BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)] implicit none integer :: i,j,n,l BEGIN_DOC ! array of the one-electron Hamiltonian on the |MO| basis : ! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed) END_DOC print*,'Providing the one-electron integrals' IF (read_mo_one_e_integrals) THEN call ezfio_get_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals) ELSE mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals ENDIF IF (write_mo_one_e_integrals) THEN call ezfio_set_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals) print *, 'MO one-e integrals written to disk' ENDIF call nullify_small_elements(mo_num,mo_num,mo_one_e_integrals,size(mo_one_e_integrals,1),1.d-10) END_PROVIDER