BEGIN_PROVIDER [double precision, mo_kinetic_integrals, (mo_num,mo_num)] implicit none BEGIN_DOC ! Kinetic energy integrals in the MO basis END_DOC if (read_mo_integrals_kinetic) then call ezfio_get_mo_one_e_ints_mo_integrals_kinetic(mo_kinetic_integrals) print *, 'MO kinetic integrals read from disk' else call ao_to_mo( & ao_kinetic_integrals, & size(ao_kinetic_integrals,1), & mo_kinetic_integrals, & size(mo_kinetic_integrals,1) & ) endif if (write_mo_integrals_kinetic) then call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(mo_kinetic_integrals) print *, 'MO kinetic integrals written to disk' endif END_PROVIDER BEGIN_PROVIDER [ double precision, mo_kinetic_integrals_diag,(mo_num)] implicit none integer :: i BEGIN_DOC ! diagonal elements of mo_kinetic_integrals or mo_kinetic_integrals_complex END_DOC if (is_complex) then integer :: k,i_shft PROVIDE mo_kinetic_integrals_kpts do k=1,kpt_num i_shft = (k-1)*mo_num_per_kpt do i=1,mo_num_per_kpt mo_kinetic_integrals_diag(i+i_shft) = dble(mo_kinetic_integrals_kpts(i,i,k)) enddo enddo else PROVIDE mo_kinetic_integrals do i=1,mo_num mo_kinetic_integrals_diag(i) = mo_kinetic_integrals(i,i) enddo endif END_PROVIDER