program H_CORE_guess BEGIN_DOC ! Produce `H_core` MO orbital ! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ END_DOC implicit none character*(64) :: label mo_coef = ao_ortho_lowdin_coef TOUCH mo_coef label = "Guess" call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, & size(mo_mono_elec_integral,1), & size(mo_mono_elec_integral,2),label) print *, 'save mos' call save_mos end