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This commit is contained in:
kossoski 2022-02-25 19:48:45 +01:00
parent adaf7032e9
commit 4ed704504d
68 changed files with 2312 additions and 12 deletions
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13
H8_cc-pvdz/pes_ooCISD.dat
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@ -36,11 +36,11 @@
3.9 -3.93054788
4.0 -3.91018839
4.1 -3.89077335
4.2 -3.87226171
4.3 -3.85461230
4.4 -3.83778609
4.5 -3.82174560
4.6 -3.80645426
4.2 -4.03770980
4.3 -4.03151324
4.4 -4.02614434
4.5 -4.02150592
4.6 -4.01751165
4.7 -4.01407595
4.8 -4.01113518
4.9 -4.00860920
@ -56,3 +56,6 @@
5.9 -3.99703282
6.0 -3.99661258
6.1 -3.99625401
6.2 -3.99595477
6.3 -3.99570038
6.4 -3.99552482

8
H8_cc-pvdz/pes_ooCIo1.5.dat
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@ -63,3 +63,11 @@
6.6 -3.61442713
6.7 -3.60886287
6.8 -3.60356681
6.9 -3.59851925
7.0 -3.59370626
7.5 -3.57279805
8.0 -3.55628552
8.5 -3.54316742
9.0 -3.53264408
9.5 -3.52409059
10.0 -3.51702685

7
HF_cc-pvdz/pes_ooCIs2.dat
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@ -23,3 +23,10 @@
1.7 -100.02411561
1.8 -100.01205708
1.9 -100.00243938
2.0 -99.99496646
2.1 -99.98930125
2.2 -99.98508974
2.3 -99.98200146
2.4 -99.97975784
2.5 -99.97813699
2.6 -99.97697037

2
HF_cc-pvdz/plot_pes.gnu
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@ -21,7 +21,7 @@ set ytics 0.1
# VIEW 1:
#set yrange[-199.11:-198.90]
# VIEW 2:
set yrange[-100.25:-99.85]
set yrange[-100.25:-99.80]
ymin=-100.25
ymax=-99.85
###################################################################################

10
HF_cc-pvtz/D.dat Normal file
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@ -0,0 +1,10 @@
RHF 0.245499
hfCIS 0.245499
hfCISD 0.21357
hfCISDT 0.209258
hfCIs0 0.193594
hfCIs2 0.24977
hfCIo1 0.193548
hfCIo1.5 0.255514
hfCIo2 0.211413
hfCIo2.5 0.206641

9
HF_cc-pvtz/D0.dat Normal file
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@ -0,0 +1,9 @@
D1 0.245499
D2 0.21357
D3 0.209258
D5 0.193594
D6 0.24977
D8 0.193548
D9 0.255514
D10 0.211413
D11 0.206641

10
HF_cc-pvtz/a.dat Normal file
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@ -0,0 +1,10 @@
RHF 2.30855
hfCIS 2.30855
hfCISD 2.35824
hfCISDT 2.3674
hfCIs0 2.56818
hfCIs2 2.1075
hfCIo1 2.56776
hfCIo1.5 2.09451
hfCIo2 2.36505
hfCIo2.5 2.37654

9
HF_cc-pvtz/a0.dat Normal file
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@ -0,0 +1,9 @@
a1 2.30855
a2 2.35824
a3 2.3674
a5 2.56818
a6 2.1075
a8 2.56776
a9 2.09451
a10 2.36505
a11 2.37654

9
HF_cc-pvtz/aD.dat Normal file
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@ -0,0 +1,9 @@
RHF 2.30855 RHF 0.245499
hfCISD 2.35824 hfCISD 0.21357
hfCISDT 2.3674 hfCISDT 0.209258
hfCIs0 2.56818 hfCIs0 0.193594
hfCIs2 2.1075 hfCIs2 0.24977
hfCIo1 2.56776 hfCIo1 0.193548
hfCIo1.5 2.09451 hfCIo1.5 0.255514
hfCIo2 2.36505 hfCIo2 0.211413
hfCIo2.5 2.37654 hfCIo2.5 0.206641

0
HF_cc-pvtz/aD_FCI.dat Normal file
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125
HF_cc-pvtz/compute_NPE.pl Executable file
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@ -0,0 +1,125 @@
#!/usr/bin/perl
use warnings;
use strict;
use List::Util qw(min max);
my $case = $ARGV[0];
my $xcut = $ARGV[1];
my(@files,@index,$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_ooCIS.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;
}
my $fci_file = 'pes_fci.dat';
my $n_files = @files;
my (@x0, @y0);
my ($x, $y, $dy);
my ($i, $n);
$n=0;
open(Fi, '<', $fci_file) or die $!;
while(<Fi>){
my @line = split( /\s+/, $_ );
$n++;
$x0[$n] = $line[0];
$y0[$n] = $line[1];
if($x0[$n]>$xcut){last};
}
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 $!;
for ( my $j = 0; $j < $n_files; $j++ ){
if(-e $files[$j]){
my $maxy = -1e99;
my $miny = 1e99;
# my $m=0;
# open(Fi, '<', $files[$j]) or die $!;
# while(<Fi>){
# $m++;
# }
# close(Fi);
# if($m==$n){
my $m=0;
open(Fi, '<', $files[$j]) or die $!;
while(<Fi>){
my @line = split( /\s+/, $_ );
$m++;
$x = $line[0];
$y = $line[1];
$dy = $y - $y0[$m];
$maxy = max($maxy,$dy);
$miny = min($miny,$dy);
if($x==$xcut){last};
}
close(Fi);
if($x==$xcut){
my $npe = $maxy - $miny;
my $closeness = $maxy + $miny;
print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n";
}
# }
}
}
close(Fo);

10
HF_cc-pvtz/cp_to_manuscript.sh Executable file
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@ -0,0 +1,10 @@
#!/bin/bash
mol='hf'
path='/home/fabris/ongoing_projects/seniority/Manuscript'
cp plot_pes.pdf $path/${mol}_pes.pdf
cp plot_error.pdf $path/${mol}_pes_error.pdf
cp plot_stat.pdf $path/${mol}_pes_stat.pdf
cp xe.pdf $path/${mol}_xe.pdf

16
HF_cc-pvtz/det.dat Normal file
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@ -0,0 +1,16 @@
FCI 15230028100
RHF 1
CIS 313
CISD 33541
CISDT 1493805
CISDTQ 12542115
CIs0 123410
CIs2 19375370
CIs4 568056230
CIo1 469
CIo1.5 6865
CIo2 73555
CIo2.5 1113919
CIo3 7479109
CIo3.5 56171701
CIo4 304194656

