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34 lines
1.2 KiB
ReStructuredText
34 lines
1.2 KiB
ReStructuredText
Printing the near |FCI| wave function
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=====================================
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Once obtained the near |FCI| energy, one can also take a closer look at the wave function stored in the |EZFIO| database.
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If the wave function contains less than :math:`10^4` determinants, you can directly read it with the
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:ref:`qp_edit` command. Just run
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.. code::
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qp_edit hcn
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.. important::
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The :ref:`qp_edit` mode virtually makes human-friendly the architecture of the |EZFIO| database
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through *vim*-like editor.
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Then, look for the word "hand" when you are in the :ref:`qp_edit` mode. If the research is negative,
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then it means that the wave function stored in the |EZFIO| database is too large to be edited
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interactively in :ref:`qp_edit` mode. An alternative is to use the :command:`print_wf` command:
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.. code::
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qp_run print_wf hcn | tee hcn.fci_natorb.wf
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This program will, by default, print out the first :math:`10^4` determinants whatever the size of the wave function stored in the |EZFIO| folder. If you want to change the number of printed Slater determinants, just change the :option:`determinants n_det_print_wf` keyword using the :ref:`qp_edit` tool.
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.. seealso::
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The documentation of the :ref:`print_wf` program.
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