BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)] implicit none BEGIN_DOC ! Kinetic energy integrals in the MO basis END_DOC integer :: i,j print *, 'Providing MO N-e integrals' if (read_mo_integrals_n_e) then call ezfio_get_mo_one_e_ints_mo_integrals_n_e_complex(mo_integrals_n_e_complex) print *, 'MO N-e integrals read from disk' else print *, 'Providing MO N-e integrals from AO N-e integrals' call ao_to_mo_complex( & ao_integrals_n_e_complex, & size(ao_integrals_n_e_complex,1), & mo_integrals_n_e_complex, & size(mo_integrals_n_e_complex,1) & ) endif if (write_mo_integrals_n_e) then call ezfio_set_mo_one_e_ints_mo_integrals_n_e_complex(mo_integrals_n_e_complex) print *, 'MO N-e integrals written to disk' endif END_PROVIDER !============================================! ! ! ! kpts ! ! ! !============================================! BEGIN_PROVIDER [complex*16, mo_integrals_n_e_kpts, (mo_num_per_kpt,mo_num_per_kpt,kpt_num)] implicit none BEGIN_DOC ! Kinetic energy integrals in the MO basis END_DOC integer :: i,j print *, 'Providing MO N-e integrals' if (read_mo_integrals_n_e) then call ezfio_get_mo_one_e_ints_mo_integrals_n_e_kpts(mo_integrals_n_e_kpts) print *, 'MO N-e integrals read from disk' else print *, 'Providing MO N-e integrals from AO N-e integrals' call ao_to_mo_kpts( & ao_integrals_n_e_kpts, & size(ao_integrals_n_e_kpts,1), & mo_integrals_n_e_kpts, & size(mo_integrals_n_e_kpts,1) & ) endif if (write_mo_integrals_n_e) then call ezfio_set_mo_one_e_ints_mo_integrals_n_e_kpts(mo_integrals_n_e_kpts) print *, 'MO N-e integrals written to disk' endif END_PROVIDER