5
HF_cc-pvtz/det_CI.dat Normal file
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@ -0,0 +1,5 @@
0 1
1 313
2 33541
3 1493805
4 12542115

8
HF_cc-pvtz/det_CIo.dat Normal file
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@ -0,0 +1,8 @@
0 1
1 469
1.5 6865
2 73555
2.5 1113919
3 7479109
3.5 56171701
4 304194656

4
HF_cc-pvtz/det_CIs.dat Normal file
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@ -0,0 +1,4 @@
0 123410
2 19375370
4 568056230
6 5079432190

1
HF_cc-pvtz/det_FCI.dat Normal file
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@ -0,0 +1 @@
0 15230028100

10
HF_cc-pvtz/det_aD.dat Normal file
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@ -0,0 +1,10 @@
1 RHF 2.30855 RHF 0.245499
313 hfCIS 2.30855 hfCIS 0.245499
33541 hfCISD 2.35824 hfCISD 0.21357
1493805 hfCISDT 2.3674 hfCISDT 0.209258
123410 hfCIs0 2.56818 hfCIs0 0.193594
19375370 hfCIs2 2.1075 hfCIs2 0.24977
469 hfCIo1 2.56776 hfCIo1 0.193548
6865 hfCIo1.5 2.09451 hfCIo1.5 0.255514
73555 hfCIo2 2.36505 hfCIo2 0.211413
1113919 hfCIo2.5 2.37654 hfCIo2.5 0.206641

4
HF_cc-pvtz/det_aD_CI.dat Normal file
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@ -0,0 +1,4 @@
1 0 2.30855 0 0.245499
313 1 2.30855 1 0.245499
33541 2 2.35824 2 0.21357
1493805 3 2.3674 3 0.209258

5
HF_cc-pvtz/det_aD_CIo.dat Normal file
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@ -0,0 +1,5 @@
1 0 2.30855 0 0.245499
469 1 2.56776 1 0.193548
6865 1.5 2.09451 1.5 0.255514
73555 2 2.36505 2 0.211413
1113919 2.5 2.37654 2.5 0.206641

2
HF_cc-pvtz/det_aD_CIs.dat Normal file
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@ -0,0 +1,2 @@
123410 0 2.56818 0 0.193594
19375370 2 2.1075 2 0.24977

0
HF_cc-pvtz/det_aD_FCI.dat Normal file
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1
HF_cc-pvtz/det_aD_ooCI.dat Normal file
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@ -0,0 +1 @@
1 0 2.30855 0 0.245499

1
HF_cc-pvtz/det_aD_ooCIo.dat Normal file
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@ -0,0 +1 @@
1 0 2.30855 0 0.245499

0
HF_cc-pvtz/det_aD_ooCIs.dat Normal file
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10
HF_cc-pvtz/det_xe.dat Normal file
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@ -0,0 +1,10 @@
1 RHF 0.898387 RHF 0.245499
313 hfCIS 0.898387 hfCIS 0.245499
33541 hfCISD 0.912489 hfCISD 0.21357
1493805 hfCISDT 0.914053 hfCISDT 0.209258
123410 hfCIs0 0.9021 hfCIs0 0.193594
19375370 hfCIs2 0.916055 hfCIs2 0.24977
469 hfCIo1 0.902105 hfCIo1 0.193548
6865 hfCIo1.5 0.915066 hfCIo1.5 0.255514
73555 hfCIo2 0.912931 hfCIo2 0.211413
1113919 hfCIo2.5 0.914352 hfCIo2.5 0.206641

4
HF_cc-pvtz/det_xe_CI.dat Normal file
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@ -0,0 +1,4 @@
1 0 0.898387 0 0.245499
313 1 0.898387 1 0.245499
33541 2 0.912489 2 0.21357
1493805 3 0.914053 3 0.209258

5
HF_cc-pvtz/det_xe_CIo.dat Normal file
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@ -0,0 +1,5 @@
1 0 0.898387 0 0.245499
469 1 0.902105 1 0.193548
6865 1.5 0.915066 1.5 0.255514
73555 2 0.912931 2 0.211413
1113919 2.5 0.914352 2.5 0.206641

2
HF_cc-pvtz/det_xe_CIs.dat Normal file
View File

@ -0,0 +1,2 @@
123410 0 0.9021 0 0.193594
19375370 2 0.916055 2 0.24977

0
HF_cc-pvtz/det_xe_FCI.dat Normal file
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1
HF_cc-pvtz/det_xe_ooCI.dat Normal file
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@ -0,0 +1 @@
1 0 0.898387 0 0.245499

1
HF_cc-pvtz/det_xe_ooCIo.dat Normal file
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@ -0,0 +1 @@
1 0 0.898387 0 0.245499

