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kossoski 2022-02-28 19:58:30 +01:00
parent 5792883a6a
commit 87c11fe165
35 changed files with 1791 additions and 74 deletions
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2
H8_cc-pvdz/pes_ooCIo2.5_1.dat
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@ -1,3 +1,5 @@
1.0 -3.44375043 1.0 -3.44375043
1.1 -3.80584264 1.1 -3.80584264
1.2 -4.05493740 1.2 -4.05493740
1.3 -4.22603911
1.4 -4.34053398

380
HF_cc-pvqz/fit_eq.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 5.3,3.0 enhanced color \
#set terminal postscript eps size 5.3,5.3 enhanced color \
# font 'Helvetica,24' linewidth 2
#set output 'fit_eq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
xmin=0.80
xmax=1.10
set xrange[0.5:6.0]
# VIEW 1:
set yrange[-100.35:-99.80]
###################################################################################
###################################################################################
set format y "%.1f"
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 9 dt 1 lw 2 linecolor rgb "violet"
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 5 dt 2 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 15 dt 2 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 "Distance ({\305})"
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
# function for fitting
f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
filename='pes_fci.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D0=last_y-C0
fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
}
f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
filename='pes_rhf.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D1=last_y-C1
fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
}
f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
filename='pes_CISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D2=last_y-C2
fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
}
f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
filename='pes_CISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D3=last_y-C3
fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
}
f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
filename='pes_CISDTQ.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D4=last_y-C4
fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
}
f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
filename='pes_s0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D5=last_y-C5
fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
}
f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
filename='pes_s2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D6=last_y-C6
fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
}
f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
filename='pes_s4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D7=last_y-C7
fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
}
f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
filename='pes_CIo1.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D8=last_y-C8
fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
}
f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
filename='pes_CIo1.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D9=last_y-C9
fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
}
f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
filename='pes_CIo2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D10=last_y-C10
fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
}
f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
filename='pes_CIo2.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D11=last_y-C11
fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
}
f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
filename='pes_CIo3.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D12=last_y-C12
fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
}
f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
filename='pes_CIo3.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D13=last_y-C13
fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
}
f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
filename='pes_CIo4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D14=last_y-C14
fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
}
f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
filename='pes_ooCIS.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D15=last_y-C15
fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
}
f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D16=last_y-C16
fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
}
f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D17=last_y-C17
fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
}
f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D18=last_y-C18
fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
}
f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D19=last_y-C19
fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19
}
f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20
filename='pes_ooCIo1.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D20=last_y-C20
fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20
}
f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21
filename='pes_ooCIo1.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D21=last_y-C21
fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21
}
f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22
filename='pes_ooCIo2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D22=last_y-C22
fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22
}
f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23
filename='pes_ooCIo2.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D23=last_y-C23
fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23
}
f24(x) = D24*(1-exp(-a24*(x-xe24)))**2+C24
filename='pes_ooCIo3.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a24=1.0; xe24=STATS_pos_min_y; C24=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D24=last_y-C24
fit [xmin:xmax] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24
}
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'pes_rhf.dat' w lp ls 1 notitle, \
'pes_CISD.dat' w lp ls 3 notitle, \
'pes_CISDT.dat' w lp ls 3 notitle, \
'pes_CISDTQ.dat' w lp ls 3 notitle, \
'pes_s0.dat' w lp ls 8 notitle, \
'pes_s2.dat' w lp ls 8 notitle, \
'pes_s4.dat' w lp ls 8 notitle, \
'pes_CIo1.dat' w lp ls 4 notitle, \
'pes_CIo1.5.dat' w lp ls 5 notitle, \
'pes_CIo2.dat' w lp ls 4 notitle, \
'pes_CIo2.5.dat' w lp ls 5 notitle, \
'pes_CIo3.dat' w lp ls 4 notitle, \
'pes_CIo3.5.dat' w lp ls 5 notitle, \
'pes_CIo4.dat' w lp ls 4 notitle, \
'pes_ooCIS.dat' w lp ls 13 notitle, \
'pes_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 notitle, \
'pes_ooCIs0.dat' w lp ls 18 notitle, \
'pes_ooCIs2.dat' w lp ls 18 notitle, \
'pes_ooCIo1.dat' w lp ls 14 notitle, \
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
'pes_ooCIo2.dat' w lp ls 14 notitle, \
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
'pes_ooCIo3.dat' w lp ls 14 notitle, \
'pes_fci.dat' w lp ls 2 notitle, \
[xmin:xmax] f0(x) w l ls 9 notitle, \
[xmin:xmax] f1(x) w l ls 9 notitle, \
[xmin:xmax] f2(x) w l ls 9 notitle, \
[xmin:xmax] f3(x) w l ls 9 notitle, \
[xmin:xmax] f4(x) w l ls 9 notitle, \
[xmin:xmax] f5(x) w l ls 9 notitle, \
[xmin:xmax] f6(x) w l ls 9 notitle, \
[xmin:xmax] f7(x) w l ls 9 notitle, \
[xmin:xmax] f8(x) w l ls 9 notitle, \
[xmin:xmax] f9(x) w l ls 9 notitle, \
[xmin:xmax] f10(x) w l ls 9 notitle, \
[xmin:xmax] f11(x) w l ls 9 notitle, \
[xmin:xmax] f12(x) w l ls 9 notitle, \
[xmin:xmax] f13(x) w l ls 9 notitle, \
[xmin:xmax] f14(x) w l ls 9 notitle, \
[xmin:xmax] f15(x) w l ls 9 notitle, \
[xmin:xmax] f16(x) w l ls 9 notitle, \
[xmin:xmax] f17(x) w l ls 9 notitle, \
[xmin:xmax] f18(x) w l ls 9 notitle, \
[xmin:xmax] f19(x) w l ls 9 notitle, \
[xmin:xmax] f20(x) w l ls 9 notitle, \
[xmin:xmax] f21(x) w l ls 9 notitle, \
[xmin:xmax] f22(x) w l ls 9 notitle, \
[xmin:xmax] f23(x) w l ls 9 notitle, \
[xmin:xmax] f24(x) w l ls 9 notitle
###################################################################################
###################################################################################
pause -1

