mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-26 15:12:19 +02:00
32 lines
762 B
ReStructuredText
32 lines
762 B
ReStructuredText
.. _qp_set_frozen_core:
|
|
|
|
==================
|
|
qp_set_frozen_core
|
|
==================
|
|
|
|
.. program:: qp_set_frozen_core
|
|
|
|
Automatically finds *n*, the number of core electrons. Calls
|
|
:ref:`qp_set_mo_class` setting all |MOs| as ``Active``, except the
|
|
:math:`n/2` first ones which are set as ``Core``. If pseudo-potentials
|
|
are used, all the |MOs| are set as ``Active``.
|
|
|
|
For elements on the right of the periodic table, `qp_set_frozen_core`
|
|
will work as expected. But for elements on the left, a small core will
|
|
be chosen. For example, a Carbon atom will have 2 core electrons, but a
|
|
Lithium atom will have zero.
|
|
|
|
Usage
|
|
-----
|
|
|
|
.. code:: bash
|
|
|
|
qp_set_frozen_core [-q] EZFIO_DIR
|
|
|
|
|
|
.. option:: -q
|
|
|
|
Prints in the standard output the number of core electrons.
|
|
|
|
|