From 25e7d074cfa4a2cc9e00686fa8929b4dee0817d9 Mon Sep 17 00:00:00 2001 From: arielzn Date: Tue, 8 Nov 2016 16:51:54 +0100 Subject: [PATCH] documentation added for born/coul/dsf and born/coul/dsf/cs styles --- doc/src/pair_born.txt | 27 ++++++++++++++++++++++----- doc/src/pair_cs.txt | 23 ++++++++++++++++++++--- 2 files changed, 42 insertions(+), 8 deletions(-) diff --git a/doc/src/pair_born.txt b/doc/src/pair_born.txt index 398b9b1717..caf901485d 100644 --- a/doc/src/pair_born.txt +++ b/doc/src/pair_born.txt @@ -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 diff --git a/doc/src/pair_cs.txt b/doc/src/pair_cs.txt index b5fcfdc39c..3e1390049a 100644 --- a/doc/src/pair_cs.txt +++ b/doc/src/pair_cs.txt @@ -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