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H10 OK

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This commit is contained in:
Anthony Scemama 2020-01-27 14:20:58 +01:00
parent 4be360fd60
commit 50b2984b97
10 changed files with 2547 additions and 1587 deletions
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2
new/F2_avdz/plots/plot.sh
View File

@ -82,7 +82,7 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1 #lt -1
cat << EOF > pouet.gp cat << EOF > pouet.gp
set xrange [:7] set xrange [:7]
set xlabel "Internuclear distance (bohr) " set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set format y "%.3f" set format y "%.3f"
set format x "%.1f" set format x "%.1f"

1280
new/H10_vdz/plots/DFT_vdzE_relat_zoom.eps
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81
new/H10_vdz/plots/plot.sh
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@ -1,6 +1,8 @@
#!/bin/bash
WF=FCI WF=FCI
BASIS=vdz BASIS=vdz
BASIS2=cc-pVDZ
METHOD=DFT METHOD=DFT
TYPE=relat TYPE=relat
@ -11,43 +13,65 @@ cat << EOF > pouet.gp
set yrange [:0] set yrange [:0]
set xrange [:3.6] set xrange [:3.6]
set key bottom right set key bottom right
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) " set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps linewidth 6 replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
set output "${OUT}.eps" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot replot
EOF EOF
gnuplot pouet.gp gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp cat << EOF > pouet.gp
set xrange [1.5:2.4] set xrange [1.5:2.4]
set yrange [:-0.495] set yrange [:-0.495]
set key left
#set yrange [-0.38:-0.2] #set yrange [-0.38:-0.2]
set key top center
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) " set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
set terminal eps linewidth 6 set terminal eps linewidth 6
set output "${OUT}.eps" set output "${OUT}.eps"
replot replot
@ -64,18 +88,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1 #lt -1
cat << EOF > pouet.gp cat << EOF > pouet.gp
set xlabel "Internuclear distance (bohr) " set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15" set format y "%.2f"
set key spacing "1,8" set format x "%.1f"
set grid
set title "$BASIS2"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot"
set terminal eps linewidth 6
set output "${OUT}.eps"
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot replot
EOF EOF
gnuplot pouet.gp gnuplot pouet.gp

22
new/H10_vdz/plots/pouet.gp
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@ -1,13 +1,17 @@
set xlabel "Internuclear distance (bohr) " set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15" set format y "%.2f"
set key spacing "1,8" set format x "%.1f"
set grid
set title "cc-pVDZ"
plot 'data_DFT_vdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vdz" plot 'data_DFT_vdzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI"
replot 'data_DFT_vdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vdz" replot 'data_DFT_vdzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE"
replot 'data_DFT_vdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vdz" replot 'data_DFT_vdzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot"
set terminal eps linewidth 6
set output "DFT_vdzE_error.eps"
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
set output "DFT_vdzE_error.pdf"
replot replot

1263
new/H10_vqz/plots/DFT_vqzE_relat_zoom.eps
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81
new/H10_vqz/plots/plot.sh
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@ -1,6 +1,8 @@
#!/bin/bash
WF=FCI WF=FCI
BASIS=vqz BASIS=vqz
BASIS2=cc-pVQZ
METHOD=DFT METHOD=DFT
TYPE=relat TYPE=relat
@ -11,43 +13,65 @@ cat << EOF > pouet.gp
set yrange [:0] set yrange [:0]
set xrange [:3.6] set xrange [:3.6]
set key bottom right set key bottom right
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) " set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps linewidth 6 replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
set output "${OUT}.eps" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot replot
EOF EOF
gnuplot pouet.gp gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp cat << EOF > pouet.gp
set xrange [1.5:2.4] set xrange [1.5:2.4]
set yrange [:-0.495] set yrange [:-0.495]
set key left
#set yrange [-0.38:-0.2] #set yrange [-0.38:-0.2]
set key top center
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) " set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
set terminal eps linewidth 6 set terminal eps linewidth 6
set output "${OUT}.eps" set output "${OUT}.eps"
replot replot
@ -64,18 +88,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1 #lt -1
cat << EOF > pouet.gp cat << EOF > pouet.gp
set xlabel "Internuclear distance (bohr) " set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15" set format y "%.2f"
set key spacing "1,8" set format x "%.1f"
set grid
set title "$BASIS2"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot"
set terminal eps linewidth 6
set output "${OUT}.eps"
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot replot
EOF EOF
gnuplot pouet.gp gnuplot pouet.gp

