mirror of
https://github.com/LCPQ/quantum_package
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60 lines
1.4 KiB
ReStructuredText
60 lines
1.4 KiB
ReStructuredText
.. _qp_edit:
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=======
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qp_edit
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=======
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.. program:: qp_edit
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This command reads the content of the |EZFIO| directory and creates a temporary
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file containing the data. The data is presented as a *ReStructured Text* (rst)
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document, where each section corresponds to the corresponding |qp| module. The
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content of the file can be modified to change the input parameters. When the
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text editor is closed, the updated data is saved into the |EZFIO| directory.
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.. note::
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The text editor which will be opened is defined by the :envvar:`EDITOR`
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environment variable. If this variable is not set, the :command:`vi`
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text editor will be used by default.
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.. warning::
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When the wave function is too large (more than 10 000 determinants), the
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determinants are not displayed.
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Usage
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-----
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.. code:: bash
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qp_edit [-c] [-h] [-n <int>] [-s <range>] [--] EZFIO_DIR
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.. option:: -c, --check
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Checks the input data
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.. option:: -h, --help
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Print the help text and exits
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.. option:: -n, --ndet=<int>
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Truncates the wavefunction to the target number of determinants
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.. option:: -s, --state=<range>
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Select the states to extract from the |EZFIO| directory, using the same conventions
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as :ref:`qp_set_mo_class`. See example below.
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Example
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-------
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.. code:: bash
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qp_edit --state="[1,3-5]" test.ezfio
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Removes all states except states 1,3,4 and 5 from :file:`test.ezfio`. The
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resulting |EZFIO| directory has 4 states.
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