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This commit is contained in:
kossoski 2022-02-06 20:22:32 +01:00
parent e298659da6
commit db680dab4f
36 changed files with 1490 additions and 527 deletions
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12
Be2_cc-pvtz/pes_s4.dat
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@ -14,3 +14,15 @@
3.3 -29.24835078
3.4 -29.24813699
3.5 -29.24797176
3.6 -29.24784340
3.7 -29.24774291
3.8 -29.24766365
3.9 -29.24760669
4.0 -29.24753972
4.1 -29.24749252
4.2 -29.24744961
4.3 -29.24740951
4.4 -29.24737120
4.5 -29.24733409
4.6 -29.24729752
4.7 -29.24726127

35
F2_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";
}
# }

98
F2_cc-pvdz/fit_eq.gnu
View File

@ -15,7 +15,6 @@ set encoding iso_8859_1
set xrange[0.95:8.0]
xmin=1.25
xmax=1.65
# VIEW 1:
set yrange[-199.11:-198.6]
###################################################################################
@ -29,9 +28,11 @@ 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 +58,11 @@ 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 +117,7 @@ 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 +127,7 @@ 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 +137,7 @@ 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 +147,7 @@ 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 +157,7 @@ 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 +167,7 @@ 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 +177,7 @@ 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 +187,7 @@ 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 +197,7 @@ 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 +207,7 @@ 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 +217,7 @@ 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 +227,7 @@ 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 +237,7 @@ 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 +247,7 @@ 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
@ -250,6 +256,56 @@ 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:
@ -258,6 +314,9 @@ 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, \
@ -267,6 +326,8 @@ plot 'pes_rhf.dat' w lp ls 1 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, \
@ -291,7 +352,12 @@ plot 'pes_rhf.dat' w lp ls 1 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] 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
###################################################################################
###################################################################################

296
F2_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 +41,216 @@ 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 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat
grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat
grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat
grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat
grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat
grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat
grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat
grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat
grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat
grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat
grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat
grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat
grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/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 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat
grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat
grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat
grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat
grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat
grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat
grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat
grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat
grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat
grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat
grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat
grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat
grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/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 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '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/0 /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 '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 '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
paste det.dat xe.dat D.dat > det_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
grep 'FCI' det_xe.dat | sed 's/FCI/0 /g' > det_xe_FCI.dat
grep 'FCI' det_xe.dat | sed 's/FCI/1E10/g' >> det_xe_FCI.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 '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 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.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_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 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.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 '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 '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 '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
#######################################################################

39
F2_cc-pvdz/freq.gnu
View File

@ -12,16 +12,21 @@ 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[600:1200]
set ytics 100
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
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
@ -35,13 +40,15 @@ 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 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 "Vibrational frequency (cm^{-1})"
@ -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
###################################################################################
###################################################################################

8
F2_cc-pvdz/pes_ooCIo2.5.dat
View File

@ -7,9 +7,9 @@
1.25 -199.05233009
1.3 -199.06640451
1.35 -199.07462221
1.4 -199.07815751
1.45 -199.07773953
1.5 -199.07821879
1.4 -199.07873690
1.45 -199.07921423
1.5 -199.07865537
1.55 -199.07544215
1.6 -199.06868120
1.6 -199.07250086
1.65 -199.06805953

2
F2_cc-pvdz/pes_ooCIs2.dat
View File

@ -1,4 +1,4 @@
0.95 -198.47360249
0.95 -198.53385600
1.0 -198.59991614
1.05 -198.68976232
1.1 -198.75332840

16
F2_cc-pvdz/pes_s4.dat
View File

@ -30,4 +30,18 @@
3.1 -199.04172893
3.2 -199.04169377
3.3 -199.04169568
3.4 -199.04174708
3.4 -199.04166666
3.5 -199.04160128
4.0 -199.04180143
4.5 -199.04183353
5.0 -199.04184804
5.5 -199.04185413
6.0 -199.04185562
6.5 -199.04185565
7.0 -199.04185443
7.5 -199.04185273
8.0 -199.04185050
8.5 -199.04184881
9.0 -199.04184704
9.5 -199.04184546
10.0 -199.04184311

