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This commit is contained in:
kossoski 2022-02-07 20:14:30 +01:00
parent db680dab4f
commit a0a98358a4
86 changed files with 3841 additions and 1499 deletions
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35
Be2_cc-pvtz/compute_NPE.pl
View File

@ -7,28 +7,44 @@ use List::Util qw(min max);
my $case = $ARGV[0];
my $xcut = $ARGV[1];
my(@files,@index,$outfile);
my(@files,@index,$detfile,$outfile);
if($case==1){
@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_CIo.dat";
}
elsif($case==2){
@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_ooCIo.dat";
}
elsif($case==3){
@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_CI.dat";
}
elsif($case==4){
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
@index = qw( 0 1 2 3);
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_ooCI.dat";
}
elsif($case==5){
@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_CIs.dat";
}
elsif($case==6){
@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_ooCIs.dat";
}
else{
print "case variable not recognized \n";
die;
@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!;
}
close(Fi);
my(@index2,@det);
my $k=0;
open(Fi, '<', $detfile) or die $!;
while(<Fi>){
my @line = split( /\s+/, $_ );
$index2[$k] = $line[0];
$det[$k] = $line[1];
$k++;
}
close(Fi);
if(-e $outfile){unlink $outfile};
open(Fo, '>>', $outfile) or die $!;
@ -88,7 +115,7 @@ close(Fi);
if($x==$xcut){
my $npe = $maxy - $miny;
my $closeness = $maxy + $miny;
print Fo "$index[$j] $npe $closeness $maxy $miny \n";
print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n";
}
# }

266
Be2_cc-pvtz/fit_eq.gnu
View File

@ -24,40 +24,47 @@ set yrange[-29.26:-29.1]
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 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 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=2.0;xe0=1.0;C0=0.0
D1=0.0;a1=2.0;xe1=1.0;C1=0.0
D2=0.0;a2=2.0;xe2=1.0;C2=0.0
D3=0.0;a3=2.0;xe3=1.0;C3=0.0
D4=0.0;a4=2.0;xe4=1.0;C4=0.0
D5=0.0;a5=2.0;xe5=1.0;C5=0.0
D6=0.0;a6=2.0;xe6=1.0;C6=0.0
D7=0.0;a7=2.0;xe7=1.0;C7=0.0
D8=0.0;a8=2.0;xe8=1.0;C8=0.0
D9=0.0;a9=2.0;xe9=1.0;C9=0.0
D10=0.0;a10=2.0;xe10=1.0;C10=0.0
D11=0.0;a11=2.0;xe11=1.0;C11=0.0
D12=0.0;a12=2.0;xe12=1.0;C12=0.0
D13=0.0;a13=2.0;xe13=1.0;C13=0.0
D14=0.0;a14=2.0;xe14=1.0;C14=0.0
D15=0.0;a15=2.0;xe15=1.0;C15=0.0
D16=0.0;a16=2.0;xe16=1.0;C16=0.0
D17=0.0;a17=2.0;xe17=1.0;C17=0.0
D18=0.0;a18=2.0;xe18=1.0;C18=0.0
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
# function for fitting
@ -65,7 +72,7 @@ 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=2.0; xe0=STATS_pos_min_y; C0=STATS_min_y
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
@ -75,7 +82,7 @@ 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=2.0; xe1=STATS_pos_min_y; C1=STATS_min_y
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
@ -85,7 +92,7 @@ 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=2.0; xe2=STATS_pos_min_y; C2=STATS_min_y
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
@ -95,7 +102,7 @@ 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=2.0; xe3=STATS_pos_min_y; C3=STATS_min_y
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
@ -105,195 +112,254 @@ 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=2.0; xe4=STATS_pos_min_y; C4=STATS_min_y
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_CIo1.dat'
filename='pes_s0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a5=2.0; xe5=STATS_pos_min_y; C5=STATS_min_y
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
print D4, a5, xe5, 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_CIo1.5.dat'
filename='pes_s2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a6=2.0; xe6=STATS_pos_min_y; C6=STATS_min_y
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_CIo2.dat'
filename='pes_s4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a7=2.0; xe7=STATS_pos_min_y; C7=STATS_min_y
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_CIo2.5.dat'
filename='pes_CIo1.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a8=2.0; xe8=STATS_pos_min_y; C8=STATS_min_y
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_CIo3.dat'
filename='pes_CIo1.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a9=2.0; xe9=STATS_pos_min_y; C9=STATS_min_y
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_CIo3.5.dat'
filename='pes_CIo2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a10=2.0; xe10=STATS_pos_min_y; C10=STATS_min_y
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_CIo4.dat'
filename='pes_CIo2.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a11=2.0; xe11=STATS_pos_min_y; C11=STATS_min_y
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_ooCISD.dat'
filename='pes_CIo3.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a12=2.0; xe12=STATS_pos_min_y; C12=STATS_min_y
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_ooCISDT.dat'
filename='pes_CIo3.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a13=2.0; xe13=STATS_pos_min_y; C13=STATS_min_y
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_ooCIo1.dat'
filename='pes_CIo4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a14=2.0; xe14=STATS_pos_min_y; C14=STATS_min_y
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_ooCIo1.5.dat'
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=2.0; xe15=STATS_pos_min_y; C15=STATS_min_y
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_ooCIo2.dat'
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=2.0; xe16=STATS_pos_min_y; C16=STATS_min_y
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_ooCIo2.5.dat'
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=2.0; xe17=STATS_pos_min_y; C17=STATS_min_y
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_ooCIo3.dat'
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=2.0; xe18=STATS_pos_min_y; C18=STATS_min_y
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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
}
###################################################################################
###################################################################################
# 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_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_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 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
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_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
###################################################################################
###################################################################################

330
Be2_cc-pvtz/fit_eq.sh
View File

@ -1,5 +1,7 @@
#!/bin/bash
#######################################################################
if [ -f "fit.log" ]; then
rm "fit.log"
fi
@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
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/ooCISD /g' |
sed 's/a16/ooCISDT /g' |
sed 's/a17/ooCIs0 /g' |
sed 's/a18/ooCIs2 /g' |
sed 's/a19/ooCIo1 /g' |
sed 's/a20/ooCIo1.5 /g' |
sed 's/a21/ooCIo2 /g' |
sed 's/a22/ooCIo2.5 /g' |
sed 's/a23/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
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/ooCISD /g' |
sed 's/D16/ooCISDT /g' |
sed 's/D17/ooCIs0 /g' |
sed 's/D18/ooCIs2 /g' |
sed 's/D19/ooCIo1 /g' |
sed 's/D20/ooCIo1.5 /g' |
sed 's/D21/ooCIo2 /g' |
sed 's/D22/ooCIo2.5 /g' |
sed 's/D23/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 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
#grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' > aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.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 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat
grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat
grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat
grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat
grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat
grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat
grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat
#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
#grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' > aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.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 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat
grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat
grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat
grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat
grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat
grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat
grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat
#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' > aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.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 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' > aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
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/1.0E8 /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 /hfCIo1 /g' |
sed 's/xe6 /hfCIo1.5 /g' |
sed 's/xe7 /hfCIo2 /g' |
sed 's/xe8 /hfCIo2.5 /g' |
sed 's/xe9 /hfCIo3 /g' |
sed 's/xe10/hfCIo3.5 /g' |
sed 's/xe11/hfCIo4 /g' |
sed 's/xe12/ooCISD /g' |
sed 's/xe13/ooCISDT /g' |
sed 's/xe14/ooCIo1 /g' |
sed 's/xe15/ooCIo1.5 /g' |
sed 's/xe16/ooCIo2 /g' |
sed 's/xe17/ooCIo2.5 /g' |
sed 's/xe18/ooCIo3 /g' > xe.dat
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/ooCISD /g' |
sed 's/xe16/ooCISDT /g' |
sed 's/xe17/ooCIs0 /g' |
sed 's/xe18/ooCIs2 /g' |
sed 's/xe19/ooCIo1 /g' |
sed 's/xe20/ooCIo1.5 /g' |
sed 's/xe21/ooCIo2 /g' |
sed 's/xe22/ooCIo2.5 /g' |
sed 's/xe23/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 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat
grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat
grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat
paste det.dat xe.dat D.dat > det_xe.dat
#grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat
#grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat
grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' > xe_CI.dat
grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat
grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E8 /g' >> det_xe_FCI.dat
#grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat
#grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat
grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' > xe_ooCI.dat
grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.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' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat
grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' > xe_CIo.dat
grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat
grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat
grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.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 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat
grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' > xe_ooCIo.dat
grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.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
#######################################################################

