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add unit conversion to pair style tersoff/mod and tersoff/mod/c

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Axel Kohlmeyer
2020-06-24 21:14:00 -04:00
parent 00332d299b
commit 85097df2ba
4 changed files with 109 additions and 3 deletions
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doc/src/pair_tersoff_mod.rst
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@ -74,7 +74,7 @@ formulation of the V_ij term, where it contains an additional c0 term.
.. math::
V_{ij} & = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) + c_0 \right]
V_{ij} = f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) + c_0 \right]
The modified cutoff function :math:`f_C` proposed by :ref:`(Murty) <Murty>` and
having a continuous second-order differential is employed. The