44
F2_cc-pvdz/plot_stat.gnu
View File

@ -6,20 +6,25 @@ 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 xtics 1
set mxtics 1
#set xrange[-0.1:4.1]
#set yrange[1e-3:1]
set yrange[1e-3:2]
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
@ -35,17 +40,28 @@ set multiplot layout 1,2 rowsfirst \
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):($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 1:($2) w lp ls 13 notitle, \
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
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

19
F2_cc-pvdz/plot_stat.sh
View File

@ -1,9 +1,20 @@
#!/bin/bash
./compute_NPE.pl 1 8.0
./compute_NPE.pl 2 8.0
./compute_NPE.pl 3 8.0
./compute_NPE.pl 4 8.0
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

32
F2_cc-pvdz/xe.gnu
View File

@ -13,6 +13,13 @@ set encoding iso_8859_1
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set xtics 1
set xrange[1:1e10]
set logscale x
set format x "10^{%T}"
set xtics 10**3
set mxtics 1
# VIEW 1:
set yrange[1.34:1.50]
@ -20,7 +27,6 @@ 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
@ -35,13 +41,15 @@ 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 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 ({\305})"
@ -50,9 +58,10 @@ 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 +69,10 @@ 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
H8_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";
}
# }

62
H8_cc-pvdz/fit_eq_1.sh Executable file
View File

@ -0,0 +1,62 @@
#!/bin/bash
if [ -f "fit.log" ]; then
rm "fit.log"
fi
gnuplot fit_eq.gnu
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
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
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 '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' 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' 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
#epspdf fit_eq.eps
#okular fit_eq.pdf

40
H8_cc-pvdz/pes_CISDT.dat
View File

@ -49,25 +49,25 @@
5.2 -3.80227247
5.3 -3.79790545
5.4 -3.79377762
5.5 -3.70118270
5.6 -3.69160831
5.7 -3.68247161
5.8 -3.67375241
5.9 -3.66543153
6.0 -3.65749137
6.1 -3.64991449
6.2 -3.64268460
6.3 -3.63578649
6.4 -3.62920508
6.5 -3.62292687
6.6 -3.61693793
6.7 -3.61122552
6.8 -3.60577757
6.9 -3.60058208
7.0 -3.59562837
7.5 -3.57411514
8.0 -3.55716798
8.5 -3.54376816
9.0 -3.53307881
5.5 -3.78987598
5.6 -3.78618285
5.7 -3.78268568
5.8 -3.77937319
5.9 -3.77623530
6.0 -3.77325964
6.1 -3.77043606
6.2 -3.76776205
6.3 -3.76522140
6.4 -3.76281477
6.5 -3.76052795
6.6 -3.75835436
6.7 -3.75629145
6.8 -3.75432849
6.9 -3.75246270
7.0 -3.75068570
7.5 -3.74296632
8.0 -3.73677963
8.5 -3.73170826
9.0 -3.72746639
9.5 -3.72369339
10.0 -3.72074273

9
H8_cc-pvdz/pes_ooCIo1.dat
View File

@ -14,6 +14,7 @@
2.0 -4.40806201
2.05 -4.39888245
2.1 -4.38844701
2.15 -4.37697013
2.2 -4.36463605
2.25 -4.35160645
2.3 -4.33802093
@ -31,7 +32,7 @@
3.5 -4.00429701
3.6 -3.98153578
3.7 -3.95973517
3.8 -3.73769107
3.8 -3.93886696
3.9 -3.91889778
4.0 -3.84192657
4.1 -3.82337756
@ -48,12 +49,12 @@
5.2 -3.67879991
5.3 -3.66936313
5.4 -3.66039339
5.5 -3.39679896
5.5 -3.65186608
5.6 -3.64375808
5.7 -3.63632979
5.7 -3.63604857
5.8 -3.62871700
5.9 -3.62174416
6.0 -3.61511232
6.0 -3.61511226
6.1 -3.60880392
6.2 -3.60280341
6.3 -3.59709486

