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added missing files for F2

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eginer 2020-01-27 00:27:20 +01:00
parent d7fafa44f8
commit c3f253f022
4 changed files with 52 additions and 0 deletions
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9
new/F2_avdz/plots/E_relat_dft Normal file
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@ -0,0 +1,9 @@
2.3 -0.00559482 -0.0167225506 -0.0164398508 -0.0161414667
2.5 -0.03893961 -0.0469222305 -0.0469191663 -0.0466599465
2.725 -0.04919569 -0.0543964643 -0.054613768 -0.0543991396
3.0 -0.04398977 -0.0467791826 -0.0471430082 -0.0469807913
3.5 -0.0232375 -0.023925502 -0.0242759354 -0.0241912977
4.0 -0.00944307999998 -0.00967716829999 -0.00988112779997 -0.00984287879997
5.0 -0.00103342 -0.0014143752 -0.001448841 -0.00144089889999
7.0 -0.00105110999999 -0.000972556400002 -0.000982681499991 -0.000981813400003
10.0 0.0 -1.72084568817e-15 1.41275879884e-14 -1.3933298959e-14

17
new/F2_avdz/plots/pouet_relat.gp Normal file
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set xrange [2.5:3.5]
set key left
set xlabel "Inter nucleus distance (a.u.) "
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz"
replot 'E_relat_dft' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE-UEG/avdz"
replot 'E_relat_dft' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBE-OT/avdz"
replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/avdz"
replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
set terminal pdf enhanced linewidth 4
set output "DFT_avdzE_relat_zoom.pdf"
replot

9
new/F2_avtz/plots/E_relat_dft Normal file
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@ -0,0 +1,9 @@
2.3 -0.02262495 -0.0268832105 -0.0271933087 -0.0271071604
2.5 -0.05329621 -0.0563410626 -0.0566827329 -0.0566072014
2.725 -0.05863793 -0.0606068686 -0.0609501088 -0.0608877863
3.0 -0.04936227 -0.0503944052 -0.0507024192 -0.0506559746
3.5 -0.02462232 -0.0247967452 -0.0249917227 -0.0249678197
4.0 -0.00993136 -0.0098635135 -0.0099613389 -0.0099508351
5.0 -0.000292769999987 -0.000226393999984 -0.000244596999998 -0.000242496199975
7.0 -8.75399999813e-05 -7.11228999851e-05 -7.16874999888e-05 -7.15942999831e-05
10.0 0.0 -3.15025783237e-15 7.84095011142e-15 -1.2351231149e-15

17
new/F2_avtz/plots/pouet_relat.gp Normal file
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@ -0,0 +1,17 @@
set xrange [2.5:3.5]
set key left
set xlabel "Inter nuclear distance (a.u.) "
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avtz"
replot 'E_relat_dft' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE-UEG/avtz"
replot 'E_relat_dft' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBE-OT/avtz"
replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/avtz"
replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
set terminal pdf enhanced linewidth 4
set output "DFT_avtzE_relat_zoom.pdf"
replot