295
HF_cc-pvqz/fit_eq.sh Executable file
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@ -0,0 +1,295 @@
#!/bin/bash
#######################################################################
if [ -f "fit.log" ]; then
rm "fit.log"
fi
gnuplot fit_eq.gnu
#######################################################################
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a0 /FCI /g' |
sed 's/a1 /RHF /g' |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIs0 /g' |
sed 's/a6 /hfCIs2 /g' |
sed 's/a7 /hfCIs4 /g' |
sed 's/a8 /hfCIo1 /g' |
sed 's/a9 /hfCIo1.5 /g' |
sed 's/a10/hfCIo2 /g' |
sed 's/a11/hfCIo2.5 /g' |
sed 's/a12/hfCIo3 /g' |
sed 's/a13/hfCIo3.5 /g' |
sed 's/a14/hfCIo4 /g' |
sed 's/a15/ooCIS /g' |
sed 's/a16/ooCISD /g' |
sed 's/a17/ooCISDT /g' |
sed 's/a18/ooCIs0 /g' |
sed 's/a19/ooCIs2 /g' |
sed 's/a20/ooCIo1 /g' |
sed 's/a21/ooCIo1.5 /g' |
sed 's/a22/ooCIo2 /g' |
sed 's/a23/ooCIo2.5 /g' |
sed 's/a24/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
sed 's/D1 /RHF /g' |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIs0 /g' |
sed 's/D6 /hfCIs2 /g' |
sed 's/D7 /hfCIs4 /g' |
sed 's/D8 /hfCIo1 /g' |
sed 's/D9 /hfCIo1.5 /g' |
sed 's/D10/hfCIo2 /g' |
sed 's/D11/hfCIo2.5 /g' |
sed 's/D12/hfCIo3 /g' |
sed 's/D13/hfCIo3.5 /g' |
sed 's/D14/hfCIo4 /g' |
sed 's/D15/ooCIS /g' |
sed 's/D16/ooCISD /g' |
sed 's/D17/ooCISDT /g' |
sed 's/D18/ooCIs0 /g' |
sed 's/D19/ooCIs2 /g' |
sed 's/D20/ooCIo1 /g' |
sed 's/D21/ooCIo1.5 /g' |
sed 's/D22/ooCIo2 /g' |
sed 's/D23/ooCIo2.5 /g' |
sed 's/D24/ooCIo3 /g' > D.dat
paste a.dat D.dat > aD.dat
grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat
grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat
grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat
grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat
grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat
grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat
grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat
grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat
grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat
grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat
grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat
grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat
grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat
grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat
grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat
grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat
grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat
grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat
grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCIS /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISD /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCISDT /g' >> a.dat
grep 'a18 ' a0.dat | sed 's/a18/ooCIs0 /g' >> a.dat
grep 'a19 ' a0.dat | sed 's/a19/ooCIs2 /g' >> a.dat
grep 'a20 ' a0.dat | sed 's/a20/ooCIo1 /g' >> a.dat
grep 'a21 ' a0.dat | sed 's/a21/ooCIo1.5 /g' >> a.dat
grep 'a22 ' a0.dat | sed 's/a22/ooCIo2 /g' >> a.dat
grep 'a23 ' a0.dat | sed 's/a23/ooCIo2.5 /g' >> a.dat
grep 'a24 ' a0.dat | sed 's/a24/ooCIo3 /g' >> a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat
grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat
grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat
grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat
grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat
grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat
grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat
grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat
grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat
grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat
grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat
grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat
grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat
grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat
grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat
grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat
grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCIS /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISD /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCISDT /g' >> D.dat
grep 'D18 ' D0.dat | sed 's/D18/ooCIs0 /g' >> D.dat
grep 'D19 ' D0.dat | sed 's/D19/ooCIs2 /g' >> D.dat
grep 'D20 ' D0.dat | sed 's/D20/ooCIo1 /g' >> D.dat
grep 'D21 ' D0.dat | sed 's/D21/ooCIo1.5 /g' >> D.dat
grep 'D22 ' D0.dat | sed 's/D22/ooCIo2 /g' >> D.dat
grep 'D23 ' D0.dat | sed 's/D23/ooCIo2.5 /g' >> D.dat
grep 'D24 ' D0.dat | sed 's/D24/ooCIo3 /g' >> D.dat
if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi
if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a18 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a19 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a21 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a23 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a24 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
paste det.dat a.dat D.dat > det_aD.dat
grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat
grep 'FCI' det_aD.dat | sed 's/FCI/1.0E9 /g' >> det_aD_FCI.dat
grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat
grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat
grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat
grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat
grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat
grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat
grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat
grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat
grep 'ooCISDT ' det_aD.dat | sed 's/ooCISDT /3 /g' >> det_aD_ooCI.dat
grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat
grep 'hfCIs2 ' det_aD.dat | sed 's/hfCIs2/2 /g' >> det_aD_CIs.dat
grep 'hfCIs4 ' det_aD.dat | sed 's/hfCIs4/4 /g' >> det_aD_CIs.dat
grep 'ooCIs0 ' det_aD.dat | sed 's/ooCIs0/0 /g' > det_aD_ooCIs.dat
grep 'ooCIs2 ' det_aD.dat | sed 's/ooCIs2/2 /g' >> det_aD_ooCIs.dat
grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CIo.dat
grep 'hfCIo1 ' det_aD.dat | sed 's/hfCIo1/1 /g' >> det_aD_CIo.dat
grep 'hfCIo1.5' det_aD.dat | sed 's/hfCIo1.5/1.5 /g' >> det_aD_CIo.dat
grep 'hfCIo2 ' det_aD.dat | sed 's/hfCIo2/2 /g' >> det_aD_CIo.dat
grep 'hfCIo2.5' det_aD.dat | sed 's/hfCIo2.5/2.5 /g' >> det_aD_CIo.dat
grep 'hfCIo3 ' det_aD.dat | sed 's/hfCIo3/3 /g' >> det_aD_CIo.dat
grep 'hfCIo3.5' det_aD.dat | sed 's/hfCIo3.5/3.5 /g' >> det_aD_CIo.dat
grep 'hfCIo4 ' det_aD.dat | sed 's/hfCIo4/4 /g' >> det_aD_CIo.dat
grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCIo.dat
grep 'ooCIo1 ' det_aD.dat | sed 's/ooCIo1/1 /g' >> det_aD_ooCIo.dat
grep 'ooCIo1.5' det_aD.dat | sed 's/ooCIo1.5/1.5 /g' >> det_aD_ooCIo.dat
grep 'ooCIo2 ' det_aD.dat | sed 's/ooCIo2/2 /g' >> det_aD_ooCIo.dat
grep 'ooCIo2.5' det_aD.dat | sed 's/ooCIo2.5/2.5 /g' >> det_aD_ooCIo.dat
grep 'ooCIo3 ' det_aD.dat | sed 's/ooCIo3/3 /g' >> det_aD_ooCIo.dat
#######################################################################
#######################################################################
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe0 /FCI /g' |
sed 's/xe1 /RHF /g' |
sed 's/xe2 /hfCISD /g' |
sed 's/xe3 /hfCISDT /g' |
sed 's/xe4 /hfCISDTQ /g' |
sed 's/xe5 /hfCIs0 /g' |
sed 's/xe6 /hfCIs2 /g' |
sed 's/xe7 /hfCIs4 /g' |
sed 's/xe8 /hfCIo1 /g' |
sed 's/xe9 /hfCIo1.5 /g' |
sed 's/xe10/hfCIo2 /g' |
sed 's/xe11/hfCIo2.5 /g' |
sed 's/xe12/hfCIo3 /g' |
sed 's/xe13/hfCIo3.5 /g' |
sed 's/xe14/hfCIo4 /g' |
sed 's/xe15/ooCIS /g' |
sed 's/xe16/ooCISD /g' |
sed 's/xe17/ooCISDT /g' |
sed 's/xe18/ooCIs0 /g' |
sed 's/xe19/ooCIs2 /g' |
sed 's/xe20/ooCIo1 /g' |
sed 's/xe21/ooCIo1.5 /g' |
sed 's/xe22/ooCIo2 /g' |
sed 's/xe23/ooCIo2.5 /g' |
sed 's/xe24/ooCIo3 /g' > xe.dat
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat
grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat
grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat
grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat
grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat
grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat
grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat
grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat
grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat
grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat
grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat
grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat
grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat
grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat
grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat
grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat
grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCIS /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISD /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCISDT /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs0 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIs2 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo1.5 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo2.5 /g' >> xe.dat
grep 'xe24 ' xe0.dat | sed 's/xe24/ooCIo3 /g' >> xe.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E9 /g' >> det_xe_FCI.dat
grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat
grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat
grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat
grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat
grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat
grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat
grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat
grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat
grep 'ooCISDT ' det_xe.dat | sed 's/ooCISDT /3 /g' >> det_xe_ooCI.dat
grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat
grep 'hfCIs2 ' det_xe.dat | sed 's/hfCIs2/2 /g' >> det_xe_CIs.dat
grep 'hfCIs4 ' det_xe.dat | sed 's/hfCIs4/4 /g' >> det_xe_CIs.dat
grep 'ooCIs0 ' det_xe.dat | sed 's/ooCIs0/0 /g' > det_xe_ooCIs.dat
grep 'ooCIs2 ' det_xe.dat | sed 's/ooCIs2/2 /g' >> det_xe_ooCIs.dat
grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CIo.dat
grep 'hfCIo1 ' det_xe.dat | sed 's/hfCIo1/1 /g' >> det_xe_CIo.dat
grep 'hfCIo1.5' det_xe.dat | sed 's/hfCIo1.5/1.5 /g' >> det_xe_CIo.dat
grep 'hfCIo2 ' det_xe.dat | sed 's/hfCIo2/2 /g' >> det_xe_CIo.dat
grep 'hfCIo2.5' det_xe.dat | sed 's/hfCIo2.5/2.5 /g' >> det_xe_CIo.dat
grep 'hfCIo3 ' det_xe.dat | sed 's/hfCIo3/3 /g' >> det_xe_CIo.dat
grep 'hfCIo3.5' det_xe.dat | sed 's/hfCIo3.5/3.5 /g' >> det_xe_CIo.dat
grep 'hfCIo4 ' det_xe.dat | sed 's/hfCIo4/4 /g' >> det_xe_CIo.dat
grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCIo.dat
grep 'ooCIo1 ' det_xe.dat | sed 's/ooCIo1/1 /g' >> det_xe_ooCIo.dat
grep 'ooCIo1.5' det_xe.dat | sed 's/ooCIo1.5/1.5 /g' >> det_xe_ooCIo.dat
grep 'ooCIo2 ' det_xe.dat | sed 's/ooCIo2/2 /g' >> det_xe_ooCIo.dat
grep 'ooCIo2.5' det_xe.dat | sed 's/ooCIo2.5/2.5 /g' >> det_xe_ooCIo.dat
grep 'ooCIo3 ' det_xe.dat | sed 's/ooCIo3/3 /g' >> det_xe_ooCIo.dat
#######################################################################
#epspdf fit_eq.eps
#okular fit_eq.pdf

