Integrated in main program

plugins/FourIdx/four_idx.irp.f

@@ -1,53 +0,0 @@
-program FourIdx
-  use map_module
-  implicit none
-  BEGIN_DOC
-! Performs a four index transformation of the two-electron integrals
-  END_DOC
-
-  type(map_type) :: test_map
-  integer(key_kind)              :: key_max
-  integer(map_size_kind)         :: sze
-
-  call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
-  sze = key_max
-  call map_init(test_map,sze)
-    
-!  call four_index_transform(ao_integrals_map,test_map,               &
-!      mo_coef, size(mo_coef,1),                                      &
-!      1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num,                    &
-!      1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
-
-  double precision :: t0,t1
-  call wall_time(t0)
-  call four_index_transform_sym(ao_integrals_map,test_map,               &
-      mo_coef, size(mo_coef,1),                                      &
-      1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num,                    &
-      1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
-  call wall_time(t1)
-  print *,  'Time: ', t1-t0, 's'
-
-  integer :: i,j,k,l
-  real(integral_kind) :: integral1, integral2
-
-  provide mo_bielec_integrals_in_map
-
-  do i=1,mo_tot_num
-    do j=1,mo_tot_num
-      do k=1,mo_tot_num
-        do l=1,mo_tot_num
-          call bielec_integrals_index(i,j,k,l,key_max)
-          call map_get(test_map,key_max,integral1)
-          call map_get(mo_integrals_map,key_max,integral2)
-          if (dabs(integral2) >=1.d-10 ) then
-          if (dabs(integral1 / integral2 -1.d0) > .001d0) then
-            print *,  i,j,k,l
-            print *,  integral1, integral2
-            print *,  ''
-          endif
-          endif
-        enddo
-      enddo
-    enddo
-  enddo
-end

plugins/FourIdx/four_index_sym.irp.f

@@ -67,7 +67,7 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB,            &
 
   allocate(l_pointer(l_start:l_end+1), value((i_max*k_max)) )
   ii = 1_8
-  !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx,ii) 
+  !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,ik,idx) 
   do l=l_start,l_end
     !$OMP SINGLE
     l_pointer(l) = ii
@@ -102,8 +102,10 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB,            &
       !$OMP END SINGLE
     enddo
   enddo
-  !$OMP END PARALLEL  
+  !$OMP SINGLE
   l_pointer(l_end+1) = ii
+  !$OMP END SINGLE
+  !$OMP END PARALLEL  
   deallocate(value)
 
 !INPUT DATA

plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Perturbation Selectors_full Generators_full ZMQ 
+Perturbation Selectors_full Generators_full ZMQ FourIdx

src/Integrals_Bielec/mo_bi_integrals.irp.f

@@ -117,7 +117,16 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
     endif
     
   else
-    call add_integrals_to_map(full_ijkl_bitmask_4)
+!    call add_integrals_to_map(full_ijkl_bitmask_4)
+    call four_index_transform_sym(ao_integrals_map,mo_integrals_map,   &
+        mo_coef, size(mo_coef,1),                                      &
+        1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num,                    &
+        1, 1, 1, 1, mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num)
+  
+    integer*8                      :: get_mo_map_size, mo_map_size
+    mo_map_size = get_mo_map_size()
+    
+    print*,'Molecular integrals provided'
   endif
   if (write_mo_integrals) then
     call ezfio_set_work_empty(.False.)