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Update potentials.rst
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Trovemaster committed Jun 5, 2023
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Expand Up @@ -128,16 +128,12 @@ where

- 'Labels' are the parameter name, for printing purposes only;
- 'n1', 'n2', 'n3', ... are the 'powers' of an expansion term, e.g.

.. math::
V(r_1,r_2,r_3,r_4,r_5, r_6) = \sum_{n_1,n_2,n_3,n_4,n_5,n_1} f_{n_1,n_2,n_3,n_4,n_5,n_1} \xi_1^{n_1} \xi_2^{n_2} \xi_3^{n_3} \xi_4^{n_4} \xi_5^{n_5} \xi_6^{n_6}
:math:`V(r_1,r_2,r_3,r_4,r_5, r_6) = \sum_{n_1,n_2,n_3,n_4,n_5,n_1} f_{n_1,n_2,n_3,n_4,n_5,n_1} \xi_1^{n_1} \xi_2^{n_2} \xi_3^{n_3} \xi_4^{n_4} \xi_5^{n_5} \xi_6^{n_6}`
- 'Index' is a switch to indicate if the corresponding parameter was fitted or can be fitted, with no impact on any evaluations of the PEF values.
- 'Values' are the actual potential parameters. Their order is not important for this implementation as long as the corresponding powers are defined.



In case the definition of PEF requires also structural parameters, such as equilibrium bond lengths :math:`r_{\rm e}`\ , equilibrium inter-bond angles :math:`\alpha_{\rm e}`, Morse exponents :math:`a` etc., in the ``COEFF Powers`` form these parameters should be listed exactly in the order expected by the implemented of the PEF (similar to the ``COEFF LIST`` form), but with dummy "powers" columns so that their 'values' appear in the right column. For example:
::

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