Update pair_beck docs

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Richard Berger
2020-02-14 09:17:44 +01:00
parent bfaae6860e
commit e339e1735d
3 changed files with 21 additions and 30 deletions

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\documentstyle[12pt]{article}
\begin{document}
$$
E\left(r\right) = A \exp\left[-\alpha r - \beta r^6\right] -
\frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right)
\qquad r < R_c
$$
\end{document}

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.. index:: pair\_style beck
.. index:: pair_style beck
pair\_style beck command
========================
pair_style beck command
=======================
pair\_style beck/gpu command
============================
pair_style beck/gpu command
===========================
pair\_style beck/omp command
============================
pair_style beck/omp command
===========================
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
pair_style beck Rc
@ -23,10 +23,10 @@ Examples
""""""""
.. parsed-literal::
.. code-block:: LAMMPS
pair_style beck 8.0
pair_coeff \* \* 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0
Description
@ -36,8 +36,10 @@ Style *beck* computes interactions based on the potential by
:ref:`(Beck) <Beck>`, originally designed for simulation of Helium. It
includes truncation at a cutoff distance Rc.
.. image:: Eqs/pair_beck.jpg
:align: center
.. math::
E(r) &= A \exp\left[-\alpha r - \beta r^6\right] - \frac{B}{\left(r^2+a^2\right)^3} \left(1+\frac{2.709+3a^2}{r^2+a^2}\right) \qquad r < R_c \\
The following coefficients must be defined for each pair of atoms
types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
@ -45,15 +47,15 @@ above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands.
* A (energy units)
* B (energy-distance\^6 units)
* a (distance units)
* alpha (1/distance units)
* beta (1/distance\^6 units)
* :math:`A` (energy units)
* :math:`B` (energy-distance\^6 units)
* :math:`a` (distance units)
* :math:`\alpha` (1/distance units)
* :math:`\beta` (1/distance\^6 units)
* cutoff (distance units)
The last coefficient is optional. If not specified, the global cutoff
Rc is used.
:math:`R_c` is used.
----------
@ -108,7 +110,7 @@ This pair style can only be used via the *pair* keyword of the
Restrictions
""""""""""""
none
none
Related commands
""""""""""""""""