mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 11:03:49 +01:00
70 lines
1.2 KiB
ReStructuredText
70 lines
1.2 KiB
ReStructuredText
|
.. _qp_set_mo_class:
|
||
|
|
|
||
|
|
qp_set_mo_class
|
||
|
|
===============
|
||
|
|
|
||
|
|
.. program:: qp_set_mo_class
|
||
|
|
|
||
|
|
|
||
|
|
This command sets the orbital classes in an |EZFIO| directory.
|
||
|
|
|
||
|
|
Core
|
||
|
|
MOs which are always doubly occupied
|
||
|
|
|
||
|
|
Deleted
|
||
|
|
MOs which are never occupied
|
||
|
|
|
||
|
|
Active
|
||
|
|
MOs in which any number of holes/particles can be made
|
||
|
|
|
||
|
|
Inactive
|
||
|
|
MOs in which only holes can be made
|
||
|
|
|
||
|
|
Virtual
|
||
|
|
MOs in which only particles can be made
|
||
|
|
|
||
|
|
To avoid errors, all the MOs should be given a class.
|
||
|
|
The range of MOs are given like the ranges in |SLURM| commands. For example,
|
||
|
|
``"[36-53,72-107,126-131]"``.
|
||
|
|
|
||
|
|
.. tip::
|
||
|
|
To quickly setup a frozen core calculation, the script :ref:`qp_set_frozen_core`
|
||
|
|
can be used.
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Usage
|
||
|
|
-----
|
||
|
|
|
||
|
|
.. code:: bash
|
||
|
|
|
||
|
|
qp_set_mo_class [-a <range>] [-c <range>] [-d <range>] [-h] [-i <range>]
|
||
|
|
[-q] [-v <range>] [--] EZFIO_DIR
|
||
|
|
|
||
|
|
.. option:: -a, --act=<range>
|
||
|
|
|
||
|
|
Range of active orbitals
|
||
|
|
|
||
|
|
.. option:: -c, --core=<range>
|
||
|
|
|
||
|
|
Range of core orbitals
|
||
|
|
|
||
|
|
.. option:: -d, --del=<range>
|
||
|
|
|
||
|
|
Range of deleted orbitals
|
||
|
|
|
||
|
|
.. option:: -i, --inact=<range>
|
||
|
|
|
||
|
|
Range of inactive orbitals
|
||
|
|
|
||
|
|
.. option:: -q, --query
|
||
|
|
|
||
|
|
Print the |MO| classes
|
||
|
|
|
||
|
|
.. option:: -v, --virt=<range>
|
||
|
|
|
||
|
|
Range of virtual orbitals
|
||
|
|
|
||
|
|
|
||
|
|
|