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documentation added for born/coul/dsf and born/coul/dsf/cs styles

This commit is contained in:
arielzn 2016-11-08 16:51:54 +01:00
parent 667f4dfe28
commit 25e7d074cf
2 changed files with 42 additions and 8 deletions
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27
doc/src/pair_born.txt
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@ -19,6 +19,8 @@ pair_style born/coul/msm/omp command :h3
pair_style born/coul/wolf command :h3
pair_style born/coul/wolf/gpu command :h3
pair_style born/coul/wolf/omp command :h3
pair_style born/coul/dsf command :h3
pair_style born/coul/dsf/cs command :h3
[Syntax:]
@ -37,7 +39,11 @@ args = list of arguments for a particular style :ul
{born/coul/wolf} args = alpha cutoff (cutoff2)
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 (optional) (distance units) :pre
cutoff2 = global cutoff for Coulombic (optional) (distance units)
{born/coul/dsf} or {born/coul/dsf/cs} args = alpha cutoff (cutoff2)
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
[Examples:]
@ -62,6 +68,11 @@ pair_style born/coul/wolf 0.25 10.0 9.0
pair_coeff * * 6.08 0.317 2.340 24.18 11.51
pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 :pre
pair_style born/coul/dsf 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
[Description:]
The {born} style computes the Born-Mayer-Huggins or Tosi/Fumi
@ -90,10 +101,15 @@ term.
The {born/coul/wolf} style adds a Coulombic term as described for the
Wolf potential in the "coul/wolf"_pair_coul.html pair style.
The {born/coul/dsf} style computes the Coulomb contribution
with the damped shifted force model as in the
"coul/dsf"_pair_coul.html style.
Style {born/coul/long/cs} is identical to {born/coul/long} except that
a term is added for the "core/shell model"_Section_howto.html#howto_25
to allow charges on core and shell particles to be separated by r =
0.0.
0.0. The same correction is introduced for {born/coul/dsf/cs} style
which is identical to {born/coul/dsf}.
Note that these potentials are related to the "Buckingham
potential"_pair_buck.html.
@ -116,9 +132,10 @@ The second coefficient, rho, must be greater than zero.
The last coefficient is optional. If not specified, the global A,C,D
cutoff specified in the pair_style command is used.
For {born/coul/long} and {born/coul/wolf} no Coulombic cutoff can be
specified for an individual I,J type pair. All type pairs use the
same global Coulombic cutoff specified in the pair_style command.
For {born/coul/long}, {born/coul/wolf} and {born/coul/dsf} no
Coulombic cutoff can be specified for an individual I,J type pair.
All type pairs use the same global Coulombic cutoff specified in
the pair_style command.
:line

23
doc/src/pair_cs.txt
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@ -8,19 +8,24 @@
pair_style born/coul/long/cs command :h3
pair_style buck/coul/long/cs command :h3
pair_style born/coul/dsf/cs command :h3
[Syntax:]
pair_style style args :pre
style = {born/coul/long/cs} or {buck/coul/long/cs}
style = {born/coul/long/cs} or {buck/coul/long/cs} or {born/coul/dsf/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)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
{buck/coul/long/cs} args = cutoff (cutoff2)
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units) :pre
cutoff2 = global cutoff for Coulombic (optional) (distance units)
{born/coul/dsf/cs} args = alpha cutoff (cutoff2)
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
[Examples:]
@ -32,6 +37,10 @@ pair_style buck/coul/long/cs 10.0 8.0
pair_coeff * * 100.0 1.5 200.0
pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre
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
[Description:]
These pair styles are designed to be used with the adiabatic
@ -39,7 +48,7 @@ core/shell model of "(Mitchell and Finchham)"_#MitchellFinchham. See
"Section 6.25"_Section_howto.html#howto_25 of the manual for an
overview of the model as implemented in LAMMPS.
These pair styles are identical to the "pair_style
The styles with a {coul/long} term are identical to the "pair_style
born/coul/long"_pair_born.html and "pair_style
buck/coul/long"_pair_buck.html styles, except they correctly treat the
special case where the distance between two charged core and shell
@ -63,6 +72,14 @@ where C is an energy-conversion constant, Qi and Qj are the charges on
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
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.
[Restrictions:]
These pair styles are part of the CORESHELL package. They are only