From 3d18f55155f72b91bf4b5b7e4edad15e0c2edbe4 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 8 Feb 2018 11:15:01 -0700 Subject: [PATCH] commit JT 020818 - adding files for doc and reorg. --- .../fix_integration_spin_stdecomposition.jpg | Bin 0 -> 61028 bytes .../fix_integration_spin_stdecomposition.tex | 40 + doc/src/Eqs/fix_langevin_spin_sLLG.jpg | Bin 0 -> 10824 bytes doc/src/Eqs/fix_langevin_spin_sLLG.tex | 14 + doc/src/Eqs/force_spin_aniso.jpg | Bin 0 -> 8079 bytes doc/src/Eqs/force_spin_zeeman.jpg | Bin 0 -> 7483 bytes doc/src/Eqs/pair_spin_exchange_forces.jpg | Bin 0 -> 16283 bytes doc/src/Eqs/pair_spin_exchange_forces.tex | 14 + doc/src/Eqs/pair_spin_exchange_function.jpg | Bin 0 -> 13642 bytes .../Eqs/pair_spin_exchange_interaction.jpg | Bin 0 -> 7154 bytes doc/src/Eqs/pair_spin_me_forces.jpg | Bin 0 -> 15552 bytes doc/src/Eqs/pair_spin_me_forces.tex | 13 + doc/src/Eqs/pair_spin_me_interaction.jpg | Bin 0 -> 17288 bytes doc/src/Eqs/pair_spin_me_interaction.tex | 12 + doc/src/Eqs/pair_spin_soc_dmi_interaction.jpg | Bin 0 -> 8128 bytes doc/src/Eqs/pair_spin_soc_dmi_interaction.tex | 11 + doc/src/pair_spin_me.txt | 73 + doc/src/pair_spin_soc_dmi.txt | 82 + examples/SPIN/bfo/in.spin.bfo | 55 + .../SPIN/cobalt/Co_PurjaPun_2012.eam.alloy | 6006 +++++++++++++++++ examples/SPIN/cobalt/in.spin.cobalt | 59 + .../Co_PurjaPun_2012.eam.alloy | 6006 +++++++++++++++++ examples/SPIN/curie_temperature/compliance.py | 95 + examples/SPIN/curie_temperature/displace.mod | 142 + .../SPIN/curie_temperature/in.spin.cobalt | 59 + .../in.spin.curie_temperature | 204 + examples/SPIN/curie_temperature/init.mod | 55 + examples/SPIN/curie_temperature/potential.mod | 30 + examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy | 6006 +++++++++++++++++ examples/SPIN/dev/in.spin.cobalt | 125 + examples/SPIN/dev/in.spin.kagome | 126 + examples/SPIN/read_restart/in.spin.read_data | 88 + examples/SPIN/read_restart/in.spin.restart | 89 + examples/SPIN/skyrmion/in.spin.skyrmion | 55 + examples/SPIN/vmd/prepare_vmd.sh | 91 + examples/SPIN/vmd/vmd_nano.vmd | 79 + 36 files changed, 19629 insertions(+) create mode 100644 doc/src/Eqs/fix_integration_spin_stdecomposition.jpg create mode 100644 doc/src/Eqs/fix_integration_spin_stdecomposition.tex create mode 100644 doc/src/Eqs/fix_langevin_spin_sLLG.jpg create mode 100644 doc/src/Eqs/fix_langevin_spin_sLLG.tex create mode 100644 doc/src/Eqs/force_spin_aniso.jpg create mode 100644 doc/src/Eqs/force_spin_zeeman.jpg create mode 100644 doc/src/Eqs/pair_spin_exchange_forces.jpg create mode 100644 doc/src/Eqs/pair_spin_exchange_forces.tex create mode 100644 doc/src/Eqs/pair_spin_exchange_function.jpg create mode 100644 doc/src/Eqs/pair_spin_exchange_interaction.jpg create mode 100644 doc/src/Eqs/pair_spin_me_forces.jpg create mode 100644 doc/src/Eqs/pair_spin_me_forces.tex create mode 100644 doc/src/Eqs/pair_spin_me_interaction.jpg create mode 100644 doc/src/Eqs/pair_spin_me_interaction.tex create mode 100644 doc/src/Eqs/pair_spin_soc_dmi_interaction.jpg create mode 100644 doc/src/Eqs/pair_spin_soc_dmi_interaction.tex create mode 100644 doc/src/pair_spin_me.txt create mode 100644 doc/src/pair_spin_soc_dmi.txt create mode 100644 examples/SPIN/bfo/in.spin.bfo create mode 100644 examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy create mode 100644 examples/SPIN/cobalt/in.spin.cobalt create mode 100644 examples/SPIN/curie_temperature/Co_PurjaPun_2012.eam.alloy create mode 100755 examples/SPIN/curie_temperature/compliance.py create mode 100644 examples/SPIN/curie_temperature/displace.mod create mode 100644 examples/SPIN/curie_temperature/in.spin.cobalt create mode 100644 examples/SPIN/curie_temperature/in.spin.curie_temperature create mode 100644 examples/SPIN/curie_temperature/init.mod create mode 100644 examples/SPIN/curie_temperature/potential.mod create mode 100644 examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy create mode 100644 examples/SPIN/dev/in.spin.cobalt create mode 100644 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[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} diff --git a/doc/src/Eqs/fix_langevin_spin_sLLG.jpg b/doc/src/Eqs/fix_langevin_spin_sLLG.jpg new file mode 100644 index 0000000000000000000000000000000000000000..a82c068fb7791b7678f85112f710b7de9534cfd7 GIT binary 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b/doc/src/Eqs/pair_spin_exchange_forces.tex @@ -0,0 +1,14 @@ +\documentclass[preview]{standalone} +\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,amsthm,bm} +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \vec{F}^{i} = \sum_{j}^{Neighbor} \frac{\partial {J} \left(r_{ij} \right)}{ + \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{r}_{ij} + ~~{\rm and}~~ \vec{\omega}^{i} = \frac{1}{\hbar} \sum_{j}^{Neighbor} {J} + \left(r_{ij} \right)\,\vec{s}_{j} \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/Eqs/pair_spin_exchange_function.jpg b/doc/src/Eqs/pair_spin_exchange_function.jpg new file mode 100644 index 0000000000000000000000000000000000000000..c7e1769dcea5708d251ad494a49f3619574ed87e GIT binary patch literal 13642 zcmbt*bx<5%x9#BW?