mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
53 lines
1.0 KiB
ReStructuredText
53 lines
1.0 KiB
ReStructuredText
.. _ks_scf:
|
|
|
|
.. program:: ks_scf
|
|
|
|
======
|
|
ks_scf
|
|
======
|
|
|
|
|
|
|
|
|
|
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:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`density_for_dft`
|
|
* :c:data:`io_ao_one_e_integrals`
|
|
* :c:data:`io_mo_one_e_integrals`
|
|
* :c:data:`mu_erf_dft`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`check_coherence_functional`
|
|
* :c:func:`create_guess`
|
|
* :c:func:`orthonormalize_mos`
|
|
* :c:func:`run`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`fock_matrix_ao_alpha`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`density_for_dft`
|
|
* :c:data:`io_ao_one_e_integrals`
|
|
* :c:data:`io_mo_one_e_integrals`
|
|
* :c:data:`level_shift`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_label`
|