91
HF_cc-pvqz/freq.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 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set xrange[-0.1:4.1]
#set xtics 1
# VIEW 1:
set yrange[4000:4700]
set ytics 100
mass1=1.0078250321
mass2=18.9984032
#set format y "%.2f"
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
set xtics 10**2
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_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 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" 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 "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
hartree = 4.3597447222071e-18 # joules
bohr = 1./18897161646.321 # m
amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
'det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
'det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 13 notitle, \
'det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 18 notitle, \
'det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

5
HF_cc-pvqz/freq.sh Executable file
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#!/bin/bash
gnuplot freq.gnu
epspdf freq.eps
okular freq.pdf

34
HF_cc-pvqz/pes_CISD.dat Normal file
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0.5 -99.66906936
0.55 -99.91554953
0.6 -100.08115899
0.65 -100.19152192
0.7 -100.26373248
0.75 -100.30938169
0.8 -100.33644077
0.85 -100.35045375
0.9 -100.35531614
0.95 -100.35378414
1.0 -100.34782384
1.05 -100.33884664
1.1 -100.32787061
1.2 -100.30266423
1.3 -100.27596936
1.4 -100.24973411
1.5 -100.22494084
1.6 -100.20205092
1.7 -100.18123830
1.8 -100.16251989
1.9 -100.14582368
2.0 -100.13103023
2.1 -100.11799954
2.2 -100.10657986
2.3 -100.09661704
2.4 -100.08795802
2.5 -100.08045761
3.0 -100.05595177
3.5 -100.04461973
4.0 -100.03940622
4.5 -100.03695811
5.0 -100.03575590
5.5 -100.03511976
6.0 -100.03475228

20
HF_cc-pvqz/pes_CISDT.dat Normal file
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@ -0,0 +1,20 @@
0.5 -99.67457121
0.55 -99.92120326
0.6 -100.08697692
0.65 -100.19751452
0.7 -100.26990949
0.75 -100.31575278
0.8 -100.34301413
0.85 -100.35723771
0.9 -100.36231777
0.95 -100.36100978
1.0 -100.35528036
1.05 -100.34654055
1.1 -100.33580916
1.2 -100.31111723
1.3 -100.28498196
1.4 -100.25937312
1.5 -100.23530174
1.6 -100.21326310
1.7 -100.19346900
1.8 -100.17596926

34
HF_cc-pvqz/pes_CIo1.5.dat Normal file
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@ -0,0 +1,34 @@
0.5 -99.49023595
0.55 -99.73527584
0.6 -99.89918030
0.65 -100.00801951
0.7 -100.07899601
0.75 -100.12353506
0.8 -100.14936067
0.85 -100.16311586
0.9 -100.16775075
0.95 -100.16632919
1.0 -100.16064368
1.05 -100.15198755
1.1 -100.14146809
1.2 -100.11753864
1.3 -100.09267092
1.4 -100.06871828
1.5 -100.04686116
1.6 -100.02751670
1.7 -100.01091670
1.8 -99.99686470
1.9 -99.98508514
2.0 -99.97534083
2.1 -99.96738619
2.2 -99.96096267
2.3 -99.95581815
2.4 -99.95171736
2.5 -99.94846044
3.0 -99.93978761
3.5 -99.93662540
4.0 -99.93565844
4.5 -99.93544929
5.0 -99.93550720
5.5 -99.93566171
6.0 -99.93583700

34
HF_cc-pvqz/pes_CIo1.dat Normal file
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@ -0,0 +1,34 @@
0.5 -99.43047342
0.55 -99.67639703
0.6 -99.84035152
0.65 -99.94998380
0.7 -100.02266860
0.75 -100.06653449
0.8 -100.09150069
0.85 -100.10404387
0.9 -100.10763800
0.95 -100.10481593
1.0 -100.09757955
1.05 -100.08753790
1.1 -100.07565245
1.2 -100.04962237
1.3 -100.02375614
1.4 -100.00005550
1.5 -99.97947787
1.6 -99.96163591
1.7 -99.94671572
1.8 -99.93466054
1.9 -99.92525282
2.0 -99.91812441
2.1 -99.91286141
2.2 -99.90908218
2.3 -99.90646153
2.4 -99.90469720
2.5 -99.90356063
3.0 -99.90239529
3.5 -99.90315634
4.0 -99.90347882
4.5 -99.90354670
5.0 -99.90363861
5.5 -99.90381611
6.0 -99.90404151

34
HF_cc-pvqz/pes_CIo2.dat Normal file
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@ -0,0 +1,34 @@
0.5 -99.66995898
0.55 -99.91648148
0.6 -100.08211391
0.65 -100.19253111
0.7 -100.26485385
0.75 -100.31052389
0.8 -100.33757622
0.85 -100.35163336
0.9 -100.35653392
0.95 -100.35504363
1.0 -100.34912633
1.05 -100.34019938
1.1 -100.32928003
1.2 -100.30424490
1.3 -100.27782075
1.4 -100.25194589
1.5 -100.22759654
1.6 -100.20519041
1.7 -100.18491119
1.8 -100.16678033
1.9 -100.15072434
2.0 -100.13661661
2.1 -100.12430846
2.2 -100.11364039
2.3 -100.10444983
2.4 -100.09657496
2.5 -100.08985214
3.0 -100.06874168
3.5 -100.05952769
4.0 -100.05555314
4.5 -100.05375330
5.0 -100.05286914
5.5 -100.05238692
6.0 -100.05209482