4
H8_cc-pvdz/plot_pes.gnu
View File

@ -68,9 +68,9 @@ f(x) = a*x+b
fit [3.0:4.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 3.0,-3.810 rotate by r(a) center tc ls 1 #font 'Verdana,20'
fit [6.5:7.5] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
set label 2 'CISD' at 7.0,-3.562 rotate by r(a) center tc ls 3 #font 'Verdana,20'
set label 2 'CISD' at 7.1,-3.560 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [6.5:7.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
set label 3 'CISDT' at 7.0,-3.700 rotate by r(a) center tc ls 3 #font 'Verdana,20'
set label 3 'CISDT' at 7.1,-3.724 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [6.0:7.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
set label 4 'CISDTQ' at 6.0,-3.970 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [6.0:8.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b

31
H8_cc-pvdz/plot_stat.gnu
View File

@ -10,16 +10,21 @@ set output 'plot_stat.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
set yrange[0.0:0.6]
#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 logscale x
set format x "10^{%T}"
###################################################################################
###################################################################################
set xtics 1
set xtics 10**3
set mxtics 1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -36,18 +41,28 @@ set multiplot layout 1,2 rowsfirst \
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_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

21
H8_cc-pvdz/plot_stat.sh
View File

@ -1,9 +1,22 @@
#!/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
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

4
HF_cc-pvdz/pes_ooCIs0.dat
View File

@ -1,12 +1,12 @@
0.5 -99.39437243
0.55 -99.64745701
0.6 -99.81729154
0.65 -99.92710105
0.65 -99.93039871
0.7 -100.00457312
0.75 -100.05159744
0.8 -100.07964995
0.85 -100.09445639
0.9 -100.09530277
0.9 -100.10004488
0.95 -100.09928717
1.0 -100.09422371
1.05 -100.08630236

35
N2_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";
}
# }

97
N2_cc-pvdz/fit_eq.gnu
View File

@ -29,9 +29,11 @@ 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
@ -250,6 +257,56 @@ 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:
@ -258,6 +315,9 @@ 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, \
@ -267,6 +327,8 @@ plot 'pes_rhf.dat' w lp ls 1 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, \
@ -291,7 +353,12 @@ plot 'pes_rhf.dat' w lp ls 1 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] 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
###################################################################################
###################################################################################

296
N2_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 +41,216 @@ 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 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat
grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat
grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat
grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat
grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat
grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat
grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat
grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat
grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat
grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat
grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat
grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat
grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat
grep 'a15 ' a0.dat | sed 's/a15/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 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat
grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat
grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat
grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat
grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat
grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat
grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat
grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat
grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat
grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat
grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat
grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat
grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat
grep 'D15 ' D0.dat | sed 's/D15/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 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi
if [[ $(grep 'a15 ' a0.dat) ]]; then grep '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/0 /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 '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 '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
paste det.dat xe.dat D.dat > det_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
grep 'FCI' det_xe.dat | sed 's/FCI/0 /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_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 '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 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.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_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 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.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 '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 '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 '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
#######################################################################

39
N2_cc-pvdz/freq.gnu
View File

@ -12,16 +12,21 @@ 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[2300:2800]
set ytics 100
#set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set xrange[1:1e9]
set logscale x
set format x "10^{%T}"
set xtics 10**3
set mxtics 1
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
@ -35,13 +40,15 @@ 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 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 "Vibrational frequency (cm^{-1})"
@ -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
###################################################################################
###################################################################################

