Merge branch 'dev' into csf

src/ao_one_e_ints/EZFIO.cfg

@@ -98,3 +98,11 @@ type: Threshold
 doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
 interface: ezfio,provider,ocaml
 default: 1.e-6
+
+[ao_one_e_integrals_threshold]
+type: Threshold
+doc: If | (p|q) | < `ao_one_e_integrals_threshold` then (p|q) is zero
+interface: ezfio,provider,ocaml
+default: 1.e-15
+ezfio_name: threshold_ao
+

src/ao_one_e_ints/screening.irp.f

@@ -4,7 +4,7 @@ logical function ao_one_e_integral_zero(i,k)
 
   ao_one_e_integral_zero = .False.
   if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then
-    if (ao_overlap_abs(i,k) < ao_integrals_threshold) then
+    if (ao_overlap_abs(i,k) < ao_one_e_integrals_threshold) then
         ao_one_e_integral_zero = .True.
         return
     endif

src/mo_two_e_ints/integrals_3_index.irp.f

@@ -2,9 +2,9 @@
 &BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_num,mo_num, mo_num)]
  implicit none
  BEGIN_DOC
- ! big_array_coulomb_integrals(i,j)  = <ij|ij> = (ii|jj)
+ ! big_array_coulomb_integrals(j,i,k)  = <ij|kj> = (ik|jj)
  !
- ! big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
+ ! big_array_exchange_integrals(i,j,k) = <ij|jk> = (ij|kj)
  END_DOC
  integer :: i,j,k,l
  double precision :: get_two_e_integral