Merge pull request #1869 from akohlmey/doc-continued-refactoring

More documentation refactoring for embedding math expressions
This commit is contained in:
Axel Kohlmeyer 2020-02-17 13:06:07 -05:00 committed by GitHub
commit fe6f6b3002
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259 changed files with 1649 additions and 2283 deletions

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@ -75,8 +75,11 @@ html: $(ANCHORCHECK)
@rm -rf html/_sources
@rm -rf html/PDF
@rm -rf html/USER
@rm -rf html/JPG
@cp -r src/PDF html/PDF
@cp -r src/USER html/USER
@mkdir -p html/JPG
@cp `grep -A2 '\.\. image::' src/*.rst | grep ':target:' | sed -e 's,.*:target: JPG/,src/JPG/,' | sort | uniq` html/JPG/
@rm -rf html/PDF/.[sg]*
@rm -rf html/USER/.[sg]*
@rm -rf html/USER/*/.[sg]*

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@ -17,9 +17,9 @@ General remarks
LAMMPS is developed and tested primarily on Linux machines. The vast
majority of HPC clusters and supercomputers today runs on Linux as well.
Thus portability to other platforms is desired, but not always achieved.
While portability to other platforms is desired, it is not always achieved.
The LAMMPS developers strongly rely on LAMMPS users giving feedback and
providing assistance in resolving portability issues. This particularly
providing assistance in resolving portability issues. This is particularly
true for compiling LAMMPS on Windows, since this platform has significant
differences with some low-level functionality.
@ -31,18 +31,20 @@ Running Linux on Windows
So before trying to build LAMMPS on Windows, please consider if using
the pre-compiled Windows binary packages are sufficient for your needs
(as an aside, those packages themselves are build on a Linux machine
using cross-compilers). If it is necessary for your to compile LAMMPS
using cross-compilers). If it is necessary for you to compile LAMMPS
on a Windows machine (e.g. because it is your main desktop), please also
consider using a virtual machine software and run a Linux virtual machine,
or - if have a recently updated Windows 10 installation - consider using
the Windows subsystem for Linux, which allows to run a bash shell from
Ubuntu and from there on, you can pretty much use that shell like you
are running on an Ubuntu Linux machine (e.g. installing software via
apt-get). For more details on that, please see :doc:`this tutorial <Howto_bash>`
consider using a virtual machine software and compile and run LAMMPS in
a Linux virtual machine, or - if you have a recently updated Windows 10
installation - consider using the Windows subsystem for Linux. This
optional Windows feature allows you to run the bash shell from Ubuntu
from within Windows and from there on, you can pretty much use that
shell like you are running on an Ubuntu Linux machine (e.g. installing
software via apt-get and more). For more details on that, please
see :doc:`this tutorial <Howto_bash>`
.. _gnu:
Using GNU GCC ported to Windows
Using a GNU GCC ported to Windows
-----------------------------------------
One option for compiling LAMMPS on Windows natively, that has been known
@ -83,13 +85,13 @@ traditional build system, but CMake has also been successfully tested
using the mingw32-cmake and mingw64-cmake wrappers that are bundled
with the cross-compiler environment on Fedora machines. A CMake preset
selecting all packages compatible with this cross-compilation build
is provided. You likely need to disable the GPU package unless you
is provided. You will likely need to disable the GPU package unless you
download and install the contents of the pre-compiled `OpenCL ICD loader library <https://download.lammps.org/thirdparty/opencl-win-devel.tar.gz>`_
into your MinGW64 cross-compiler environment. The cross-compilation
currently will only produce non-MPI serial binaries.
Please keep in mind, though, that this only applies to compiling LAMMPS.
Whether the resulting binaries do work correctly is no tested by the
Please keep in mind, though, that this only applies to **compiling** LAMMPS.
Whether the resulting binaries do work correctly is not tested by the
LAMMPS developers. We instead rely on the feedback of the users
of these pre-compiled LAMMPS packages for Windows. We will try to resolve
issues to the best of our abilities if we become aware of them. However

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@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
CS = \sum_{i = 1}^{N/2} | \vec{R}_i + \vec{R}_{i+N/2} |^2
$$
\end{document}