51
Be2_cc-pvtz/freq.gnu
View File

@ -12,16 +12,23 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
#set xrange[-0.1:4.1]
#set xtics 1
# VIEW 1:
set yrange[200:550]
set yrange[200:600]
set ytics 100
mass1=9.0121821
mass2=9.0121821
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
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
@ -35,15 +42,17 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
@ -53,8 +62,6 @@ amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mass1=9.0121821
mass2=9.0121821
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
@ -64,17 +71,19 @@ fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle
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 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle
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
###################################################################################
###################################################################################

23
Be2_cc-pvtz/pes_s4.dat
View File

@ -25,4 +25,25 @@
4.4 -29.24737120
4.5 -29.24733409
4.6 -29.24729752
4.7 -29.24726127
4.7 -29.24726123
4.8 -29.24722509
4.9 -29.24718901
5.0 -29.24715316
5.1 -29.24711768
5.2 -29.24708290
5.3 -29.24704899
5.4 -29.24701633
5.5 -29.24698510
5.6 -29.24695555
5.7 -29.24692772
5.8 -29.24690169
5.9 -29.24687752
6.0 -29.24685504
6.5 -29.24676669
7.0 -29.24670995
7.5 -29.24667548
8.0 -29.24665596
8.5 -29.24664532
9.0 -29.24663937
9.5 -29.24663584
10.0 -29.24663350

64
Be2_cc-pvtz/plot_closeness.gnu Normal file
View File

@ -0,0 +1,64 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-5:1e-1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.25]
set ytics 0.05
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
Be2_cc-pvtz/plot_closeness.sh Executable file
View File

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

49
Be2_cc-pvtz/plot_stat.gnu
View File

@ -6,20 +6,24 @@ set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_stat.eps'
set format y "10^{%T}"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set yrange[1e-5:1e-1]
#set yrange[1e-5:1e-1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.04]
set ytics 0.01
###################################################################################
###################################################################################
set xtics 1
set xrange[1:1e7]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
set logscale y
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -33,19 +37,30 @@ 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 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 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 'Computational scaling'
set xlabel 'Number of determinants'
set ylabel 'Nonparallelity error (Hartree)'
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
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 1:($2) w lp ls 13 notitle, \
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
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
Be2_cc-pvtz/plot_stat.sh
View File

@ -1,10 +1,5 @@
#!/bin/bash
./compute_NPE.pl 1 10.0
./compute_NPE.pl 2 10.0
./compute_NPE.pl 3 10.0
./compute_NPE.pl 4 10.0
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
Be2_cc-pvtz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=60
nelectrons=4
xcut=10.0
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

44
Be2_cc-pvtz/xe.gnu
View File

@ -12,17 +12,19 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e7]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
# VIEW 1:
set yrange[2.20:2.50]
set format y "%.2f"
set yrange[2.15:2.50]
set format y "%.1f"
set ytics 0.10
###################################################################################
###################################################################################
set xtics 1
#set ytics 0.02
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
@ -35,24 +37,27 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 "Equilibrium distance ({\305})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_CI.dat' w lp ls 3 notitle, \
'xe_CIo.dat' w lp ls 4 notitle#, \
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
@ -60,9 +65,10 @@ unset ylabel
unset label
set format y ""
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_ooCI.dat' w lp ls 13 notitle, \
'xe_ooCIo.dat' w lp ls 14 notitle
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
###################################################################################
###################################################################################

58
F2_cc-pvdz/fit_eq.sh
View File

@ -69,6 +69,7 @@ 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
@ -82,6 +83,7 @@ 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 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat
@ -95,6 +97,7 @@ grep 'a23 ' a0.dat | sed 's/a23/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
@ -108,6 +111,7 @@ 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 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat
@ -120,6 +124,7 @@ grep 'D23 ' D0.dat | sed 's/D23/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
@ -133,6 +138,7 @@ if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.
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 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
@ -145,18 +151,18 @@ if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.
paste det.dat a.dat D.dat > det_aD.dat
grep 'FCI' det_aD.dat | sed 's/FCI/0 /g' > det_aD_FCI.dat
grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat
grep 'FCI' det_aD.dat | sed 's/FCI/1.0E10/g' >> det_aD_FCI.dat
grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat
grep 'RHF' det_aD.dat | sed 's/RHF/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 '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 'RHF' det_aD.dat | sed 's/RHF/1 /g' >> det_aD_ooCI.dat
grep 'ooCISD ' det_aD.dat | sed 's/ooCISD/2 /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
@ -213,20 +219,48 @@ grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe22/ooCIo2.5 /g' |
sed 's/xe23/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 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'FCI' det_xe.dat | sed 's/FCI/0 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E10/g' >> det_xe_FCI.dat
grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat
grep 'RHF' det_xe.dat | sed 's/RHF/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 '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 'RHF' det_xe.dat | sed 's/RHF/1 /g' >> det_xe_ooCI.dat
grep 'ooCISD ' det_xe.dat | sed 's/ooCISD/2 /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

2
F2_cc-pvdz/freq.gnu
View File

@ -50,7 +50,7 @@ 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 "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"

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

@ -0,0 +1,64 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-3:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:1.1]
set ytics 0.2
set xrange[1:1e10]
set logscale x
set format x "10^{%T}"
set xtics 10**3
set mxtics 1
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
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
F2_cc-pvdz/plot_closeness.sh Executable file
View File

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

26
F2_cc-pvdz/plot_stat.gnu
View File

@ -10,22 +10,22 @@ set output 'plot_stat.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set xrange[-0.1:4.1]
#set yrange[1e-3:1]
set yrange[1e-3:2]
set logscale y
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.4]
set ytics 0.10
set xrange[1:1e10]
set logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 10**3
set mxtics 1
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
@ -50,9 +50,9 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel 'Nonparallelity 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 ($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
@ -60,8 +60,8 @@ 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 ($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

16
F2_cc-pvdz/plot_stat.sh
View File

@ -1,21 +1,5 @@
#!/bin/bash
norbitals=26
nelectrons=14
xcut=8.0
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
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
F2_cc-pvdz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=26
nelectrons=14
xcut=8.0
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

2
F2_cc-pvdz/xe.gnu
View File

@ -51,7 +51,7 @@ 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 "Equilibrium distance ({\305})"
###################################################################################

35
H2O_cc-pvdz/compute_NPE.pl
View File

@ -7,28 +7,44 @@ use List::Util qw(min max);
my $case = $ARGV[0];
my $xcut = $ARGV[1];
my(@files,@index,$outfile);
my(@files,@index,$detfile,$outfile);
if($case==1){
@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_CIo.dat";
}
elsif($case==2){
@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_ooCIo.dat";
}
elsif($case==3){
@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_CI.dat";
}
elsif($case==4){
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
@index = qw( 0 1 2 3);
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_ooCI.dat";
}
elsif($case==5){
@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_CIs.dat";
}
elsif($case==6){
@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_ooCIs.dat";
}
else{
print "case variable not recognized \n";
die;
@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!;
}
close(Fi);
my(@index2,@det);
my $k=0;
open(Fi, '<', $detfile) or die $!;
while(<Fi>){
my @line = split( /\s+/, $_ );
$index2[$k] = $line[0];
$det[$k] = $line[1];
$k++;
}
close(Fi);
if(-e $outfile){unlink $outfile};
open(Fo, '>>', $outfile) or die $!;
@ -88,7 +115,7 @@ close(Fi);
if($x==$xcut){
my $npe = $maxy - $miny;
my $closeness = $maxy + $miny;
print Fo "$index[$j] $npe $closeness $maxy $miny \n";
print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n";
}
# }