0
HF_cc-pvtz/det_xe_ooCIs.dat Normal file
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380
HF_cc-pvtz/fit_eq.gnu Normal file
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@ -0,0 +1,380 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
#set terminal postscript eps size 5.3,5.3 enhanced color \
# font 'Helvetica,24' linewidth 2
#set output 'fit_eq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
xmin=0.80
xmax=1.10
set xrange[0.5:6.0]
# VIEW 1:
set yrange[-100.35:-99.80]
###################################################################################
###################################################################################
set format y "%.1f"
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 9 dt 1 lw 2 linecolor rgb "violet"
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
# check if file exists
file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'"))
D0=0.0;a0=1.0;xe0=1.0;C0=0.0
D1=0.0;a1=1.0;xe1=1.0;C1=0.0
D2=0.0;a2=1.0;xe2=1.0;C2=0.0
D3=0.0;a3=1.0;xe3=1.0;C3=0.0
D4=0.0;a4=1.0;xe4=1.0;C4=0.0
D5=0.0;a5=1.0;xe5=1.0;C5=0.0
D6=0.0;a6=1.0;xe6=1.0;C6=0.0
D7=0.0;a7=1.0;xe7=1.0;C7=0.0
D8=0.0;a8=1.0;xe8=1.0;C8=0.0
D9=0.0;a9=1.0;xe9=1.0;C9=0.0
D10=0.0;a10=1.0;xe10=1.0;C10=0.0
D11=0.0;a11=1.0;xe11=1.0;C11=0.0
D12=0.0;a12=1.0;xe12=1.0;C12=0.0
D13=0.0;a13=1.0;xe13=1.0;C13=0.0
D14=0.0;a14=1.0;xe14=1.0;C14=0.0
D15=0.0;a15=1.0;xe15=1.0;C15=0.0
D16=0.0;a16=1.0;xe16=1.0;C16=0.0
D17=0.0;a17=1.0;xe17=1.0;C17=0.0
D18=0.0;a18=1.0;xe18=1.0;C18=0.0
D19=0.0;a19=1.0;xe19=1.0;C19=0.0
D20=0.0;a20=1.0;xe20=1.0;C20=0.0
D21=0.0;a21=1.0;xe21=1.0;C21=0.0
D22=0.0;a22=1.0;xe22=1.0;C22=0.0
D23=0.0;a23=1.0;xe23=1.0;C23=0.0
D24=0.0;a24=1.0;xe24=1.0;C24=0.0
# function for fitting
f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
filename='pes_fci.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D0=last_y-C0
fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
}
f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
filename='pes_rhf.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D1=last_y-C1
fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
}
f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
filename='pes_CISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D2=last_y-C2
fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
}
f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
filename='pes_CISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D3=last_y-C3
fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
}
f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
filename='pes_CISDTQ.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D4=last_y-C4
fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
}
f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
filename='pes_s0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D5=last_y-C5
fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
}
f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
filename='pes_s2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D6=last_y-C6
fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
}
f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
filename='pes_s4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D7=last_y-C7
fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
}
f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
filename='pes_CIo1.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D8=last_y-C8
fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
}
f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
filename='pes_CIo1.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D9=last_y-C9
fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
}
f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
filename='pes_CIo2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D10=last_y-C10
fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
}
f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
filename='pes_CIo2.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D11=last_y-C11
fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
}
f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
filename='pes_CIo3.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D12=last_y-C12
fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
}
f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
filename='pes_CIo3.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D13=last_y-C13
fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
}
f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
filename='pes_CIo4.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D14=last_y-C14
fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
}
f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
filename='pes_ooCIS.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D15=last_y-C15
fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
}
f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
filename='pes_ooCISD.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D16=last_y-C16
fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
}
f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
filename='pes_ooCISDT.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D17=last_y-C17
fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
}
f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
filename='pes_ooCIs0.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D18=last_y-C18
fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
}
f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19
filename='pes_ooCIs2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D19=last_y-C19
fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19
}
f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20
filename='pes_ooCIo1.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D20=last_y-C20
fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20
}
f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21
filename='pes_ooCIo1.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D21=last_y-C21
fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21
}
f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22
filename='pes_ooCIo2.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D22=last_y-C22
fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22
}
f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23
filename='pes_ooCIo2.5.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D23=last_y-C23
fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23
}
f24(x) = D24*(1-exp(-a24*(x-xe24)))**2+C24
filename='pes_ooCIo3.dat'
if ( file_exists(filename) ){
stats filename using 1:2 nooutput
a24=1.0; xe24=STATS_pos_min_y; C24=STATS_min_y
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
D24=last_y-C24
fit [xmin:xmax] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24
}
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'pes_rhf.dat' w lp ls 1 notitle, \
'pes_CISD.dat' w lp ls 3 notitle, \
'pes_CISDT.dat' w lp ls 3 notitle, \
'pes_CISDTQ.dat' w lp ls 3 notitle, \
'pes_s0.dat' w lp ls 8 notitle, \
'pes_s2.dat' w lp ls 8 notitle, \
'pes_s4.dat' w lp ls 8 notitle, \
'pes_CIo1.dat' w lp ls 4 notitle, \
'pes_CIo1.5.dat' w lp ls 5 notitle, \
'pes_CIo2.dat' w lp ls 4 notitle, \
'pes_CIo2.5.dat' w lp ls 5 notitle, \
'pes_CIo3.dat' w lp ls 4 notitle, \
'pes_CIo3.5.dat' w lp ls 5 notitle, \
'pes_CIo4.dat' w lp ls 4 notitle, \
'pes_ooCIS.dat' w lp ls 13 notitle, \
'pes_ooCISD.dat' w lp ls 13 notitle, \
'pes_ooCISDT.dat' w lp ls 13 notitle, \
'pes_ooCIs0.dat' w lp ls 18 notitle, \
'pes_ooCIs2.dat' w lp ls 18 notitle, \
'pes_ooCIo1.dat' w lp ls 14 notitle, \
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
'pes_ooCIo2.dat' w lp ls 14 notitle, \
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
'pes_ooCIo3.dat' w lp ls 14 notitle, \
'pes_fci.dat' w lp ls 2 notitle, \
[xmin:xmax] f0(x) w l ls 9 notitle, \
[xmin:xmax] f1(x) w l ls 9 notitle, \
[xmin:xmax] f2(x) w l ls 9 notitle, \
[xmin:xmax] f3(x) w l ls 9 notitle, \
[xmin:xmax] f4(x) w l ls 9 notitle, \
[xmin:xmax] f5(x) w l ls 9 notitle, \
[xmin:xmax] f6(x) w l ls 9 notitle, \
[xmin:xmax] f7(x) w l ls 9 notitle, \
[xmin:xmax] f8(x) w l ls 9 notitle, \
[xmin:xmax] f9(x) w l ls 9 notitle, \
[xmin:xmax] f10(x) w l ls 9 notitle, \
[xmin:xmax] f11(x) w l ls 9 notitle, \
[xmin:xmax] f12(x) w l ls 9 notitle, \
[xmin:xmax] f13(x) w l ls 9 notitle, \
[xmin:xmax] f14(x) w l ls 9 notitle, \
[xmin:xmax] f15(x) w l ls 9 notitle, \
[xmin:xmax] f16(x) w l ls 9 notitle, \
[xmin:xmax] f17(x) w l ls 9 notitle, \
[xmin:xmax] f18(x) w l ls 9 notitle, \
[xmin:xmax] f19(x) w l ls 9 notitle, \
[xmin:xmax] f20(x) w l ls 9 notitle, \
[xmin:xmax] f21(x) w l ls 9 notitle, \
[xmin:xmax] f22(x) w l ls 9 notitle, \
[xmin:xmax] f23(x) w l ls 9 notitle, \
[xmin:xmax] f24(x) w l ls 9 notitle
###################################################################################
###################################################################################
pause -1

295
HF_cc-pvtz/fit_eq.sh Executable file
View File

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

68
HF_cc-pvtz/force.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'force.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[-0.1:4.1]
# VIEW 1:
set yrange[2.10:2.90]
set format y "%.2f"
###################################################################################
###################################################################################
set xtics 1
set ytics 0.1
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 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 xlabel 'Computational scaling'
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
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
###################################################################################
###################################################################################
#pause -1