34
HF_cc-pvqz/pes_fci.dat Normal file
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@ -0,0 +1,34 @@
0.5 -99.68244266
0.55 -99.92934768
0.6 -100.09542472
0.65 -100.20628181
0.7 -100.27904796
0.75 -100.32526261
0.8 -100.35293211
0.85 -100.36758058
0.9 -100.37307444
0.95 -100.37224246
1.0 -100.36587548
1.05 -100.35877471
1.1 -100.34764029
1.2 -100.32503782
1.3 -100.30021352
1.4 -100.30021352
1.5 -100.25377079
1.6 -100.22893620
1.7 -100.21630958
1.8 -100.20151470
1.9 -100.18927501
2.0 -100.17947135
2.1 -100.16955136
2.2 -100.16593475
2.3 -100.15702361
2.4 -100.15849844
2.5 -100.15408647
3.0 -100.15143824
3.5 -100.14895053
4.0 -100.15046023
4.5 -100.15042253
5.0 -100.15041155
5.5 -100.15041170
6.0 -100.15041170

34
HF_cc-pvqz/pes_rhf.dat Normal file
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@ -0,0 +1,34 @@
0.5 -99.3937317702
0.55 -99.6391340426
0.6 -99.8034610895
0.65 -99.9124117371
0.7 -99.9831176110
0.75 -100.027192603
0.8 -100.052626761
0.85 -100.064983677
0.9 -100.068172183
0.95 -100.064958249
1.0 -100.057312695
1.05 -100.046649206
1.1 -100.033987163
1.2 -100.005410681
1.3 -99.9753426201
1.4 -99.9457149373
1.5 -99.9174885871
1.6 -99.8911060657
1.7 -99.8667281606
1.8 -99.8443608009
1.9 -99.8239272471
2.0 -99.8053108694
2.1 -99.7883789568
2.2 -99.7729943871
2.3 -99.7590216780
2.4 -99.7463312006
2.5 -99.7348021093
3.0 -99.6910348695
3.5 -99.6634384611
4.0 -99.6456344007
4.5 -99.6336974874
5.0 -99.6252660925
5.5 -99.6189806593
6.0 -99.6140627470

34
HF_cc-pvqz/pes_s0.dat Normal file
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@ -0,0 +1,34 @@
0.5 -99.43063698
0.55 -99.67656947
0.6 -99.84051847
0.65 -99.95014495
0.7 -100.02283110
0.75 -100.06669584
0.8 -100.09167260
0.85 -100.10422448
0.9 -100.10782596
0.95 -100.10500446
1.0 -100.09776426
1.05 -100.08771850
1.1 -100.07582442
1.2 -100.04973139
1.3 -100.02364746
1.4 -99.99943700
1.5 -99.97791754
1.6 -99.95853088
1.7 -99.94133708
1.8 -99.92626114
1.9 -99.91318214
2.0 -99.90189196
2.1 -99.89215178
2.2 -99.88377086
2.3 -99.87660781
2.4 -99.87051171
2.5 -99.86533991
3.0 -99.84966373
3.5 -99.84424633
4.0 -99.84264462
4.5 -99.84268959
5.0 -99.84353273
5.5 -99.84470602
6.0 -99.84595531

34
HF_cc-pvqz/pes_s2.dat Normal file
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@ -0,0 +1,34 @@
0.5 -99.49130810
0.55 -99.73638621
0.6 -99.90031803
0.65 -100.00922253
0.7 -100.08032468
0.75 -100.12489386
0.8 -100.15071286
0.85 -100.16453239
0.9 -100.16924389
0.95 -100.16791865
1.0 -100.16234806
1.05 -100.15383066
1.1 -100.14347905
1.2 -100.12002889
1.3 -100.09584600
1.4 -100.07286735
1.5 -100.05228734
1.6 -100.03450296
1.7 -100.01974403
1.8 -100.00778752
1.9 -99.99830270
2.0 -99.99096179
2.1 -99.98543524
2.2 -99.98137514
2.3 -99.97845977
2.4 -99.97641173
2.5 -99.97500130
3.0 -99.97258011
3.5 -99.97199782
4.0 -99.97225794
4.5 -99.97255281
5.0 -99.97276630
5.5 -99.97292220
6.0 -99.97304080

64
HF_cc-pvqz/plot_closeness.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 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-4:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.7]
set ytics 0.10
set xrange[1:1e7]
set logscale x
set format x "10^{%T}"
set xtics 10**2
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_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 'Closeness 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
HF_cc-pvqz/plot_closeness.sh Executable file
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#!/bin/bash
gnuplot plot_closeness.gnu
epspdf plot_closeness.eps
okular plot_closeness.pdf

91
HF_cc-pvqz/plot_error.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_error.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_error.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
xmin=0.5
xmax=6.0
set xrange[0.5:6.0]
ymin=1.0e-3
ymax=1.0
# VIEW 1
set yrange[1.0e-3:1.0]
#set logscale y
set format y "10^{%T}"
# VIEW 2
set yrange[0.0:0.20]
#set yrange[0.0:0.01]
set format y "%.2f"
###################################################################################
###################################################################################
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_xGAP")) MP_xGAP = 0.06
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 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red"
set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy error (Hartree)'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
unset ylabel
set format y ""
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCIS.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIs2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
###################################################################################
###################################################################################

