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Commit 25e7d074 authored by arielzn's avatar arielzn
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documentation added for born/coul/dsf and born/coul/dsf/cs styles

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...@@ -19,6 +19,8 @@ pair_style born/coul/msm/omp command :h3 ...@@ -19,6 +19,8 @@ pair_style born/coul/msm/omp command :h3
pair_style born/coul/wolf command :h3 pair_style born/coul/wolf command :h3
pair_style born/coul/wolf/gpu command :h3 pair_style born/coul/wolf/gpu command :h3
pair_style born/coul/wolf/omp 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:] [Syntax:]
...@@ -37,7 +39,11 @@ args = list of arguments for a particular style :ul ...@@ -37,7 +39,11 @@ args = list of arguments for a particular style :ul
{born/coul/wolf} args = alpha cutoff (cutoff2) {born/coul/wolf} args = alpha cutoff (cutoff2)
alpha = damping parameter (inverse distance units) alpha = damping parameter (inverse distance units)
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (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:] [Examples:]
...@@ -62,6 +68,11 @@ pair_style born/coul/wolf 0.25 10.0 9.0 ...@@ -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 * * 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_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:] [Description:]
The {born} style computes the Born-Mayer-Huggins or Tosi/Fumi The {born} style computes the Born-Mayer-Huggins or Tosi/Fumi
...@@ -90,10 +101,15 @@ term. ...@@ -90,10 +101,15 @@ term.
The {born/coul/wolf} style adds a Coulombic term as described for the The {born/coul/wolf} style adds a Coulombic term as described for the
Wolf potential in the "coul/wolf"_pair_coul.html pair style. 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 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 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 = 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 Note that these potentials are related to the "Buckingham
potential"_pair_buck.html. potential"_pair_buck.html.
...@@ -116,9 +132,10 @@ The second coefficient, rho, must be greater than zero. ...@@ -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 The last coefficient is optional. If not specified, the global A,C,D
cutoff specified in the pair_style command is used. cutoff specified in the pair_style command is used.
For {born/coul/long} and {born/coul/wolf} no Coulombic cutoff can be For {born/coul/long}, {born/coul/wolf} and {born/coul/dsf} no
specified for an individual I,J type pair. All type pairs use the Coulombic cutoff can be specified for an individual I,J type pair.
same global Coulombic cutoff specified in the pair_style command. All type pairs use the same global Coulombic cutoff specified in
the pair_style command.
:line :line
......
...@@ -8,19 +8,24 @@ ...@@ -8,19 +8,24 @@
pair_style born/coul/long/cs command :h3 pair_style born/coul/long/cs command :h3
pair_style buck/coul/long/cs command :h3 pair_style buck/coul/long/cs command :h3
pair_style born/coul/dsf/cs command :h3
[Syntax:] [Syntax:]
pair_style style args :pre 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 args = list of arguments for a particular style :ul
{born/coul/long/cs} args = cutoff (cutoff2) {born/coul/long/cs} args = cutoff (cutoff2)
cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units) cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units)
{buck/coul/long/cs} args = cutoff (cutoff2) {buck/coul/long/cs} args = cutoff (cutoff2)
cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units) 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:] [Examples:]
...@@ -32,6 +37,10 @@ pair_style buck/coul/long/cs 10.0 8.0 ...@@ -32,6 +37,10 @@ pair_style buck/coul/long/cs 10.0 8.0
pair_coeff * * 100.0 1.5 200.0 pair_coeff * * 100.0 1.5 200.0
pair_coeff 1 1 100.0 1.5 200.0 9.0 :pre 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:] [Description:]
These pair styles are designed to be used with the adiabatic These pair styles are designed to be used with the adiabatic
...@@ -39,7 +48,7 @@ core/shell model of "(Mitchell and Finchham)"_#MitchellFinchham. See ...@@ -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 "Section 6.25"_Section_howto.html#howto_25 of the manual for an
overview of the model as implemented in LAMMPS. 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 born/coul/long"_pair_born.html and "pair_style
buck/coul/long"_pair_buck.html styles, except they correctly treat the buck/coul/long"_pair_buck.html styles, except they correctly treat the
special case where the distance between two charged core and shell 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 ...@@ -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 the core and shell, epsilon is the dielectric constant and r_min is the
minimal distance. 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:] [Restrictions:]
These pair styles are part of the CORESHELL package. They are only These pair styles are part of the CORESHELL package. They are only
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