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@ -1,14 +0,0 @@
\documentclass[12pt,article]{article}
\usepackage{indentfirst}
\usepackage{amsmath}
\begin{document}
\begin{eqnarray*}
r_{c}^{fcc} & = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
r_{c}^{bcc} & = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
r_{c}^{hcp} & = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
\end{eqnarray*}
\end{document}

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@ -1,12 +0,0 @@
\documentclass[12pt,article]{article}
\usepackage{indentfirst}
\usepackage{amsmath}
\begin{document}
$$
Rc + Rs > 2*{\rm cutoff}
$$
\end{document}

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@ -1,14 +0,0 @@
\documentclass[12pt,article]{article}
\usepackage{indentfirst}
\usepackage{amsmath}
\begin{document}
\begin{eqnarray*}
r_{c}^{fcc} & = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
r_{c}^{bcc} & = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
r_{c}^{hcp} & = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
\end{eqnarray*}
\end{document}

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@ -1,12 +0,0 @@
\documentclass[12pt,article]{article}
\usepackage{indentfirst}
\usepackage{amsmath}
\begin{document}
$$
Rc + Rs > 2*{\rm cutoff}
$$
\end{document}

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@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} | \sum_{k = 1}^{n_{ij}} \vec{R}_{ik} + \vec{R}_{jk} |^2
$$
\end{document}

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@ -1,13 +0,0 @@
\documentstyle[12pt]{article}
\pagestyle{empty}
\begin{document}
\begin{eqnarray*}
U^{cond} = \displaystyle\sum_{i=1}^{N} u_{i}^{cond} \\
U^{mech} = \displaystyle\sum_{i=1}^{N} u_{i}^{mech} \\
U^{chem} = \displaystyle\sum_{i=1}^{N} u_{i}^{chem} \\
U = \displaystyle\sum_{i=1}^{N} (u_{i}^{cond} + u_{i}^{mech} + u_{i}^{chem}) \\
\theta_{avg} = (\frac{1}{N}\displaystyle\sum_{i=1}^{N} \frac{1}{\theta_{i}})^{-1} \\
\end{eqnarray*}
\end{document}

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@ -1,9 +0,0 @@
\documentstyle[12pt]{article}
\begin{document}
$$
{R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2
$$
\end{document}

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@ -1,9 +0,0 @@
\documentstyle[12pt]{article}
\begin{document}
$$
NGP(t) = 3<(r(t)-r(0))^4>/(5<(r(t)-r(0))^2>^2) - 1
$$
\end{document}

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@ -1,10 +0,0 @@
\documentstyle[12pt]{article}
\begin{document}
$$
I=\frac{F^{*}F}{N}
$$
\end{document}

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@ -1,9 +0,0 @@
\documentstyle[12pt]{article}
\begin{document}
$$
F(\mathbf{k})=\sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j)
$$
\end{document}

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@ -1,10 +0,0 @@
\documentstyle[12pt]{article}
\begin{document}
$$
f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{5}
a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )
$$
\end{document}

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@ -1,13 +0,0 @@
\documentclass[12pt]{article}
\pagestyle{empty}
\begin{document}
\begin{eqnarray*}
c = l_z - 0.5(l_y+l_x) \\
b = l_y - l_x \\
k = \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
\end{eqnarray*}
\end{document}

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@ -1,11 +0,0 @@
\documentclass[24pt]{article}
\pagestyle{empty}
\begin{document}
\begin{eqnarray*}
\theta_0 = {\tt rfac0} \frac{r-r_{min0}}{R_{ii'}-r_{min0}} \pi
\end{eqnarray*}
\end{document}

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@ -1,11 +0,0 @@
\documentclass[24pt]{article}
\pagestyle{empty}
\begin{document}
\begin{eqnarray*}
u^j_{m,m'} = U^j_{m,m'}(0,0,0) + \sum_{r_{ii'} < R_{ii'}}{f_c(r_{ii'}) w_{i'} U^j_{m,m'}(\theta_0,\theta,\phi)}
\end{eqnarray*}
\end{document}