28
N2_cc-pvdz/pes_ooCIo2.dat
View File

@ -18,22 +18,22 @@
1.9 -108.86886257
2.0 -108.84077599
2.1 -108.83459323
2.2 -108.79128242
2.3 -108.72246329
2.4 -108.75577869
2.5 -108.70168980
2.6 -108.69457918
2.7 -108.68882591
2.8 -108.68432432
2.9 -108.68060736
3.0 -108.67758906
3.1 -108.67511801
2.2 -108.79134844
2.3 -108.77217521
2.4 -108.75588400
2.5 -108.74188060
2.6 -108.72458918
2.7 -108.71923631
2.8 -108.71012874
2.9 -108.70097423
3.0 -108.69402485
3.1 -108.68911921
3.2 -108.67308683
3.3 -108.67141560
3.4 -108.67001229
3.5 -108.66885662
3.6 -108.66789065
3.4 -108.67002245
3.5 -108.66886371
3.6 -108.66789843
3.7 -108.66708106
3.8 -108.66640007
3.8 -108.66640313
3.9 -108.66582706
4.0 -108.66535194

39
N2_cc-pvdz/pes_ooCIo2_2.dat Normal file
View File

@ -0,0 +1,39 @@
0.7 -107.83482773
0.75 -108.31005446
0.8 -108.64681095
0.85 -108.88141034
0.9 -109.04051443
0.95 -109.14388877
1.0 -109.20631036
1.05 -109.23895880
1.1 -109.25000278
1.15 -109.24579210
1.2 -109.23099766
1.3 -109.18267401
1.4 -109.12332649
1.5 -109.05982689
1.6 -109.00578012
1.7 -108.95470159
1.8 -108.91017348
1.9 -108.86886257
2.0 -108.84077599
2.1 -108.83459323
2.2 -108.79128242
2.3 -108.72246329
2.4 -108.75577869
2.5 -108.70168980
2.6 -108.69457918
2.7 -108.68882591
2.8 -108.68432432
2.9 -108.68060736
3.0 -108.67758906
3.1 -108.67511801
3.2 -108.67308683
3.3 -108.67141560
3.4 -108.67001229
3.5 -108.66885662
3.6 -108.66789065
3.7 -108.66708106
3.8 -108.66640007
3.9 -108.66582706
4.0 -108.66535194

39
N2_cc-pvdz/pes_ooCIo2_3.dat Normal file
View File

@ -0,0 +1,39 @@
0.7 -107.83482773
0.75 -108.31005446
0.8 -108.64681095
0.85 -108.88141034
0.9 -109.04051443
0.95 -109.14388877
1.0 -109.20631036
1.05 -109.23895880
1.1 -109.25000278
1.15 -109.24579210
1.2 -109.23099766
1.3 -109.18267401
1.4 -109.12332649
1.5 -109.05982689
1.6 -109.00578012
1.7 -108.95470159
1.8 -108.91017348
1.9 -108.86886257
2.0 -108.84077599
2.1 -108.83459323
2.2 -108.79134844
2.3 -108.77217521
2.4 -108.75588400
2.5 -108.74188060
2.6 -108.72458918
2.7 -108.71923631
2.8 -108.71012874
2.9 -108.68060736
3.0 -108.67758906
3.1 -108.67511801
3.2 -108.67308683
3.3 -108.67141560
3.4 -108.67001229
3.5 -108.66885662
3.6 -108.66789065
3.7 -108.66708106
3.8 -108.66640007
3.9 -108.66582706
4.0 -108.66535194

10
N2_cc-pvdz/pes_ooCIs2.dat
View File

@ -3,3 +3,13 @@
0.8 -108.56215206
0.85 -108.74598631
0.9 -108.95404331
0.95 -109.05561068
1.0 -109.11689475
1.05 -109.14908622
1.1 -109.15934090
1.15 -109.15302204
1.2 -109.14008454
1.3 -109.02341803
1.4 -108.96792865
1.5 -108.91488200
1.6 -108.87965670

