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QuantumPackage/docs/source/users_guide/printing.rst
2019-03-07 18:20:37 +01:00

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Printing the near-|FCI| wave function
=====================================
Once obtained the near-|FCI| energy, one can also take a closer look at
the wave function stored in the |EZFIO| database. If the wave function
contains less than :math:`10^4` determinants, you can directly read it
with the :ref:`qp_edit` command. Just run
.. code::
qp_edit file.ezfio
.. important::
The :ref:`qp_edit` mode virtually makes human-friendly the
architecture of the |EZFIO| database through the use of a
the text editor defined by the :envvar:`EDITOR` environment
variable.
Then, look for the word *hand* when you are in the :ref:`qp_edit`
mode. If the research is negative, then it means that the wave
function stored in the |EZFIO| database is too large to be edited
interactively in :ref:`qp_edit` mode. An alternative is to use the
:ref:`print_ci_vectors` program:
.. code::
qp_run print_ci_vectors file.ezfio > tee file.ezfio.wf
This program will, by default, print out the full set of determinants, whatever
the size of the wave function stored in the |EZFIO| directory.
.. seealso::
To get some additional information on the wave function, you can use
the :ref:`print_wf` program.