Fixed the pt_charges bug:

+ added the pt_charges integrals to the usual v_ne
  + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)

src/ao_one_e_ints/pot_ao_ints.irp.f

@@ -104,6 +104,9 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)]
     IF(do_pseudo) THEN
        ao_integrals_n_e += ao_pseudo_integrals
     ENDIF
+    IF(point_charges) THEN
+       ao_integrals_n_e += ao_integrals_pt_chrg
+    ENDIF
 
   endif
 

src/hartree_fock/10.hf.bats

@@ -43,12 +43,11 @@ python write_pt_charges.py ${EZFIO}
 qp set nuclei point_charges True
 qp run scf | tee ${EZFIO}.pt_charges.out
   energy="$(ezfio get hartree_fock energy)"
-good=-92.76613324421798
+good=-92.79920682236470
   eq $energy $good $thresh
 rm -rf $EZFIO
 }
 
-
 @test "H2_1" { # 1s
   run h2_1.ezfio -1.005924963288527
 }
@@ -85,6 +84,8 @@ rm -rf $EZFIO
   run hcn.ezfio -92.88717500035233
 }
 
+
+
 @test "B-B" { # 3s
   run b2_stretched.ezfio -48.9950585434279
 }

src/nuclei/nuclei.irp.f

@@ -206,7 +206,12 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
      enddo
      nuclear_repulsion *= 0.5d0
      if(point_charges)then
-      nuclear_repulsion += pt_chrg_nuclei_interaction + pt_chrg_interaction
+      print*,'bear nuclear repulsion = ',nuclear_repulsion 
+      print*,'adding the interaction between the nuclein and the point charges'
+      print*,'to the usual nuclear repulsion '
+      nuclear_repulsion += pt_chrg_nuclei_interaction 
+      print*,'new nuclear repulsion =  ',nuclear_repulsion 
+      print*,'WARNING: we do not add the interaction between the point charges themselves'
      endif
    end if
 

src/nuclei/point_charges.irp.f

@@ -205,5 +205,8 @@ BEGIN_PROVIDER [ double precision, pt_chrg_nuclei_interaction]
  enddo
  print*,'Interaction between point charges and nuclei'
  print*,'pt_chrg_nuclei_interaction = ',pt_chrg_nuclei_interaction
+ if(point_charges)then
+  provide pt_chrg_interaction
+ endif
 END_PROVIDER