13
N2_cc-pvdz/pes_s4.dat
View File

@ -25,4 +25,15 @@
2.6 -108.90196959
2.7 -108.90001756
2.8 -108.89856314
2.9 -108.89747847
2.9 -108.89747831
3.0 -108.89666596
3.1 -108.89606747
3.2 -108.89558868
3.3 -108.89522880
3.4 -108.89494643
3.5 -108.89471782
3.6 -108.89452638
3.7 -108.89435836
3.8 -108.89420319
3.9 -108.89405680
4.0 -108.89392591

32
N2_cc-pvdz/plot_stat.gnu
View File

@ -6,23 +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 xrange[-0.1:4.1]
set yrange[1e-2:1]
#set yrange[1e-2:2]
#set yrange[1e-1:1]
set logscale y
#set format y "10^{%T}"
set xrange[1:1e9]
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
@ -38,17 +41,28 @@ set multiplot layout 1,2 rowsfirst \
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_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

19
N2_cc-pvdz/plot_stat.sh
View File

@ -1,9 +1,20 @@
#!/bin/bash
./compute_NPE.pl 1 4.0
./compute_NPE.pl 2 4.0
./compute_NPE.pl 3 4.0
./compute_NPE.pl 4 4.0
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

32
N2_cc-pvdz/xe.gnu
View File

@ -13,6 +13,13 @@ 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}"
set xtics 10**3
set mxtics 1
# VIEW 1:
set yrange[1.07:1.13]
@ -20,7 +27,6 @@ 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
@ -35,13 +41,15 @@ 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 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 ({\305})"
@ -50,9 +58,10 @@ 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 +69,10 @@ 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
###################################################################################
###################################################################################