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

91
HF_cc-pvtz/freq.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'freq.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set xrange[-0.1:4.1]
#set xtics 1
# VIEW 1:
set yrange[4000:4700]
set ytics 100
mass1=1.0078250321
mass2=18.9984032
#set format y "%.2f"
set xrange[1:1e8]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 2 linecolor rgb "gray60"
set style line 2 dt 1 lw 2 linecolor rgb "black"
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel "Vibrational frequency (cm^{-1})"
#set ylabel "Force constant (Hartree/a_{0}^2)"
hartree = 4.3597447222071e-18 # joules
bohr = 1./18897161646.321 # m
amu = 1.6605402e-27 # kg
c = 299792458.0 # m/s
mole = 6.02214076e23
mu=mass1*mass2/(mass1+mass2)*amu
#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01
fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \
'det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \
'det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \
'det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 13 notitle, \
'det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 18 notitle, \
'det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

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

42
HF_cc-pvtz/pes_CISD.dat Normal file
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0.5 -99.63029690
0.55 -99.87841905
0.6 -100.04523458
0.65 -100.15654518
0.7 -100.22951806
0.75 -100.27577668
0.8 -100.30330384
0.85 -100.31768893
0.9 -100.32281574
0.95 -100.32146321
1.0 -100.31561188
1.05 -100.30668834
1.1 -100.29572838
1.15 -100.28348488
1.2 -100.27050536
1.25 -100.25718598
1.3 -100.24381022
1.35 -100.23058074
1.4 -100.21764027
1.45 -100.20508815
1.5 -100.19299262
1.6 -100.17033531
1.7 -100.14985144
1.8 -100.13155560
1.9 -100.11536362
2.0 -100.10113468
2.1 -100.08870373
2.2 -100.07789618
2.3 -100.06854548
2.4 -100.06048891
2.5 -100.05357482
2.6 -100.04765781
2.7 -100.05792588
2.8 -100.03830457
2.9 -100.03464187
3.0 -100.03152471
3.5 -100.02167376
4.0 -100.01728155
4.5 -100.01526813
5.0 -100.01432144
5.5 -100.01009892
6.0 -100.01360897

42
HF_cc-pvtz/pes_CISDT.dat Normal file
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@ -0,0 +1,42 @@
0.5 -99.63481051
0.55 -99.88306216
0.6 -100.05001852
0.65 -100.16147913
0.7 -100.23460933
0.75 -100.28103196
0.8 -100.30873806
0.85 -100.32329035
0.9 -100.32859837
0.95 -100.32743284
1.0 -100.32177472
1.05 -100.31305187
1.1 -100.30230101
1.15 -100.29027695
1.2 -100.27752948
1.25 -100.26445707
1.3 -100.25134682
1.35 -100.23840477
1.4 -100.22577761
1.45 -100.21356956
1.5 -100.20185389
1.6 -100.18008469
1.7 -100.16069135
1.8 -100.14372049
1.9 -100.12910274
2.0 -100.11674566
2.1 -100.10628559
2.2 -100.09766224
2.3 -100.09058418
2.4 -100.08481726
2.5 -100.08014130
2.6 -100.07635836
2.7 -100.07329549
2.8 -100.07080830
2.9 -100.06886532
3.0 -100.06711550
3.5 -100.06216032
4.0 -100.05993805
4.5 -100.05874743
5.0 -100.05799959
5.5 -100.05747688
6.0 -100.05708414

42
HF_cc-pvtz/pes_CIo1.5.dat Normal file
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@ -0,0 +1,42 @@
0.5 -99.46906382
0.55 -99.71577822
0.6 -99.88078196
0.65 -99.99038166
0.7 -100.06161528
0.75 -100.10668569
0.8 -100.13346980
0.85 -100.14673255
0.9 -100.15216535
0.95 -100.15134784
1.0 -100.14549217
1.05 -100.13671589
1.1 -100.12613021
1.15 -100.11446887
1.2 -100.10225267
1.25 -100.08985551
1.3 -100.07752946
1.35 -100.06544001
1.4 -100.05373943
1.45 -100.04262838
1.5 -100.03228247
1.6 -100.01382689
1.7 -99.99785399
1.8 -99.98422546
1.9 -99.97282431
2.0 -99.96344040
2.1 -99.95581336
2.2 -99.94967118
2.3 -99.94475522
2.4 -99.94083065
2.5 -99.93770222
2.6 -99.93521179
2.7 -99.93323845
2.8 -99.93168079
2.9 -99.93045277
3.0 -99.92947979
3.5 -99.92684795
4.0 -99.92595530
4.5 -99.92571624
5.0 -99.92574330
5.5 -99.92586496
6.0 -99.92600639

42
HF_cc-pvtz/pes_CIo1.dat Normal file
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@ -0,0 +1,42 @@
0.5 -99.42122972
0.55 -99.66950928
0.6 -99.83466713
0.65 -99.94476757
0.7 -100.01869728
0.75 -100.06129699
0.8 -100.08642909
0.85 -100.09984195
0.9 -100.10390673
0.95 -100.10111410
1.0 -100.09427044
1.05 -100.08457527
1.1 -100.07306830
1.15 -100.06056771
1.2 -100.04764881
1.25 -100.03469010
1.3 -100.02199733
1.35 -100.00986846
1.4 -99.99851147
1.45 -99.98797706
1.5 -99.97821506
1.6 -99.96087663
1.7 -99.94644542
1.8 -99.93473628
1.9 -99.92546601
2.0 -99.91832114
2.1 -99.91295937
2.2 -99.90904102
2.3 -99.90625460
2.4 -99.90433458
2.5 -99.90305675
2.6 -99.90226262
2.7 -99.90195474
2.8 -99.90145460
2.9 -99.90121763
3.0 -99.90106868
3.5 -99.90060276
4.0 -99.90018660
4.5 -99.89992389
5.0 -99.89991655
5.5 -99.90006695
6.0 -99.90026829

42
HF_cc-pvtz/pes_CIo2.5.dat Normal file
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@ -0,0 +1,42 @@
0.5 -99.63406932
0.55 -99.88230283
0.6 -100.04922212
0.65 -100.16066278
0.7 -100.23383491
0.75 -100.28019296
0.8 -100.30786389
0.85 -100.32242211
0.9 -100.32776003
0.95 -100.32663318
1.0 -100.32102589
1.05 -100.31237132
1.1 -100.30170923
1.15 -100.28979373
1.2 -100.27718547
1.25 -100.26427360
1.3 -100.25134834
1.35 -100.23861723
1.4 -100.22622888
1.45 -100.21428904
1.5 -100.20287098
1.6 -100.18176602
1.7 -100.16309164
1.8 -100.14686341
1.9 -100.13298525
2.0 -100.12128346
2.1 -100.11154026
2.2 -100.10351425
2.3 -100.09696572
2.4 -100.09166295
2.5 -100.08739467
2.6 -100.08397364
2.7 -100.08125105
2.8 -100.07904478
2.9 -100.07729129
3.0 -100.07587655
3.5 -100.07200713
4.0 -100.07066091
4.5 -100.07019201
5.0 -100.07005120
5.5 -100.07003616
6.0 -100.07006441

