KS_SCF(1)

NAME
ks_scf - | Quantum Package > Produce 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:

•   io_mo_one_e_integrals

•   mu_erf_dft

•   density_for_dft

•   io_ao_one_e_integrals

    Calls:

•   check_coherence_functional()

•   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

AUTHOR
A. Scemama, E. Giner

COPYRIGHT
2019, A. Scemama, E. Giner