227
H2O_cc-pvdz/fit_eq.gnu
View File

@ -23,15 +23,17 @@ set yrange[-76.30:-75.60]
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 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 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)'
@ -57,6 +59,11 @@ 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
# function for fitting
@ -64,7 +71,7 @@ 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=2.0; xe0=STATS_pos_min_y; C0=STATS_min_y
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
@ -74,7 +81,7 @@ 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=2.0; xe1=STATS_pos_min_y; C1=STATS_min_y
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
@ -84,7 +91,7 @@ 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=2.0; xe2=STATS_pos_min_y; C2=STATS_min_y
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
@ -94,7 +101,7 @@ 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=2.0; xe3=STATS_pos_min_y; C3=STATS_min_y
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
@ -104,194 +111,254 @@ 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=2.0; xe4=STATS_pos_min_y; C4=STATS_min_y
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_CIo1.dat'
filename='pes_s0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a5=2.0; xe5=STATS_pos_min_y; C5=STATS_min_y
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_CIo1.5.dat'
filename='pes_s2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a6=2.0; xe6=STATS_pos_min_y; C6=STATS_min_y
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_CIo2.dat'
filename='pes_s4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a7=2.0; xe7=STATS_pos_min_y; C7=STATS_min_y
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_CIo2.5.dat'
filename='pes_CIo1.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a8=2.0; xe8=STATS_pos_min_y; C8=STATS_min_y
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_CIo3.dat'
filename='pes_CIo1.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a9=2.0; xe9=STATS_pos_min_y; C9=STATS_min_y
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_CIo3.5.dat'
filename='pes_CIo2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a10=2.0; xe10=STATS_pos_min_y; C10=STATS_min_y
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_CIo4.dat'
filename='pes_CIo2.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a11=2.0; xe11=STATS_pos_min_y; C11=STATS_min_y
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_ooCISD.dat'
filename='pes_CIo3.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a12=2.0; xe12=STATS_pos_min_y; C12=STATS_min_y
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_ooCISDT.dat'
filename='pes_CIo3.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a13=2.0; xe13=STATS_pos_min_y; C13=STATS_min_y
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_ooCIo1.dat'
filename='pes_CIo4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a14=2.0; xe14=STATS_pos_min_y; C14=STATS_min_y
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_ooCIo1.5.dat'
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=2.0; xe15=STATS_pos_min_y; C15=STATS_min_y
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_ooCIo2.dat'
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=2.0; xe16=STATS_pos_min_y; C16=STATS_min_y
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_ooCIo2.5.dat'
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=2.0; xe17=STATS_pos_min_y; C17=STATS_min_y
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_ooCIo3.dat'
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=2.0; xe18=STATS_pos_min_y; C18=STATS_min_y
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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
}
###################################################################################
###################################################################################
# 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_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_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 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
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_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
###################################################################################
###################################################################################

330
H2O_cc-pvdz/fit_eq.sh
View File

@ -1,5 +1,7 @@
#!/bin/bash
#######################################################################
if [ -f "fit.log" ]; then
rm "fit.log"
fi
@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
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/ooCISD /g' |
sed 's/a16/ooCISDT /g' |
sed 's/a17/ooCIs0 /g' |
sed 's/a18/ooCIs2 /g' |
sed 's/a19/ooCIo1 /g' |
sed 's/a20/ooCIo1.5 /g' |
sed 's/a21/ooCIo2 /g' |
sed 's/a22/ooCIo2.5 /g' |
sed 's/a23/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
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/ooCISD /g' |
sed 's/D16/ooCISDT /g' |
sed 's/D17/ooCIs0 /g' |
sed 's/D18/ooCIs2 /g' |
sed 's/D19/ooCIo1 /g' |
sed 's/D20/ooCIo1.5 /g' |
sed 's/D21/ooCIo2 /g' |
sed 's/D22/ooCIo2.5 /g' |
sed 's/D23/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 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.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 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat
grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat
grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat
grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat
grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat
grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat
grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.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 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat
grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat
grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat
grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat
grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat
grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat
grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.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 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
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/1.0E8 /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 /hfCIo1 /g' |
sed 's/xe6 /hfCIo1.5 /g' |
sed 's/xe7 /hfCIo2 /g' |
sed 's/xe8 /hfCIo2.5 /g' |
sed 's/xe9 /hfCIo3 /g' |
sed 's/xe10/hfCIo3.5 /g' |
sed 's/xe11/hfCIo4 /g' |
sed 's/xe12/ooCISD /g' |
sed 's/xe13/ooCISDT /g' |
sed 's/xe14/ooCIo1 /g' |
sed 's/xe15/ooCIo1.5 /g' |
sed 's/xe16/ooCIo2 /g' |
sed 's/xe17/ooCIo2.5 /g' |
sed 's/xe18/ooCIo3 /g' > xe.dat
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/ooCISD /g' |
sed 's/xe16/ooCISDT /g' |
sed 's/xe17/ooCIs0 /g' |
sed 's/xe18/ooCIs2 /g' |
sed 's/xe19/ooCIo1 /g' |
sed 's/xe20/ooCIo1.5 /g' |
sed 's/xe21/ooCIo2 /g' |
sed 's/xe22/ooCIo2.5 /g' |
sed 's/xe23/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 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat
grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat
grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat
grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat
grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat
grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E8 /g' >> det_xe_FCI.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat
grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat
grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.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' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat
grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat
grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat
grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat
grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.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 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat
grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat
grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.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
#######################################################################

38
H2O_cc-pvdz/force.gnu
View File

@ -12,16 +12,18 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e7]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
# VIEW 1:
set yrange[3.80:4.50]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.10
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -38,29 +40,33 @@ set multiplot layout 1,2 rowsfirst \
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" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 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 "Force constant (Hartree/{\305}^{2})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
'det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
'det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
'det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
'det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 13 notitle, \
'det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 18 notitle, \
'det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 14 notitle
###################################################################################
###################################################################################

32
H2O_cc-pvdz/pes_s4.dat
View File

@ -14,3 +14,35 @@
1.4 -76.08918242
1.5 -76.05088557
1.6 -76.01689114
1.7 -75.98762820
1.8 -75.96324979
1.9 -75.94357480
2.0 -75.92807268
2.1 -75.91135916
2.2 -75.88904482
2.3 -75.87241019
2.4 -75.86013898
2.5 -75.85111137
2.6 -75.84451234
2.7 -75.83972844
2.8 -75.83631659
2.9 -75.83395541
3.0 -75.83234282
3.1 -75.83118682
3.2 -75.83030867
3.3 -75.82963767
3.4 -75.82913489
3.5 -75.82876646
3.6 -75.82850125
3.7 -75.82831128
3.8 -75.82817684
3.9 -75.82808088
4.0 -75.82801270
4.5 -75.82787572
5.0 -75.82785265
5.5 -75.82784906
6.0 -75.82784819
6.5 -75.82784791
7.0 -75.82784756
7.5 -75.82289841
8.0 -75.82289358

63
H2O_cc-pvdz/plot_closeness.gnu Normal file
View File

@ -0,0 +1,63 @@
#!/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-3:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.80]
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
H2O_cc-pvdz/plot_closeness.sh Executable file
View File

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

49
H2O_cc-pvdz/plot_stat.gnu
View File

@ -6,20 +6,24 @@ set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_stat.eps'
set format y "10^{%T}"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set yrange[1e-3:1]
#set yrange[1e-3:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.35]
###################################################################################
###################################################################################
set xtics 1
set xrange[1:1e7]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
set logscale y
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -33,19 +37,30 @@ 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 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 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 'Computational scaling'
set xlabel 'Number of determinants'
set ylabel 'Nonparallelity error (Hartree)'
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
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 1:($2) w lp ls 13 notitle, \
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
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
H2O_cc-pvdz/plot_stat.sh
View File

@ -1,10 +1,5 @@
#!/bin/bash
./compute_NPE.pl 1 7.0
./compute_NPE.pl 2 7.0
./compute_NPE.pl 3 7.0
./compute_NPE.pl 4 7.0
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
H2O_cc-pvdz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=19
nelectrons=8
xcut=7.0
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

42
H2O_cc-pvdz/xe.gnu
View File

@ -12,16 +12,18 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e7]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
# VIEW 1:
set yrange[0.94:0.97]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.01
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -35,24 +37,27 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 "Equilibrium distance ({\305})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_CI.dat' w lp ls 3 notitle, \
'xe_CIo.dat' w lp ls 4 notitle#, \
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
@ -60,9 +65,10 @@ unset ylabel
unset label
set format y ""
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_ooCI.dat' w lp ls 13 notitle, \
'xe_ooCIo.dat' w lp ls 14 notitle
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
###################################################################################
###################################################################################

