mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
43 lines
1.4 KiB
ReStructuredText
43 lines
1.4 KiB
ReStructuredText
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
|
|
:command:`print_wf` command:
|
|
|
|
.. code::
|
|
|
|
qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf
|
|
|
|
This program will, by default, print out the first :math:`10^4`
|
|
determinants whatever the size of the wave function stored in the
|
|
|EZFIO| directory. 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.
|
|
|
|
.. seealso::
|
|
|
|
The documentation of the :ref:`print_wf` program.
|
|
|
|
|