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qp2/docs/source/users_guide/qp_set_frozen_core.rst

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.. _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``.
========== ========= ======= =======
Range Default Small Large
========== ========= ======= =======
H -> He 0 0 0
Li -> Be 0 0 2
B -> Ne 2 2 2
Na -> Mg 2 2 10
Al -> Ar 10 2 10
K -> Ca 10 10 18
Sc -> Zn 10 10 18
Ga -> Kr 18 10 18
Rb -> Sr 18 18 36
Y -> Cd 18 18 36
In -> Xe 36 18 36
Cs -> Ba 36 36 54
La -> Hg 36 36 54
Tl -> Rn 54 36 54
Fr -> Ra 54 54 86
Ac -> Cn 54 54 86
Nh -> Og 86 54 86
========== ========= ======= =======
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|--query] [(-l|-s|--large|--small) EZFIO_DIR
.. option:: -q, --query
Prints in the standard output the number of core electrons.
.. option:: -s, --small
Use a small core.
.. option:: -l, --large
Use a large core.