35
H4_cc-pvdz/compute_NPE.pl
View File

@ -7,28 +7,44 @@ use List::Util qw(min max);
my $case = $ARGV[0];
my $xcut = $ARGV[1];
my(@files,@index,$outfile);
my(@files,@index,$detfile,$outfile);
if($case==1){
@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_CIo.dat";
}
elsif($case==2){
@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_ooCIo.dat";
}
elsif($case==3){
@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_CI.dat";
}
elsif($case==4){
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
@index = qw( 0 1 2 3);
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_ooCI.dat";
}
elsif($case==5){
@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_CIs.dat";
}
elsif($case==6){
@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_ooCIs.dat";
}
else{
print "case variable not recognized \n";
die;
@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!;
}
close(Fi);
my(@index2,@det);
my $k=0;
open(Fi, '<', $detfile) or die $!;
while(<Fi>){
my @line = split( /\s+/, $_ );
$index2[$k] = $line[0];
$det[$k] = $line[1];
$k++;
}
close(Fi);
if(-e $outfile){unlink $outfile};
open(Fo, '>>', $outfile) or die $!;
@ -88,7 +115,7 @@ close(Fi);
if($x==$xcut){
my $npe = $maxy - $miny;
my $closeness = $maxy + $miny;
print Fo "$index[$j] $npe $closeness $maxy $miny \n";
print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n";
}
# }

191
H4_cc-pvdz/fit_eq.gnu
View File

@ -27,17 +27,19 @@ set yrange[-2.3:-1.7]
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 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 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 (a_{0})"
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
# check if file exists
@ -61,6 +63,11 @@ 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
# function for fitting
@ -115,7 +122,7 @@ 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_CIo1.dat'
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
@ -125,7 +132,7 @@ 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_CIo1.5.dat'
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
@ -135,7 +142,7 @@ 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_CIo2.dat'
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
@ -145,7 +152,7 @@ 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_CIo2.5.dat'
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
@ -155,7 +162,7 @@ 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_CIo3.dat'
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
@ -165,7 +172,7 @@ 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_CIo3.5.dat'
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
@ -175,7 +182,7 @@ 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_CIo4.dat'
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
@ -185,7 +192,7 @@ 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_ooCISD.dat'
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
@ -195,7 +202,7 @@ 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_ooCISDT.dat'
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
@ -205,7 +212,7 @@ 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_ooCIo1.dat'
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
@ -215,7 +222,7 @@ 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_ooCIo1.5.dat'
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
@ -225,7 +232,7 @@ 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_ooCIo2.dat'
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
@ -235,7 +242,7 @@ 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_ooCIo2.5.dat'
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
@ -245,7 +252,7 @@ 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_ooCIo3.dat'
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
@ -254,48 +261,108 @@ 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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
}
###################################################################################
###################################################################################
# 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_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_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 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
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_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
###################################################################################
###################################################################################

330
H4_cc-pvdz/fit_eq.sh
View File

@ -1,5 +1,7 @@
#!/bin/bash
#######################################################################
if [ -f "fit.log" ]; then
rm "fit.log"
fi
@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
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/ooCISD /g' |
sed 's/a16/ooCISDT /g' |
sed 's/a17/ooCIs0 /g' |
sed 's/a18/ooCIs2 /g' |
sed 's/a19/ooCIo1 /g' |
sed 's/a20/ooCIo1.5 /g' |
sed 's/a21/ooCIo2 /g' |
sed 's/a22/ooCIo2.5 /g' |
sed 's/a23/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
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/ooCISD /g' |
sed 's/D16/ooCISDT /g' |
sed 's/D17/ooCIs0 /g' |
sed 's/D18/ooCIs2 /g' |
sed 's/D19/ooCIo1 /g' |
sed 's/D20/ooCIo1.5 /g' |
sed 's/D21/ooCIo2 /g' |
sed 's/D22/ooCIo2.5 /g' |
sed 's/D23/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 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.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 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat
grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat
grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat
grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat
grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat
grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat
grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.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 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat
grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat
grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat
grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat
grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat
grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat
grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.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 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
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/1.0E6 /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 /hfCIo1 /g' |
sed 's/xe6 /hfCIo1.5 /g' |
sed 's/xe7 /hfCIo2 /g' |
sed 's/xe8 /hfCIo2.5 /g' |
sed 's/xe9 /hfCIo3 /g' |
sed 's/xe10/hfCIo3.5 /g' |
sed 's/xe11/hfCIo4 /g' |
sed 's/xe12/ooCISD /g' |
sed 's/xe13/ooCISDT /g' |
sed 's/xe14/ooCIo1 /g' |
sed 's/xe15/ooCIo1.5 /g' |
sed 's/xe16/ooCIo2 /g' |
sed 's/xe17/ooCIo2.5 /g' |
sed 's/xe18/ooCIo3 /g' > xe.dat
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/ooCISD /g' |
sed 's/xe16/ooCISDT /g' |
sed 's/xe17/ooCIs0 /g' |
sed 's/xe18/ooCIs2 /g' |
sed 's/xe19/ooCIo1 /g' |
sed 's/xe20/ooCIo1.5 /g' |
sed 's/xe21/ooCIo2 /g' |
sed 's/xe22/ooCIo2.5 /g' |
sed 's/xe23/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 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat
grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat
grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat
grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat
grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat
grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E6 /g' >> det_xe_FCI.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat
grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat
grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.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' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat
grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat
grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat
grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat
grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.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 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat
grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat
grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.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
#######################################################################

40
H4_cc-pvdz/force.gnu
View File

@ -12,16 +12,18 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e5]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
# VIEW 1:
set yrange[0.60:0.68]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.02
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -38,29 +40,33 @@ set multiplot layout 1,2 rowsfirst \
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" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 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 ylabel "Force constant (Hartree/a_{0}^2)"
set xlabel 'Number of determinants'
set ylabel "Force constant (Hartree/{\305}^{2})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
'det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
'det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
'det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
'det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 13 notitle, \
'det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 18 notitle, \
'det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 14 notitle
###################################################################################
###################################################################################

65
H4_cc-pvdz/plot_closeness.gnu Normal file
View File

@ -0,0 +1,65 @@
#!/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 xrange[-0.1:4.1]
#set yrange[1e-4:1]
#set logscale y
#set format y "10^{%T}"
#set yrange[0:1]
set yrange[0:0.6]
set xrange[1:1e5]
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
H4_cc-pvdz/plot_closeness.sh Executable file
View File

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

51
H4_cc-pvdz/plot_stat.gnu
View File

@ -6,20 +6,26 @@ set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_stat.eps'
set format y "10^{%T}"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set yrange[1e-4:1]
#set xrange[-0.1:4.1]
#set yrange[1e-4:1]
#set logscale y
#set format y "10^{%T}"
#set yrange[0:1]
set yrange[0:0.5]
###################################################################################
###################################################################################
set xtics 1
set xrange[1:1e5]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
set logscale y
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -33,19 +39,30 @@ 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 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 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 'Computational scaling'
set xlabel 'Number of determinants'
set ylabel 'Nonparallelity error (Hartree)'
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
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 1:($2) w lp ls 13 notitle, \
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
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
H4_cc-pvdz/plot_stat.sh
View File

@ -1,10 +1,5 @@
#!/bin/bash
./compute_NPE.pl 1 10.0
./compute_NPE.pl 2 10.0
./compute_NPE.pl 3 10.0
./compute_NPE.pl 4 10.0
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
H4_cc-pvdz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=20
nelectrons=4
xcut=10.0
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

46
H4_cc-pvdz/xe.gnu
View File

@ -12,16 +12,18 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e5]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
# VIEW 1:
set yrange[1.67:1.71]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.01
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -35,32 +37,38 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 ylabel "Equilibrium distance (a_{0})"
set xlabel 'Number of determinants'
set ylabel "Equilibrium distance ({\305})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_CI.dat' w lp ls 3 notitle, \
'xe_CIo.dat' w lp ls 4 notitle
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 'xe_FCI.dat' w l ls 2 notitle, \
'xe_ooCI.dat' w lp ls 13 notitle, \
'xe_ooCIo.dat' w lp ls 14 notitle
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
###################################################################################
###################################################################################

