update
This commit is contained in:
kossoski
parent
5792883a6a
commit
87c11fe165
|
|
@ -1,3 +1,5 @@
|
|||
1.0 -3.44375043
|
||||
1.1 -3.80584264
|
||||
1.2 -4.05493740
|
||||
1.3 -4.22603911
|
||||
1.4 -4.34053398
|
||||
|
|
|
|||
380
HF_cc-pvqz/fit_eq.gnu
Normal file
380
HF_cc-pvqz/fit_eq.gnu
Normal file
|
|
@ -0,0 +1,380 @@
|
|||
#!/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
295
HF_cc-pvqz/fit_eq.sh
Executable file
|
|
@ -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
91
HF_cc-pvqz/freq.gnu
Normal file
|
|
@ -0,0 +1,91 @@
|
|||
#!/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
5
HF_cc-pvqz/freq.sh
Executable file
|
|
@ -0,0 +1,5 @@
|
|||
#!/bin/bash
|
||||
|
||||
gnuplot freq.gnu
|
||||
epspdf freq.eps
|
||||
okular freq.pdf
|
||||
34
HF_cc-pvqz/pes_CISD.dat
Normal file
34
HF_cc-pvqz/pes_CISD.dat
Normal file
|
|
@ -0,0 +1,34 @@
|
|||
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
20
HF_cc-pvqz/pes_CISDT.dat
Normal file
|
|
@ -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
34
HF_cc-pvqz/pes_CIo1.5.dat
Normal file
|
|
@ -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
34
HF_cc-pvqz/pes_CIo1.dat
Normal file
|
|
@ -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
34
HF_cc-pvqz/pes_CIo2.dat
Normal file
|
|
@ -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
34
HF_cc-pvqz/pes_fci.dat
Normal file
|
|
@ -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
34
HF_cc-pvqz/pes_rhf.dat
Normal file
|
|
@ -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
34
HF_cc-pvqz/pes_s0.dat
Normal file
|
|
@ -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
34
HF_cc-pvqz/pes_s2.dat
Normal file
|
|
@ -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
64
HF_cc-pvqz/plot_closeness.gnu
Normal 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_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
5
HF_cc-pvqz/plot_closeness.sh
Executable file
|
|
@ -0,0 +1,5 @@
|
|||
#!/bin/bash
|
||||
|
||||
gnuplot plot_closeness.gnu
|
||||
epspdf plot_closeness.eps
|
||||
okular plot_closeness.pdf
|
||||
91
HF_cc-pvqz/plot_error.gnu
Normal file
91
HF_cc-pvqz/plot_error.gnu
Normal file
|
|
@ -0,0 +1,91 @@
|
|||
#!/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
5
HF_cc-pvqz/plot_error.sh
Executable file
|
|
@ -0,0 +1,5 @@
|
|||
#!/bin/bash
|
||||
|
||||
gnuplot plot_error.gnu
|
||||
epspdf plot_error.eps
|
||||
okular plot_error.pdf
|
||||
145
HF_cc-pvqz/plot_pes.gnu
Normal file
145
HF_cc-pvqz/plot_pes.gnu
Normal file
|
|
@ -0,0 +1,145 @@
|
|||
#!/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
5
HF_cc-pvqz/plot_pes.sh
Executable file
|
|
@ -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
66
HF_cc-pvqz/plot_stat.gnu
Normal 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:($2) w lp ls 14 notitle
|
||||
5
HF_cc-pvqz/plot_stat.sh
Executable file
5
HF_cc-pvqz/plot_stat.sh
Executable file
|
|
@ -0,0 +1,5 @@
|
|||
#!/bin/bash
|
||||
|
||||
gnuplot plot_stat.gnu
|
||||
epspdf plot_stat.eps
|
||||
okular plot_stat.pdf
|
||||
17
HF_cc-pvqz/run_stat.sh
Executable file
17
HF_cc-pvqz/run_stat.sh
Executable file
|
|
@ -0,0 +1,17 @@
|
|||
#!/bin/bash
|
||||
|
||||
norbitals=84
|
||||
nelectrons=8
|
||||
