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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
76 lines
1.2 KiB
ReStructuredText
76 lines
1.2 KiB
ReStructuredText
.. _qp_set_mo_class:
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qp_set_mo_class
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===============
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.. TODO
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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 [FLAGS] <EZFIO_DIRECTORY>
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Flags:
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[-act range] [-core range] [-del range]
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[-inact range] [-q] [-virt range]
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[-help]
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.. option:: -act <range>
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Range of active orbitals
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.. option:: -core <range>
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Range of core orbitals
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.. option:: -del <range>
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Range of deleted orbitals
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.. option:: -inact <range>
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Range of inactive orbitals
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.. option:: -q
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Query: print the current masks
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.. option:: -virt <range>
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Range of virtual orbitals
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.. option:: -help, -?
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