5
HF_cc-pvqz/plot_error.sh Executable file
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#!/bin/bash
gnuplot plot_error.gnu
epspdf plot_error.eps
okular plot_error.pdf

145
HF_cc-pvqz/plot_pes.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 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_pes.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[0.5:6.0]
xmin=0.5
xmax=6.0
set ytics 0.1
# VIEW 1:
#set yrange[-199.11:-198.90]
# VIEW 2:
set yrange[-100.40:-99.80]
ymin=-100.25
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_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
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 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red"
set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
# get the relation of x- and y-range
dx = xmax-xmin
dy = ymax-ymin
s1 = dx/dy
# get ratio of axes
#s2 = 3.0/5.3
s2 = 5.3/5.3*2
# helper function for getting the rotation angle of the labels in degree
deg(x) = x/pi*180.0
r(x) = deg(atan(s1*s2*x))
# function for fitting
f(x) = a*x+b
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
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'
#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
#set label 3 'CISDT' at 5.0,-99.989 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'
#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'
#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'
#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'
#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'
#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'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_CISD.dat' w l ls 3 notitle, \
'pes_CISDT.dat' w l ls 3 notitle, \
'pes_s0.dat' w l ls 8 notitle, \
'pes_s2.dat' w l ls 8 notitle, \
'pes_s4.dat' w l ls 8 notitle, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
'pes_CIo2.5.dat' w l ls 5 notitle, \
'pes_CIo3.dat' w l ls 4 notitle, \
'pes_fci.dat' w l ls 2 notitle
unset label
unset ylabel
set format y ""
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_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'
#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_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'
#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'
#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'
#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'
#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'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCIS.dat' w l ls 3 notitle, \
'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCISDT.dat' w l ls 3 notitle, \
'pes_ooCIs0.dat' w l ls 8 notitle, \
'pes_ooCIs2.dat' w l ls 8 notitle, \
'pes_ooCIo1.dat' w l ls 4 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \
'pes_ooCIo2.5.dat' w l ls 5 notitle, \
'pes_ooCIo3.dat' w l ls 4 notitle, \
'pes_fci.dat' w l ls 2 notitle
###################################################################################
###################################################################################

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

66
HF_cc-pvqz/plot_stat.gnu Normal file
View File

@ -0,0 +1,66 @@
#!/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_stat.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-4:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.3]
set ytics 0.10
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
set xtics 10**2
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_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 'Computational scaling'
set xlabel 'Number of determinants'
set ylabel 'Nonparallelity error (Hartree)'
plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \
'stat_CIo.dat' u ($3):($4) 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):($4) w lp ls 13 notitle, \
'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \
'stat_ooCIo.dat' u ($3):($4) 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
HF_cc-pvqz/plot_stat.sh Executable file
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@ -0,0 +1,5 @@
#!/bin/bash
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
HF_cc-pvqz/run_stat.sh Executable file
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@ -0,0 +1,17 @@
#!/bin/bash
norbitals=84
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

76
HF_cc-pvqz/xe.gnu Normal file
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@ -0,0 +1,76 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'xe.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
# VIEW 1:
set yrange[0.89:0.93]
set format y "%.2f"
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_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 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" 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 "Equilibrium distance ({\305})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \
# 'xe_ooCI.dat' w lp ls 13 notitle, \
# 'xe_ooCIo.dat' w lp ls 14 notitle
unset ylabel
unset label
set format y ""
plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \
'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \
'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

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

6
HF_cc-pvtz/pes_CISD.dat
View File

@ -18,7 +18,7 @@
1.35 -100.23058074 1.35 -100.23058074
1.4 -100.21764027 1.4 -100.21764027
1.45 -100.20508815 1.45 -100.20508815
1.5 -100.19299262 1.5 -100.19299256
1.6 -100.17033531 1.6 -100.17033531
1.7 -100.14985144 1.7 -100.14985144
1.8 -100.13155560 1.8 -100.13155560
@ -30,7 +30,7 @@
2.4 -100.06048891 2.4 -100.06048891
2.5 -100.05357482 2.5 -100.05357482
2.6 -100.04765781 2.6 -100.04765781
2.7 -100.05792588 2.7 -100.04260816
2.8 -100.03830457 2.8 -100.03830457
2.9 -100.03464187 2.9 -100.03464187
3.0 -100.03152471 3.0 -100.03152471
@ -38,5 +38,5 @@
4.0 -100.01728155 4.0 -100.01728155
4.5 -100.01526813 4.5 -100.01526813
5.0 -100.01432144 5.0 -100.01432144
5.5 -100.01009892 5.5 -100.01385093
6.0 -100.01360897 6.0 -100.01360897

4
HF_cc-pvtz/pes_CISDT.dat
View File

@ -23,7 +23,7 @@
1.7 -100.16069135 1.7 -100.16069135
1.8 -100.14372049 1.8 -100.14372049
1.9 -100.12910274 1.9 -100.12910274
2.0 -100.11674566 2.0 -100.11669040
2.1 -100.10628559 2.1 -100.10628559
2.2 -100.09766224 2.2 -100.09766224
2.3 -100.09058418 2.3 -100.09058418
@ -32,7 +32,7 @@
2.6 -100.07635836 2.6 -100.07635836
2.7 -100.07329549 2.7 -100.07329549
2.8 -100.07080830 2.8 -100.07080830
2.9 -100.06886532 2.9 -100.06877949
3.0 -100.06711550 3.0 -100.06711550
3.5 -100.06216032 3.5 -100.06216032
4.0 -100.05993805 4.0 -100.05993805