xcut=6.0
|
||||
|
||||
if [ -f "input" ]; then
|
||||
rm "input"
|
||||
fi
|
||||
echo "$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
76
HF_cc-pvqz/xe.gnu
Normal file
|
|
@ -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
5
HF_cc-pvqz/xe.sh
Executable file
|
|
@ -0,0 +1,5 @@
|
|||
#!/bin/bash
|
||||
|
||||
gnuplot xe.gnu
|
||||
epspdf xe.eps
|
||||
okular xe.pdf
|
||||
|
|
@ -18,7 +18,7 @@
|
|||
1.35 -100.23058074
|
||||
1.4 -100.21764027
|
||||
1.45 -100.20508815
|
||||
1.5 -100.19299262
|
||||
1.5 -100.19299256
|
||||
1.6 -100.17033531
|
||||
1.7 -100.14985144
|
||||
1.8 -100.13155560
|
||||
|
|
@ -30,7 +30,7 @@
|
|||
2.4 -100.06048891
|
||||
2.5 -100.05357482
|
||||
2.6 -100.04765781
|
||||
2.7 -100.05792588
|
||||
2.7 -100.04260816
|
||||
2.8 -100.03830457
|
||||
2.9 -100.03464187
|
||||
3.0 -100.03152471
|
||||
|
|
@ -38,5 +38,5 @@
|
|||
4.0 -100.01728155
|
||||
4.5 -100.01526813
|
||||
5.0 -100.01432144
|
||||
5.5 -100.01009892
|
||||
5.5 -100.01385093
|
||||
6.0 -100.01360897
|
||||
|
|
|
|||
|
|
@ -23,7 +23,7 @@
|
|||
1.7 -100.16069135
|
||||
1.8 -100.14372049
|
||||
1.9 -100.12910274
|
||||
2.0 -100.11674566
|
||||
2.0 -100.11669040
|
||||
2.1 -100.10628559
|
||||
2.2 -100.09766224
|
||||
2.3 -100.09058418
|
||||
|
|
@ -32,7 +32,7 @@
|
|||
2.6 -100.07635836
|
||||
2.7 -100.07329549
|
||||
2.8 -100.07080830
|
||||
2.9 -100.06886532
|
||||
2.9 -100.06877949
|
||||
3.0 -100.06711550
|
||||
3.5 -100.06216032
|
||||
4.0 -100.05993805
|
||||
|
|
|
|||
42
HF_cc-pvtz/pes_CISDTQ.dat
Normal file
42
HF_cc-pvtz/pes_CISDTQ.dat
Normal 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
|
||||
|
|
@ -11,7 +11,7 @@
|
|||
1.0 -100.32102589
|
||||
1.05 -100.31237132
|
||||
1.1 -100.30170923
|
||||
1.15 -100.28979373
|
||||
1.15 -100.28979687
|
||||
1.2 -100.27718547
|
||||
1.25 -100.26427360
|
||||
1.3 -100.25134834
|
||||
|
|
@ -19,20 +19,20 @@
|
|||
1.4 -100.22622888
|
||||
1.45 -100.21428904
|
||||
1.5 -100.20287098
|
||||
1.6 -100.18176602
|
||||
1.6 -100.18176606
|
||||
1.7 -100.16309164
|
||||
1.8 -100.14686341
|
||||
1.9 -100.13298525
|
||||
2.0 -100.12128346
|
||||
2.1 -100.11154026
|
||||
2.2 -100.10351425
|
||||
2.2 -100.10351426
|
||||
2.3 -100.09696572
|
||||
2.4 -100.09166295
|
||||
2.5 -100.08739467
|
||||
2.6 -100.08397364
|
||||
2.7 -100.08125105
|
||||
2.8 -100.07904478
|
||||
2.9 -100.07729129
|
||||
2.9 -100.07728681
|
||||
3.0 -100.07587655
|
||||
3.5 -100.07200713
|
||||
4.0 -100.07066091
|
||||
|
|
|
|||
42
HF_cc-pvtz/pes_CIo3.5.dat
Normal file
42
HF_cc-pvtz/pes_CIo3.5.dat
Normal 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
42
HF_cc-pvtz/pes_CIo3.dat
Normal 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
42
HF_cc-pvtz/pes_fci.dat
Normal 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
|
||||
|
|
@ -16,7 +16,7 @@ set output 'plot_stat.eps'
|
|||
set yrange[0:0.3]
|
||||
set ytics 0.10
|
||||
|
||||
set xrange[1:1e7]
|
||||
set xrange[1:1e8]
|
||||
set logscale x
|
||||
set format x "10^{%T}"
|
||||
set xtics 10**2
|
||||
|
|
|
|||
|
|
@ -5,15 +5,15 @@
|
|||
1.9 -78.08945012
|
||||
2.0 -78.18559776
|
||||
2.1 -78.25329270
|
||||
2.2 -78.29942812
|
||||
2.3 -78.32931023
|
||||
2.4 -78.34660469