42
HF_cc-pvtz/pes_CIo2.dat Normal file
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@ -0,0 +1,42 @@
0.5 -99.63133576
0.55 -99.87954667
0.6 -100.04638313
0.65 -100.15771323
0.7 -100.23078288
0.75 -100.27702355
0.8 -100.30456204
0.85 -100.31898992
0.9 -100.32416779
0.95 -100.32286817
1.0 -100.31707953
1.05 -100.30822560
1.1 -100.29734583
1.15 -100.28519818
1.2 -100.27233322
1.25 -100.25914746
1.3 -100.24592541
1.35 -100.23287333
1.4 -100.22013659
1.45 -100.20781381
1.5 -100.19597097
1.6 -100.17388649
1.7 -100.15405244
1.8 -100.13647213
1.9 -100.12105513
2.0 -100.10765486
2.1 -100.09609847
2.2 -100.08619581
2.3 -100.07776248
2.4 -100.07061594
2.5 -100.06458658
2.6 -100.05953001
2.7 -100.05539869
2.8 -100.05174103
2.9 -100.04875212
3.0 -100.04626461
3.5 -100.03881926
4.0 -100.03575427
4.5 -100.03438196
5.0 -100.03373051
5.5 -100.03340233
6.0 -100.03321853

42
HF_cc-pvtz/pes_rhf.dat Normal file
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@ -0,0 +1,42 @@
0.5 -99.3793979962
0.55 -99.6261309883
0.6 -99.7913709578
0.65 -99.9010028745
0.7 -99.9722437086
0.75 -100.016742477
0.8 -100.042504217
0.85 -100.055102282
0.9 -100.058456699
0.95 -100.055347053
1.0 -100.047758646
1.05 -100.037118863
1.1 -100.024458950
1.15 -100.010525234
1.2 -99.9958566780
1.25 -99.9808402795
1.3 -99.9657517073
1.35 -99.9507856077
1.4 -99.9360782057
1.45 -99.9217238857
1.5 -99.9077870500
1.6 -99.8813205225
1.7 -99.8568497872
1.8 -99.8343903457
1.9 -99.8138660264
2.0 -99.7951526319
2.1 -99.7781087431
2.2 -99.7625936811
2.3 -99.7484745190
2.4 -99.7356271020
2.5 -99.7239358046
2.6 -99.7132940052
2.7 -99.7036048812
2.8 -99.6947815527
2.9 -99.6867462273
3.0 -99.6794287027
3.5 -99.6515214353
4.0 -99.6337397336
4.5 -99.6219514718
5.0 -99.6137105483
5.5 -99.6076064309
6.0 -99.6028289655

42
HF_cc-pvtz/pes_s0.dat Normal file
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0.5 -99.42146715
0.55 -99.66976847
0.6 -99.83492738
0.65 -99.94502339
0.7 -100.01897452
0.75 -100.06155211
0.8 -100.08669494
0.85 -100.10011602
0.9 -100.10418209
0.95 -100.10138434
1.0 -100.09453910
1.05 -100.08484148
1.1 -100.07332546
1.15 -100.06080071
1.2 -100.04782954
1.25 -100.03477186
1.3 -100.02191431
1.35 -100.00954535
1.4 -99.99787139
1.45 -99.98693753
1.5 -99.97666436
1.6 -99.95786614
1.7 -99.94136332
1.8 -99.92698474
1.9 -99.91449904
2.0 -99.90370695
2.1 -99.89443210
2.2 -99.88649831
2.3 -99.87975842
2.4 -99.87407380
2.5 -99.86932408
2.6 -99.86546560
2.7 -99.86292117
2.8 -99.85960552
2.9 -99.85724332
3.0 -99.85532830
3.5 -99.84983027
4.0 -99.84803808
4.5 -99.84786039
5.0 -99.84859116
5.5 -99.84970125
6.0 -99.85086298

42
HF_cc-pvtz/pes_s2.dat Normal file
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0.5 -99.47019543
0.55 -99.71696210
0.6 -99.88199442
0.65 -99.99163496
0.7 -100.06297349
0.75 -100.10804019
0.8 -100.13485507
0.85 -100.14818503
0.9 -100.15371660
0.95 -100.15301881
1.0 -100.14729306
1.05 -100.13867164
1.1 -100.12827464
1.15 -100.11684387
1.2 -100.10490678
1.25 -100.09284232
1.3 -100.08090771
1.35 -100.06927477
1.4 -100.05810103
1.45 -100.04758972
1.5 -100.03792167
1.6 -100.02103549
1.7 -100.00692610
1.8 -99.99540583
1.9 -99.98628984
2.0 -99.97927604
2.1 -99.97401005
2.2 -99.97013016
2.3 -99.96731014
2.4 -99.96527056
2.5 -99.96379694
2.6 -99.96274502
2.7 -99.96207090
2.8 -99.96150782
2.9 -99.96118118
3.0 -99.96099448
3.5 -99.96096255
4.0 -99.96123644
4.5 -99.96142763
5.0 -99.96154789
5.5 -99.96162465
6.0 -99.96167535

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HF_cc-pvtz/plot.gnu Normal file
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#!/bin/gnuplot
#r=0.9 angs
efci=-100.22817351
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,3.0 enhanced color \
font 'Helvetica,18' linewidth 2
set output 'plot.eps'
xmin=-0.1
xmax=3.5
ymin=0.0
ymax=0.2
set grid
#set format y "%.0e*10^{%T}"
set format y "10^{%T}"
#set xrange[-0.1:3.1]
set xrange[-0.1:4.1]
#set yrange[0.0:0.2]
set logscale y
set yrange[1e-4:0.3]
#set yrange[1e-4:1.0]
#set xrange[1.9:3.1]
#set yrange[0.0:0.006]
set style line 1 dt 1 lw 1 linecolor rgb "gray60" pt 13 ps 1.75
set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps 1.75
set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75
set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75
set style line 11 dt 1 lw 1.5 linecolor rgb "gray60"
set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.75
set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75
set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75
set xlabel 'Computational scaling'
set ylabel 'Energy error (Hartree)'
plot 'r0.9_ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \
'r0.9_oociexc.dat' u 1:($2-efci) w l ls 11 notitle, \
'r0.9_oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \
'r0.9_cio.dat' u 1:($2-efci) w lp ls 4 notitle, \
'r0.9_oocio.dat' u 1:($2-efci) w l ls 11 notitle, \
'r0.9_oocio.dat' u 1:($2-efci) w lp ls 14 notitle
#pause -1