42
HF_cc-pvtz/pes_CISDTQ.dat Normal file
View File

@ -0,0 +1,42 @@
0.5 -99.64153884
0.55 -99.89002439
0.6 -100.05724456
0.65 -100.16898658
0.7 -100.24242262
0.75 -100.28916051
0.8 -100.31720856
0.85 -100.33211710
0.9 -100.33779562
0.95 -100.33701959
1.0 -100.33176712
1.05 -100.32347465
1.1 -100.31317363
1.15 -100.30163128
1.2 -100.28939552
1.25 -100.27687321
1.3 -100.26435637
1.35 -100.25205671
1.4 -100.24012659
1.45 -100.22867692
1.5 -100.21778804
1.6 -100.19789591
1.7 -100.18069426
1.8 -100.16623451
1.9 -100.15440811
2.0 -100.14498519
2.1 -100.13765863
2.2 -100.13208195
2.3 -100.12791352
2.4 -100.12484224
2.5 -100.12260387
2.6 -100.12098465
2.7 -100.11981799
2.8 -100.11897778
2.9 -100.11837147
3.0 -100.11793184
3.5 -100.11697324
4.0 -100.11674350
4.5 -100.11668220
5.0 -100.11666995
5.5 -100.11667381
6.0 -100.11668229

8
HF_cc-pvtz/pes_CIo2.5.dat
View File

@ -11,7 +11,7 @@
1.0 -100.32102589 1.0 -100.32102589
1.05 -100.31237132 1.05 -100.31237132
1.1 -100.30170923 1.1 -100.30170923
1.15 -100.28979373 1.15 -100.28979687
1.2 -100.27718547 1.2 -100.27718547
1.25 -100.26427360 1.25 -100.26427360
1.3 -100.25134834 1.3 -100.25134834
@ -19,20 +19,20 @@
1.4 -100.22622888 1.4 -100.22622888
1.45 -100.21428904 1.45 -100.21428904
1.5 -100.20287098 1.5 -100.20287098
1.6 -100.18176602 1.6 -100.18176606
1.7 -100.16309164 1.7 -100.16309164
1.8 -100.14686341 1.8 -100.14686341
1.9 -100.13298525 1.9 -100.13298525
2.0 -100.12128346 2.0 -100.12128346
2.1 -100.11154026 2.1 -100.11154026
2.2 -100.10351425 2.2 -100.10351426
2.3 -100.09696572 2.3 -100.09696572
2.4 -100.09166295 2.4 -100.09166295
2.5 -100.08739467 2.5 -100.08739467
2.6 -100.08397364 2.6 -100.08397364
2.7 -100.08125105 2.7 -100.08125105
2.8 -100.07904478 2.8 -100.07904478
2.9 -100.07729129 2.9 -100.07728681
3.0 -100.07587655 3.0 -100.07587655
3.5 -100.07200713 3.5 -100.07200713
4.0 -100.07066091 4.0 -100.07066091

42
HF_cc-pvtz/pes_CIo3.5.dat Normal file
View File

@ -0,0 +1,42 @@
0.5 -99.64084737
0.55 -99.88930102
0.6 -100.05647766
0.65 -100.16818323
0.7 -100.24157606
0.75 -100.28828025
0.8 -100.31628215
0.85 -100.33114633
0.9 -100.33681872
0.95 -100.33604815
1.0 -100.33078612
1.05 -100.32248258
1.1 -100.31218152
1.15 -100.30064119
1.2 -100.28841631
1.25 -100.27590740
1.3 -100.26340982
1.35 -100.25113283
1.4 -100.23922998
1.45 -100.22781537
1.5 -100.21697213
1.6 -100.19719765
1.7 -100.18013402
1.8 -100.16582340
1.9 -100.15415381
2.0 -100.14489223
2.1 -100.13772480
2.2 -100.13229898
2.3 -100.12826867
2.4 -100.12532022
2.5 -100.12318857
2.6 -100.12166153
2.7 -100.12057801
2.8 -100.11980018
2.9 -100.11924986
3.0 -100.11885823
3.5 -100.11805164
4.0 -100.11788773
4.5 -100.11785143
5.0 -100.11784618
5.5 -100.11784966
6.0 -100.11785498

42
HF_cc-pvtz/pes_CIo3.dat Normal file
View File

@ -0,0 +1,42 @@
0.5 -99.63784761
0.55 -99.88624854
0.6 -100.05331450
0.65 -100.16494162
0.7 -100.23840668
0.75 -100.28480468
0.8 -100.31256287
0.85 -100.32728098
0.9 -100.33280114
0.95 -100.33183663
1.0 -100.32639590
1.05 -100.31791980
1.1 -100.30745327
1.15 -100.29576082
1.2 -100.28340026
1.25 -100.27077578
1.3 -100.25818097
1.35 -100.24583163
1.4 -100.23388555
1.45 -100.22245627
1.5 -100.21162092
1.6 -100.19189879
1.7 -100.17491490
1.8 -100.16070020
1.9 -100.14913626
2.0 -100.13998488
2.1 -100.13292793
2.2 -100.12761026
2.3 -100.12368308
2.4 -100.12083024
2.5 -100.11878527
2.6 -100.11733681
2.7 -100.11633702
2.8 -100.11560119
2.9 -100.11509607
3.0 -100.11474325
3.5 -100.11403340
4.0 -100.11387240
4.5 -100.11381789
5.0 -100.11380602
5.5 -100.11381448
6.0 -100.11382973