191
H8_cc-pvdz/fit_eq.gnu
View File

@ -25,17 +25,19 @@ set yrange[-4.6:-3.0]
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 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 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 (a_{0})"
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
# check if file exists
@ -59,6 +61,11 @@ 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
# function for fitting
@ -113,7 +120,7 @@ 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_CIo1.dat'
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
@ -123,7 +130,7 @@ 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_CIo1.5.dat'
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
@ -133,7 +140,7 @@ 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_CIo2.dat'
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
@ -143,7 +150,7 @@ 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_CIo2.5.dat'
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
@ -153,7 +160,7 @@ 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_CIo3.dat'
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
@ -163,7 +170,7 @@ 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_CIo3.5.dat'
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
@ -173,7 +180,7 @@ 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_CIo4.dat'
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
@ -183,7 +190,7 @@ 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_ooCISD.dat'
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
@ -193,7 +200,7 @@ 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_ooCISDT.dat'
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
@ -203,7 +210,7 @@ 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_ooCIo1.dat'
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
@ -213,7 +220,7 @@ 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_ooCIo1.5.dat'
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
@ -223,7 +230,7 @@ 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_ooCIo2.dat'
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
@ -233,7 +240,7 @@ 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_ooCIo2.5.dat'
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
@ -243,7 +250,7 @@ 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_ooCIo3.dat'
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
@ -252,48 +259,108 @@ 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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
}
###################################################################################
###################################################################################
# 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_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_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 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
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_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
###################################################################################
###################################################################################

330
H8_cc-pvdz/fit_eq.sh
View File

@ -1,5 +1,7 @@
#!/bin/bash
#######################################################################
if [ -f "fit.log" ]; then
rm "fit.log"
fi
@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
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/ooCISD /g' |
sed 's/a16/ooCISDT /g' |
sed 's/a17/ooCIs0 /g' |
sed 's/a18/ooCIs2 /g' |
sed 's/a19/ooCIo1 /g' |
sed 's/a20/ooCIo1.5 /g' |
sed 's/a21/ooCIo2 /g' |
sed 's/a22/ooCIo2.5 /g' |
sed 's/a23/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
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/ooCISD /g' |
sed 's/D16/ooCISDT /g' |
sed 's/D17/ooCIs0 /g' |
sed 's/D18/ooCIs2 /g' |
sed 's/D19/ooCIo1 /g' |
sed 's/D20/ooCIo1.5 /g' |
sed 's/D21/ooCIo2 /g' |
sed 's/D22/ooCIo2.5 /g' |
sed 's/D23/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 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.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 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat
grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat
grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat
grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat
grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat
grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat
grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.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 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat
grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat
grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat
grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat
grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat
grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat
grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.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 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
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 /hfCIo1 /g' |
sed 's/xe6 /hfCIo1.5 /g' |
sed 's/xe7 /hfCIo2 /g' |
sed 's/xe8 /hfCIo2.5 /g' |
sed 's/xe9 /hfCIo3 /g' |
sed 's/xe10/hfCIo3.5 /g' |
sed 's/xe11/hfCIo4 /g' |
sed 's/xe12/ooCISD /g' |
sed 's/xe13/ooCISDT /g' |
sed 's/xe14/ooCIo1 /g' |
sed 's/xe15/ooCIo1.5 /g' |
sed 's/xe16/ooCIo2 /g' |
sed 's/xe17/ooCIo2.5 /g' |
sed 's/xe18/ooCIo3 /g' > xe.dat
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/ooCISD /g' |
sed 's/xe16/ooCISDT /g' |
sed 's/xe17/ooCIs0 /g' |
sed 's/xe18/ooCIs2 /g' |
sed 's/xe19/ooCIo1 /g' |
sed 's/xe20/ooCIo1.5 /g' |
sed 's/xe21/ooCIo2 /g' |
sed 's/xe22/ooCIo2.5 /g' |
sed 's/xe23/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 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat
grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat
grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat
grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat
grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat
grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.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' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat
grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat
grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.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' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat
grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat
grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat
grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat
grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.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 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat
grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat
grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.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
#######################################################################

40
H8_cc-pvdz/force.gnu
View File

@ -12,17 +12,19 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
set xtics 10**3
set mxtics 1
# VIEW 1:
set yrange[1.10:1.30]
set yrange[1.14:1.30]
set format y "%.2f"
set ytics 0.02
###################################################################################
###################################################################################
set xtics 1
set ytics 0.05
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
@ -38,29 +40,33 @@ set multiplot layout 1,2 rowsfirst \
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" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 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 ylabel "Force constant (Hartree/a_{0}^2)"
set xlabel 'Number of determinants'
set ylabel "Force constant (Hartree/{\305}^{2})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle
plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
'det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \
'det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \
'det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle
plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \
'det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 13 notitle, \
'det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 18 notitle, \
'det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 14 notitle
###################################################################################
###################################################################################

2
H8_cc-pvdz/pes_CISDTQ.dat
View File

@ -48,7 +48,7 @@
5.1 -3.93578183
5.2 -3.90289429
5.3 -3.93837535
5.4 -3.88882183
5.4 -3.93790329
5.5 -3.87997693
5.6 -3.97676976
5.7 -3.89997467

40
H8_cc-pvdz/pes_s4.dat
View File

@ -5,7 +5,7 @@
1.4 -4.34191147
1.5 -4.41586547
1.6 -4.46004749
1.7 -4.48233094
1.7 -4.48231558
1.75 -4.48715045
1.8 -4.48855708
1.85 -4.48703089
@ -21,6 +21,7 @@
2.4 -4.36817757
2.5 -4.33828459
2.6 -4.30810281
2.7 -4.27812156
2.8 -4.24872240
2.9 -4.22020326
3.0 -4.19278779
@ -28,18 +29,45 @@
3.2 -4.14184183
3.3 -4.11848391
3.4 -4.09659788
3.5 -4.07620166
3.6 -4.05730791
3.5 -4.07619836
3.6 -4.05727578
3.7 -4.03980713
3.8 -4.02575079
3.8 -4.02375711
3.9 -4.00909223
4.0 -3.99575555
4.1 -3.98369637
4.2 -3.97287988
4.3 -3.96327552
4.3 -3.96326411
4.4 -3.95479525
4.5 -3.94742562
4.6 -3.94114261
4.6 -3.94107281
4.7 -3.93569372
4.8 -3.93120805
4.9 -3.92751726
5.0 -3.92454302
5.1 -3.92217298
5.2 -3.92032749
5.3 -3.91892985
5.4 -3.91791458
5.5 -3.91724105
5.6 -3.91687225
5.7 -9.16396201
5.8 -3.91674520
5.9 -3.91685786
6.0 -3.91701899
6.1 -3.91720689
6.2 -3.91740882
6.3 -3.91114250
6.4 -3.91782320
6.5 -3.91802734
6.6 -3.91822134
6.7 -3.91841078
6.8 -3.91859201
6.9 -3.91876432
7.0 -3.91892604
7.5 -3.91957879
8.0 -3.92000702
8.5 -3.92037090
9.0 -3.92056201
9.5 -3.92112692
10.0 -3.92042052

63
H8_cc-pvdz/plot_closeness.gnu Normal file
View File

@ -0,0 +1,63 @@
#!/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 xrange[-0.1:4.1]
set yrange[0.0:1.2]
#set logscale y
#set format y "10^{%T}"
set xrange[1:1e10]
set logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 10**3
set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
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
H8_cc-pvdz/plot_closeness.sh Executable file
View File

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

6
H8_cc-pvdz/plot_stat.gnu
View File

@ -11,13 +11,11 @@ set output 'plot_stat.eps'
###################################################################################
# SYSTEM DEPENDENT PART:
#set xrange[-0.1:4.1]
#set yrange[0.0:0.6]
set yrange[0.0:1.0]
#set yrange[1e-1:1]
#set logscale y
#set format y "10^{%T}"
set xrange[1:1e9]
set xrange[1:1e10]
set logscale x
set format x "10^{%T}"
@ -62,7 +60,7 @@ 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
# 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \
#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle

18
H8_cc-pvdz/plot_stat.sh
View File

@ -1,23 +1,5 @@
#!/bin/bash
norbitals=40
nelectrons=8
#xcut=4.9
#xcut=6.0
xcut=10.0
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
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
H8_cc-pvdz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=40
nelectrons=8
xcut=10.0
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

46
H8_cc-pvdz/xe.gnu
View File

@ -12,16 +12,18 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
set xtics 10**3
set mxtics 1
# VIEW 1:
set yrange[1.77:1.81]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.01
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -35,32 +37,38 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 ylabel "Equilibrium distance (a_{0})"
set xlabel 'Number of determinants'
set ylabel "Equilibrium distance ({\305})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_CI.dat' w lp ls 3 notitle, \
'xe_CIo.dat' w lp ls 4 notitle
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 'xe_FCI.dat' w l ls 2 notitle, \
'xe_ooCI.dat' w lp ls 13 notitle, \
'xe_ooCIo.dat' w lp ls 14 notitle
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
###################################################################################
###################################################################################

