mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:03:37 +01:00
69 lines
1.6 KiB
ReStructuredText
69 lines
1.6 KiB
ReStructuredText
.. _qp_edit:
|
|
|
|
=======
|
|
qp_edit
|
|
=======
|
|
|
|
.. program:: qp_edit
|
|
|
|
|
|
This command reads the content of the |EZFIO| directory and creates
|
|
a temporary file containing the data. The data is presented as a
|
|
*ReStructured Text* (rst) document, where each section corresponds to
|
|
the corresponding |qp| module. The content of the file can be modified
|
|
to change the input parameters. When the text editor is closed, the
|
|
updated data is saved into the |EZFIO| directory.
|
|
|
|
.. note::
|
|
The text editor which will be opened is defined by the :envvar:`EDITOR`
|
|
environment variable. If this variable is not set, the :command:`vi`
|
|
text editor will be used by default.
|
|
|
|
.. warning::
|
|
When the wave function is too large (more than 10 000 determinants), the
|
|
determinants are not displayed.
|
|
|
|
.. note::
|
|
On some machines the terminal will be stuck in inverted colors after using
|
|
qp_edit. To Avoid this problem, put in your :file:`$HOME/.vimrc`::
|
|
|
|
set t_ti=
|
|
set t_te=
|
|
|
|
|
|
Usage
|
|
-----
|
|
|
|
.. code:: bash
|
|
|
|
qp_edit [-c] [-h] [-n <int>] [-s <range>] [--] EZFIO_DIR
|
|
|
|
.. option:: -c, --check
|
|
|
|
Checks the input data
|
|
|
|
.. option:: -h, --help
|
|
|
|
Print the help text and exits
|
|
|
|
.. option:: -n, --ndet=<int>
|
|
|
|
Truncates the wavefunction to the target number of determinants
|
|
|
|
.. option:: -s, --state=<range>
|
|
|
|
Select the states to extract from the |EZFIO| directory, using the same conventions
|
|
as :ref:`qp_set_mo_class`. See example below.
|
|
|
|
|
|
Example
|
|
-------
|
|
|
|
.. code:: bash
|
|
|
|
qp_edit --state="[1,3-5]" test.ezfio
|
|
|
|
Removes all states except states 1,3,4 and 5 from :file:`test.ezfio`.
|
|
The resulting |EZFIO| directory has 4 states.
|
|
|