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changes in plots

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This commit is contained in:
Julien Toulouse 2020-01-26 21:22:12 +01:00
parent aeb166a995
commit f7dc6a5c5e
5 changed files with 30 additions and 14 deletions
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12
new/F2_avdz/plots/plot.sh
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@ -14,8 +14,8 @@ cat << EOF > pouet.gp
set xrange [:5]
set key bottom
set xlabel "Internuclear distance (a.u.) "
set ylabel "Energy (Hartree)"
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
@ -35,8 +35,8 @@ cat << EOF > pouet_relat.gp
set xrange [2.5:3.5]
set key left
set xlabel "Inter nucleus distance (a.u.) "
set ylabel "Energy (Hartree)"
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
@ -62,6 +62,10 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${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"

12
new/F2_avdz/plots/plot_diff.sh
View File

@ -12,8 +12,8 @@ cat << EOF > pouet.gp
set xrange [:5]
set key bottom
set xlabel "Inter atomic distance (a.u.) "
set ylabel "Energy (Hartree)"
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
@ -33,8 +33,8 @@ cat << EOF > pouet.gp
set xrange [2.5:3.5]
set key left
set xlabel "Inter atomic distance (a.u.) "
set ylabel "Energy (Hartree)"
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
@ -58,6 +58,10 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${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"

4
new/F2_avdz/plots/pouet.gp
View File

@ -1,4 +1,8 @@
set xrange [:7]
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot 'data_DFT_avdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz"
replot 'data_DFT_avdzE_error' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot{/Symbol z}/avdz"
replot 'data_DFT_avdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot/avdz"

12
new/F2_avtz/plots/plot.sh
View File

@ -12,8 +12,8 @@ cat << EOF > pouet.gp
set xrange [:5]
set key bottom
set xlabel "Inter nuclear distance (a.u.) "
set ylabel "Energy (Hartree)"
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
@ -34,8 +34,8 @@ cat << EOF > pouet_relat.gp
set xrange [2.5:3.5]
set key left
set xlabel "Inter nuclear distance (a.u.) "
set ylabel "Energy (Hartree)"
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
@ -61,6 +61,10 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${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"

4
new/F2_avtz/plots/pouet.gp
View File

@ -1,8 +1,8 @@
set xrange [:5]
set key bottom
set xlabel "Inter nuclear distance (a.u.) "
set ylabel "Energy (Hartree)"
set xlabel "Internuclear distance (bohr) "
set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"