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@ -1,16 +0,0 @@
\documentclass[24pt]{article}
\pagestyle{empty}
\begin{document}
\newcommand{\hcoeff}[9]{H\!\!{\tiny\begin{array}{l}#1 #2 #3 \\ #4 #5 #6 \\ #7 #8 #9 \end{array}}}
\begin{equation}
B_{j_1,j_2,j} = \\
\sum_{m_1,m'_1=-j_1}^{j_1}\sum_{m_2,m'_2=-j_2}^{j_2}\sum_{m,m'=-j}^{j} (u^j_{m,m'})^*
\hcoeff{j}{m}{m'}{j_1}{\!m_1}{\!m'_1}{j_2}{m_2}{m'_2}
u^{j_1}_{m_1,m'_1} u^{j_2}_{m_2,m'_2}
\end{equation}
\end{document}

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\documentclass[24pt]{article}
\pagestyle{empty}
\begin{document}
\begin{eqnarray*}
\label{eqn:f_c}
f_c(r) & = & \frac{1}{2}(\cos(\pi \frac{r-r_{min0}}{R_{ii'}-r_{min0}}) + 1), r \leq R_{ii'} \\
& = & 0, r > R_{ii'}
\end{eqnarray*}
\end{document}

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\documentclass[24pt]{article}
\pagestyle{empty}
\begin{document}
\begin{equation}
- \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j} }}{\partial {\bf r}_i}
\end{equation}
\end{document}

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@ -1,12 +0,0 @@
\documentclass[24pt]{article}
\pagestyle{empty}
\begin{document}
\begin{eqnarray*}
- {\bf r}_i \otimes \sum_{i' \in I} \frac{\partial {B^{i'}_{j_1,j_2,j}}}{\partial {\bf r}_i}
\end{eqnarray*}
\end{document}

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@ -1,10 +0,0 @@
\documentstyle[12pt]{article}
\begin{document}
$$
I=Lp(\theta)\frac{F^{*}F}{N}
$$
\end{document}

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@ -1,9 +0,0 @@
\documentstyle[12pt]{article}
\begin{document}
$$
F(\mathbf{k})=\sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j)
$$
\end{document}

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\documentstyle[12pt]{article}
\begin{document}
$$
Lp(\theta)=\frac{1+cos^{2}(2\theta)}{cos(\theta)sin^{2}(\theta)}
$$
\end{document}

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\documentstyle[12pt]{article}
\begin{document}
$$
\frac{sin(\theta)}{\lambda}=\frac{\left | \mathbf{k} \right |}{2}
$$
\end{document}

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\documentstyle[12pt]{article}
\begin{document}
$$
f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{4}
a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )+c
$$
\end{document}

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@ -1,9 +0,0 @@
\documentstyle[12pt]{article}
\pagestyle{empty}
\begin{document}
\begin{eqnarray*}
k = AT^{n}e^{\frac{-E_{a}}{k_{B}T}}
\end{eqnarray*}
\end{document}

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@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
$$
E = U + P_t \left(V-V_0 \right) + E_{strain}
$$
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
\mathbf P = P_t \mathbf I + {\mathbf S_t} \left( \mathbf h_0^{-1} \right)^t \mathbf h_{0d}
$$
\end{document}

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@ -1,12 +0,0 @@
\documentclass[24pt]{article}
\pagestyle{empty}
\Huge
\begin{document}
\begin{eqnarray*}
\frac{dc}{dt} &=&Ê -\alpha (K_p e + K_i \int_0^t e \, dt + K_d \frac{de}{dt} ) \\
\end{eqnarray*}
\end{document}

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\documentclass[24pt]{article}
\pagestyle{empty}
\Huge
\begin{document}
\begin{eqnarray*}
c_n &=&Ê c_{n-1} -\alpha (K_p \tau e_n + K_i \tau^2 \sum_{i=1}^n e_i + K_d (e_n - e_{n-1}) )
\end{eqnarray*}
\end{document}

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\documentclass[12pt]{article}
\usepackage{amsmath}
\begin{document}
\begin{align*}
\dot{\mathbf r}_i &= \mathbf v_i, \\
\dot{\mathbf v}_i &= \frac{\mathbf f_i}{m_i} + \frac{\mathbf g_i}{m_i}.
\end{align*}
\end{document}

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\documentclass[12pt]{article}
\usepackage{amsmath}
\begin{document}
\begin{equation*}
\mathbf g_i =
\begin{cases} \frac{m_i}{2} \frac{ F_{\Gamma_{k(\mathbf r_i)}}}{ K_{\Gamma_{k(\mathbf r_i)}}}
\left(\mathbf v_i - \mathbf v_{\Gamma_{k(\mathbf r_i)}} \right) & \mbox{$k(\mathbf r_i)> 0$ (inside a reservoir),} \\
0 & \mbox{otherwise, }
\end{cases}
\end{equation*}
\end{document}