252
determinants/determinants.f90
View File

@ -3,62 +3,242 @@ program determinants
integer*16 :: o, v
integer*16 :: e, k
integer*16 :: n
integer*16 :: n, m
! read(*,*) o, v
integer*16 :: s0d0
integer*16 :: s2d1
integer*16 :: s0d2, s2d2, s4d2
integer*16 :: s2d3, s4d3, s6d3
integer*16 :: s0d4, s2d4, s4d4, s6d4, s8d4
integer*16 :: s2d5, s4d5, s6d5
integer*16 :: s0d6, s2d6, s4d6
integer*16 :: s2d7
integer*16 :: s0d8
integer*16 :: rhf, fci
integer*16 :: cis0, cis2, cis4, cis6
integer*16 :: cis, cisd, cisdt, cisdtq
integer*16 :: cio1, cio1p5, cio2, cio2p5, cio3, cio3p5, cio4
integer :: nunit
character(len=8), parameter :: fmt1 = "(*(i16))"
character(len=8), parameter :: fmt2 = "(a,i16)"
character(len=32) :: filename
!!!!!!!!!!!!!!!!!!!!!!!
read(*,*) e, k
!!!!!!!!!!!!!!!!!!!!!!!
o = e/2
v = k - o
!!!!!!!!!!!!!!!!!!!!!!!
! HF
n = 1
write(*,*) '0 ', n
call binomial_coefficient(k,o,m)
! CIs0
cis0 = m
! CIs2
cis2 = cis0 + m*o*v
! CIs4
cis4 = cis2 + m*o*(o-1)*v*(v-1)/4
! CIs6
cis6 = cis4 + m*o*(o-1)*(o-2)*v*(v-1)*(v-2)/36
!!!!!!!!!!!!!!!!!!!!!!!
filename = 'det_CIs.dat'
open(newunit=nunit,file=filename,status='unknown')
write(nunit,fmt2) '0 ', cis0
write(nunit,fmt2) '2 ', cis2
write(nunit,fmt2) '4 ', cis4
write(nunit,fmt2) '6 ', cis6
close(nunit)
!!!!!!!!!!!!!!!!!!!!!!!
s0d0 = 1
s0d2 = o*v
s0d4 = o*(o-1)*v*(v-1)/4
s0d6 = o*(o-1)*(o-2)*v*(v-1)*(v-2)/36
s0d8 = o*(o-1)*(o-2)*(o-3)*v*(v-1)*(v-2)*(v-3)/400
!!!!!!!!!!!!!!!!!!!!!!!
s2d1 = 2*o*v
!s2d2 = o *v*(v-1) + &
! o*(o-1)*v
s2d2 = o*v*(o+v-2)
s2d3 = 2*o*(o-1)*v*(v-1)
!s2d4 = o*(o-1) *v*(v-1)*(v-2)/2 + &
! o*(o-1)*(o-2)*v*(v-1) /2
s2d4 = o*(o-1)*v*(v-1)*(o+v-4)/2
s2d5 = o*(o-1)*(o-2)*v*(v-1)*(v-2)/2
!s2d6 = o*(o-1)*(o-2) *v*(v-1)*(v-2)*(v-3)/12 + &
! o*(o-1)*(o-2)*(o-3)*v*(v-1)*(v-2) /12
s2d6 = o*(o-1)*(o-2)*v*(v-1)*(v-2)*(o+v-6)/12
s2d7 = o*(o-1)*(o-2)*(o-3)*v*(v-1)*(v-2)*(v-3)/18
!!!!!!!!!!!!!!!!!!!!!!!
s4d2 = o*(o-1)*v*(v-1)*3/2
!s4d3 = o*(o-1) *v*(v-1)*(v-2) + &
! o*(o-1)*(o-2)*v*(v-1)
s4d3 = o*(o-1)*v*(v-1)*(o+v-4)
!s4d4 = o*(o-1) *v*(v-1)*(v-2)*(v-3)/8 + &
! o*(o-1)*(o-2) *v*(v-1)*(v-2) *3/2 + &
! o*(o-1)*(o-2)*(o-3)*v*(v-1) /8
s4d4 = o*(o-1)*v*(v-1) * ( (v-2)*(v-3) + (o-2)*(o-3) + 12*(o-2)*(v-2) )/8
!s4d5 = o*(o-1)*(o-2) *v*(v-1)*(v-2)*(v-3)/2 + &
! o*(o-1)*(o-2)*(o-3)*v*(v-1)*(v-2) /2
s4d5 = o*(o-1)*(o-2)*v*(v-1)*(v-2)*(o+v-6)/2
!s4d6 = o*(o-1)*(o-2) *v*(v-1)*(v-2)*(v-3)*(v-4)/24 + &
! o*(o-1)*(o-2)*(o-3) *v*(v-1)*(v-2)*(v-3) *3/8 + &
! o*(o-1)*(o-2)*(o-3)*(o-4)*v*(v-1)*(v-2) /24
s4d6 = o*(o-1)*(o-2)*v*(v-1)*(v-2) * ( (o-3)*(o-4) + (v-3)*(v-4) + 3*(o-3)*(v-3) )/24
!!!!!!!!!!!!!!!!!!!!!!!
s6d3 = o*(o-1)*(o-2)*v*(v-1)*(v-2)*5/9
!s6d4 = o*(o-1)*(o-2) *v*(v-1)*(v-2)*(v-3)*5/12 + &
! o*(o-1)*(o-2)*(o-3)*v*(v-1)*(v-2) *5/12
s6d4 = o*(o-1)*(o-2)*v*(v-1)*(v-2)*(o+v-6)*5/12
s6d5 = o*(o-1)*(o-2) *v*(v-1)*(v-2)*(v-3)*(v-4)/12 + &
o*(o-1)*(o-2)*(o-3) *v*(v-1)*(v-2)*(v-3) *5/9 + &
o*(o-1)*(o-2)*(o-3)*(o-4)*v*(v-1)*(v-2) /12
!s6d5 = o*(o-1)*(o-2)*v*(v-1)*(v-2) * ( 3*(o-3)*(o-4) + 3*(v-3)*(v-4) + 20*(o-3)*(v-3) )/36
!!!!!!!!!!!!!!!!!!!!!!!
s8d4 = o*(o-1)*(o-2)*(o-3)*v*(v-1)*(v-2)*(v-3)*35/288
!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!
! HF
rhf = s0d0
! CIo1
n = n + 2*o*v + o*v
write(*,*) '1 ', n
cio1 = rhf + s0d2 + s2d1
! CIo1.5
n = n + o*v*(o+v-2)
