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) = - ! 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