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@ -1,9 +0,0 @@
\documentstyle[12pt]{article}
\pagestyle{empty}
\begin{document}
$$
u_{i} = u^{mech}_{i} + u^{cond}_{i} = C_{V} \theta_{i}
$$
\end{document}

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\documentstyle[12pt]{article}
\pagestyle{empty}
\begin{document}
\begin{eqnarray*}
U_{i} = \displaystyle\sum_{j=1}^{m} c_{i,j}(u_{j} + \Delta H_{f,j}) + \frac{3k_{b}T}{2} + Nk_{b}T \\
\end{eqnarray*}
\end{document}

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@ -1,9 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
\begin{eqnarray*}
\mu &=&\mu^{id} + \mu^{ex}
\end{eqnarray*}
\end{document}

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@ -1,10 +0,0 @@
\documentclass[12pt]{article}
\begin{document}
\begin{eqnarray*}
\mu^{id} &=& k T \ln{\rho \Lambda^3} \\
&=& k T \ln{\frac{\phi P \Lambda^3}{k T}}
\end{eqnarray*}
\end{document}

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\documentclass[12pt]{article}
\begin{document}
\begin{eqnarray*}
\Lambda &=& \sqrt{ \frac{h^2}{2 \pi m k T}}
\end{eqnarray*}
\end{document}

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\documentclass[12pt]{article}
\usepackage{amsmath}
\begin{document}
\begin{align*}
&{\bf F}_{j}(t) = {\bf F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) {\bf v}_j(s)~\text{d}s + {\bf F}^R_j(t) \\
&\Gamma_j(t-s) = \sum \limits_{k=1}^{N_k} \frac{c_k}{\tau_k} e^{-(t-s)/\tau_k} \\
&\langle{\bf F}^R_j(t),{\bf F}^R_j(s)\rangle = \text{k$_\text{B}$T} ~\Gamma_j(t-s)
\end{align*}
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
T_{eff} = \lambda + \eta (H - H_0)
$$
\end{document}

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@ -1,40 +0,0 @@
\documentclass[preview]{standalone}
\usepackage{varwidth}
\usepackage[utf8x]{inputenc}
\usepackage{amsmath,amssymb,amsthm,bm,tikz}
\usetikzlibrary{automata,arrows,shapes,snakes}
\begin{document}
\begin{varwidth}{50in}
\begin{tikzpicture}
%Global
\node (v1) at (0,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{v} \leftarrow \bm{v}+L_v.\Delta t/2$ };
\node (s1) at (0,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{s} \leftarrow \bm{s}+L_s.\Delta t/2$ };
\node (r) at (0,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{r} \leftarrow \bm{r}+L_r.\Delta t$ };
\node (s2) at (0,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{s} \leftarrow \bm{s}+L_s.\Delta t/2$ };
\node (v2) at (0,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] { $\bm{v} \leftarrow \bm{v}+L_v.\Delta t/2$ };
\draw[line width=2pt, ->] (v1) -- (s1);
\draw[line width=2pt, ->] (s1) -- (r);
\draw[line width=2pt, ->] (r) -- (s2);
\draw[line width=2pt, ->] (s2) -- (v2);
%Spin
\node (s01) at (6,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ };
\node (sN1) at (6,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$};
\node (sN) at (6,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N} \leftarrow \bm{s}_{\rm N}+L_{s_{\rm N}}.\Delta t/2$ };
\node (sN2) at (6,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$};
\node (s02) at (6,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ };
\draw[line width=2pt,dashed, ->] (s01) -- (sN1);
\draw[line width=2pt, ->] (sN1) -- (sN);
\draw[line width=2pt, ->] (sN) -- (sN2);
\draw[line width=2pt,dashed, ->] (sN2) -- (s02);
%from Global to Spin
\draw[line width=2pt, dashed, ->] (s1) -- (s01.west);
\draw[line width=2pt, dashed, ->] (s1) -- (s02.west);
\end{tikzpicture}
\end{varwidth}
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
\left(\partial_t + e_{i\alpha}\partial_{\alpha}\right)f_i = -\frac{1}{\tau}\left(f_i - f_i^{eq}\right) + W_i
$$
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
{\bf F}_{j \alpha} = \gamma \left({\bf v}_n - {\bf u}_f \right) \zeta_{j\alpha}
$$
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
\gamma = \frac{2m_um_v}{m_u+m_v}\left(\frac{1}{\Delta t_{collision}}\right)
$$
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
\partial_t \rho + \partial_{\beta}\left(\rho u_{\beta}\right)= 0
$$
$$
\partial_t\left(\rho u_{\alpha}\right) + \partial_{\beta}\left(\rho u_{\alpha} u_{\beta}\right) = \partial_{\beta}\sigma_{\alpha \beta} + F_{\alpha} + \partial_{\beta}\left(\eta_{\alpha \beta \gamma \nu}\partial_{\gamma} u_{\nu}\right)
$$
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
\rho = \displaystyle\sum\limits_{i} f_i
$$
$$
\rho u_{\alpha} = \displaystyle\sum\limits_{i} f_i e_{i\alpha}
$$
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
\sigma_{\alpha \beta} = -P_{\alpha \beta} = -\rho a_0 \delta_{\alpha \beta}
$$
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
\eta_{\alpha \beta \gamma \nu} = \eta\left[\delta_{\alpha \gamma}\delta_{\beta \nu} + \delta_{\alpha \nu}\delta_{\beta \gamma} - \frac{2}{3}\delta_{\alpha \beta}\delta_{\gamma \nu}\right] + \Lambda \delta_{\alpha \beta}\delta_{\gamma \nu}
$$
\end{document}

