qc2.ase.dirac_io
================

.. py:module:: qc2.ase.dirac_io

.. autoapi-nested-parse::

   Input/Output functions for Rose.



Attributes
----------

.. autoapisummary::

   qc2.ase.dirac_io._scf_energy_re
   qc2.ase.dirac_io._mp_energy_re
   qc2.ase.dirac_io._cc_energy_re
   qc2.ase.dirac_io._cct_energy_re
   qc2.ase.dirac_io._ci_energy_re


Functions
---------

.. autoapisummary::

   qc2.ase.dirac_io._update_dict
   qc2.ase.dirac_io._replace_underscores
   qc2.ase.dirac_io._format_value
   qc2.ase.dirac_io._write_block
   qc2.ase.dirac_io.write_dirac_in
   qc2.ase.dirac_io.read_dirac_out


Module Contents
---------------

.. py:function:: _update_dict(dictionary: Dict[str, Any], key: str, value: Any) -> Dict[str, Any]

   Updates a dict with a new key-value pair and put it at first position.

   :param dictionary: The original dictionary to be updated.
   :param key: The key of the new element to be added.
   :param value: The value of the new element to be added.

   :returns: The updated dictionary with the new key-value pair at first position.


.. py:function:: _replace_underscores(dictionary: Dict[str, Any]) -> Dict[str, Any]

   Recursively replaces underscores in dict keys and values with spaces.

   :param dictionary: The dictionary to be processed.

   :returns: The dictionary with underscores replaced by spaces.


.. py:function:: _format_value(arg: Any) -> str

   Formats the input value.

   :param arg: The value to be formatted.

   :returns: The formatted value as a string.


.. py:function:: _write_block(name: str, args: Dict[str, Any]) -> str

   Writes a block of formatted data.

   :param name: The name of the block.
   :param args: The dictionary containing the data for the block.

   :returns: The formatted block as a string.


.. py:function:: write_dirac_in(input_filename: str, **params: Dict[str, Any])

   Writes DIRAC input data to a file.

   :param input_filename: input file to be generated.
   :param params: Additional parameters for the DIRAC input.

   :returns: None.


.. py:data:: _scf_energy_re

.. py:data:: _mp_energy_re

.. py:data:: _cc_energy_re

.. py:data:: _cct_energy_re

.. py:data:: _ci_energy_re

.. py:function:: read_dirac_out(output_filename: str) -> Dict[str, Any]

   Reads DIRAC output data from a file.

   :param output_filename: The DIRAC output file.

   :returns: A dictionary containing the extracted data from the DIRAC output.