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43 lines
1.4 KiB
ReStructuredText
43 lines
1.4 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
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the wave function stored in the |EZFIO| database. If the wave function
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contains less than :math:`10^4` determinants, you can directly read it
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with the :ref:`qp_edit` command. Just run
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.. code::
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qp_edit file.ezfio
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.. important::
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The :ref:`qp_edit` mode virtually makes human-friendly the
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architecture of the |EZFIO| database through the use of a
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the text editor defined by the :envvar:`EDITOR` environment
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variable.
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Then, look for the word *hand* when you are in the :ref:`qp_edit`
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mode. If the research is negative, then it means that the wave
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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
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:command:`print_wf` command:
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.. code::
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qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf
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This program will, by default, print out the first :math:`10^4`
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determinants whatever the size of the wave function stored in the
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|EZFIO| directory. If you want to change the number of printed Slater
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determinants, just change the :option:`determinants n_det_print_wf`
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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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