rs_ks_scf

Produce Range_separated_Kohn_Sham MO orbital output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef

Needs:

  • density_for_dft

  • io_ao_one_e_integrals

  • io_mo_one_e_integrals

  • mu_erf_dft

  • read_wf

Calls:

  • create_guess()

  • orthonormalize_mos()

  • run()

Touches:

  • fock_matrix_ao_alpha

  • fock_matrix_ao_alpha

  • fock_matrix_ao_alpha

  • fock_matrix_ao_alpha

  • mo_coef

  • density_for_dft

  • io_ao_one_e_integrals

  • io_mo_one_e_integrals

  • level_shift

  • mo_coef

  • mo_label