Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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/core_quantities.irp.f

@@ -36,3 +36,26 @@ BEGIN_PROVIDER [double precision, core_fock_operator, (mo_num,mo_num)]
   enddo
  enddo
 END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, h_core_ri, (mo_num, mo_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Core Hamiltonian with 3-index exchange integrals:
+ !
+ ! $\tilde{h}{pq} = h_{pq} - \frac{1}{2}\sum_{k} g(pk,kq)$
+ END_DOC
+
+ integer :: i,j, k
+
+ do j=1,mo_num
+   do i=1,mo_num
+     h_core_ri(i,j) = mo_one_e_integrals(i,j)
+   enddo
+   do k=1,mo_num
+     do i=1,mo_num
+       h_core_ri(i,j) = h_core_ri(i,j) - big_array_exchange_integrals(i,k,j)
+     enddo
+   enddo
+ enddo
+END_PROVIDER
+

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

src/zmq/utils.irp.f

@@ -1226,8 +1226,8 @@ integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending)
   integer                        :: rc
   character*(64)                 :: reply
 
-  if (.not.sending) return
   zmq_delete_tasks_async_recv = 0
+  if (.not.sending) return
 
   reply = ''
   rc = f77_zmq_recv(zmq_to_qp_run_socket,reply,64,0)