22
new/H10_vqz/plots/pouet.gp
View File

@ -1,13 +1,17 @@
set xlabel "Internuclear distance (bohr) " set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15" set format y "%.2f"
set key spacing "1,8" set format x "%.1f"
set grid
set title "cc-pVQZ"
plot 'data_DFT_vqzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vqz" plot 'data_DFT_vqzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI"
replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vqz" replot 'data_DFT_vqzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE"
replot 'data_DFT_vqzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vqz" replot 'data_DFT_vqzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot"
set terminal eps linewidth 6
set output "DFT_vqzE_error.eps"
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
set output "DFT_vqzE_error.pdf"
replot replot

1282
new/H10_vtz/plots/DFT_vtzE_relat_zoom.eps
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79
new/H10_vtz/plots/plot.sh
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@ -1,6 +1,8 @@
#!/bin/bash
WF=FCI WF=FCI
BASIS=vtz BASIS=vtz
BASIS2=cc-pVTZ
METHOD=DFT METHOD=DFT
TYPE=relat TYPE=relat
@ -11,43 +13,67 @@ cat << EOF > pouet.gp
set yrange [:0] set yrange [:0]
set xrange [:3.6] set xrange [:3.6]
set key bottom right set key bottom right
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) " set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15" set key font ",15"
set key spacing "1,8" set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "(MRCI+Q)"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
set terminal eps linewidth 6 replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
set output "${OUT}.eps" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot replot
EOF EOF
gnuplot pouet.gp gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet.gp cat << EOF > pouet.gp
set xrange [1.5:2.4] set xrange [1.5:2.4]
set yrange [:-0.495] set yrange [:-0.495]
set key left
#set yrange [-0.38:-0.2] #set yrange [-0.38:-0.2]
set key top center
set format y "%.2f"
set format x "%.1f"
set grid
set title "$BASIS2"
set xlabel "Internuclear distance (bohr) " set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "MRCI+Q"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "(MRCI+Q)+PBE-UEG"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "(MRCI+Q)+PBE-OT"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT/$BASIS" replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "(MRCI+Q)+SU-PBE-OT"
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact" replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
replot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 notitle
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 notitle
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 notitle
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 notitle
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot
set terminal eps linewidth 6 set terminal eps linewidth 6
set output "${OUT}.eps" set output "${OUT}.eps"
replot replot
@ -64,18 +90,25 @@ OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1 #lt -1
cat << EOF > pouet.gp cat << EOF > pouet.gp
set xlabel "Internuclear distance (bohr) " set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15" set format y "%.2f"
set key spacing "1,8" set format x "%.1f"
set grid
set title "$BASIS2"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}/$BASIS" plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "${WF}"
replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE/$BASIS" replot '${FILE}' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "${WF}+PBE"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot/$BASIS" replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "${WF}+PBEot"
set terminal eps linewidth 6
set output "${OUT}.eps"
set terminal pdf enhanced\
font "Times" \
solid dashlength 1.0 linewidth 2. rounded \
size 4.0in, 3.0in
set output "${OUT}.pdf"
replot replot
EOF EOF
gnuplot pouet.gp gnuplot pouet.gp

22
new/H10_vtz/plots/pouet.gp
View File

@ -1,13 +1,17 @@
set xlabel "Internuclear distance (bohr) " set xrange [:3.6]
set xlabel "Internuclear distance (bohr)"
set ylabel "Atomization energy (hartree)" set ylabel "Atomization energy (hartree)"
set key font ",15" set format y "%.2f"
set key spacing "1,8" set format x "%.1f"
set grid
set title "cc-pVTZ"
plot 'data_DFT_vtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI/vtz" plot 'data_DFT_vtzE_error' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 title "FCI"
replot 'data_DFT_vtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE/vtz" replot 'data_DFT_vtzE_error' using 1:3 smooth cspline notitle lt 8 , "" using 1:3 w p lt 8 title "FCI+PBE"
replot 'data_DFT_vtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot/vtz" replot 'data_DFT_vtzE_error' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 title "FCI+PBEot"
set terminal eps linewidth 6
set output "DFT_vtzE_error.eps"
set terminal pdf enhanced font "Times" solid dashlength 1.0 linewidth 2. rounded size 4.0in, 3.0in
set output "DFT_vtzE_error.pdf"
replot replot