Merge pull request #1457 from julient31/fix_cubic_aniso (091dbfa2) · Commits · 郑智淋 / lammps

doc/src/Commands_all.txt

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		@@ -83,7 +83,7 @@ An alphabetic list of all general LAMMPS commands.
		"molecule"_molecule.html,
		"ndx2group"_group2ndx.html,
		"neb"_neb.html,
		"neb_spin"_neb_spin.html,
		"neb/spin"_neb_spin.html,
		"neigh_modify"_neigh_modify.html,
		"neighbor"_neighbor.html,
		"newton"_newton.html,

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		\documentclass[preview]{standalone}
		\usepackage{varwidth}
		\usepackage[utf8x]{inputenc}
		\usepackage{amsmath,amssymb,amsthm,bm}
		\begin{document}
		\begin{varwidth}{50in}
		\begin{equation}
		\bm{H}_{cubic} = -\sum_{{ i}=1}^{N} K_{1}
		\Big[
		\left(\vec{s}_{i} \cdot \vec{n1} \right)^2
		\left(\vec{s}_{i} \cdot \vec{n2} \right)^2 +
		\left(\vec{s}_{i} \cdot \vec{n2} \right)^2
		\left(\vec{s}_{i} \cdot \vec{n3} \right)^2 +
		\left(\vec{s}_{i} \cdot \vec{n1} \right)^2
		\left(\vec{s}_{i} \cdot \vec{n3} \right)^2 \Big]
		+K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n1} \right)^2
		\left(\vec{s}_{i} \cdot \vec{n2} \right)^2
		\left(\vec{s}_{i} \cdot \vec{n3} \right)^2 \nonumber
		\end{equation}
		\end{varwidth}
		\end{document}

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		@@ -905,7 +905,7 @@ SPIN package :link(PKG-SPIN),h4
		Model atomic magnetic spins classically, coupled to atoms moving in
		the usual manner via MD. Various pair, fix, and compute styles.

		[Author:] Julian Tranchida (Sandia).
		[Author:] Julien Tranchida (Sandia).

		[Supporting info:]

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		@@ -77,6 +77,7 @@ Post-processing tools :h3
		"python"_#pythontools,
		"reax"_#reax_tool,
		"smd"_#smd,
		"spin"_#spin,
		"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l)

		Miscellaneous tools :h3
		@@ -511,6 +512,20 @@ Ernst Mach Institute in Germany (georg.ganzenmueller at emi.fhg.de).

		:line

		spin tool :h4,link(spin)

		The spin sub-directory contains a C file interpolate.c which can
		be compiled and used to perform a cubic polynomial interpolation of
		the MEP following a GNEB calculation.

		See the README file in tools/spin/interpolate_gneb for more details.

		This tool was written by the SPIN package author, Julien
		Tranchida at Sandia National Labs (jtranch at sandia.gov, and by Aleksei
		Ivanov, at University of Iceland (ali5 at hi.is).

		:line

		vim tool :h4,link(vim)

		The files in the tools/vim directory are add-ons to the VIM editor