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added good files for O2

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This commit is contained in:
Emmanuel Giner 2020-01-27 14:25:02 +01:00
parent 5c236b2796
commit 5e58b267cb
6 changed files with 1722 additions and 39 deletions
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%%Trailer
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%%EOF

17
new/O2_avtz/plots/data_DFT_avtzE_error
View File

@ -1,8 +1,9 @@
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
1.95 0.17626586 0.1248621819 0.1181739171 0.1181739171
2.1 0.17376893 0.1239497699 0.1171490177 0.1171490177
2.2816 0.17081279 0.1224578233 0.1155703186 0.1155703186
2.4 0.1684003 0.1207990264 0.1138756355 0.1138756355
2.6 0.16727289 0.1206855246 0.1137297554 0.1137297554
3.0 0.16741749 0.122240932 0.1152998333 0.1152998333
4.0 0.18487142 0.1418586232 0.1353822709 0.1353822709
5.0 0.16909537 0.1263764622 0.1200320272 0.1200320272
10.0 0.1627337 0.1202721216 0.1142292678 0.1142292678

17
new/O2_avtz/plots/data_DFT_avtzE_relat
View File

@ -1,8 +1,9 @@
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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
1.95 -0.11096784 -0.1199099397 -0.1205553507 -0.1203114372 -0.1245
2.1 -0.16436477 -0.1717223517 -0.1724802501 -0.1722394933 -0.1754
2.2816 -0.18342091 -0.1893142983 -0.1901589492 -0.1899228493 -0.1915
2.4 -0.1812334 -0.1863730952 -0.1872536323 -0.1870211266 -0.1869
2.6 -0.16136081 -0.165486597 -0.1663995124 -0.1661740817 -0.1659
3.0 -0.10531621 -0.1080311896 -0.1089294345 -0.1087232257 -0.11
4.0 -0.00406228 -0.00461349840001 -0.0050469969 -0.0049547412 -0.0262
5.0 0.000361670000018 0.00010434060001 -0.000197240599979 -0.000124719199982 -0.006
10.0 0.0 -8.19483370051e-15 9.21485110439e-15 5.75234304634e-15 0.0

17
new/O2_avtz/plots/data_DFT_avtzE_tot
View File

@ -1,8 +1,9 @@
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
1.95 -150.06963414 -150.121037818 -150.127726083 -150.127766461 -150.2459
2.1 -150.12303107 -150.17285023 -150.179650982 -150.179694517 -150.2968
2.2816 -150.14208721 -150.190442177 -150.197329681 -150.197377873 -150.3129
2.4 -150.1398997 -150.187500974 -150.194424365 -150.194476151 -150.3083
2.6 -150.12002711 -150.166614475 -150.173570245 -150.173629106 -150.2873
3.0 -150.06398251 -150.109159068 -150.116100167 -150.11617825 -150.2314
4.0 -149.96272858 -150.005741377 -150.012217729 -150.012409765 -150.1476
5.0 -149.95830463 -150.001023538 -150.007367973 -150.007579743 -150.1274
10.0 -149.9586663 -150.001127878 -150.007170732 -150.007455024 -150.1214

48
new/O2_avtz/plots/plot.sh
View File

@ -10,10 +10,16 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
cat << EOF > pouet.gp
set xrange [1.8:4]
set key bottom
plot '${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 xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 4
set output "${OUT}.eps"
replot
@ -26,12 +32,18 @@ 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 xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 4
set output "${OUT}.eps"
replot
@ -47,11 +59,17 @@ 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/$BASIS"
set terminal eps enhanced linewidth 3
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 4
set output "${OUT}.eps"
replot