write(*,*) '1.5 ', n
cio1p5 = cio1 + s2d2
! CIo2
n = n + o*(o-1)*v*(v-1)*15/4
write(*,*) '2 ', n
cio2 = cio1p5 + s0d4 + s2d3 + s4d2
! CIo2.5
n = n + o*(o-1)*v*(v-1)*(o+v-4)*3/2
write(*,*) '2.5 ', n
cio2p5 = cio2 + s2d4 + s4d3
! CIo3
n = n + o*(o-1)*(o-2)*v*(v-1)*(v-2)*13/12 + o*(o-1)*v*(v-1)*((v-2)*(v-3)+(o-2)*(o-3)+3*(o-2)*(v-2))/2
!n = n + o*(o-1)*v*(v-1) * ( (o-2)*(v-2)*31/6 + (v-2)*(v-3) + (o-2)*(o-3) ) / 2
write(*,*) '3 ', n
!!!!!!!!!!!!!!!!!!!!!!!
cio3 = cio2p5 + s0d6 + s2d5 + s4d4 + s6d3
! CIo3.5
cio3p5 = cio3 + s2d6 + s4d5 + s6d4
! CIo4
cio4 = cio3p5 + s0d8 + s2d7 + s4d6 + s6d5 + s8d4
write(*,*)
filename = 'det_CIo.dat'
open(newunit=nunit,file=filename,status='unknown')
write(nunit,fmt2) '0 ', rhf
write(nunit,fmt2) '1 ', cio1
write(nunit,fmt2) '1.5 ', cio1p5
write(nunit,fmt2) '2 ', cio2
write(nunit,fmt2) '2.5 ', cio2p5
write(nunit,fmt2) '3 ', cio3
write(nunit,fmt2) '3.5 ', cio3p5
write(nunit,fmt2) '4 ', cio4
close(nunit)
!!!!!!!!!!!!!!!!!!!!!!!
! HF
n = 1
write(*,*) '0 ', n
rhf = s0d0
! CIS
n = n + 2*o*v
write(*,*) '1 ', n
cis = rhf + s2d1
! CISD
!n = o*v + o*v*(o+v-2) + o*(o-1)*v*(v-1)*3/2
n = n + o*v * ( 3*o*v -(o+v) + 1 ) / 2
write(*,*) '2 ', n
cisd = cis + s0d2 + s2d2 + s4d2
! CISDT
!n = 2*o*(o-1)*v*(v-1) + o*(o-1)*v*(v-1)*(o+v-4) + o*(o-1)*(o-2)*v*(v-1)*(v-2)*5/9
!n = o*(o-1)*v*(v-1) * ( 2 + (o+v-4) + (o-2)*(v-2)*5/9 )
n = n + o*(o-1)*v*(v-1) * ( 5*o*v -(o+v) + 2 ) / 9
write(*,*) '3 ', n
cisdt = cisd + s2d3 + s4d3 + s6d3
! CISDTQ
cisdtq = cisdt + s0d4 + s2d4 + s4d4 + s8d4
filename = 'det_CI.dat'
open(newunit=nunit,file=filename,status='unknown')
write(nunit,fmt2) '0 ', rhf
write(nunit,fmt2) '1 ', cis
write(nunit,fmt2) '2 ', cisd
write(nunit,fmt2) '3 ', cisdt
write(nunit,fmt2) '4 ', cisdtq
close(nunit)
!!!!!!!!!!!!!!!!!!!!!!!
call binomial_coefficient(k,o,m)
fci = m*m
filename = 'det_FCI.dat'
open(newunit=nunit,file=filename,status='unknown')
write(nunit,fmt2) '0 ', fci
close(nunit)
!!!!!!!!!!!!!!!!!!!!!!!
filename = 'det.dat'
open(newunit=nunit,file=filename,status='unknown')
write(nunit,fmt2) 'FCI ', fci
write(nunit,fmt2) 'RHF ', rhf
write(nunit,fmt2) 'CIS ', cis
write(nunit,fmt2) 'CISD ', cisd
write(nunit,fmt2) 'CISDT ', cisdt
write(nunit,fmt2) 'CISDTQ ', cisdtq
write(nunit,fmt2) 'CIs0 ', cis0
write(nunit,fmt2) 'CIs2 ', cis2
write(nunit,fmt2) 'CIs4 ', cis4
write(nunit,fmt2) 'CIo1 ', cio1
write(nunit,fmt2) 'CIo1.5 ', cio1p5
write(nunit,fmt2) 'CIo2 ', cio2
write(nunit,fmt2) 'CIo2.5 ', cio2p5
write(nunit,fmt2) 'CIo3 ', cio3
write(nunit,fmt2) 'CIo3.5 ', cio3p5
write(nunit,fmt2) 'CIo4 ', cio4
close(nunit)
!!!!!!!!!!!!!!!!!!!!!!!
filename = 'table.dat'
open(newunit=nunit,file=filename,status='unknown')
write(nunit,fmt1) s0d0
write(nunit,fmt1) 0, s2d1
write(nunit,fmt1) s0d2, s2d2, s4d2
write(nunit,fmt1) 0, s2d3, s4d3, s6d3
write(nunit,fmt1) s0d4, s2d4, s4d4, s6d4, s8d4
write(nunit,fmt1) 0, s2d5, s4d5, s6d5
write(nunit,fmt1) s0d6, s2d6, s4d6
write(nunit,fmt1) 0, s2d7
write(nunit,fmt1) s0d8
close(nunit)
end program determinants
subroutine binomial_coefficient(n,k,c)
implicit none
! (n k) = n!/((n-k)!k!)
integer*16, intent(in) :: n, k
integer*16, intent(out) :: c
integer :: i
real*8 :: cr
cr = 1.0d0
do i=1,k
cr = cr * real( n+1-i) / real( i )
end do
c = int( cr )
end subroutine binomial_coefficient