(PH&?(XjH5C{%IgS!O{4#6eC2bbV5xVysu!QJ(e@AutX-+T3{ z-XFK8s;j2Y^zNQHbN1S6?bUCKZ<_#gd1*Om00aaCAocwPcv}HT{C)So+WrRlUj_Jk 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YS*5UjlbrtEm688y>;1${FILE} <] [resolution ] [radius ] [filled ]"} + # defaults + set scale 2.0 + set res 50 + set radius 0.1 + set filled yes + + if {[llength \$args] < 3} { + error "wrong # args: should be \$usage" + } + set mol [lindex \$args 0] + set center [lindex \$args 1] + set vector [lindex \$args 2] + if {[llength \$center] != 3 || [llength \$vector] != 3} { + error "wrong type of args: should be \$usage" + } + + foreach {flag value} [lrange \$args 3 end] { + switch -glob \$flag { + scale {set scale \$value} + res* {set res \$value} + rad* {set radius \$value} + fill* {set filled \$value} + default {error "unknown option '\$flag': should be \$usage" } + } + } + + set vechalf [vecscale [expr \$scale * 0.5] \$vector] + return [list \\ + [graphics \$mol color yellow]\\ + [graphics \$mol cylinder [vecsub \$center \$vechalf]\\ + [vecadd \$center [vecscale 0.7 \$vechalf]] \\ + radius \$radius resolution \$res filled \$filled] \\ + [graphics \$mol color orange]\\ + [graphics \$mol cone [vecadd \$center [vecscale 0.6 \$vechalf]] \\ + [vecadd \$center \$vechalf] radius [expr \$radius * 2.5] \\ + resolution \$res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics \$molid delete all + set frame [molinfo \$molid get frame] + set natoms [molinfo \$molid get numatoms] + for {set i 0} {\$i < \$natoms} {incr i} { + set sel [atomselect top "index \$i"] + set coords [lindex [\$sel get {x y z}] \$molid] + set velocities [lindex [\$sel get {vx vy vz}] \$molid] + draw vector \$coords \$velocities + set uvx [lindex [\$sel get {vx}] \$molid] + set uvy [lindex [\$sel get {vy}] \$molid] + set uvz [lindex [\$sel get {vz}] \$molid] + \$sel set user [vecadd [vecadd [vecscale \$uvy \$uvy] [vecscale \$uvz \$uvz] ] [vecscale \$uvx \$uvx]] + \$sel set user \$uvy + #draw vector \$coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin +} + +set molid [mol addfile {$1} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace +EOF +echo "$FILE is ready..." diff --git a/examples/SPIN/vmd/vmd_nano.vmd b/examples/SPIN/vmd/vmd_nano.vmd new file mode 100644 index 0000000000..f9e3454270 --- /dev/null +++ b/examples/SPIN/vmd/vmd_nano.vmd @@ -0,0 +1,79 @@ +proc vmd_draw_arrow {mol start end} { + set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] + graphics $mol cylinder $start $middle radius 0.05 + graphics $mol cone $middle $end radius 0.01 color 3 +} + +proc vmd_draw_vector {args} { + set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} + # defaults + set scale 2.0 + set res 50 + set radius 0.1 + set filled yes + + if {[llength $args] < 3} { + error "wrong # args: should be $usage" + } + set mol [lindex $args 0] + set center [lindex $args 1] + set vector [lindex $args 2] + if {[llength $center] != 3 || [llength $vector] != 3} { + error "wrong type of args: should be $usage" + } + + foreach {flag value} [lrange $args 3 end] { + switch -glob $flag { + scale {set scale $value} + res* {set res $value} + rad* {set radius $value} + fill* {set filled $value} + default {error "unknown option '$flag': should be $usage" } + } + } + + set vechalf [vecscale [expr $scale * 0.5] $vector] + return [list \ + [graphics $mol color yellow]\ + [graphics $mol cylinder [vecsub $center $vechalf]\ + [vecadd $center [vecscale 0.7 $vechalf]] \ + radius $radius resolution $res filled $filled] \ + [graphics $mol color orange]\ + [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ + [vecadd $center $vechalf] radius [expr $radius * 2.5] \ + resolution $res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics $molid delete all + set frame [molinfo $molid get frame] + set natoms [molinfo $molid get numatoms] + for {set i 0} {$i < $natoms} {incr i} { + set sel [atomselect top "index $i"] +# set sel [atomselect top "index 1200"] + set coords [lindex [$sel get {x y z}] $molid] + set velocities [lindex [$sel get {vx vy vz}] $molid] + draw vector $coords $velocities + set uvx [lindex [$sel get {vx}] $molid] + set uvy [lindex [$sel get {vy}] $molid] + set uvz [lindex [$sel get {vz}] $molid] + $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] + $sel set user $uvy + #draw vector $coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin + } + +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace + + +