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update, still mising SI figs

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This commit is contained in:
kossoski 2022-03-06 00:47:19 +01:00
parent d6d92f927b
commit 21d4fed58a
84 changed files with 1100 additions and 471 deletions
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2
Be2_cc-pvtz/freq.gnu
View File

@ -33,7 +33,7 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
Be2_cc-pvtz/plot_closeness.gnu
View File

@ -27,8 +27,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
Be2_cc-pvtz/plot_error.gnu
View File

@ -34,9 +34,9 @@ set format y "%.2f"
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.06
if (!exists("MP_yGAP")) MP_yGAP = 0.08

4
Be2_cc-pvtz/plot_stat.gnu
View File

@ -27,8 +27,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

2
Be2_cc-pvtz/xe.gnu
View File

@ -28,7 +28,7 @@ set ytics 0.10
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

50
F2_cc-pvdz/fit_eq.gnu
View File

@ -39,31 +39,31 @@ set ylabel 'Energy (Hartree)'
# check if file exists
file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'"))
D0=0.0;a0=1.0;xe0=1.0;C0=0.0
D1=0.0;a1=1.0;xe1=1.0;C1=0.0
D2=0.0;a2=1.0;xe2=1.0;C2=0.0
D3=0.0;a3=1.0;xe3=1.0;C3=0.0
D4=0.0;a4=1.0;xe4=1.0;C4=0.0
D5=0.0;a5=1.0;xe5=1.0;C5=0.0
D6=0.0;a6=1.0;xe6=1.0;C6=0.0
D7=0.0;a7=1.0;xe7=1.0;C7=0.0
D8=0.0;a8=1.0;xe8=1.0;C8=0.0
D9=0.0;a9=1.0;xe9=1.0;C9=0.0
D10=0.0;a10=1.0;xe10=1.0;C10=0.0
D11=0.0;a11=1.0;xe11=1.0;C11=0.0
D12=0.0;a12=1.0;xe12=1.0;C12=0.0
D13=0.0;a13=1.0;xe13=1.0;C13=0.0
D14=0.0;a14=1.0;xe14=1.0;C14=0.0
D15=0.0;a15=1.0;xe15=1.0;C15=0.0
D16=0.0;a16=1.0;xe16=1.0;C16=0.0
D17=0.0;a17=1.0;xe17=1.0;C17=0.0
D18=0.0;a18=1.0;xe18=1.0;C18=0.0
D19=0.0;a19=1.0;xe19=1.0;C19=0.0
D20=0.0;a20=1.0;xe20=1.0;C20=0.0
D21=0.0;a21=1.0;xe21=1.0;C21=0.0
D22=0.0;a22=1.0;xe22=1.0;C22=0.0
D23=0.0;a23=1.0;xe23=1.0;C23=0.0
D24=0.0;a24=1.0;xe24=1.0;C24=0.0
D0=0.0;a0=2.0;xe0=1.0;C0=0.0
D1=0.0;a1=2.0;xe1=1.0;C1=0.0
D2=0.0;a2=2.0;xe2=1.0;C2=0.0
D3=0.0;a3=2.0;xe3=1.0;C3=0.0
D4=0.0;a4=2.0;xe4=1.0;C4=0.0
D5=0.0;a5=2.0;xe5=1.0;C5=0.0
D6=0.0;a6=2.0;xe6=1.0;C6=0.0
D7=0.0;a7=2.0;xe7=1.0;C7=0.0
D8=0.0;a8=2.0;xe8=1.0;C8=0.0
D9=0.0;a9=2.0;xe9=1.0;C9=0.0
D10=0.0;a10=2.0;xe10=1.0;C10=0.0
D11=0.0;a11=2.0;xe11=1.0;C11=0.0
D12=0.0;a12=2.0;xe12=1.0;C12=0.0
D13=0.0;a13=2.0;xe13=1.0;C13=0.0
D14=0.0;a14=2.0;xe14=1.0;C14=0.0
D15=0.0;a15=2.0;xe15=1.0;C15=0.0
D16=0.0;a16=2.0;xe16=1.0;C16=0.0
D17=0.0;a17=2.0;xe17=1.0;C17=0.0
D18=0.0;a18=2.0;xe18=1.0;C18=0.0
D19=0.0;a19=2.0;xe19=1.0;C19=0.0
D20=0.0;a20=2.0;xe20=1.0;C20=0.0
D21=0.0;a21=2.0;xe21=1.0;C21=0.0
D22=0.0;a22=2.0;xe22=1.0;C22=0.0
D23=0.0;a23=2.0;xe23=1.0;C23=0.0
D24=0.0;a24=2.0;xe24=1.0;C24=0.0
# function for fitting

4
F2_cc-pvdz/freq.gnu
View File

@ -30,8 +30,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

0
F2_cc-pvdz/pes_ooCISDT.dat → F2_cc-pvdz/pes_ooCISDT_1.dat
View File

15
F2_cc-pvdz/pes_ooCIo2.5.dat
View File

@ -1,15 +0,0 @@
0.95 -198.66684067
1.0 -198.79407622
1.05 -198.88565311
1.1 -198.95111686
1.15 -198.99828236
1.2 -199.02945917
1.25 -199.05237831
1.3 -199.06640451
1.35 -199.07462221
1.4 -199.07867766
1.45 -199.07909803
1.5 -199.07865537
1.55 -199.07552940
1.6 -199.07250144
1.65 -199.06811699

17
F2_cc-pvdz/pes_ooCIo2.5_1.dat
View File

@ -1,10 +1,15 @@
0.95 -198.66684067
1.0 -198.79251213
1.05 -198.87723091
1.1 -198.94284955
1.15 -198.99751854
1.0 -198.79407622
1.05 -198.88565311
1.1 -198.95111686
1.15 -198.99828236
1.2 -199.02945917
1.25 -199.05233009
1.25 -199.05237831
1.3 -199.06640451
1.35 -199.07462221
1.4 -199.07877608
1.4 -199.07867766
1.45 -199.07909803
1.5 -199.07865537
1.55 -199.07552940
1.6 -199.07250144
1.65 -199.06811699

41
F2_cc-pvdz/pes_ooCIo3.dat
View File

@ -1,41 +0,0 @@
0.95 -198.67411666
1.0 -198.80170777
1.05 -198.89376243
1.1 -198.95964863
1.2 -199.03996503
1.25 -199.06254688
1.35 -199.08579214
1.45 -199.09193926
1.5 -199.09148173
1.55 -199.08942559
1.6 -199.08664945
1.65 -199.08322950
1.7 -199.08322904
1.9 -199.08322923
2.1 -199.08322921
2.2 -199.08322907
2.3 -199.08312212
2.4 -199.08322936
2.5 -199.08322911
2.6 -199.08322922
2.7 -199.08322922
2.8 -199.08327457
2.9 -199.08322924
3.0 -199.08304423
3.1 -199.08322934
3.2 -199.08322917
3.3 -199.08322937
3.4 -199.08322930
3.5 -199.08322893
4.0 -199.08322933
4.5 -199.08322911
5.0 -199.08328695
5.5 -199.08322914
6.0 -199.08322896
6.5 -199.08322960
7.0 -199.08322915
7.5 -199.07992038
8.0 -199.08322905
8.5 -199.08323125
9.0 -199.08322905
9.5 -199.08322932

12
F2_cc-pvdz/pes_ooCIo3_1.dat Normal file
View File

@ -0,0 +1,12 @@
0.95 -198.67411666
1.0 -198.80170777
1.05 -198.89376243
1.1 -198.95964863
1.2 -199.03996503
1.25 -199.06254688
1.35 -199.08579214
1.45 -199.09193926
1.5 -199.09148173
1.55 -199.08942559
1.6 -199.08664945
1.65 -199.08322950

0
F2_cc-pvdz/pes_ooCIs2.dat → F2_cc-pvdz/pes_ooCIs2_1.dat
View File

5
F2_cc-pvdz/plot_closeness.sh
View File

@ -1,5 +0,0 @@
#!/bin/bash
gnuplot plot_closeness.gnu
epspdf plot_closeness.eps
okular plot_closeness.pdf

64
F2_cc-pvdz/plot_distance.gnu Normal file
View File

@ -0,0 +1,64 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_distance.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-3:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:1.1]
set ytics 0.2
set xrange[1:1e10]
set logscale x
set format x "10^{%T}"
set xtics 10**3
set mxtics 1
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel 'Distance error (Hartree)'
plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \
'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle
#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \
'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \
'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle
#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle

5
F2_cc-pvdz/plot_distance.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_distance.gnu
epspdf plot_distance.eps
okular plot_distance.pdf

4
F2_cc-pvdz/plot_error.gnu
View File

@ -35,9 +35,9 @@ set yrange[0.0:0.35]
set format y "%.2f"
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.06
if (!exists("MP_yGAP")) MP_yGAP = 0.08

22
F2_cc-pvdz/plot_pes.gnu
View File

@ -43,7 +43,7 @@ f(x) = a*x+b
if (!exists("MP_LEFT")) MP_LEFT = 0.19
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
@ -75,11 +75,11 @@ set label 2 'CISD' at 4.3,-198.906 rotate by r(a) center tc ls 3 #font 'Verdana,
fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
set label 3 'CISDT' at 4.3,-198.946 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
set label 11 'CIo1' at 6.3,-198.738 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 11 'hCI1' at 6.3,-198.738 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 12 'CIo2' at 6.3,-198.938 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 12 'hCI2' at 6.3,-198.938 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
set label 13 'CIo3' at 6.3,-199.033 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 13 'hCI3' at 6.3,-199.033 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana,20'
@ -105,12 +105,14 @@ a=0; b=0
fit [1.6:2.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 21 'RHF' at 1.9,-198.675 rotate by r(a) center tc ls 1 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
set label 22 'ooCISD' at 4.5,-198.908 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
set label 31 'ooCIo1' at 6.3,-198.784 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 32 'ooCIo2' at 6.3,-198.957 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.5:4.5] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
set label 20 'oo-CIS' at 4.5,-198.736 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [3.5:4.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
set label 22 'oo-CISD' at 4.5,-198.908 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
set label 31 'oo-hCI1' at 6.3,-198.784 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
set label 32 'oo-hCI2' at 6.3,-198.957 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 30 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana,20'

4
F2_cc-pvdz/plot_stat.gnu
View File

@ -28,8 +28,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
F2_cc-pvdz/xe.gnu
View File

@ -31,8 +31,8 @@ set format y "%.2f"
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
H4_cc-pvdz/force.gnu
View File

@ -27,8 +27,8 @@ set ytics 0.02
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

2
H4_cc-pvdz/freq.gnu
View File

@ -25,7 +25,7 @@ set ytics 0.02
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97

0
H4_cc-pvdz/pes_ooCIo2.5.dat → H4_cc-pvdz/pes_ooCIo2.5_1.dat
View File

5
H4_cc-pvdz/plot_closeness.sh
View File

@ -1,5 +0,0 @@
#!/bin/bash
gnuplot plot_closeness.gnu
epspdf plot_closeness.eps
okular plot_closeness.pdf

8
H4_cc-pvdz/plot_closeness.gnu → H4_cc-pvdz/plot_distance.gnu
View File

@ -4,7 +4,7 @@
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
set output 'plot_distance.eps'
###################################################################################
###################################################################################
@ -27,8 +27,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
@ -46,7 +46,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel 'Closeness error (Hartree)'
set ylabel 'Distance error (Hartree)'
plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \

5
H4_cc-pvdz/plot_distance.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_distance.gnu
epspdf plot_distance.eps
okular plot_distance.pdf

8
H4_cc-pvdz/plot_error.gnu
View File

@ -17,11 +17,11 @@ xmax=10.0
#set xrange[0.95:5.0]
set xrange[1.0:10.0]
ymin=1.0e-5
ymin=1.0e-4
ymax=1.0
# VIEW 1
set logscale y
set yrange[1.0e-6:1.0]
set yrange[1.0e-4:1.0]
set format y "10^{%T}"
# VIEW 2
@ -33,9 +33,9 @@ set format y "10^{%T}"
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.06
if (!exists("MP_yGAP")) MP_yGAP = 0.08

8
H4_cc-pvdz/plot_pes.gnu
View File

@ -32,7 +32,7 @@ ymax=-1.7
set format y "%.1f"
if (!exists("MP_LEFT")) MP_LEFT = 0.19
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
@ -77,11 +77,11 @@ set label 2 'CISD' at 5.2,-1.960 rotate by r(a) center tc ls 3 #font 'Verdana,20
fit [5.2:5.8] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
set label 3 'CISDT' at 5.5,-1.982 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [7.5:8.5] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
set label 11 'CIo1' at 8.5,-1.738 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 11 'hCI1' at 8.5,-1.738 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [7.5:8.5] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 12 'CIo2' at 8.5,-1.983 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 12 'hCI2' at 8.5,-1.983 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:6.5] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
set label 13 'CIo3' at 6.5,-2.01 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 13 'hCI3' at 6.5,-2.01 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [7.5:8.5] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 8.5,-2.01 rotate by r(a) center tc ls 2 #font 'Verdana,20'

4
H4_cc-pvdz/plot_stat.gnu
View File

@ -29,8 +29,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
H4_cc-pvdz/xe.gnu
View File

@ -27,8 +27,8 @@ set ytics 0.01
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
H8_cc-pvdz/force.gnu
View File

@ -27,8 +27,8 @@ set ytics 0.02
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

58
H8_cc-pvdz/pes_ooCISD.dat
View File

@ -36,26 +36,38 @@
3.9 -3.93054788
4.0 -3.91018839
4.1 -3.89077335
4.2 -4.03770980
4.3 -4.03151324
4.4 -4.02614434
4.5 -4.02150592
4.6 -4.01751165
4.7 -4.01407595
4.8 -4.01113518
4.9 -4.00860920
5.0 -4.00645858
5.1 -4.00462218
5.2 -4.00305635
5.3 -4.00172252
5.4 -4.00058863
5.5 -3.99962778
5.6 -3.99881039
5.7 -3.99811604
5.8 -3.99752949
5.9 -3.99703282
6.0 -3.99661258
6.1 -3.99625401
6.2 -3.99595477
6.3 -3.99570038
6.4 -3.99552482
4.2 -3.87226171
4.3 -3.85461230
4.4 -3.83778609
4.5 -3.82174560
4.6 -3.80645426
4.7 -3.79187796
4.8 -3.77798402
4.9 -3.76474094
5.0 -3.75211901
5.1 -3.74008938
5.2 -3.72862487
5.3 -3.71769874
5.4 -3.70728597
5.5 -3.69736246
5.6 -3.68790494
5.7 -3.67889154
5.8 -3.67030116
5.9 -3.66211379
6.0 -3.65431037
6.1 -3.64687288
6.2 -3.63978422
6.3 -3.63302786
6.4 -3.62658849
6.5 -3.62045119
6.6 -3.61460181
6.7 -3.60902682
6.8 -3.60371340
6.9 -3.59864913
7.0 -3.59382223
7.5 -3.57286755
8.0 -3.55633123
8.5 -3.54320043
9.0 -3.53267005
9.5 -3.52411242
10.0 -3.51704609

43
H8_cc-pvdz/pes_ooCIs0_1.dat → H8_cc-pvdz/pes_ooCIs0.dat
View File

@ -1,16 +1,35 @@
1.0 -3.37415231
1.1 -3.73792855
1.2 -3.98893873
1.3 -4.16112966
1.4 -4.27703101
1.5 -4.35228620
1.6 -4.39786622
1.7 -4.42164841
1.75 -4.42724921
1.8 -4.42946437
1.85 -4.42879291
1.9 -4.42566891
1.95 -4.42046955
2.0 -4.41351940
2.05 -4.40510393
2.1 -4.39546849
2.15 -4.38483018
2.2 -4.37337641
2.25 -4.36127290
2.3 -4.34866515
2.4 -4.32243020
2.5 -4.29552277
2.6 -4.26860451
2.7 -4.24219372
2.8 -4.13236621
2.9 -4.11498883
3.0 -4.09893335
3.1 -4.08424557
3.2 -4.07095831
3.3 -3.98672784
3.4 -3.92483963
3.5 -3.93071489
2.4 -4.32243032
2.5 -4.29552278
2.6 -4.26860453
2.7 -4.24219373
2.8 -4.21669355
2.9 -4.19241260
3.0 -4.16958075
3.1 -4.14835908
3.2 -4.12884922
3.3 -4.11109850
3.4 -4.09510850
3.5 -4.08084119
3.6 -3.93691760
3.7 -3.94291467
3.8 -3.94852453

5
H8_cc-pvdz/plot_closeness.sh
View File

@ -1,5 +0,0 @@
#!/bin/bash
gnuplot plot_closeness.gnu
epspdf plot_closeness.eps
okular plot_closeness.pdf

8
H8_cc-pvdz/plot_closeness.gnu → H8_cc-pvdz/plot_distance.gnu
View File

@ -4,7 +4,7 @@
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
set output 'plot_distance.eps'
###################################################################################
###################################################################################
@ -25,8 +25,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
@ -44,7 +44,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel 'Closeness error (Hartree)'
set ylabel 'Distance error (Hartree)'
plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \

5
H8_cc-pvdz/plot_distance.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_distance.gnu
epspdf plot_distance.eps
okular plot_distance.pdf

4
H8_cc-pvdz/plot_error.gnu
View File

@ -33,9 +33,9 @@ set format y "10^{%T}"
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.06
if (!exists("MP_yGAP")) MP_yGAP = 0.08

18
H8_cc-pvdz/plot_pes.gnu
View File

@ -27,7 +27,7 @@ ymax=-3.0
set format y "%.1f"
if (!exists("MP_LEFT")) MP_LEFT = 0.19
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
@ -73,14 +73,14 @@ fit [6.5:7.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
set label 3 'CISDT' at 7.1,-3.724 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [6.0:7.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
set label 4 'CISDTQ' at 6.0,-3.970 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
#set label 11 'CIo1' at 7.0,-1.75 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
#set label 12 'CIo2' at 7.0,-1.975 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [6.0:8.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
#set label 13 'CIo3' at 6.3,-199.033 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
#set label 20 'FCI' at 8.0,-4.20 rotate by r(a) center tc ls 2 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
set label 11 'hCI1' at 7.0,-3.560 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 12 'hCI2' at 7.0,-3.600 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [6.0:8.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
set label 13 'hCI3' at 6.3,-3.700 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 8.0,-4.03 rotate by r(a) center tc ls 2 #font 'Verdana,20'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_CISD.dat' w l ls 3 notitle, \

4
H8_cc-pvdz/plot_stat.gnu
View File

@ -27,8 +27,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
H8_cc-pvdz/xe.gnu
View File

@ -27,8 +27,8 @@ set ytics 0.01
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

17
HF_aug-cc-pvtz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=68
nelectrons=8
xcut=6.0
if [ -f "input" ]; then
rm "input"
fi
echo "$nelectrons $norbitals" > input
../determinants/determinants.x < input
rm "input"
for i in {1..6}
do
./compute_NPE.pl $i $xcut
done

5
HF_cc-pvdz/cp_to_manuscript.sh
View File

@ -6,5 +6,8 @@ path='/home/fabris/ongoing_projects/seniority/Manuscript'
cp plot_pes.pdf $path/${mol}_pes.pdf
cp plot_error.pdf $path/${mol}_pes_error.pdf
cp plot_stat.pdf $path/${mol}_pes_stat.pdf
cp plot_stat.pdf $path/${mol}_npe.pdf
cp plot_distance.pdf $path/${mol}_distance.pdf
cp freq.pdf $path/${mol}_freq.pdf
cp xe.pdf $path/${mol}_xe.pdf

4
HF_cc-pvdz/freq.gnu
View File

@ -32,8 +32,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

5
HF_cc-pvdz/plot_closeness.sh
View File

@ -1,5 +0,0 @@
#!/bin/bash
gnuplot plot_closeness.gnu
epspdf plot_closeness.eps
okular plot_closeness.pdf

8
HF_cc-pvdz/plot_closeness.gnu → HF_cc-pvdz/plot_distance.gnu
View File

@ -4,7 +4,7 @@
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
set output 'plot_distance.eps'
###################################################################################
###################################################################################
@ -26,8 +26,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
@ -45,7 +45,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel 'Closeness error (Hartree)'
set ylabel 'Distance error (Hartree)'
plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \

5
HF_cc-pvdz/plot_distance.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_distance.gnu
epspdf plot_distance.eps
okular plot_distance.pdf

6
HF_cc-pvdz/plot_error.gnu
View File

@ -32,10 +32,10 @@ set format y "%.2f"
###################################################################################
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.06
if (!exists("MP_yGAP")) MP_yGAP = 0.08

30
HF_cc-pvdz/plot_pes.gnu
View File

@ -30,7 +30,7 @@ ymax=-99.85
set format y "%.1f"
if (!exists("MP_LEFT")) MP_LEFT = 0.19
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
@ -71,7 +71,7 @@ f(x) = a*x+b
fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
set label 2 'CISD' at 5.0,-99.942 rotate by r(a) center tc ls 3 #font 'Verdana,20'
set label 2 'CISD' at 5.0,-99.941 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [2.5:3.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
#set label 3 'CISDT' at 3.0,-100.010 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
@ -79,13 +79,13 @@ set label 3 'CISDT' at 5.0,-99.989 rotate by r(a) center tc ls 3 #font 'Verdana,
#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
set label 11 'CIo1' at 5.0,-99.870 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 11 'hCI1' at 5.0,-99.868 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 12 'CIo2' at 5.0,-99.964 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 12 'hCI2' at 5.0,-99.963 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
set label 13 'CIo3' at 5.0,-100.017 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 13 'hCI3' at 5.0,-100.017 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#set label 14 'hCI4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'
@ -110,20 +110,22 @@ a=0; b=0
fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
set label 2 'ooCISD' at 5.0,-99.951 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
set label 10 'oo-CIS' at 5.0,-99.863 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
set label 2 'oo-CISD' at 5.0,-99.950 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
#set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#set label 3 'oo-CISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#set label 4 'oo-CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
set label 11 'ooCIo1' at 5.0,-99.893 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 11 'oo-hCI1' at 5.0,-99.893 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
set label 12 'ooCIo2' at 5.0,-99.983 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 12 'oo-hCI2' at 5.0,-99.983 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [3.0:5.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
#set label 13 'ooCIo3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#set label 13 'oo-hCI3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#set label 14 'oo-hCI4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'

4
HF_cc-pvdz/plot_stat.gnu
View File

@ -27,8 +27,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
HF_cc-pvdz/xe.gnu
View File

@ -27,8 +27,8 @@ set ytics 0.01
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

3
HF_cc-pvtz/pes_s4.dat
View File

@ -22,4 +22,5 @@
1.6 -100.18952635
1.7 -100.17228825
1.8 -100.15767337
1.9 -100.14555513
1.9 -100.14555518
2.0 -100.13571101

BIN
Manuscript/freq.pdf
View File

Binary file not shown.

BIN
Manuscript/plot_stat.pdf
View File

Binary file not shown.

2
Manuscript/seniority.tex
View File

@ -51,7 +51,7 @@
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
\title{Configuration Interaction with Seniority Number and Excitation Degree}
\title{Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree}
\author{F\'abris Kossoski}
\email{fkossoski@irsamc.ups-tlse.fr}

341
Manuscript/sup.tex
View File

@ -54,11 +54,13 @@
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
\title{Configuration interaction with seniority and excitation degree}
\title{Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree}
\author{F\'abris Kossoski}
\email{fkossoski@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\author{Yann Damour}
\affiliation{\LCPQ}
\author{Pierre-Fran\c{c}ois Loos}
\email{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
@ -90,153 +92,155 @@
%Start.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{H4}}
%\label{sec:H4}
%\section{oo-CI}
%\label{sec:oo-CI}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h4_pes}
\caption{Potential energy curves for linear \ce{H4}, as function of the symmetric stretching coordinate,
computed with different CI methods and the cc-pvdz basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:h4_pes}
\includegraphics[width=\linewidth]{plot_stat_opt}
\caption{Non-parallelity errors as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hCI (green),
with orbitals optimized at each CI level.
}
\label{fig:plot_stat_opt}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h4_pes_error}
\caption{Energy difference to the FCI results for linear \ce{H4}, as function of the symmetric stretching coordinate,
computed with different CI methods and the cc-pvdz basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:h4_pes_error}
\includegraphics[width=\linewidth]{plot_distance_opt}
\caption{Distance errors as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hCI (green),
with orbitals optimized at each CI level.
}
\label{fig:plot_distance_opt}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h4_pes_stat}
\caption{Nonparallelity error for linear \ce{H4},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
\label{fig:h4_pes_stat}
\includegraphics[width=\linewidth]{xe_opt}
\caption{Equilibrium geometries as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hCI (green),
with orbitals optimized at each CI level.
}
\label{fig:xe_opt}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h4_xe}
\caption{Equilibrium bond length of linear \ce{H4},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
\label{fig:h4_xe}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{H8}}
%\label{sec:H8}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h8_pes}
\caption{Potential energy curves for linear \ce{H8}, as function of the symmetric stretching coordinate,
computed with different CI methods and the cc-pvdz basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:h8_pes}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h8_pes_error}
\caption{Energy difference to the FCI results for linear \ce{H8}, as function of the symmetric stretching coordinate,
computed with different CI methods and the cc-pvdz basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:h8_pes_error}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h8_pes_stat}
\caption{Nonparallelity error for linear \ce{H8},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
\label{fig:h8_pes_stat}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h8_xe}
\caption{Equilibrium bond length of linear \ce{H8},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
\label{fig:h8_xe}
\includegraphics[width=\linewidth]{freq_opt}
\caption{Vibrational frequencies (or force constants) as function of the number of determinants, for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hCI (green),
with orbitals optimized at each CI level.
}
\label{fig:freq_opt}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{H2O}}
%\label{sec:H2O}
%\section{\ce{HF}, different basis sets}
%\label{sec:HF_basis}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h2o_pes}
\caption{Potential energy curves for \ce{H2O}, as function of the symmetric O$-$H distance,
computed with different CI methods and the cc-pvdz basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:h2o_pes}
\includegraphics[width=\linewidth]{plot_pes_HF}
\caption{Potential energy curves (top) and energy differences with respect to FCI (bottom), for dissociation of \ce{HF},
according to the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hybrid hCI (green),
with Hartree-Fock orbitals,
and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.
}
\label{fig:plot_pes_HF}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h2o_pes_error}
\caption{Energy difference to the FCI results for \ce{H2O}, as function of the symmetric O$-$H distance,
computed with different CI methods and the cc-pvdz basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:h2o_pes_error}
\includegraphics[width=\linewidth]{freq_HF}
\caption{Nonparallelity error (left), vibrational frequencies (center), and equilibrium geometries (right) for \ce{HF},
as function of the number of determinants,
for the three classes of CI methods: seniority-based CI (blue), excitation-based CI (red), and our proposed hybrid hCI (green),
with Hartree-Fock orbitals,
and for the cc-pVDZ (left), cc-pVTZ (center), and cc-pVQZ (right) basis sets.}
\label{fig:freq_HF}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h2o_pes_stat}
\caption{Nonparallelity error for \ce{H2O},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
\label{fig:h2o_pes_stat}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{h2o_xe}
\caption{Equilibrium bond length of \ce{H2O},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
\label{fig:h2o_xe}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{N2}}
%\label{sec:N2}
%\section{\ce{HF}}
%\label{sec:HF}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure}[h!]
\includegraphics[width=\linewidth]{n2_pes}
\caption{Potential energy curves for \ce{N2},
computed with different CI methods and the cc-pvdz basis set,
\includegraphics[width=\linewidth]{HF_pes}
\caption{Potential energy curves for \ce{HF},
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:n2_pes}
\label{fig:HF_pes}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{n2_pes_error}
\caption{Energy difference to the FCI results for \ce{N2},
computed with different CI methods and the cc-pvdz basis set,
\includegraphics[width=\linewidth]{HF_pes_error}
\caption{Energy difference to the FCI results for \ce{HF},
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:n2_pes_error}
\label{fig:HF_pes_error}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{n2_pes_stat}
\caption{Nonparallelity error for \ce{N2},
\includegraphics[width=\linewidth]{HF_npe}
\caption{Nonparallelity error for \ce{HF},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
\label{fig:n2_pes_stat}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:HF_npe}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{n2_xe}
\caption{Equilibrium bond length of \ce{N2},
\includegraphics[width=\linewidth]{HF_distance}
\caption{Nonparallelity error for \ce{HF},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
\label{fig:n2_xe}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:HF_distance}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{HF_freq}
\caption{Vibrational frequency of \ce{HF},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:HF_freq}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{HF_xe}
\caption{Equilibrium bond length of \ce{HF},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:HF_xe}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{F2}}
%\label{sec:F2}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure}[h!]
\includegraphics[width=\linewidth]{F2_pes}
\caption{Potential energy curves for \ce{F2},
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:F2_pes}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{F2_pes_error}
\caption{Energy difference to the FCI results for \ce{F2},
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:F2_pes_error}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{F2_npe}
\caption{Nonparallelity error for \ce{F2},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:F2_npe}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{F2_xe}
\caption{Equilibrium bond length of \ce{F2},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:F2_xe}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@ -247,7 +251,7 @@
\begin{figure}[h!]
\includegraphics[width=\linewidth]{ethylene_pes}
\caption{Potential energy curves for ethylene, as function of the C$=$C distance,
computed with different CI methods and the cc-pvdz basis set,
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:ethylene_pes}
\end{figure}
@ -255,137 +259,138 @@
\begin{figure}[h!]
\includegraphics[width=\linewidth]{ethylene_pes_error}
\caption{Energy difference to the FCI results for ethylene, as function of the C$=$C distance,
computed with different CI methods and the cc-pvdz basis set,
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:ethylene_pes_error}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{ethylene_pes_stat}
\includegraphics[width=\linewidth]{ethylene_npe}
\caption{Nonparallelity error for ethylene,
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
\label{fig:ethylene_pes_stat}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:ethylene_npe}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{ethylene_xe}
\caption{C$=$C equilibrium bond length of ethylene,
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:ethylene_xe}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{HF}}
%\label{sec:hf}
%\section{\ce{N2}}
%\label{sec:N2}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure}[h!]
\includegraphics[width=\linewidth]{hf_pes}
\caption{Potential energy curves for \ce{HF},
computed with different CI methods and the cc-pvdz basis set,
\includegraphics[width=\linewidth]{N2_pes}
\caption{Potential energy curves for \ce{N2},
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:hf_pes}
\label{fig:N2_pes}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{hf_pes_error}
\caption{Energy difference to the FCI results for \ce{HF},
computed with different CI methods and the cc-pvdz basis set,
\includegraphics[width=\linewidth]{N2_pes_error}
\caption{Energy difference to the FCI results for \ce{N2},
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:hf_pes_error}
\label{fig:N2_pes_error}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{hf_pes_stat}
\caption{Nonparallelity error for \ce{HF},
\includegraphics[width=\linewidth]{N2_npe}
\caption{Nonparallelity error for \ce{N2},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
\label{fig:hf_pes_stat}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:N2_npe}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{hf_xe}
\caption{Equilibrium bond length of \ce{HF},
\includegraphics[width=\linewidth]{N2_xe}
\caption{Equilibrium bond length of \ce{N2},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
\label{fig:hf_xe}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:N2_xe}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{F2}}
%\label{sec:f2}
%\section{\ce{H4}}
%\label{sec:H4}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure}[h!]
\includegraphics[width=\linewidth]{f2_pes}
\caption{Potential energy curves for \ce{F2},
computed with different CI methods and the cc-pvdz basis set,
\includegraphics[width=\linewidth]{H4_pes}
\caption{Potential energy curves for linear \ce{H4}, as function of the symmetric stretching coordinate,
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:f2_pes}
\label{fig:H4_pes}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{f2_pes_error}
\caption{Energy difference to the FCI results for \ce{F2},
computed with different CI methods and the cc-pvdz basis set,
\includegraphics[width=\linewidth]{H4_pes_error}
\caption{Energy difference to the FCI results for linear \ce{H4}, as function of the symmetric stretching coordinate,
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:f2_pes_error}
\label{fig:H4_pes_error}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{f2_pes_stat}
\caption{Nonparallelity error for \ce{F2},
\includegraphics[width=\linewidth]{H4_npe}
\caption{Nonparallelity error for linear \ce{H4},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvdz basis set.}
\label{fig:f2_pes_stat}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:H4_npe}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{f2_xe}
\caption{Equilibrium bond length of \ce{F2},
\includegraphics[width=\linewidth]{H4_xe}
\caption{Equilibrium bond length of linear \ce{H4},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
\label{fig:f2_xe}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:H4_xe}
\end{figure}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%\section{\ce{Be2}}
%\label{sec:be2}
%\section{\ce{H8}}
%\label{sec:H8}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure}[h!]
\includegraphics[width=\linewidth]{be2_pes}
\caption{Potential energy curves for \ce{Be2},
computed with different CI methods and the cc-pvtz basis set,
\includegraphics[width=\linewidth]{H8_pes}
\caption{Potential energy curves for linear \ce{H8}, as function of the symmetric stretching coordinate,
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:be2_pes}
\label{fig:H8_pes}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{be2_pes_error}
\caption{Energy difference to the FCI results for \ce{Be2},
computed with different CI methods and the cc-pvtz basis set,
\includegraphics[width=\linewidth]{H8_pes_error}
\caption{Energy difference to the FCI results for linear \ce{H8}, as function of the symmetric stretching coordinate,
computed with different CI methods and the cc-pVDZ basis set,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right).}
\label{fig:be2_pes_error}
\label{fig:H8_pes_error}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{be2_pes_stat}
\caption{Nonparallelity error for \ce{Be2},
\includegraphics[width=\linewidth]{H8_npe}
\caption{Nonparallelity error for linear \ce{H8},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
\label{fig:be2_pes_stat}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:H8_npe}
\end{figure}
\begin{figure}[h!]
\includegraphics[width=\linewidth]{be2_xe}
\caption{Equilibrium bond length of \ce{Be2},
\includegraphics[width=\linewidth]{H8_xe}
\caption{Equilibrium bond length of linear \ce{H8},
as function of the computational scaling of excitation-based CI (red) and CIo (green) methods,
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pvtz basis set.}
\label{fig:be2_xe}
with Hartree-Fock orbitals (left) and orbitals optimized for a given CI method (right), for the cc-pVDZ basis set.}
\label{fig:H8_xe}
\end{figure}
%End.

BIN
Manuscript/xe.pdf
View File

Binary file not shown.

4
N2_cc-pvdz/freq.gnu
View File

@ -30,8 +30,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

0
N2_cc-pvdz/pes_ooCIs2.dat → N2_cc-pvdz/pes_ooCIs2_1.dat
View File

5
N2_cc-pvdz/plot_closeness.sh
View File

@ -1,5 +0,0 @@
#!/bin/bash
gnuplot plot_closeness.gnu
epspdf plot_closeness.eps
okular plot_closeness.pdf

8
N2_cc-pvdz/plot_closeness.gnu → N2_cc-pvdz/plot_distance.gnu
View File

@ -4,7 +4,7 @@
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
set output 'plot_distance.eps'
###################################################################################
###################################################################################
@ -26,8 +26,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
@ -45,7 +45,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel 'Closeness error (Hartree)'
set ylabel 'Distance error (Hartree)'
plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \

5
N2_cc-pvdz/plot_distance.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_distance.gnu
epspdf plot_distance.eps
okular plot_distance.pdf

4
N2_cc-pvdz/plot_error.gnu
View File

@ -27,9 +27,9 @@ set format y "%.1f"
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.06
if (!exists("MP_yGAP")) MP_yGAP = 0.08

24
N2_cc-pvdz/plot_pes.gnu
View File

@ -29,7 +29,7 @@ ymax=-108.30
set format y "%.1f"
if (!exists("MP_LEFT")) MP_LEFT = 0.19
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
@ -77,13 +77,13 @@ set label 3 'CISDT' at 3.1,-108.588 rotate by r(a) center tc ls 3 #font 'Verdana
fit [2.4:2.6] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
set label 4 'CISDTQ' at 2.6,-108.856 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [3.6:3.8] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
set label 11 'CIo1' at 3.6,-108.326 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 11 'hCI1' at 3.6,-108.326 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.6:3.8] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 12 'CIo2' at 3.6,-108.630 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 12 'hCI2' at 3.6,-108.630 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.6:3.8] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
set label 13 'CIo3' at 3.6,-108.834 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 13 'hCI3' at 3.6,-108.834 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.0:4.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
set label 14 'CIo4' at 3.6,-108.921 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 14 'hCI4' at 3.6,-108.921 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 3.7,-108.980 rotate by r(a) center tc ls 2 #font 'Verdana,20'
@ -111,13 +111,15 @@ a=0; b=0
fit [1.7:1.8] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 1.70,-108.42 rotate by r(a) center tc ls 1 #font 'Verdana,20'
fit [2.9:3.1] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
set label 10 'oo-CIS' at 3.0,-108.481 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [2.9:3.1] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
set label 2 'ooCISD' at 3.0,-108.62 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
#set label 11 'ooCIo1' at 3.5,-108.325 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [3.6:3.8] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
#set label 12 'ooCIo2' at 3.5,-108.644 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 2 'oo-CISD' at 3.0,-108.622 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [3.3:3.5] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
set label 11 'oo-hCI1' at 3.3,-108.533 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.3:3.5] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
set label 12 'oo-hCI2' at 3.3,-108.655 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.3:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 3.7,-108.980 rotate by r(a) center tc ls 2 #font 'Verdana,20'
plot 'pes_rhf.dat' w l ls 1 notitle, \

4
N2_cc-pvdz/plot_stat.gnu
View File

@ -27,8 +27,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
N2_cc-pvdz/xe.gnu
View File

@ -27,8 +27,8 @@ set ytics 0.01
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
ethylene_cc-pvdz/freq.gnu
View File

@ -32,8 +32,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

8
ethylene_cc-pvdz/pes_ooCIo2.dat
View File

@ -41,10 +41,10 @@
6.8 -77.93727738
7.0 -77.92296206
7.2 -77.92029974
7.4 -77.91793612
7.6 -77.91607315
7.8 -77.91442248
8.0 -77.91301309
7.4 -78.00393787
7.6 -78.00459165
7.8 -78.00513896
8.0 -78.00559873
9.0 -78.00705014
10.0 -78.00782370
11.0 -78.00831755

5
ethylene_cc-pvdz/plot_closeness.sh
View File

@ -1,5 +0,0 @@
#!/bin/bash
gnuplot plot_closeness.gnu
epspdf plot_closeness.eps
okular plot_closeness.pdf

8
ethylene_cc-pvdz/plot_closeness.gnu → ethylene_cc-pvdz/plot_distance.gnu
View File

@ -4,7 +4,7 @@
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
set output 'plot_distance.eps'
###################################################################################
###################################################################################
@ -26,8 +26,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
@ -45,7 +45,7 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel 'Closeness error (Hartree)'
set ylabel 'Distance error (Hartree)'
plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \

5
ethylene_cc-pvdz/plot_distance.sh Executable file
View File

@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_distance.gnu
epspdf plot_distance.eps
okular plot_distance.pdf

4
ethylene_cc-pvdz/plot_error.gnu
View File

@ -28,9 +28,9 @@ set ytics 0.1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.06
if (!exists("MP_yGAP")) MP_yGAP = 0.08

20
ethylene_cc-pvdz/plot_pes.gnu
View File

@ -27,7 +27,7 @@ ymax=-77.7
set format y "%.1f"
if (!exists("MP_LEFT")) MP_LEFT = 0.19
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
@ -74,13 +74,13 @@ set label 3 'CISDT' at 9.0,-77.869 rotate by r(a) center tc ls 3 #font 'Verdana
fit [8.0:10.0] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
set label 4 'CISDTQ' at 9.0,-78.052 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [13.0:15.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
set label 11 'CIo1' at 14.0,-77.734 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 11 'hCI1' at 14.0,-77.734 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [13.0:15.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 12 'CIo2' at 14.0,-77.901 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 12 'hCI2' at 14.0,-77.901 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [13.0:15.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
set label 13 'CIo3' at 14.0,-77.995 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 13 'hCI3' at 14.0,-77.995 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [13.0:15.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
set label 14 'CIo4' at 14.0,-78.053 rotate by r(a) center tc ls 4 #font 'Verdana,20'
set label 14 'hCI4' at 14.0,-78.053 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [13.0:15.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 14.0,-78.091 rotate by r(a) center tc ls 2 #font 'Verdana,20'
@ -108,10 +108,12 @@ a=0; b=0
fit [3.0:3.6] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 3.6,-77.75 rotate by r(a) center tc ls 1 #font 'Verdana,20'
fit [6.5:8.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
set label 2 'ooCISD' at 7.0,-77.843 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [13.0:15.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
set label 11 'ooCIo1' at 14.0,-77.797 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [8.0:9.5] [*:*] f(x) 'pes_ooCIS.dat' u 1:($2) via a,b
set label 10 'oo-CIS' at 9.0,-77.763 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [8.0:9.5] [*:*] f(x) 'pes_ooCISD.dat' u 1:($2) via a,b
set label 2 'oo-CISD' at 9.0,-77.978 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [13.0:14.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
set label 11 'oo-hCI1' at 13.0,-77.797 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [13.0:15.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 14.0,-78.091 rotate by r(a) center tc ls 2 #font 'Verdana,20'

4
ethylene_cc-pvdz/plot_stat.gnu
View File

@ -27,8 +27,8 @@ set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

4
ethylene_cc-pvdz/xe.gnu
View File

@ -27,8 +27,8 @@ set ytics 0.01
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_LEFT")) MP_LEFT = 0.17
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08

15
plot_all/cp_to_manuscript.sh Executable file
View File

@ -0,0 +1,15 @@
#!/bin/bash
path='/home/fabris/ongoing_projects/seniority/Manuscript'
cp plot_pes.pdf $path/
cp plot_stat.pdf $path/
cp plot_stat_opt.pdf $path/
cp plot_distance.pdf $path/
cp plot_distance_opt.pdf $path/
cp freq.pdf $path/
cp freq_opt.pdf $path/
cp xe.pdf $path/
cp xe_opt.pdf $path/
cp plot_pes_HF.pdf $path/
cp freq_HF.pdf $path/

187
plot_all/freq_HF.gnu Normal file
View File

@ -0,0 +1,187 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 7.3,7.3 enhanced color \
font 'Helvetica,22' linewidth 2
set output 'freq_HF.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-2:1]
#set logscale y
#set format y "10^{%T}"
#set yrange[0:1]
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 10**3
set mxtics 1
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
#if (!exists("MP_LEFT")) MP_LEFT = 0.14
#if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
#if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
#if (!exists("MP_TOP")) MP_TOP = 0.97
#if (!exists("MP_xGAP")) MP_xGAP = 0.15
#if (!exists("MP_yGAP")) MP_yGAP = 0.07
if (!exists("MP_LEFT")) MP_LEFT = 0.10
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.11
if (!exists("MP_yGAP")) MP_yGAP = 0.07
set multiplot layout 3,3 columnsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
#set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
set label 11 'cc-pVDZ' at screen 0.20,0.94 tc ls 2 font 'Helvetica,26'
set label 12 'cc-pVTZ' at screen 0.20,0.62 tc ls 2 font 'Helvetica,26'
set label 13 'cc-pVQZ' at screen 0.20,0.31 tc ls 2 font 'Helvetica,26'
set label 21 'cc-pVDZ' at screen 0.53,0.94 tc ls 2 font 'Helvetica,26'
set label 22 'cc-pVTZ' at screen 0.53,0.62 tc ls 2 font 'Helvetica,26'
set label 23 'cc-pVQZ' at screen 0.53,0.31 tc ls 2 font 'Helvetica,26'
set label 31 'cc-pVDZ' at screen 0.86,0.94 tc ls 2 font 'Helvetica,26'
set label 32 'cc-pVTZ' at screen 0.86,0.62 tc ls 2 font 'Helvetica,26'
set label 33 'cc-pVQZ' at screen 0.86,0.31 tc ls 2 font 'Helvetica,26'
hartree = 4.3597447222071e-18 # joules
bohr = 1./18897161646.321 # m
amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
set xrange[1:1e9]
set xtics 10**2
set yrange[0:0.30]
set ytics 0.1
nel=8
nel=1
plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
'../HF_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
'../HF_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
unset ylabel
unset label
set xrange[1:1e9]
set xtics 10**2
set yrange[0:0.30]
set ytics 0.1
set ylabel 'Nonparallelity error (Hartree)'
nel=8
nel=1
plot '../HF_cc-pvtz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
'../HF_cc-pvtz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
'../HF_cc-pvtz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
unset ylabel
unset label
set xrange[1:1e9]
set xtics 10**2
set yrange[0:0.30]
set ytics 0.1
nel=8
nel=1
plot '../HF_cc-pvqz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \
'../HF_cc-pvqz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \
'../HF_cc-pvqz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle
unset ylabel
unset label
set format y "%.0f"
set xrange[1:1e9]
set xtics 10**2
set yrange[4000:4700]
set ytics 200
nel=8
nel=1
mass1=1.0078250321
mass2=18.9984032
mu=mass1*mass2/(mass1+mass2)*amu
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'../HF_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
'../HF_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
'../HF_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
unset ylabel
unset label
set xrange[1:1e9]
set xtics 10**2
set yrange[4000:4700]
set ytics 200
#set format y ""
set ylabel 'Vibrational frequency (cm^{-1})'
plot '../HF_cc-pvtz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'../HF_cc-pvtz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
'../HF_cc-pvtz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
'../HF_cc-pvtz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
unset ylabel
unset label
set xrange[1:1e9]
set xtics 10**2
set yrange[4000:4700]
set ytics 200
set xlabel 'Number of determinants'
plot '../HF_cc-pvqz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'../HF_cc-pvqz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
'../HF_cc-pvqz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
'../HF_cc-pvqz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
unset xlabel
unset ylabel
unset label
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
set yrange[0.89:0.93]
set format y "%.2f"
set ytics 0.01
plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../HF_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
'../HF_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'../HF_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
set ylabel "Equilibrium distance ({\305})"
plot '../HF_cc-pvtz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../HF_cc-pvtz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
'../HF_cc-pvtz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'../HF_cc-pvtz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle
unset ylabel
plot '../HF_cc-pvqz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'../HF_cc-pvqz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
'../HF_cc-pvqz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'../HF_cc-pvqz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle

5
plot_all/freq_HF.sh Executable file
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#!/bin/bash
gnuplot freq_HF.gnu
epspdf freq_HF.eps
okular freq_HF.pdf

120
plot_all/plot_distance_opt.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,7.3 enhanced color \
font 'Helvetica,22' linewidth 2
set output 'plot_distance_opt.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-2:1]
#set logscale y
#set format y "10^{%T}"
#set yrange[0:1]
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 10**3
set mxtics 1
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.09
if (!exists("MP_yGAP")) MP_yGAP = 0.07
set multiplot layout 3,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 2 dt 1 lw 1.5 linecolor rgb "black"
set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5
set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5
set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5
set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5
set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5
set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5
set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20'
#set label 2 'Distance error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26'
set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26'
set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26'
set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26'
set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26'
set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26'
set format y "%.1f"
set xrange[1:1e7]
set xtics 10**2
set yrange[0:0.70]
set ytics 0.1
nel=8
nel=1
plot '../HF_cc-pvdz/stat_ooCI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
'../HF_cc-pvdz/stat_ooCIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
'../HF_cc-pvdz/stat_ooCIo.dat' u ($3):($5/nel) w lp ls 4 notitle
unset ylabel
unset label
set xrange[1:1e10]
set yrange[0:1.20]
set ytics 0.2
nel=14
nel=1
plot '../F2_cc-pvdz/stat_ooCI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
'../F2_cc-pvdz/stat_ooCIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
'../F2_cc-pvdz/stat_ooCIo.dat' u ($3):($5/nel) w lp ls 4 notitle
set xrange[1:1e11]
#set xtics 10**3
set yrange[0:1.20]
set ytics 0.2
set ylabel 'Distance error (Hartree)'
nel=12
nel=1
plot '../ethylene_cc-pvdz/stat_ooCI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
'../ethylene_cc-pvdz/stat_ooCIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
'../ethylene_cc-pvdz/stat_ooCIo.dat' u ($3):($5/nel) w lp ls 4 notitle
unset ylabel
set xrange[1:1e9]
set yrange[0:1.40]
set ytics 0.2
nel=10
nel=1
plot '../N2_cc-pvdz/stat_ooCI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
'../N2_cc-pvdz/stat_ooCIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
'../N2_cc-pvdz/stat_ooCIo.dat' u ($3):($5/nel) w lp ls 4 notitle
set xrange[1:1e5]
#set xtics 10**2
set yrange[0:0.60]
set ytics 0.1
nel=4
nel=1
plot '../H4_cc-pvdz/stat_ooCI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
'../H4_cc-pvdz/stat_ooCIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
'../H4_cc-pvdz/stat_ooCIo.dat' u ($3):($5/nel) w lp ls 4 notitle
set xrange[1:1e9]
#set xtics 10**3
set yrange[0:1.20]
set ytics 0.2
nel=8
nel=1
plot '../H8_cc-pvdz/stat_ooCI.dat' u ($3):($5/nel) w lp ls 3 notitle, \
'../H8_cc-pvdz/stat_ooCIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \
'../H8_cc-pvdz/stat_ooCIo.dat' u ($3):($5/nel) w lp ls 4 notitle

5
plot_all/plot_distance_opt.sh Executable file
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#!/bin/bash
gnuplot plot_distance_opt.gnu
epspdf plot_distance_opt.eps
okular plot_distance_opt.pdf