35
HF_cc-pvdz/compute_NPE.pl
View File

@ -7,28 +7,44 @@ use List::Util qw(min max);
my $case = $ARGV[0];
my $xcut = $ARGV[1];
my(@files,@index,$outfile);
my(@files,@index,$detfile,$outfile);
if($case==1){
@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_CIo.dat";
}
elsif($case==2){
@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_ooCIo.dat";
}
elsif($case==3){
@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_CI.dat";
}
elsif($case==4){
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
@index = qw( 0 1 2 3);
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_ooCI.dat";
}
elsif($case==5){
@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_CIs.dat";
}
elsif($case==6){
@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_ooCIs.dat";
}
else{
print "case variable not recognized \n";
die;
@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!;
}
close(Fi);
my(@index2,@det);
my $k=0;
open(Fi, '<', $detfile) or die $!;
while(<Fi>){
my @line = split( /\s+/, $_ );
$index2[$k] = $line[0];
$det[$k] = $line[1];
$k++;
}
close(Fi);
if(-e $outfile){unlink $outfile};
open(Fo, '>>', $outfile) or die $!;
@ -88,7 +115,7 @@ close(Fi);
if($x==$xcut){
my $npe = $maxy - $miny;
my $closeness = $maxy + $miny;
print Fo "$index[$j] $npe $closeness $maxy $miny \n";
print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n";
}
# }

189
HF_cc-pvdz/fit_eq.gnu
View File

@ -24,15 +24,17 @@ set yrange[-100.25:-99.85]
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 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 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)'
@ -58,6 +60,11 @@ 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
# function for fitting
@ -112,7 +119,7 @@ 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_CIo1.dat'
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
@ -122,7 +129,7 @@ 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_CIo1.5.dat'
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
@ -132,7 +139,7 @@ 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_CIo2.dat'
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
@ -142,7 +149,7 @@ 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_CIo2.5.dat'
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
@ -152,7 +159,7 @@ 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_CIo3.dat'
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
@ -162,7 +169,7 @@ 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_CIo3.5.dat'
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
@ -172,7 +179,7 @@ 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_CIo4.dat'
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
@ -182,7 +189,7 @@ 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_ooCISD.dat'
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
@ -192,7 +199,7 @@ 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_ooCISDT.dat'
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
@ -202,7 +209,7 @@ 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_ooCIo1.dat'
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
@ -212,7 +219,7 @@ 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_ooCIo1.5.dat'
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
@ -222,7 +229,7 @@ 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_ooCIo2.dat'
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
@ -232,7 +239,7 @@ 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_ooCIo2.5.dat'
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
@ -242,7 +249,7 @@ 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_ooCIo3.dat'
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
@ -251,48 +258,108 @@ 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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
}
###################################################################################
###################################################################################
# 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_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_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 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
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_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
###################################################################################
###################################################################################

330
HF_cc-pvdz/fit_eq.sh
View File

@ -1,5 +1,7 @@
#!/bin/bash
#######################################################################
if [ -f "fit.log" ]; then
rm "fit.log"
fi
@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
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/ooCISD /g' |
sed 's/a16/ooCISDT /g' |
sed 's/a17/ooCIs0 /g' |
sed 's/a18/ooCIs2 /g' |
sed 's/a19/ooCIo1 /g' |
sed 's/a20/ooCIo1.5 /g' |
sed 's/a21/ooCIo2 /g' |
sed 's/a22/ooCIo2.5 /g' |
sed 's/a23/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
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/ooCISD /g' |
sed 's/D16/ooCISDT /g' |
sed 's/D17/ooCIs0 /g' |
sed 's/D18/ooCIs2 /g' |
sed 's/D19/ooCIo1 /g' |
sed 's/D20/ooCIo1.5 /g' |
sed 's/D21/ooCIo2 /g' |
sed 's/D22/ooCIo2.5 /g' |
sed 's/D23/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 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.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 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat
grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat
grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat
grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat
grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat
grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat
grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.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 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat
grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat
grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat
grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat
grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat
grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat
grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.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 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
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 /hfCIo1 /g' |
sed 's/xe6 /hfCIo1.5 /g' |
sed 's/xe7 /hfCIo2 /g' |
sed 's/xe8 /hfCIo2.5 /g' |
sed 's/xe9 /hfCIo3 /g' |
sed 's/xe10/hfCIo3.5 /g' |
sed 's/xe11/hfCIo4 /g' |
sed 's/xe12/ooCISD /g' |
sed 's/xe13/ooCISDT /g' |
sed 's/xe14/ooCIo1 /g' |
sed 's/xe15/ooCIo1.5 /g' |
sed 's/xe16/ooCIo2 /g' |
sed 's/xe17/ooCIo2.5 /g' |
sed 's/xe18/ooCIo3 /g' > xe.dat
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/ooCISD /g' |
sed 's/xe16/ooCISDT /g' |
sed 's/xe17/ooCIs0 /g' |
sed 's/xe18/ooCIs2 /g' |
sed 's/xe19/ooCIo1 /g' |
sed 's/xe20/ooCIo1.5 /g' |
sed 's/xe21/ooCIo2 /g' |
sed 's/xe22/ooCIo2.5 /g' |
sed 's/xe23/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 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat
grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat
grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat
grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat
grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat
grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.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' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat
grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat
grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.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' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat
grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat
grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat
grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat
grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.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 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat
grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat
grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.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
#######################################################################

51
HF_cc-pvdz/freq.gnu
View File

@ -12,16 +12,23 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
#set xrange[-0.1:4.1]
#set xtics 1
# VIEW 1:
set yrange[4100:4700]
set yrange[4000:4700]
set ytics 100
mass1=1.0078250321
mass2=18.9984032
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
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
@ -35,15 +42,17 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
@ -53,8 +62,6 @@ amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mass1=1.0078250321
mass2=18.9984032
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
@ -64,17 +71,19 @@ fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle
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 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle
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
###################################################################################
###################################################################################

51
HF_cc-pvdz/plot_close.gnu
View File

@ -1,51 +0,0 @@
#!/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_close.eps'
set format y "10^{%T}"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set yrange[1e-4:1]
###################################################################################
###################################################################################
set xtics 1
set mxtics 2
set logscale y
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 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 xlabel 'Computational scaling'
set ylabel 'Nonparallelity error (Hartree)'
plot 'stat_CI.dat' u 1:($3) w lp ls 3 notitle, \
'stat_CIo.dat' u 1:($3) w lp ls 4 notitle
unset ylabel
unset label
plot 'stat_ooCI.dat' u 1:($3) w lp ls 13 notitle, \
'stat_ooCIo.dat' u 1:($3) w lp ls 14 notitle

10
HF_cc-pvdz/plot_close.sh
View File

@ -1,10 +0,0 @@
#!/bin/bash
./compute_NPE.pl 1 6.0
./compute_NPE.pl 2 6.0
./compute_NPE.pl 3 6.0
./compute_NPE.pl 4 6.0
gnuplot plot_close.gnu
epspdf plot_close.eps
okular plot_close.pdf

64
HF_cc-pvdz/plot_closeness.gnu Normal file
View File

@ -0,0 +1,64 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_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-pvdz/plot_closeness.sh Executable file
View File

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

1
HF_cc-pvdz/plot_error.gnu
View File

@ -77,6 +77,7 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 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, \

1
HF_cc-pvdz/plot_pes.gnu
View File

@ -131,6 +131,7 @@ plot 'pes_rhf.dat' w l ls 1 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, \

49
HF_cc-pvdz/plot_stat.gnu
View File

@ -6,20 +6,24 @@ set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_stat.eps'
set format y "10^{%T}"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set yrange[1e-4:1]
#set yrange[1e-4:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.3]
set ytics 0.10
###################################################################################
###################################################################################
set xtics 1
set xrange[1:1e7]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
set logscale y
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -33,19 +37,30 @@ 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 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 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 'Computational scaling'
set xlabel 'Number of determinants'
set ylabel 'Nonparallelity error (Hartree)'
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
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 1:($2) w lp ls 13 notitle, \
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
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-pvdz/plot_stat.sh
View File

@ -1,10 +1,5 @@
#!/bin/bash
./compute_NPE.pl 1 6.0
./compute_NPE.pl 2 6.0
./compute_NPE.pl 3 6.0
./compute_NPE.pl 4 6.0
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
HF_cc-pvdz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=18
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