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

64
HF_cc-pvtz/plot_closeness.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_closeness.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-4:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.7]
set ytics 0.10
set xrange[1:1e7]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.13
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel 'Closeness error (Hartree)'
plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \
'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle
#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \
'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \
'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle
#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle

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

91
HF_cc-pvtz/plot_error.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_error.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_error.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
xmin=0.5
xmax=6.0
set xrange[0.5:6.0]
ymin=1.0e-3
ymax=1.0
# VIEW 1
set yrange[1.0e-3:1.0]
#set logscale y
set format y "10^{%T}"
# VIEW 2
set yrange[0.0:0.20]
#set yrange[0.0:0.01]
set format y "%.2f"
###################################################################################
###################################################################################
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.98
if (!exists("MP_xGAP")) MP_xGAP = 0.06
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red"
set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy error (Hartree)'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
unset ylabel
set format y ""
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_ooCIS.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIs2.dat' using 1:($4-$2) w l ls 8 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_ooCIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
###################################################################################
###################################################################################

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

68
HF_cc-pvtz/plot_error_1.gnu Normal file
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#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_error.png'
set terminal postscript eps size 5.3,3.0 enhanced color \
font 'Helvetica,16' linewidth 2
set output 'plot_error.eps'
xmin=0.5
xmax=6.0
ymin=1.0e-3
ymax=1.0
set xrange[0.5:6.0]
# VIEW 1
set logscale y
set yrange[1.0e-3:1.0]
# VIEW 2
#set yrange[0.0:0.5]
# VIEW 3
#set yrange[0.0:0.08]
# VIEW 4
#set yrange[0.0:0.005]
set style line 1 dt 1 lw 2 linecolor rgb "gray"
set style line 2 dt 1 lw 2 linecolor rgb "black"
set style line 3 dt 1 lw 2 linecolor rgb "light-red"
set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
set style line 5 dt 2 lw 2 linecolor rgb "sea-green"
set style line 6 dt 1 lw 2 linecolor rgb "orange"
set style line 7 dt 2 lw 2 linecolor rgb "orange"
set style line 13 dt 1 lw 2 linecolor rgb "red"
set style line 14 dt 1 lw 2 linecolor rgb "forest-green"
set style line 15 dt 2 lw 2 linecolor rgb "forest-green"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \
'< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \
'< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \
'< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \
'< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 13 notitle, \
'< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 13 notitle, \
'< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 15 notitle, \
'< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 15 notitle, \
'< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 14 notitle, \
'< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle
# '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
# '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \
# '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \
# '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \
# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \
#pause -1

45
HF_cc-pvtz/plot_frac.gnu Normal file
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#!/bin/gnuplot
set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
set output 'plot_frac.png'
set xrange[0.5:5.0]
# VIEW 1
#set yrange[0.0:1.0]
# VIEW 2
set yrange[0.8:1.0]
# VIEW 3
#set yrange[0.98:1.0]
set style line 1 dt 1 lw 1 linecolor rgb "gray"
set style line 2 dt 1 lw 1 linecolor rgb "red"
set style line 3 dt 1 lw 1 linecolor rgb "green"
set style line 4 dt 1 lw 1 linecolor rgb "blue"
set style line 5 dt 2 lw 1 linecolor rgb "blue"
set style line 6 dt 1 lw 1 linecolor rgb "orange"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy error (Hartree)'
plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_g4.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_g6.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_g8.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_g10.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_g12.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_g14.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_g16.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \
'< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle
# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \
#pause -1

145
HF_cc-pvtz/plot_pes.gnu Normal file
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@ -0,0 +1,145 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_pes.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[0.5:6.0]
xmin=0.5
xmax=6.0
set ytics 0.1
# VIEW 1:
#set yrange[-199.11:-198.90]
# VIEW 2:
set yrange[-100.35:-99.80]
ymin=-100.25
ymax=-99.85
###################################################################################
###################################################################################
set format y "%.1f"
if (!exists("MP_LEFT")) MP_LEFT = 0.19
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.05
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
set style line 2 dt 1 lw 3 linecolor rgb "black"
set style line 3 dt 1 lw 3 linecolor rgb "light-red"
set style line 4 dt 1 lw 3 linecolor rgb "sea-green"
set style line 5 dt 2 lw 3 linecolor rgb "sea-green"
set style line 6 dt 1 lw 3 linecolor rgb "orange"
set style line 7 dt 2 lw 3 linecolor rgb "orange"
set style line 8 dt 1 lw 3 linecolor rgb "medium-blue"
set xlabel "Distance ({\305})"
set ylabel 'Energy (Hartree)'
# get the relation of x- and y-range
dx = xmax-xmin
dy = ymax-ymin
s1 = dx/dy
# get ratio of axes
#s2 = 3.0/5.3
s2 = 5.3/5.3*2
# helper function for getting the rotation angle of the labels in degree
deg(x) = x/pi*180.0
r(x) = deg(atan(s1*s2*x))
# function for fitting
f(x) = a*x+b
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
#set label 2 'CISD' at 5.0,-99.942 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [2.5:3.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
#set label 3 'CISDT' at 3.0,-100.010 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
#set label 3 'CISDT' at 5.0,-99.989 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b
#set label 11 'CIo1' at 5.0,-99.870 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
#set label 12 'CIo2' at 5.0,-99.964 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
#set label 13 'CIo3' at 5.0,-100.017 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
#set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_CISD.dat' w l ls 3 notitle, \
'pes_CISDT.dat' w l ls 3 notitle, \
'pes_s0.dat' w l ls 8 notitle, \
'pes_s2.dat' w l ls 8 notitle, \
'pes_s4.dat' w l ls 8 notitle, \
'pes_CIo1.dat' w l ls 4 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
'pes_CIo2.5.dat' w l ls 5 notitle, \
'pes_CIo3.dat' w l ls 4 notitle, \
'pes_fci.dat' w l ls 2 notitle
unset label
unset ylabel
set format y ""
a=0; b=0
fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
#set label 2 'ooCISD' at 5.0,-99.951 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
#set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b
#set label 11 'ooCIo1' at 5.0,-99.893 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b
#set label 12 'ooCIo2' at 5.0,-99.983 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [3.0:5.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
#set label 13 'ooCIo3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
#set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_ooCIS.dat' w l ls 3 notitle, \
'pes_ooCISD.dat' w l ls 3 notitle, \
'pes_ooCISDT.dat' w l ls 3 notitle, \
'pes_ooCIs0.dat' w l ls 8 notitle, \
'pes_ooCIs2.dat' w l ls 8 notitle, \
'pes_ooCIo1.dat' w l ls 4 notitle, \
'pes_ooCIo1.5.dat' w l ls 5 notitle, \
'pes_ooCIo2.dat' w l ls 4 notitle, \
'pes_ooCIo2.5.dat' w l ls 5 notitle, \
'pes_ooCIo3.dat' w l ls 4 notitle, \
'pes_fci.dat' w l ls 2 notitle
###################################################################################
###################################################################################