|
||||
2.5 -78.35551662
|
||||
2.52053 -78.35429288
|
||||
2.6 -78.35440871
|
||||
2.7 -78.34946476
|
||||
2.8 -78.34073092
|
||||
2.9 -78.32914766
|
||||
2.2 -78.29954863
|
||||
2.3 -78.32925877
|
||||
2.4 -78.34640591
|
||||
2.5 -78.35392164
|
||||
2.52053 -78.35450654
|
||||
2.6 -78.35424534
|
||||
2.7 -78.34922114
|
||||
2.8 -78.34053830
|
||||
2.9 -78.32903174
|
||||
3.0 -78.31601415
|
||||
3.1 -78.30131450
|
||||
3.2 -78.28592633
|
||||
|
|
|
|||
|
|
@ -1,55 +1,55 @@
|
|||
1.5 -77.21452292
|
||||
1.6 -77.53661271
|
||||
1.7 -77.77826215
|
||||
1.8 -77.95805506
|
||||
1.9 -78.09043833
|
||||
2.0 -78.18650886
|
||||
2.1 -78.25429019
|
||||
2.2 -78.30052549
|
||||
2.3 -78.33029575
|
||||
2.4 -78.34745049
|
||||
2.5 -78.35533331
|
||||
2.52053 -78.35584460
|
||||
2.6 -78.35571526
|
||||
2.7 -78.35092732
|
||||
2.8 -78.34231904
|
||||
2.9 -78.33085163
|
||||
3.0 -78.31753610
|
||||
3.1 -78.30328458
|
||||
3.2 -78.28832862
|
||||
3.3 -78.27269228
|
||||
3.4 -78.25768622
|
||||
3.5 -78.24286005
|
||||
3.6 -78.22816568
|
||||
3.7 -78.21444592
|
||||
3.8 -78.20117790
|
||||
3.9 -78.18885039
|
||||
4.0 -78.17746098
|
||||
4.2 -78.15639273
|
||||
4.4 -78.13870694
|
||||
4.6 -78.12455516
|
||||
4.8 -78.11261822
|
||||
5.0 -78.10363711
|
||||
5.2 -78.09649502
|
||||
5.4 -78.09133691
|
||||
5.6 -78.08748305
|
||||
5.8 -78.08462481
|
||||
6.0 -78.08221237
|
||||
6.2 -78.08091237
|
||||
6.4 -78.07971296
|
||||
6.6 -78.07902530
|
||||
6.8 -78.07822767
|
||||
7.0 -78.07796479
|
||||
7.2 -78.07759635
|
||||
7.4 -78.07746102
|
||||
7.6 -78.07729677
|
||||
7.8 -78.07706364
|
||||
8.0 -78.07688972
|
||||
9.0 -78.07677157
|
||||
10.0 -78.07688948
|
||||
11.0 -78.07674833
|
||||
12.0 -78.07694704
|
||||
13.0 -78.07665465
|
||||
14.0 -78.07675420
|
||||
15.0 -78.07661068
|
||||
16.0 -78.07685356
|
||||
1.5 -77.21450573
|
||||
1.6 -77.53661991
|
||||
1.7 -77.77824171
|
||||
1.8 -77.95809220
|
||||
1.9 -78.09049172
|
||||
2.0 -78.18640012
|
||||
2.1 -78.25426268
|
||||
2.2 -78.30062641
|
||||
2.3 -78.33031650
|
||||
2.4 -78.34749505
|
||||
2.5 -78.35515871
|
||||
2.52053 -78.35573035
|
||||
2.6 -78.35574662
|
||||
2.7 -78.35090336
|
||||
2.8 -78.34224973
|
||||
2.9 -78.33083349
|
||||
3.0 -78.31764948
|
||||
3.1 -78.30309006
|
||||
3.2 -78.28815035
|
||||
3.3 -78.27300172
|
||||
3.4 -78.25769835
|
||||
3.5 -78.24283617
|
||||
3.6 -78.22827915
|
||||
3.7 -78.21436374
|
||||
3.8 -78.20129329
|
||||
3.9 -78.18881962
|
||||
4.0 -78.17719835
|
||||
4.2 -78.15635672
|
||||
4.4 -78.13879374
|
||||
4.6 -78.12421495
|
||||
4.8 -78.11250579
|
||||
5.0 -78.10408307
|
||||
5.2 -78.09639626
|
||||
5.4 -78.09111860
|
||||
5.6 -78.08695284
|
||||
5.8 -78.08457152
|
||||
6.0 -78.08217782
|
||||
6.2 -78.08076167
|
||||
6.4 -78.07966339
|
||||
6.6 -78.07869924
|
||||
6.8 -78.07822188
|
||||
7.0 -78.07792099
|
||||
7.2 -78.07742450
|
||||
7.4 -78.07738590
|
||||
7.6 -78.07703567
|
||||
7.8 -78.07725284
|
||||
8.0 -78.07680671
|
||||
9.0 -78.07673782
|
||||
10.0 -78.07635289
|
||||
11.0 -78.07698321
|
||||
12.0 -78.07650340
|
||||
13.0 -78.07658223
|
||||
14.0 -78.07664336
|
||||
15.0 -78.07672783
|
||||
16.0 -78.07665553
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user