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added missing files for O2

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This commit is contained in:
Emmanuel Giner 2020-01-27 00:28:58 +01:00
parent 5427cab71e
commit 66d5585675
4 changed files with 85 additions and 0 deletions
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8
new/O2_avtz/plots/data_DFT_avtzE_error Normal file
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@ -0,0 +1,8 @@
1.95 0.1757054 0.1243017219 0.1176134571 0.1176134571
2.1 0.17337176 0.1235525999 0.1167518477 0.1167518477
2.2816 0.17111556 0.1227605933 0.1158730886 0.1158730886
2.4 0.16930478 0.1217035064 0.1147801155 0.1147801155
2.6 0.16779929 0.1212119246 0.1142561554 0.1142561554
3.0 0.16815868 0.122982122 0.1160410233 0.1160410233
4.0 0.25992629 0.2163688947 0.2099685337 0.2099685337
5.0 0.23983211 0.1966206314 0.1902972744 0.1902972744

8
new/O2_avtz/plots/data_DFT_avtzE_relat Normal file
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@ -0,0 +1,8 @@
1.95 -0.18262671 -0.1908189095 -0.1911838173 -0.1910133877 -0.1185
2.1 -0.23586035 -0.2424680315 -0.2429454267 -0.2427781538 -0.1694
2.2816 -0.25421655 -0.2593600381 -0.2599241858 -0.2597615698 -0.1855
2.4 -0.25142733 -0.255817125 -0.2564171589 -0.2562581371 -0.1809
2.6 -0.23193282 -0.2353087068 -0.235941119 -0.2357891722 -0.1599
3.0 -0.17567343 -0.1776385094 -0.1782562511 -0.1781235262 -0.104
4.0 -0.000105819999987 -0.000451736700001 -0.000528740699976 -0.0005215344 -0.0202
5.0 0.0 3.46944695195e-17 -1.35932931578e-14 7.43155537108e-15 0.0

8
new/O2_avtz/plots/data_DFT_avtzE_tot Normal file
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@ -0,0 +1,8 @@
1.95 -150.0701946 -150.121598278 -150.128286543 -150.128326921 -150.2459
2.1 -150.12342824 -150.1732474 -150.180048152 -150.180091688 -150.2968
2.2816 -150.14178444 -150.190139407 -150.197026911 -150.197075103 -150.3129
2.4 -150.13899522 -150.186596494 -150.193519885 -150.193571671 -150.3083
2.6 -150.11950071 -150.166088075 -150.173043845 -150.173102706 -150.2873
3.0 -150.06324132 -150.108417878 -150.115358977 -150.11543706 -150.2314
4.0 -149.88767371 -149.931231105 -149.937631466 -149.937835068 -150.1476
5.0 -149.88756789 -149.930779369 -149.937102726 -149.937313534 -150.1274

61
new/O2_avtz/plots/plot.sh Executable file
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WF=FCI
BASIS=avtz
METHOD=DFT
TYPE=relat
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [1.8:4]
set key bottom
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
replot
EOF
gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp
set xrange [2.:2.6]
set key right
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot0{/Symbol z}/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 0.5 title "Exact"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
replot
EOF
fi
gnuplot pouet.gp
TYPE=error
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 0.5 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 0.5 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 0.5 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 0.5 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 3
set output "${OUT}.eps"
replot
EOF
gnuplot pouet.gp