+      tmp = ao_integrals_cache(ii)
     endif
   endif
+  result = tmp
 end
 
 
@@ -676,6 +677,7 @@ integer function load_$ao_integrals(filename)
   real(integral_kind), pointer   :: val(:)
   integer                        :: iknd, kknd
   integer*8                      :: n, j
+  double precision               :: get_$ao_bielec_integral
   load_$ao_integrals = 1
   open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
   read(66,err=98,end=98) iknd, kknd