pair_zhou docs: add equation, add link in section_commands and pairs (c5d561a3) · Commits · 郑智淋 / lammps

doc/src/Eqs/pair_zhou.jpg

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		\documentclass[12pt,fleqn]{article}
		\usepackage{amsmath}
		\thispagestyle{empty}

		\begin{document}

		\setlength{\jot}{2ex}
		\begin{gather*}
		E = D_0 [\exp^{-2 \alpha (r-r_0)} - 2\exp^{-\alpha (r-r_0)}] - s_6 \frac{C_6}{r^6} f_{damp}(r,R_r) \\
		f_{damp}(r,R_r) = \frac{1}{1 + \exp^{-d(r/R_r - 1)}}
		\end{gather*}

		\end{document}
		No newline at end of file

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		@@ -1060,7 +1060,8 @@ package"_Section_start.html#start_3.
		"table/rx"_pair_table_rx.html,
		"tersoff/table (o)"_pair_tersoff.html,
		"thole"_pair_thole.html,
		"tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c)
		"tip4p/long/soft (o)"_pair_lj_soft.html,
		"zhou"_pair_zhou.html :tb(c=4,ea=c)

		:line

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		@@ -13,15 +13,15 @@ pair_style zhou command :h3
		pair_style zhou cutoff s6 d :pre

		cutoff = global cutoff (distance units)
		s6 = global scaling factor of the exchange-correlation functional used
		d = damping scaling factor of Grimme's method :ul
		s6 = global scaling factor of the exchange-correlation functional used (unitless)
		d = damping scaling factor of Grimme's method (unitless) :ul

		[Examples:]

		pair_style zhou 12.0 0.75 20.0
		pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 zhou 12.0 0.75 20.0 morse 5.5
		pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 zhou 12.0 0.75 20.0 morse 5.5 :pre

		pair_coeff 1*4 5 zhou 0.0 1.0 1.0 10.2847 2.361
		pair_coeff 1 2 zhou 0.0 1.0 1.0 10.2847 2.361 :pre

		[Description:]

		@@ -31,6 +31,19 @@ force field described extensively in "(Fichthorn)"_#Fichthorn and
		"(Zhou)"_#Zhou. This potential is widely used to correct for dispersion
		in density functional theory calculations.

		:c,image(Eqs/pair_zhou.jpg)

		For the {zhou} pair style, the following coefficients must be defined for each
		pair of atoms types via the "pair_coeff"_pair_coeff.html command as in the
		examples above, or in the data file or restart files read by the
		"read_data"_read_data.html as described below:

		D0 (energy units)
		alpha (1/distance units)
		r0 (distance units)
		C6 (energy*distance^6 units)
		Rr (distance units) :ul

		:line

		:link(Grimme)

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