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70 lines
1.2 KiB
ReStructuredText
70 lines
1.2 KiB
ReStructuredText
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.. _qp_set_mo_class:
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qp_set_mo_class
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===============
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.. program:: qp_set_mo_class
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This command sets the orbital classes in an |EZFIO| directory.
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Core
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MOs which are always doubly occupied
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Deleted
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MOs which are never occupied
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Active
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MOs in which any number of holes/particles can be made
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Inactive
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MOs in which only holes can be made
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Virtual
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MOs in which only particles can be made
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To avoid errors, all the MOs should be given a class.
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The range of MOs are given like the ranges in |SLURM| commands. For example,
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``"[36-53,72-107,126-131]"``.
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.. tip::
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To quickly setup a frozen core calculation, the script :ref:`qp_set_frozen_core`
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can be used.
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Usage
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-----
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.. code:: bash
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qp_set_mo_class [-a <range>] [-c <range>] [-d <range>] [-h] [-i <range>]
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[-q] [-v <range>] [--] EZFIO_DIR
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.. option:: -a, --act=<range>
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Range of active orbitals
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.. option:: -c, --core=<range>
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Range of core orbitals
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.. option:: -d, --del=<range>
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Range of deleted orbitals
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.. option:: -i, --inact=<range>
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Range of inactive orbitals
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.. option:: -q, --query
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Print the |MO| classes
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.. option:: -v, --virt=<range>
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Range of virtual orbitals
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