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32 lines
769 B
ReStructuredText
32 lines
769 B
ReStructuredText
.. _qp_set_frozen_core:
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==================
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qp_set_frozen_core
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==================
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.. program:: qp_set_frozen_core
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Automatically finds :math:`n`, the number of core electrons. Calls
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:ref:`qp_set_mo_class` setting all |MOs| as ``Active``, except the :math:`n/2`
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first ones which are set as ``Core``. If pseudo-potentials are used, all the
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|MOs| are set as ``Active``.
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For elements on the right of the periodic table, `qp_set_frozen_core` will
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work as expected. But for elements on the left, a small core will be chosen. For
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example, a Carbon atom will have 2 core electrons, but a Lithium atom will have
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zero.
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Usage
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-----
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.. code:: bash
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qp_set_frozen_core [-q] EZFIO_DIR
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.. option:: -q
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Prints in the standard output the number of core electrons.
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