quantum_package/src/Integrals_Monoelec/pot_mo_ints.irp.f

BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num,mo_tot_num)]
 implicit none
 BEGIN_DOC
! interaction nuclear electron on the MO basis
 END_DOC

  if (read_mo_one_integrals) then
     call ezfio_get_mo_basis_integral_nuclear(mo_nucl_elec_integral)
    print *,  'MO N-e integrals read from disk'
  else
    call ao_to_mo(                                                   &
        ao_nucl_elec_integral,                                       &
        size(ao_nucl_elec_integral,1),                               &
        mo_nucl_elec_integral,                                       &
        size(mo_nucl_elec_integral,1)                                &
        )
  endif
  if (write_mo_one_integrals) then
     call ezfio_set_mo_basis_integral_nuclear(mo_nucl_elec_integral)
    print *,  'MO N-e integrals written to disk'
  endif

END_PROVIDER


BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num,mo_tot_num,nucl_num)]
 implicit none
 BEGIN_DOC
! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)> 
! where Rk is the geometry of the kth atom
 END_DOC

 integer :: k
 mo_nucl_elec_integral_per_atom = 0.d0
 do k = 1, nucl_num 
   call ao_to_mo(                                                    &
       ao_nucl_elec_integral_per_atom(1,1,k),                        &
       size(ao_nucl_elec_integral_per_atom,1),                       &
       mo_nucl_elec_integral_per_atom(1,1,k),                        &
       size(mo_nucl_elec_integral_per_atom,1)                        &
       )
 enddo

END_PROVIDER