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

102
HF_cc-pvtz/plot_pes_1.gnu Normal file
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@ -0,0 +1,102 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,3.0 enhanced color \
font 'Helvetica,18' linewidth 2
set output 'plot_pes.eps'
xmin=0.5
xmax=6.0
ymin=-100.25
ymax=-99.85
set xrange[0.5:6.0]
set yrange[-100.25:-99.85]
# ZOOM:
#set xrange[2.0:12.0]
#set yrange[-100.05:-99.94]
set style line 1 dt 1 lw 1 linecolor rgb "gray60"
set style line 2 dt 1 lw 2 linecolor rgb "black"
set style line 3 dt 1 lw 2 linecolor rgb "light-red"
set style line 4 dt 1 lw 2 linecolor rgb "sea-green"
set style line 5 dt 1 lw 1 linecolor rgb "sea-green"
set style line 6 dt 1 lw 2 linecolor rgb "orange"
set style line 7 dt 2 lw 2 linecolor rgb "orange"
set style line 11 dt 1 lw 2 linecolor rgb "gray60"
set style line 13 dt 2 lw 2 linecolor rgb "light-red"
set style line 14 dt 2 lw 2 linecolor rgb "sea-green"
set style line 15 dt 2 lw 1 linecolor rgb "sea-green"
set xlabel 'Distance (angstrom)'
set ylabel 'Energy (Hartree)'
# get the relation of x- and y-range
dx = xmax-xmin
dy = ymax-ymin
s1 = dx/dy
# get ratio of axes
s2 = 3.0/5.3
# helper function for getting the rotation angle of the labels in degree
deg(x) = x/pi*180.0
r(x) = deg(atan(s1*s2*x))
# function for fitting
f(x) = a*x+b
fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
set label 1 'RHF' at 1.3,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20'
fit [2.5:3.5] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
set label 2 'CISD' at 3.0,-99.95 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [2.5:3.5] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
set label 3 'CISDT' at 3.0,-100.010 rotate by r(a) center tc ls 3 #font 'Verdana,20'
#fit [2.5:3.5] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20'
fit [3.0:5.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
set label 12 'CIo2' at 4.0,-99.962 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [3.0:5.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
set label 13 'CIo3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20'
#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20'
fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20'
plot 'pes_rhf.dat' w l ls 1 notitle, \
'pes_s4.e2.dat' w l ls 3 notitle, \
'pes_s6.e3.dat' w l ls 3 notitle, \
'pes_CIo1.dat' w l ls 5 notitle, \
'pes_CIo1.5.dat' w l ls 5 notitle, \
'pes_CIo2.dat' w l ls 4 notitle, \
'pes_CIo2.5.dat' w l ls 5 notitle, \
'pes_CIo3.dat' w l ls 4 notitle, \
'pes_ooCISD.dat' w l ls 11 notitle, \
'pes_ooCISDT.dat' w l ls 11 notitle, \
'pes_ooCIo1.dat' w l ls 1 notitle, \
'pes_ooCIo1.5.dat' w l ls 1 notitle, \
'pes_ooCIo2.dat' w l ls 11 notitle, \
'pes_ooCISD.dat' w l ls 13 notitle, \
'pes_ooCISDT.dat' w l ls 13 notitle, \
'pes_ooCIo1.dat' w l ls 15 notitle, \
'pes_ooCIo1.5.dat' w l ls 15 notitle, \
'pes_ooCIo2.dat' w l ls 14 notitle, \
'pes_fci.dat' w l ls 2 notitle
# 'pes_ccsd.dat' w l ls 6 notitle, \
# 'pes_pccd.dat' w l ls 6 notitle, \
# 'pes_ccsdt.dat' w l ls 6 notitle, \
# 'pes_CIo3.5.dat' w l ls 5 notitle, \
# 'pes_s8.e4.dat' w l ls 3 notitle, \
# 'pes_CIo4.dat' w l ls 4 notitle, \
# 'pes_s0.e2.dat' w l ls 1 notitle, \
# 'pes_s2.e2.dat' w l ls 1 notitle, \
# 'pes_s2.e3.dat' w l ls 1 notitle, \
# 'pes_s4.e3.dat' w l ls 1 notitle, \
# 'pes_s0.e4.dat' w l ls 1 notitle, \
# 'pes_s2.e4.dat' w l ls 1 notitle, \
# 'pes_s4.e4.dat' w l ls 1 notitle, \
#pause -1

66
HF_cc-pvtz/plot_stat.gnu Normal file
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@ -0,0 +1,66 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'plot_stat.eps'
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
#set yrange[1e-4:1]
#set logscale y
#set format y "10^{%T}"
set yrange[0:0.3]
set ytics 0.10
set xrange[1:1e7]
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 'Computational scaling'
set xlabel 'Number of determinants'
set ylabel 'Nonparallelity error (Hartree)'
plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \
'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \
'stat_CIo.dat' u ($3):($4) w lp ls 4 notitle
#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
unset ylabel
unset label
set format y ""
plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \
'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \
'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle
#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle

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

17
HF_cc-pvtz/run_stat.sh Executable file
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@ -0,0 +1,17 @@
#!/bin/bash
norbitals=43
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

9
HF_cc-pvtz/table.dat Normal file
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@ -0,0 +1,9 @@
1
0 312
156 6396 26676
0 35568 693576 731120
4446 346788 4939506 20288580 5757570
0 658008 24346296 164502000
36556 4057716 75012912
0 2632032
118441

10
HF_cc-pvtz/xe.dat Normal file
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@ -0,0 +1,10 @@
RHF 0.898387
hfCIS 0.898387
hfCISD 0.912489
hfCISDT 0.914053
hfCIs0 0.9021
hfCIs2 0.916055
hfCIo1 0.902105
hfCIo1.5 0.915066
hfCIo2 0.912931
hfCIo2.5 0.914352

