From f7dc6a5c5ecaad0135a4765d8f15a01fdcc99125 Mon Sep 17 00:00:00 2001 From: Julien Toulouse Date: Sun, 26 Jan 2020 21:22:12 +0100 Subject: [PATCH] changes in plots --- new/F2_avdz/plots/plot.sh | 12 ++++++++---- new/F2_avdz/plots/plot_diff.sh | 12 ++++++++---- new/F2_avdz/plots/pouet.gp | 4 ++++ new/F2_avtz/plots/plot.sh | 12 ++++++++---- new/F2_avtz/plots/pouet.gp | 4 ++-- 5 files changed, 30 insertions(+), 14 deletions(-) diff --git a/new/F2_avdz/plots/plot.sh b/new/F2_avdz/plots/plot.sh index 4a4c68f..9ee084c 100755 --- a/new/F2_avdz/plots/plot.sh +++ b/new/F2_avdz/plots/plot.sh @@ -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" diff --git a/new/F2_avdz/plots/plot_diff.sh b/new/F2_avdz/plots/plot_diff.sh index 6b0643e..bd693df 100755 --- a/new/F2_avdz/plots/plot_diff.sh +++ b/new/F2_avdz/plots/plot_diff.sh @@ -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" diff --git a/new/F2_avdz/plots/pouet.gp b/new/F2_avdz/plots/pouet.gp index c441878..5ce40d9 100644 --- a/new/F2_avdz/plots/pouet.gp +++ b/new/F2_avdz/plots/pouet.gp @@ -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" diff --git a/new/F2_avtz/plots/plot.sh b/new/F2_avtz/plots/plot.sh index 7f0cec7..0bf380a 100755 --- a/new/F2_avtz/plots/plot.sh +++ b/new/F2_avtz/plots/plot.sh @@ -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" diff --git a/new/F2_avtz/plots/pouet.gp b/new/F2_avtz/plots/pouet.gp index 16b3f1b..28b5b06 100644 --- a/new/F2_avtz/plots/pouet.gp +++ b/new/F2_avtz/plots/pouet.gp @@ -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"