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63 lines
1.7 KiB
ReStructuredText
63 lines
1.7 KiB
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 *n*, the number of core electrons. Calls
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:ref:`qp_set_mo_class` setting all |MOs| as ``Active``, except the
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:math:`n/2` first ones which are set as ``Core``. If pseudo-potentials
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are used, all the |MOs| are set as ``Active``.
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========== ========= ======= =======
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Range Default Small Large
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========== ========= ======= =======
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H -> He 0 0 0
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Li -> Be 0 0 2
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B -> Ne 2 2 2
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Na -> Mg 2 2 10
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Al -> Ar 10 2 10
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K -> Ca 10 10 18
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Sc -> Zn 10 10 18
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Ga -> Kr 18 10 18
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Rb -> Sr 18 18 36
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Y -> Cd 18 18 36
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In -> Xe 36 18 36
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Cs -> Ba 36 36 54
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La -> Hg 36 36 54
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Tl -> Rn 54 36 54
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Fr -> Ra 54 54 86
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Ac -> Cn 54 54 86
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Nh -> Og 86 54 86
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========== ========= ======= =======
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For elements on the right of the periodic table, `qp_set_frozen_core`
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will work as expected. But for elements on the left, a small core will
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be chosen. For example, a Carbon atom will have 2 core electrons, but a
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Lithium atom will have 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|--query] [(-l|-s|--large|--small) EZFIO_DIR
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.. option:: -q, --query
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Prints in the standard output the number of core electrons.
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.. option:: -s, --small
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Use a small core.
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.. option:: -l, --large
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Use a large core.
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