.. _PSI4OutFormat:

psi4/out format
===============

Class: :class:`PSI4OutFormat <dpdata.plugins.psi4.PSI4OutFormat>`


Psi4 output.

Note that both the energy and the gradient should be
printed into the output file.
















Conversions
-----------

.. _PSI4OutFormat_from_labeled_system:

Convert from this format to LabeledSystem
`````````````````````````````````````````

.. py:function:: dpdata.LabeledSystem(file_name: 'FileType', fmt: Literal['psi4/out'] = None) -> dpdata.system.LabeledSystem
   :noindex:
.. py:function:: dpdata.LabeledSystem.from_psi4_out(file_name: 'FileType') -> dpdata.system.LabeledSystem
   :noindex:

   
Read from Psi4 output.


:Parameters:

    **file_name** : FileType
        file name



:Returns:

    LabeledSystem
        converted system