76
HF_cc-pvtz/xe.gnu Normal file
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@ -0,0 +1,76 @@
#!/bin/gnuplot
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
#set output 'plot_pes.png'
#set terminal postscript eps size 5.3,3.0 enhanced color \
set terminal postscript eps size 5.3,5.3 enhanced color \
font 'Helvetica,24' linewidth 2
set output 'xe.eps'
set encoding iso_8859_1
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
set xrange[1:1e8]
set logscale x
set format x "10^{%T}"
set xtics 10**2
set mxtics 1
# VIEW 1:
set yrange[0.89:0.93]
set format y "%.2f"
set ytics 0.01
###################################################################################
###################################################################################
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
if (!exists("MP_LEFT")) MP_LEFT = 0.15
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
if (!exists("MP_TOP")) MP_TOP = 0.97
if (!exists("MP_xGAP")) MP_xGAP = 0.08
if (!exists("MP_yGAP")) MP_yGAP = 0.08
set multiplot layout 1,2 rowsfirst \
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
set style line 1 dt 1 lw 2 linecolor rgb "gray60"
set style line 2 dt 1 lw 2 linecolor rgb "black"
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
set xlabel 'Number of determinants'
set ylabel "Equilibrium distance ({\305})"
###################################################################################
###################################################################################
# SYSTEM DEPENDENT PART:
plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \
'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \
'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \
# 'xe_ooCI.dat' w lp ls 13 notitle, \
# 'xe_ooCIo.dat' w lp ls 14 notitle
unset ylabel
unset label
set format y ""
plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \
'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \
'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \
'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle
###################################################################################
###################################################################################
#pause -1

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

9
HF_cc-pvtz/xe0.dat Normal file
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@ -0,0 +1,9 @@
xe1 0.898387
xe2 0.912489
xe3 0.914053
xe5 0.9021
xe6 0.916055
xe8 0.902105
xe9 0.915066
xe10 0.912931
xe11 0.914352

24
Manuscript/seniority.tex
View File

@ -107,7 +107,7 @@ Alternatively, CI methods based on the seniority number \cite{Ring_1980} have be
In short, the seniority number $s$ is the number of unpaired electrons in a given determinant.
The seniority zero ($s = 0$) sector has been shown to be the most important for static correlation, while higher sectors tend to contribute progressively less ~\cite{Bytautas_2011,Bytautas_2015,Alcoba_2014b,Alcoba_2014}.
% scaling
However, already at the CIs0 level the number of determinants scale exponentially with $N$, since excitations of all excitation degrees $e$ are included.
However, already at the sCI0 level the number of determinants scale exponentially with $N$, since excitations of all excitation degrees $e$ are included.
Therefore, despite the encouraging successes of seniority-based CI methods, their unfourable computational scaling restricts applications to very small systems.
Besides CI, other methods that exploit the concpet of seniority number have been pursued. \cite{Henderson_2014,Chen_2015,Bytautas_2018}
% Seniority Number in Valence Bond Theory
@ -115,6 +115,10 @@ Besides CI, other methods that exploit the concpet of seniority number have been
% Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces
%https://doi.org/10.1016/j.comptc.2018.08.011
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\section{Hierarchy configuration interaction}
\label{sec:hCI}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
At this point, we notice the current dicothomy.
When targeting static correlation, seniority-based CI methods tend to have a better performance than excitation-based CI, despite the higher computational cost.
@ -318,8 +322,8 @@ Inspection of the PECs (see SI) reveal that the lower NPE in the hCI results ste
This result demonstrates the importance of higher-order excitations with low seniority number in this strong correlation regime, which are accounted for in hCI but not in excitation-based CI (for a given scaling with the number of determinants).
%The situation at the Franck-Condon region will be discussed later.
%
Meanwhile, the first level of seniority-based CI (CIs0, which is the same as doubly-occupied CI) tends to offer a rather low NPE when compare to the other CI methods with a similar number of determinants (hCI2.5 and CISDT).
However, convergence is clearly slower for the next levels (CIs2 and CIs4), while excitation-based CI and specially hCI methods converge faster.
Meanwhile, the first level of seniority-based CI (sCI0, which is the same as doubly-occupied CI) tends to offer a rather low NPE when compare to the other CI methods with a similar number of determinants (hCI2.5 and CISDT).
However, convergence is clearly slower for the next levels (sCI2 and sCI4), while excitation-based CI and specially hCI methods converge faster.
%
For the symmetric dissociation of linear \ce{H4} and \ce{H8} the performance of hCI and excitation-based CI are similar, both being superior to seniority-based CI.
@ -394,12 +398,20 @@ Now we discuss the role of further optimizing the orbitals for each given CI met
\fk{in progress...}
In hCI, each next step of the hierarchy brings different blocks of determinants which share the same computational scaling with respect to the number of electrons.
Here we have proposed a new scheme for truncating the Hilbert space in configuration interaction calculations, named hCI.
By merging the excitation degree and the seniority number into a single hierarchy parameter,
the hCI method ensures that all classes of determinants sharing the same scaling with the number of electrons are included in each level of the hierarchy.
We evaluated the performance of hCI against the traditional excitation-based CI and seniority-based CI,
by comparing PECs for dissociation of 6 systems, going from single to multiple bond breaking.
One of our key findings is that the NPE decreases faster with our hybrid hCI method than with either excitation-based or seniority-based CI.
Our key finding is that the overall performance of hCI either surpasses or equals those of excitation-based CI and seniority-based CI.
The superiority of hCI methods is more noticeable for the nonparallelity errors, but and also be seen for the equilibrium geometries and vibrational frequencies.
For the challenging cases of \ce{H4} and \ce{H8}, hCI and excitation-based CI perform similarly.
We also found surprisingly good performances for the first level of hCI (hCI1) and the orbital optimized version of CIS (ooCIS),
given their very favourable computational scaling.
One important conclusion is that orbital optimization is not necessarily a recommended strategy, depending on the properties one is interested in.
While orbital optimization will certainly improve the energy at a particular geometry, such improvement may vary largely on the geometry, which may or may not decrease the NPE.
While optimization the orbitals will certainly improve the energy at a particular geometry, such improvement may vary largely along the PEC, which may or may not decrease the NPE.
One should also bear in mind that the orbital optimization is always accompanied with well-known challenges (several solutions, convergence issues)
and may imply in a significant computational burden (associated with the calculations of the orbital gradient, Hessian, and the many iterations that are often required).
In this sense, stepping up in the CI hierarchy might be a more straightforward and possibly cheaper alternative than optimizing the orbitals.