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use k_B for Boltzmann constant

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Axel Kohlmeyer
2022-08-23 00:04:25 -04:00
parent 0eefdf8a87
commit 18f10a6a0d
14 changed files with 36 additions and 35 deletions
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doc/src/compute_temp_eff.rst
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@ -34,7 +34,7 @@ The temperature is calculated by the formula
.. math::
\text{KE} = \frac{\text{dim}}{2} N k T,
\text{KE} = \frac{\text{dim}}{2} N k_B T,
where KE is the total kinetic energy of the group of atoms (sum of
:math:`\frac12 m v^2` for nuclei and sum of
@ -42,7 +42,7 @@ where KE is the total kinetic energy of the group of atoms (sum of
includes the radial electron velocity contributions), dim = 2 or 3 is the
dimensionality of the simulation, :math:`N` is the number of atoms (only total
number of nuclei in the eFF (see the :doc:`pair_eff <pair_style>`
command) in the group, :math:`k` is the Boltzmann constant, and :math:`T` is
command) in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is
the absolute temperature. This expression is summed over all nuclear and
electronic degrees of freedom, essentially by setting the kinetic contribution
to the heat capacity to :math:`\frac32 k` (where only nuclei contribute). This