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\documentclass[12pt]{article}
\begin{document}
$$
v(t+\frac{\Delta t}{2}) = v(t) + \frac{\Delta t}{2}\cdot a(t),
$$
$$
r(t+\Delta t) = r(t) + \Delta t\cdot v(t+\frac{\Delta t}{2}),
$$
$$
a(t+\Delta t) = \frac{1}{m}\cdot F\left[ r(t+\Delta t), v(t) +\lambda \cdot \Delta t\cdot a(t)\right],
$$
$$
v(t+\Delta t) = v(t+\frac{\Delta t}{2}) + \frac{\Delta t}{2}\cdot a(t+\Delta t)
$$
\end{document}

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\documentclass[24pt]{article}
\pagestyle{empty}
\Huge
\begin{document}
\mathchardef\mhyphen="2D
% The imaginary unit
\providecommand*{\iu}%
{\ensuremath{{\rm i}}}
\begin{eqnarray*}
\exp \left(\iu{} L \Delta t \right) &=&Ê
\exp \left(\iu{} L_{\rm T\mhyphen baro} \frac{\Delta t}{2} \right)
\exp \left(\iu{} L_{\rm T\mhyphen part} \frac{\Delta t}{2} \right)
\exp \left(\iu{} L_{\epsilon , 2} \frac{\Delta t}{2} \right)
\exp \left(\iu{} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\
&&\times \left[
\exp \left(\iu{} L_{2}^{(1)} \frac{\Delta t}{2n} \right)
\exp \left(\iu{} L_{\epsilon , 1} \frac{\Delta t}{2n} \right)
\exp \left(\iu{} L_1 \frac{\Delta t}{n} \right)
\exp \left(\iu{} L_{\epsilon , 1} \frac{\Delta t}{2n} \right)
\exp \left(\iu{} L_{2}^{(1)} \frac{\Delta t}{2n} \right)
\right]^n \\
&&\times
\exp \left(\iu{} L_{2}^{(2)} \frac{\Delta t}{2} \right)
\exp \left(\iu{} L_{\epsilon , 2} \frac{\Delta t}{2} \right)
\exp \left(\iu{} L_{\rm T\mhyphen part} \frac{\Delta t}{2} \right)
\exp \left(\iu{} L_{\rm T\mhyphen baro} \frac{\Delta t}{2} \right) \\
&&+ \mathcal{O} \left(\Delta t^3 \right)
\end{eqnarray*}
\end{document}

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\documentstyle[12pt]{article}
\begin{document}
$$
T_t - T = \frac{\left(\frac{1}{2}\left(P + P_0\right)\left(V_0 - V\right) + E_0 - E\right)}{N_{dof} k_B } = Delta
$$
\end{document}

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