42
HF_cc-pvtz/pes_fci.dat Normal file
View File

@ -0,0 +1,42 @@
0.5 -99.64179972
0.55 -99.89030179
0.6 -100.05753678
0.65 -100.16930340
0.7 -100.24276141
0.75 -100.28952978
0.8 -100.31760033
0.85 -100.33253572
0.9 -100.33824755
0.95 -100.33750165
1.0 -100.33228409
1.05 -100.32402713
1.1 -100.31376398
1.15 -100.30225917
1.2 -100.29006433
1.25 -100.27758404
1.3 -100.26510969
1.35 -100.25285747
1.4 -100.24097851
1.45 -100.22958278
1.5 -100.21875231
1.6 -100.19899105
1.7 -100.18194387
1.8 -100.16766491
1.9 -100.15603820
2.0 -100.14683046
2.1 -100.13972448
2.2 -100.13436244
2.3 -100.13039622
2.4 -100.12750707
2.5 -100.12543055
2.6 -100.12395115
2.7 -100.12290458
2.8 -100.12216685
2.9 -100.12164524
3.0 -100.12127824
3.5 -100.12053720
4.0 -100.12039227
4.5 -100.12035796
5.0 -100.12034947
5.5 -100.12034703
6.0 -100.12034632

2
HF_cc-pvtz/plot_stat.gnu
View File

@ -16,7 +16,7 @@ set output 'plot_stat.eps'
set yrange[0:0.3] set yrange[0:0.3]
set ytics 0.10 set ytics 0.10
set xrange[1:1e7] set xrange[1:1e8]
set logscale x set logscale x
set format x "10^{%T}" set format x "10^{%T}"
set xtics 10**2 set xtics 10**2

18
ethylene_cc-pvdz/pes_CIo4.dat
View File

@ -5,15 +5,15 @@
1.9 -78.08945012 1.9 -78.08945012
2.0 -78.18559776 2.0 -78.18559776
2.1 -78.25329270 2.1 -78.25329270
2.2 -78.29942812 2.2 -78.29954863
2.3 -78.32931023 2.3 -78.32925877
2.4 -78.34660469 2.4 -78.34640591
2.5 -78.35551662 2.5 -78.35392164
2.52053 -78.35429288 2.52053 -78.35450654
2.6 -78.35440871 2.6 -78.35424534
2.7 -78.34946476 2.7 -78.34922114
2.8 -78.34073092 2.8 -78.34053830
2.9 -78.32914766 2.9 -78.32903174
3.0 -78.31601415 3.0 -78.31601415
3.1 -78.30131450 3.1 -78.30131450
3.2 -78.28592633 3.2 -78.28592633

110
ethylene_cc-pvdz/pes_fci.dat
View File

@ -1,55 +1,55 @@
1.5 -77.21452292 1.5 -77.21450573
1.6 -77.53661271 1.6 -77.53661991
1.7 -77.77826215 1.7 -77.77824171
1.8 -77.95805506 1.8 -77.95809220
1.9 -78.09043833 1.9 -78.09049172
2.0 -78.18650886 2.0 -78.18640012
2.1 -78.25429019 2.1 -78.25426268
2.2 -78.30052549 2.2 -78.30062641
2.3 -78.33029575 2.3 -78.33031650
2.4 -78.34745049 2.4 -78.34749505
2.5 -78.35533331 2.5 -78.35515871
2.52053 -78.35584460 2.52053 -78.35573035
2.6 -78.35571526 2.6 -78.35574662
2.7 -78.35092732 2.7 -78.35090336
2.8 -78.34231904 2.8 -78.34224973
2.9 -78.33085163 2.9 -78.33083349
3.0 -78.31753610 3.0 -78.31764948
3.1 -78.30328458 3.1 -78.30309006
3.2 -78.28832862 3.2 -78.28815035
3.3 -78.27269228 3.3 -78.27300172
3.4 -78.25768622 3.4 -78.25769835
3.5 -78.24286005 3.5 -78.24283617
3.6 -78.22816568 3.6 -78.22827915
3.7 -78.21444592 3.7 -78.21436374
3.8 -78.20117790 3.8 -78.20129329
3.9 -78.18885039 3.9 -78.18881962
4.0 -78.17746098 4.0 -78.17719835
4.2 -78.15639273 4.2 -78.15635672
4.4 -78.13870694 4.4 -78.13879374
4.6 -78.12455516 4.6 -78.12421495
4.8 -78.11261822 4.8 -78.11250579
5.0 -78.10363711 5.0 -78.10408307
5.2 -78.09649502 5.2 -78.09639626
5.4 -78.09133691 5.4 -78.09111860
5.6 -78.08748305 5.6 -78.08695284
5.8 -78.08462481 5.8 -78.08457152
6.0 -78.08221237 6.0 -78.08217782
6.2 -78.08091237 6.2 -78.08076167
6.4 -78.07971296 6.4 -78.07966339
6.6 -78.07902530 6.6 -78.07869924
6.8 -78.07822767 6.8 -78.07822188
7.0 -78.07796479 7.0 -78.07792099
7.2 -78.07759635 7.2 -78.07742450
7.4 -78.07746102 7.4 -78.07738590
7.6 -78.07729677 7.6 -78.07703567
7.8 -78.07706364 7.8 -78.07725284
8.0 -78.07688972 8.0 -78.07680671
9.0 -78.07677157 9.0 -78.07673782
10.0 -78.07688948 10.0 -78.07635289
11.0 -78.07674833 11.0 -78.07698321
12.0 -78.07694704 12.0 -78.07650340
13.0 -78.07665465 13.0 -78.07658223
14.0 -78.07675420 14.0 -78.07664336
15.0 -78.07661068 15.0 -78.07672783
16.0 -78.07685356 16.0 -78.07665553