From 66d5585675c1d89f28d65a3856b127495bb7b63b Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 27 Jan 2020 00:28:58 +0100 Subject: [PATCH] added missing files for O2 --- new/O2_avtz/plots/data_DFT_avtzE_error | 8 ++++ new/O2_avtz/plots/data_DFT_avtzE_relat | 8 ++++ new/O2_avtz/plots/data_DFT_avtzE_tot | 8 ++++ new/O2_avtz/plots/plot.sh | 61 ++++++++++++++++++++++++++ 4 files changed, 85 insertions(+) create mode 100644 new/O2_avtz/plots/data_DFT_avtzE_error create mode 100644 new/O2_avtz/plots/data_DFT_avtzE_relat create mode 100644 new/O2_avtz/plots/data_DFT_avtzE_tot create mode 100755 new/O2_avtz/plots/plot.sh diff --git a/new/O2_avtz/plots/data_DFT_avtzE_error b/new/O2_avtz/plots/data_DFT_avtzE_error new file mode 100644 index 0000000..9020e8f --- /dev/null +++ b/new/O2_avtz/plots/data_DFT_avtzE_error @@ -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 diff --git a/new/O2_avtz/plots/data_DFT_avtzE_relat b/new/O2_avtz/plots/data_DFT_avtzE_relat new file mode 100644 index 0000000..510e488 --- /dev/null +++ b/new/O2_avtz/plots/data_DFT_avtzE_relat @@ -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 diff --git a/new/O2_avtz/plots/data_DFT_avtzE_tot b/new/O2_avtz/plots/data_DFT_avtzE_tot new file mode 100644 index 0000000..fad4b0a --- /dev/null +++ b/new/O2_avtz/plots/data_DFT_avtzE_tot @@ -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 diff --git a/new/O2_avtz/plots/plot.sh b/new/O2_avtz/plots/plot.sh new file mode 100755 index 0000000..aaae2d9 --- /dev/null +++ b/new/O2_avtz/plots/plot.sh @@ -0,0 +1,61 @@ + +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 +