22
ethylene_cc-pvdz/pes_s2.dat
View File

@ -32,4 +32,24 @@
5.0 -77.85589649
5.2 -77.84735682
5.4 -77.84051191
5.6 -77.83508041
5.6 -77.83508038
5.8 -77.83086618
6.0 -77.82770134
6.2 -77.82529353
6.4 -77.82344962
6.6 -77.82204421
6.8 -77.82097839
7.0 -77.82017532
7.2 -77.81957475
7.4 -77.81912895
7.6 -77.81879522
7.8 -77.81854523
8.0 -77.81835447
9.0 -77.81787391
10.0 -77.81771509
11.0 -77.81763359
12.0 -77.81756333
13.0 -77.81749758
14.0 -77.81743822
15.0 -77.81738541
16.0 -77.81733851

9
ethylene_cc-pvdz/pes_s4.dat Normal file
View File

@ -0,0 +1,9 @@
1.5 -77.19804066
1.6 -77.51998753
1.7 -77.76134874
1.8 -77.94087858
1.9 -78.07291572
2.0 -78.16842060
2.1 -78.23583346
2.2 -78.28167322
2.3 -78.31098264

1
ethylene_cc-pvdz/plot_error.gnu
View File

@ -59,6 +59,7 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \

1
ethylene_cc-pvdz/plot_pes.gnu
View File

@ -90,6 +90,7 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_CISDTQ.dat' w l ls 3 notitle, \
'pes_s0.dat' w l ls 8 notitle, \
'pes_s2.dat' w l ls 8 notitle, \
'pes_s4.dat' w l ls 8 notitle, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \