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added some documentation and reference example

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vishalkenchan
2017-10-20 12:03:22 +02:00
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doc/src/pair_cs.txt
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@ -9,12 +9,13 @@
pair_style born/coul/long/cs command :h3
pair_style buck/coul/long/cs command :h3
pair_style born/coul/dsf/cs command :h3
pair_style born/coul/wolf/cs command :h3
[Syntax:]
pair_style style args :pre
style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs}
style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/cs} or {born/coul/wolf/cs}
args = list of arguments for a particular style :ul
{born/coul/long/cs} args = cutoff (cutoff2)
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
@ -26,6 +27,10 @@ args = list of arguments for a particular style :ul
alpha = damping parameter (inverse distance units)
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (distance units) :pre
{born/coul/wolf/cs} args = alpha cutoff (cutoff2)
alpha = damping parameter (inverse distance units)
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
[Examples:]
@ -41,6 +46,10 @@ pair_style born/coul/dsf/cs 0.1 10.0 12.0
pair_coeff * * 0.0 1.00 0.00 0.00 0.00
pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
pair_style born/coul/wolf/cs 0.25 10.0 12.0
pair_coeff * * 0.0 1.00 0.00 0.00 0.00
pair_coeff 1 1 480.0 0.25 0.00 1.05 0.50 :pre
[Description:]
These pair styles are designed to be used with the adiabatic
@ -73,13 +82,21 @@ the core and shell, epsilon is the dielectric constant and r_min is the
minimal distance.
The pair style {born/coul/dsf/cs} is identical to the
"pair_style born/coul/dsf"_pair_born.html style, which uses the
"pair_style born/coul/dsf"_pair_born.html style, which uses
the damped shifted force model as in "coul/dsf"_pair_coul.html
to compute the Coulomb contribution. This approach does not require
a long-range solver, thus the only correction is the addition of a
minimal distance to avoid the possible r = 0.0 case for a
core/shell pair.
The pair style {born/coul/wolf/cs} is identical to the
"pair_style born/coul/wolf"_pair_born.html style, which uses
the Wolf summation as in "coul/wolf"_pair_coul.html to compute
the Coulomb contribution. This approach does not require
a long-range solver, thus the only correction is the addition of a
minimal distance to avoid the possible r = 0.0 case for a
core/shell pair.
[Restrictions:]
These pair styles are part of the CORESHELL package. They are only