.. _file_calc.h:

File calc.h
===========


Header for thermochemistry calculation functions. 


Definition (``calc.h``)
-----------------------




Detailed Description
--------------------

Le Nhan Pham 

2025

This header file declares functions for performing various thermochemistry calculations including ensemble averaging, moment of inertia calculations, thermodynamic property calculations, and vibrational contributions. 




Includes
--------


- ``chemsys.h`` (:ref:`file_chemsys.h`)

- ``iostream``

- ``string``

- ``vector``






Namespaces
----------


- :ref:`namespace_calc`


Classes
-------


- :ref:`exhale_struct_structcalc_1_1ThermoResult`


Functions
---------


- :ref:`exhale_function_namespacecalc_1ac7da948a3d571d6ffaa522d5ef3a5358`

- :ref:`exhale_function_namespacecalc_1ab1264b204ac9afa394ffab8ef5567022`

- :ref:`exhale_function_namespacecalc_1a1a1fb7fad14d81ad705f5fe24712b047`

- :ref:`exhale_function_namespacecalc_1a581f703973b22c35574fd48cb6ebc68a`

- :ref:`exhale_function_namespacecalc_1a128d77d04972bc013f56403c7f9e4f0e`

- :ref:`exhale_function_namespacecalc_1a535d33e17ac85525495f34140eb85b71`

- :ref:`exhale_function_namespacecalc_1a90f2f212012208e2cdccce1fe10bb29b`

- :ref:`exhale_function_namespacecalc_1a85484cc72c630b3f373b30b9ecd71386`

- :ref:`exhale_function_namespacecalc_1a9115938dfa1712806362cf39a8b1b811`

- :ref:`exhale_function_namespacecalc_1a83b147572b28076489462c43d647d444`