44
HF_cc-pvdz/xe.gnu
View File

@ -12,16 +12,18 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e7]
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 xtics 1
set ytics 0.01
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -35,32 +37,38 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 "Equilibrium distance ({\305})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_CI.dat' w lp ls 3 notitle, \
'xe_CIo.dat' w lp ls 4 notitle
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 'xe_FCI.dat' w l ls 2 notitle, \
'xe_ooCI.dat' w lp ls 13 notitle, \
'xe_ooCIo.dat' w lp ls 14 notitle
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
###################################################################################
###################################################################################

58
N2_cc-pvdz/fit_eq.sh
View File

@ -69,6 +69,7 @@ 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
@ -82,6 +83,7 @@ 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 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat
@ -95,6 +97,7 @@ grep 'a23 ' a0.dat | sed 's/a23/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
@ -108,6 +111,7 @@ 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 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat
@ -120,6 +124,7 @@ grep 'D23 ' D0.dat | sed 's/D23/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
@ -133,6 +138,7 @@ if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.
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 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
@ -145,18 +151,18 @@ if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.
paste det.dat a.dat D.dat > det_aD.dat
grep 'FCI' det_aD.dat | sed 's/FCI/0 /g' > det_aD_FCI.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 'RHF' det_aD.dat | sed 's/RHF/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 '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 'RHF' det_aD.dat | sed 's/RHF/1 /g' >> det_aD_ooCI.dat
grep 'ooCISD ' det_aD.dat | sed 's/ooCISD/2 /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
@ -213,20 +219,48 @@ grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/xe22/ooCIo2.5 /g' |
sed 's/xe23/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 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'FCI' det_xe.dat | sed 's/FCI/0 /g' > det_xe_FCI.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 'RHF' det_xe.dat | sed 's/RHF/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 '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 'RHF' det_xe.dat | sed 's/RHF/1 /g' >> det_xe_ooCI.dat
grep 'ooCISD ' det_xe.dat | sed 's/ooCISD/2 /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

2
N2_cc-pvdz/freq.gnu
View File

@ -50,7 +50,7 @@ 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 "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"

12
N2_cc-pvdz/pes_ooCIs2.dat
View File

@ -1,15 +1,17 @@
0.7 -107.75293455
0.7 -107.75310323
0.75 -108.22652505
0.8 -108.56215206
0.85 -108.74598631
0.9 -108.95404331
0.9 -108.95472042
0.95 -109.05561068
1.0 -109.11689475
1.05 -109.14908622
1.1 -109.15934090
1.15 -109.15302204
1.1 -109.15937736
1.15 -109.15302205
1.2 -109.14008454
1.3 -109.02341803
1.4 -108.96792865
1.5 -108.91488200
1.5 -108.91488686
1.6 -108.87965670
1.7 -108.88504368
1.8 -108.79981923

64
N2_cc-pvdz/plot_closeness.gnu Normal file
View File

@ -0,0 +1,64 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-2:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:1.4]
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 10**3
set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
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
N2_cc-pvdz/plot_closeness.sh Executable file
View File

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

10
N2_cc-pvdz/plot_stat.gnu
View File

@ -10,12 +10,10 @@ set output 'plot_stat.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set xrange[-0.1:4.1]
set yrange[1e-2:1]
#set yrange[1e-2:2]
#set yrange[1e-1:1]
set logscale y
#set yrange[1e-2:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:1]
set xrange[1:1e9]
set logscale x
@ -62,7 +60,7 @@ 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
# 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \
#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle

16
N2_cc-pvdz/plot_stat.sh
View File

@ -1,21 +1,5 @@
#!/bin/bash
norbitals=26
nelectrons=10
xcut=4.0
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
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
N2_cc-pvdz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=26
nelectrons=10
xcut=4.0
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

10
N2_cc-pvdz/xe.gnu
View File

@ -12,9 +12,6 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xtics 1
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
@ -24,10 +21,9 @@ set mxtics 1
# VIEW 1:
set yrange[1.07:1.13]
set format y "%.2f"
###################################################################################
###################################################################################
set ytics 0.01
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -51,7 +47,7 @@ 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 "Equilibrium distance ({\305})"
###################################################################################

35
ethylene_cc-pvdz/compute_NPE.pl
View File

@ -7,28 +7,44 @@ use List::Util qw(min max);
my $case = $ARGV[0];
my $xcut = $ARGV[1];
my(@files,@index,$outfile);
my(@files,@index,$detfile,$outfile);
if($case==1){
@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_CIo.dat";
}
elsif($case==2){
@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat);
@index = qw( 0 1 1.5 2 2.5 3 3.5 4);
$detfile = "det_CIo.dat";
$outfile = "stat_ooCIo.dat";
}
elsif($case==3){
@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_CI.dat";
}
elsif($case==4){
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
@index = qw( 0 1 2 3);
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat);
@index = qw( 0 1 2 3 4);
$detfile = "det_CI.dat";
$outfile = "stat_ooCI.dat";
}
elsif($case==5){
@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_CIs.dat";
}
elsif($case==6){
@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat);
@index = qw( 0 2 4);
$detfile = "det_CIs.dat";
$outfile = "stat_ooCIs.dat";
}
else{
print "case variable not recognized \n";
die;
@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!;
}
close(Fi);
my(@index2,@det);
my $k=0;
open(Fi, '<', $detfile) or die $!;
while(<Fi>){
my @line = split( /\s+/, $_ );
$index2[$k] = $line[0];
$det[$k] = $line[1];
$k++;
}
close(Fi);
if(-e $outfile){unlink $outfile};
open(Fo, '>>', $outfile) or die $!;
@ -88,7 +115,7 @@ close(Fi);
if($x==$xcut){
my $npe = $maxy - $miny;
my $closeness = $maxy + $miny;
print Fo "$index[$j] $npe $closeness $maxy $miny \n";
print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n";
}
# }

189
ethylene_cc-pvdz/fit_eq.gnu
View File

@ -23,15 +23,17 @@ set yrange[-78.40:-77.7]
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 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 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)'
@ -57,6 +59,11 @@ 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
# function for fitting
@ -111,7 +118,7 @@ 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_CIo1.dat'
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
@ -121,7 +128,7 @@ 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_CIo1.5.dat'
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
@ -131,7 +138,7 @@ 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_CIo2.dat'
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
@ -141,7 +148,7 @@ 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_CIo2.5.dat'
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
@ -151,7 +158,7 @@ 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_CIo3.dat'
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
@ -161,7 +168,7 @@ 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_CIo3.5.dat'
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
@ -171,7 +178,7 @@ 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_CIo4.dat'
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
@ -181,7 +188,7 @@ 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_ooCISD.dat'
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
@ -191,7 +198,7 @@ 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_ooCISDT.dat'
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
@ -201,7 +208,7 @@ 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_ooCIo1.dat'
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
@ -211,7 +218,7 @@ 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_ooCIo1.5.dat'
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
@ -221,7 +228,7 @@ 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_ooCIo2.dat'
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
@ -231,7 +238,7 @@ 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_ooCIo2.5.dat'
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
@ -241,7 +248,7 @@ 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_ooCIo3.dat'
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
@ -250,48 +257,108 @@ 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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
}
###################################################################################
###################################################################################
# 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_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_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 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
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_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
###################################################################################
###################################################################################

