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Merge pull request #226 from akohlmey/pair-gauss-mixing

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add mixing support for pair styles gauss and gauss/cut
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sjplimp
2016-10-19 08:37:32 -06:00
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parent e0ed218cc4 7b7cb297e6
commit 393337e7cf
5 changed files with 110 additions and 12 deletions
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27
doc/src/pair_gauss.txt
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@ -106,8 +106,31 @@ more instructions on how to use the accelerated styles effectively.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
These pair styles do not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly.
For atom type pairs I,J and I != J, the A, B, H, sigma_h, r_mh
parameters, and the cutoff distance for these pair styles can be mixed:
A (energy units)
sqrt(1/B) (distance units, see below)
H (energy units)
sigma_h (distance units)
r_mh (distance units)
cutoff (distance units):ul
The default mix value is {geometric}.
Only {arithmetic} and {geometric} mix values are supported.
See the "pair_modify" command for details.
The A and H parameters are mixed using the same rules normally
used to mix the "epsilon" parameter in a Lennard Jones interaction.
The sigma_h, r_mh, and the cutoff distance are mixed using the same
rules used to mix the "sigma" parameter in a Lennard Jones interaction.
The B parameter is converted to a distance (sigma), before mixing
(using sigma=B^-0.5), and converted back to a coefficient
afterwards (using B=sigma^2).
Negative A values are converted to positive A values (using abs(A))
before mixing, and converted back after mixing
(by multiplying by sign(Ai)*sign(Aj)).
This way, if either particle is repulsive (if Ai<0 or Aj<0),
then the default interaction between both particles will be repulsive.
The {gauss} style does not support the "pair_modify"_pair_modify.html
shift option. There is no effect due to the Gaussian well beyond the