128
plot_all/plot_pes_HF.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 7.3,7.3 enhanced color \
font 'Helvetica,22' linewidth 2
set output 'plot_pes_HF.eps'
set encoding iso_8859_1
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.12
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.08
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.03
if (!exists("MP_yGAP")) MP_yGAP = 0.06
set multiplot layout 2,3 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 2 linecolor rgb "gray60"
set style line 2 dt 1 lw 2 linecolor rgb "black"
set style line 3 dt 1 lw 2 linecolor rgb "light-red"
set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
set style line 6 dt 1 lw 2 linecolor rgb "orange"
set style line 7 dt 2 lw 2 linecolor rgb "orange"
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue"
#set label 1 'Distance (a_{0})' at screen 0.46,0.03 tc ls 2 #font 'Verdana,20'
#set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
set format y "%.1f"
set xrange[0.5:6.0]
set yrange[-100.40:-99.80]
set ytics 0.1
set ylabel 'Energy (Hartree)'
plot '../HF_cc-pvdz/pes_rhf.dat' w l ls 1 notitle, \
'../HF_cc-pvdz/pes_CISD.dat' w l ls 3 notitle, \
'../HF_cc-pvdz/pes_CISDT.dat' w l ls 3 notitle, \
'../HF_cc-pvdz/pes_s0.dat' w l ls 8 notitle, \
'../HF_cc-pvdz/pes_s2.dat' w l ls 8 notitle, \
'../HF_cc-pvdz/pes_s4.dat' w l ls 8 notitle, \
'../HF_cc-pvdz/pes_CIo1.dat' w l ls 4 notitle, \
'../HF_cc-pvdz/pes_CIo1.5.dat' w l ls 5 notitle, \
'../HF_cc-pvdz/pes_CIo2.dat' w l ls 4 notitle, \
'../HF_cc-pvdz/pes_CIo2.5.dat' w l ls 5 notitle, \
'../HF_cc-pvdz/pes_CIo3.dat' w l ls 4 notitle, \
'../HF_cc-pvdz/pes_fci.dat' w l ls 2 notitle
unset ylabel
set format y ""
plot '../HF_cc-pvtz/pes_rhf.dat' w l ls 1 notitle, \
'../HF_cc-pvtz/pes_CISD.dat' w l ls 3 notitle, \
'../HF_cc-pvtz/pes_CISDT.dat' w l ls 3 notitle, \
'../HF_cc-pvtz/pes_s0.dat' w l ls 8 notitle, \
'../HF_cc-pvtz/pes_s2.dat' w l ls 8 notitle, \
'../HF_cc-pvtz/pes_s4.dat' w l ls 8 notitle, \
'../HF_cc-pvtz/pes_CIo1.dat' w l ls 4 notitle, \
'../HF_cc-pvtz/pes_CIo1.5.dat' w l ls 5 notitle, \
'../HF_cc-pvtz/pes_CIo2.dat' w l ls 4 notitle, \
'../HF_cc-pvtz/pes_CIo2.5.dat' w l ls 5 notitle, \
'../HF_cc-pvtz/pes_CIo3.dat' w l ls 4 notitle, \
'../HF_cc-pvtz/pes_fci.dat' w l ls 2 notitle
plot '../HF_cc-pvqz/pes_rhf.dat' w l ls 1 notitle, \
'../HF_cc-pvqz/pes_CISD.dat' w l ls 3 notitle, \
'../HF_cc-pvqz/pes_CISDT.dat' w l ls 3 notitle, \
'../HF_cc-pvqz/pes_s0.dat' w l ls 8 notitle, \
'../HF_cc-pvqz/pes_s2.dat' w l ls 8 notitle, \
'../HF_cc-pvqz/pes_s4.dat' w l ls 8 notitle, \
'../HF_cc-pvqz/pes_CIo1.dat' w l ls 4 notitle, \
'../HF_cc-pvqz/pes_CIo1.5.dat' w l ls 5 notitle, \
'../HF_cc-pvqz/pes_CIo2.dat' w l ls 4 notitle, \
'../HF_cc-pvqz/pes_CIo2.5.dat' w l ls 5 notitle, \
'../HF_cc-pvqz/pes_CIo3.dat' w l ls 4 notitle, \
'../HF_cc-pvqz/pes_fci.dat' w l ls 2 notitle
set xrange[0.5:6.0]
set yrange[0.0:0.35]
set format y "%.2f"
set ylabel 'Energy error (Hartree)'
plot '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
unset ylabel
set format y ""
set xlabel "Distance ({\305})"
plot '< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvtz/pes_fci.dat ../HF_cc-pvtz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
unset xlabel
plot '< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste ../HF_cc-pvqz/pes_fci.dat ../HF_cc-pvqz/pes_fci.dat' using 1:($4-$2) w l ls 2 notitle

5
plot_all/plot_pes_HF.sh Executable file
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@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_pes_HF.gnu
epspdf plot_pes_HF.eps
okular plot_pes_HF.pdf

74
plot_all/plot_pes_frac.gnu Normal file
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@ -0,0 +1,74 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,7.3 enhanced color \
font 'Helvetica,22' linewidth 2
set output 'plot_pes_frac.eps'
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.08
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.11
if (!exists("MP_yGAP")) MP_yGAP = 0.06
set multiplot layout 3,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 2 linecolor rgb "gray60"
set style line 2 dt 1 lw 2 linecolor rgb "black"
set style line 3 dt 1 lw 2 linecolor rgb "light-red"
set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
set style line 6 dt 1 lw 2 linecolor rgb "orange"
set style line 7 dt 2 lw 2 linecolor rgb "orange"
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue"
set label 1 'Distance (a_{0})' at screen 0.46,0.03 tc ls 2 #font 'Verdana,20'
#set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20'
set label 11 'HF' at screen 0.34,0.75 tc ls 2 font 'Helvetica,26'
set label 12 'F_2' at screen 0.79,0.75 tc ls 2 font 'Helvetica,26'
set label 13 'ethylene' at screen 0.34,0.43 tc ls 2 font 'Helvetica,26'
set label 14 'N_2' at screen 0.79,0.43 tc ls 2 font 'Helvetica,26'
set label 15 'H_4' at screen 0.34,0.13 tc ls 2 font 'Helvetica,26'
set label 16 'H_8' at screen 0.79,0.13 tc ls 2 font 'Helvetica,26'
set format y "%.1f"
set xrange[0.5:6.0]
set yrange[0:1.0]
set ytics 0.2
plot '< paste ../HF_cc-pvdz/pes_fci.dat ../HF_cc-pvdz/pes_rhf.dat ../HF_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
unset ylabel
unset label
set xrange[0.95:8.0]
set yrange[0:1.0]
set ytics 0.2
plot '< paste ../F2_cc-pvdz/pes_fci.dat ../F2_cc-pvdz/pes_rhf.dat ../F2_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
set xrange[1.5:16.0]
set yrange[0:1.0]
set ytics 0.2
set ylabel 'Energy (Hartree)'
plot '< paste ../ethylene_cc-pvdz/pes_fci.dat ../ethylene_cc-pvdz/pes_rhf.dat ../ethylene_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
unset ylabel
set xrange[0.7:4.0]
set yrange[0:1.0]
set ytics 0.2
plot '< paste ../N2_cc-pvdz/pes_fci.dat ../N2_cc-pvdz/pes_rhf.dat ../N2_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
set xrange[1.0:10.0]
set yrange[0:1.0]
set ytics 0.2
plot '< paste ../H4_cc-pvdz/pes_fci.dat ../H4_cc-pvdz/pes_rhf.dat ../H4_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
set xrange[1.0:10.0]
set yrange[0:1.0]
plot '< paste ../H8_cc-pvdz/pes_fci.dat ../H8_cc-pvdz/pes_rhf.dat ../H8_cc-pvdz/pes_ooCIS.dat' using 1:(($4-$6)/($4-$2)) w l ls 1 notitle
pause -1

4
plot_all/xe.gnu
View File

@ -27,11 +27,11 @@ set mxtics 1
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.09
if (!exists("MP_xGAP")) MP_xGAP = 0.10
if (!exists("MP_yGAP")) MP_yGAP = 0.07
set multiplot layout 3,2 rowsfirst \

4
plot_all/xe_opt.gnu
View File

@ -27,11 +27,11 @@ set mxtics 1
#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.09
if (!exists("MP_xGAP")) MP_xGAP = 0.10
if (!exists("MP_yGAP")) MP_yGAP = 0.07
set multiplot layout 3,2 rowsfirst \