330
ethylene_cc-pvdz/fit_eq.sh
View File

@ -1,5 +1,7 @@
#!/bin/bash
#######################################################################
if [ -f "fit.log" ]; then
rm "fit.log"
fi
@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/a2 /hfCISD /g' |
sed 's/a3 /hfCISDT /g' |
sed 's/a4 /hfCISDTQ /g' |
sed 's/a5 /hfCIo1 /g' |
sed 's/a6 /hfCIo1.5 /g' |
sed 's/a7 /hfCIo2 /g' |
sed 's/a8 /hfCIo2.5 /g' |
sed 's/a9 /hfCIo3 /g' |
sed 's/a10/hfCIo3.5 /g' |
sed 's/a11/hfCIo4 /g' |
sed 's/a12/ooCISD /g' |
sed 's/a13/ooCISDT /g' |
sed 's/a14/ooCIo1 /g' |
sed 's/a15/ooCIo1.5 /g' |
sed 's/a16/ooCIo2 /g' |
sed 's/a17/ooCIo2.5 /g' |
sed 's/a18/ooCIo3 /g' > a.dat
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/ooCISD /g' |
sed 's/a16/ooCISDT /g' |
sed 's/a17/ooCIs0 /g' |
sed 's/a18/ooCIs2 /g' |
sed 's/a19/ooCIo1 /g' |
sed 's/a20/ooCIo1.5 /g' |
sed 's/a21/ooCIo2 /g' |
sed 's/a22/ooCIo2.5 /g' |
sed 's/a23/ooCIo3 /g' > a.dat
grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D0 /FCI /g' |
@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 |
sed 's/D2 /hfCISD /g' |
sed 's/D3 /hfCISDT /g' |
sed 's/D4 /hfCISDTQ /g' |
sed 's/D5 /hfCIo1 /g' |
sed 's/D6 /hfCIo1.5 /g' |
sed 's/D7 /hfCIo2 /g' |
sed 's/D8 /hfCIo2.5 /g' |
sed 's/D9 /hfCIo3 /g' |
sed 's/D10/hfCIo3.5 /g' |
sed 's/D11/hfCIo4 /g' |
sed 's/D12/ooCISD /g' |
sed 's/D13/ooCISDT /g' |
sed 's/D14/ooCIo1 /g' |
sed 's/D15/ooCIo1.5 /g' |
sed 's/D16/ooCIo2 /g' |
sed 's/D17/ooCIo2.5 /g' |
sed 's/D18/ooCIo3 /g' > D.dat
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/ooCISD /g' |
sed 's/D16/ooCISDT /g' |
sed 's/D17/ooCIs0 /g' |
sed 's/D18/ooCIs2 /g' |
sed 's/D19/ooCIo1 /g' |
sed 's/D20/ooCIo1.5 /g' |
sed 's/D21/ooCIo2 /g' |
sed 's/D22/ooCIo2.5 /g' |
sed 's/D23/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 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat
grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat
grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat
grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.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 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat
grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat
grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat
grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat
grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat
grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat
grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat
grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat
grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat
grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat
grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat
grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.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 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat
grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat
grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat
grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat
grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat
grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat
grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat
grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat
grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat
grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat
grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat
grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat
grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat
grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat
grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat
grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.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 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat
grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat
grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat
grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat
grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat
grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat
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/1.0E11/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 /hfCIo1 /g' |
sed 's/xe6 /hfCIo1.5 /g' |
sed 's/xe7 /hfCIo2 /g' |
sed 's/xe8 /hfCIo2.5 /g' |
sed 's/xe9 /hfCIo3 /g' |
sed 's/xe10/hfCIo3.5 /g' |
sed 's/xe11/hfCIo4 /g' |
sed 's/xe12/ooCISD /g' |
sed 's/xe13/ooCISDT /g' |
sed 's/xe14/ooCIo1 /g' |
sed 's/xe15/ooCIo1.5 /g' |
sed 's/xe16/ooCIo2 /g' |
sed 's/xe17/ooCIo2.5 /g' |
sed 's/xe18/ooCIo3 /g' > xe.dat
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/ooCISD /g' |
sed 's/xe16/ooCISDT /g' |
sed 's/xe17/ooCIs0 /g' |
sed 's/xe18/ooCIs2 /g' |
sed 's/xe19/ooCIo1 /g' |
sed 's/xe20/ooCIo1.5 /g' |
sed 's/xe21/ooCIo2 /g' |
sed 's/xe22/ooCIo2.5 /g' |
sed 's/xe23/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 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat
grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat
grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat
grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat
grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat
grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat
grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat
grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat
grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat
grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat
grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat
grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat
paste det.dat xe.dat D.dat > det_xe.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat
grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat
grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat
grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E11/g' >> det_xe_FCI.dat
grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat
grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat
grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat
grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.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' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat
grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat
grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat
grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat
grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat
grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat
grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat
grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.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 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat
grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat
grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat
grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat
grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat
grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.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
#######################################################################

49
ethylene_cc-pvdz/freq.gnu
View File

@ -12,16 +12,23 @@ set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
#set xrange[-0.1:4.1]
#set xtics 1
# VIEW 1:
set yrange[780:900]
set ytics 20
mass1=14.0156500642
mass2=14.0156500642
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set xrange[1:1e11]
set logscale x
set format x "10^{%T}"
set xtics 10**3
set mxtics 1
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -35,15 +42,17 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
@ -53,8 +62,6 @@ amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mass1=14.0156500642
mass2=14.0156500642
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
@ -64,17 +71,19 @@ fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \
'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle
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 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \
'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \
'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle
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
###################################################################################
###################################################################################

2
ethylene_cc-pvdz/pes_s2.dat
View File

@ -19,7 +19,7 @@
3.2 -78.04414313
3.3 -78.02831407
3.4 -78.01270731
3.5 -77.99760762
3.5 -77.99759491
3.6 -77.98317690
3.7 -77.96954393
3.8 -77.95669727

48
ethylene_cc-pvdz/pes_s4.dat
View File

@ -6,4 +6,50 @@
2.0 -78.16842060
2.1 -78.23583346
2.2 -78.28167322
2.3 -78.31098264
2.3 -78.31098295
2.4 -78.32768593
2.5 -78.33483657
2.52053 -78.33534608
2.6 -78.33481124
2.7 -78.32947602
2.8 -78.32028545
2.9 -78.30837251
3.0 -78.29461427
3.1 -78.27968186
3.2 -78.26409845
3.3 -78.24825242
3.4 -78.23243327
3.5 -78.21688065
3.6 -78.20181184
3.7 -78.18738822
3.8 -78.17372060
3.9 -78.16084785
4.0 -78.14879120
4.2 -78.12704873
4.4 -78.10835364
4.6 -78.09255631
4.8 -78.07942374
5.0 -78.06869334
5.2 -78.06006108
5.4 -78.05322206
5.6 -78.04786775
5.8 -78.04375495
6.0 -78.04067176
6.2 -78.03835305
6.4 -78.03662931
6.6 -78.03535551
6.8 -78.03441812
7.0 -78.03373601
7.2 -78.03324628
7.4 -78.03289462
7.6 -78.03263584
7.8 -78.03245128
8.0 -78.03231933
9.0 -78.03200566
10.0 -78.03192939
11.0 -78.03191843
12.0 -78.03191293
13.0 -78.03190658
14.0 -78.03189859
15.0 -78.03189158
16.0 -78.03188777

64
ethylene_cc-pvdz/plot_closeness.gnu Normal file
View File

@ -0,0 +1,64 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-2:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.5]
set xrange[1:1e11]
set logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 10**3
set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
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
ethylene_cc-pvdz/plot_closeness.sh Executable file
View File

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

43
ethylene_cc-pvdz/plot_stat.gnu
View File

@ -6,20 +6,24 @@ set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_stat.eps'
set format y "10^{%T}"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set yrange[1e-2:1]
#set yrange[1e-2:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.5]
set xrange[1:1e11]
set logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 1
set xtics 10**3
set mxtics 1
set logscale y
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -33,19 +37,30 @@ 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 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 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 'Computational scaling'
set xlabel 'Number of determinants'
set ylabel 'Nonparallelity error (Hartree)'
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
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 1:($2) w lp ls 13 notitle, \
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
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
ethylene_cc-pvdz/plot_stat.sh
View File

@ -1,10 +1,5 @@
#!/bin/bash
./compute_NPE.pl 1 16.0
./compute_NPE.pl 2 16.0
./compute_NPE.pl 3 16.0
./compute_NPE.pl 4 16.0
gnuplot plot_stat.gnu
epspdf plot_stat.eps
okular plot_stat.pdf

17
ethylene_cc-pvdz/run_stat.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
norbitals=40
nelectrons=12
xcut=16.0
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

42
ethylene_cc-pvdz/xe.gnu
View File

@ -12,16 +12,18 @@ set encoding iso_8859_1
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# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xrange[1:1e11]
set logscale x
set format x "10^{%T}"
set xtics 10**3
set mxtics 1
# VIEW 1:
set yrange[2.49:2.57]
set format y "%.2f"
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set xtics 1
set ytics 0.01
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set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -35,24 +37,27 @@ 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 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 3 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 3 linecolor rgb "sea-green" 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 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 "Equilibrium distance ({\305})"
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# SYSTEM DEPENDENT PART:
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_CI.dat' w lp ls 3 notitle, \
'xe_CIo.dat' w lp ls 4 notitle#, \
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
@ -60,9 +65,10 @@ unset ylabel
unset label
set format y ""
plot 'xe_FCI.dat' w l ls 2 notitle, \
'xe_ooCI.dat' w lp ls 13 notitle, \
'xe_ooCIo.dat' w lp ls 14 notitle
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
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