add scripts
This commit is contained in:
kossoski
parent
afc1d8d150
commit
f1ee847546
98
Be2_cc-pvtz/compute_NPE.pl
Executable file
98
Be2_cc-pvtz/compute_NPE.pl
Executable file
@ -0,0 +1,98 @@
|
|||||||
|
#!/usr/bin/perl
|
||||||
|
|
||||||
|
use warnings;
|
||||||
|
use strict;
|
||||||
|
use List::Util qw(min max);
|
||||||
|
|
||||||
|
my $case = $ARGV[0];
|
||||||
|
my $xcut = $ARGV[1];
|
||||||
|
|
||||||
|
my(@files,@index,$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);
|
||||||
|
$outfile = "stat_CIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_ooCIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_CI.dat";
|
||||||
|
}
|
||||||
|
elsif($case==4){
|
||||||
|
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
|
||||||
|
@index = qw( 0 1 2 3);
|
||||||
|
$outfile = "stat_ooCI.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);
|
||||||
|
|
||||||
|
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] $npe $closeness $maxy $miny \n";
|
||||||
|
}
|
||||||
|
# }
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
close(Fo);
|
||||||
10
Be2_cc-pvtz/cp_to_manuscript.sh
Executable file
10
Be2_cc-pvtz/cp_to_manuscript.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
mol='be2'
|
||||||
|
|
||||||
|
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
|
||||||
301
Be2_cc-pvtz/fit_eq.gnu
Normal file
301
Be2_cc-pvtz/fit_eq.gnu
Normal file
@ -0,0 +1,301 @@
|
|||||||
|
#!/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:
|
||||||
|
set xrange[2.0:10.0]
|
||||||
|
xmin=2.10
|
||||||
|
xmax=2.60
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
#set yrange[-29.256:-29.238]
|
||||||
|
set yrange[-29.26:-29.1]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel "Distance ({\305})"
|
||||||
|
set ylabel 'Energy (Hartree)'
|
||||||
|
|
||||||
|
# check if file exists
|
||||||
|
file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'"))
|
||||||
|
D0=0.0;a0=2.0;xe0=1.0;C0=0.0
|
||||||
|
D1=0.0;a1=2.0;xe1=1.0;C1=0.0
|
||||||
|
D2=0.0;a2=2.0;xe2=1.0;C2=0.0
|
||||||
|
D3=0.0;a3=2.0;xe3=1.0;C3=0.0
|
||||||
|
D4=0.0;a4=2.0;xe4=1.0;C4=0.0
|
||||||
|
D5=0.0;a5=2.0;xe5=1.0;C5=0.0
|
||||||
|
D6=0.0;a6=2.0;xe6=1.0;C6=0.0
|
||||||
|
D7=0.0;a7=2.0;xe7=1.0;C7=0.0
|
||||||
|
D8=0.0;a8=2.0;xe8=1.0;C8=0.0
|
||||||
|
D9=0.0;a9=2.0;xe9=1.0;C9=0.0
|
||||||
|
D10=0.0;a10=2.0;xe10=1.0;C10=0.0
|
||||||
|
D11=0.0;a11=2.0;xe11=1.0;C11=0.0
|
||||||
|
D12=0.0;a12=2.0;xe12=1.0;C12=0.0
|
||||||
|
D13=0.0;a13=2.0;xe13=1.0;C13=0.0
|
||||||
|
D14=0.0;a14=2.0;xe14=1.0;C14=0.0
|
||||||
|
D15=0.0;a15=2.0;xe15=1.0;C15=0.0
|
||||||
|
D16=0.0;a16=2.0;xe16=1.0;C16=0.0
|
||||||
|
D17=0.0;a17=2.0;xe17=1.0;C17=0.0
|
||||||
|
D18=0.0;a18=2.0;xe18=1.0;C18=0.0
|
||||||
|
|
||||||
|
# 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=2.0; 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=2.0; 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=2.0; 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=2.0; 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=2.0; xe4=STATS_pos_min_y; C4=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D4=last_y-C4
|
||||||
|
fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
|
||||||
|
}
|
||||||
|
|
||||||
|
f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
|
||||||
|
filename='pes_CIo1.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a5=2.0; xe5=STATS_pos_min_y; C5=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D5=last_y-C5
|
||||||
|
print D4, a5, xe5, C5
|
||||||
|
fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
|
||||||
|
}
|
||||||
|
|
||||||
|
f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
|
||||||
|
filename='pes_CIo1.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a6=2.0; xe6=STATS_pos_min_y; C6=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D6=last_y-C6
|
||||||
|
fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
|
||||||
|
}
|
||||||
|
|
||||||
|
f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
|
||||||
|
filename='pes_CIo2.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a7=2.0; xe7=STATS_pos_min_y; C7=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D7=last_y-C7
|
||||||
|
fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
|
||||||
|
}
|
||||||
|
|
||||||
|
f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
|
||||||
|
filename='pes_CIo2.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a8=2.0; xe8=STATS_pos_min_y; C8=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D8=last_y-C8
|
||||||
|
fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
|
||||||
|
}
|
||||||
|
|
||||||
|
f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
|
||||||
|
filename='pes_CIo3.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a9=2.0; xe9=STATS_pos_min_y; C9=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D9=last_y-C9
|
||||||
|
fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
|
||||||
|
}
|
||||||
|
|
||||||
|
f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
|
||||||
|
filename='pes_CIo3.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a10=2.0; xe10=STATS_pos_min_y; C10=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D10=last_y-C10
|
||||||
|
fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
|
||||||
|
}
|
||||||
|
|
||||||
|
f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
|
||||||
|
filename='pes_CIo4.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a11=2.0; xe11=STATS_pos_min_y; C11=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D11=last_y-C11
|
||||||
|
fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
|
||||||
|
}
|
||||||
|
|
||||||
|
f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
|
||||||
|
filename='pes_ooCISD.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a12=2.0; xe12=STATS_pos_min_y; C12=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D12=last_y-C12
|
||||||
|
fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
|
||||||
|
}
|
||||||
|
|
||||||
|
f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
|
||||||
|
filename='pes_ooCISDT.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a13=2.0; xe13=STATS_pos_min_y; C13=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D13=last_y-C13
|
||||||
|
fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
|
||||||
|
}
|
||||||
|
|
||||||
|
f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
|
||||||
|
filename='pes_ooCIo1.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a14=2.0; xe14=STATS_pos_min_y; C14=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D14=last_y-C14
|
||||||
|
fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
|
||||||
|
}
|
||||||
|
|
||||||
|
f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
|
||||||
|
filename='pes_ooCIo1.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a15=2.0; xe15=STATS_pos_min_y; C15=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D15=last_y-C15
|
||||||
|
fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
|
||||||
|
}
|
||||||
|
|
||||||
|
f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
|
||||||
|
filename='pes_ooCIo2.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a16=2.0; xe16=STATS_pos_min_y; C16=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D16=last_y-C16
|
||||||
|
fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
|
||||||
|
}
|
||||||
|
|
||||||
|
f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
|
||||||
|
filename='pes_ooCIo2.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a17=2.0; xe17=STATS_pos_min_y; C17=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D17=last_y-C17
|
||||||
|
fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
|
||||||
|
}
|
||||||
|
|
||||||
|
f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
|
||||||
|
filename='pes_ooCIo3.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a18=2.0; 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
|
||||||
|
}
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w lp ls 1 notitle, \
|
||||||
|
'pes_CISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDTQ.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo3.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo3.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCISD.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_fci.dat' w lp ls 2 notitle, \
|
||||||
|
[xmin:xmax] f0(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f1(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f2(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f3(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f4(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f5(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f6(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f7(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f8(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f9(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f10(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f11(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f12(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f13(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f14(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f15(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f16(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f17(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f18(x) w l ls 9 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
62
Be2_cc-pvtz/fit_eq.sh
Executable file
62
Be2_cc-pvtz/fit_eq.sh
Executable 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
|
||||||
57
Be2_cc-pvtz/plot.gnu
Normal file
57
Be2_cc-pvtz/plot.gnu
Normal file
@ -0,0 +1,57 @@
|
|||||||
|
#!/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.eps'
|
||||||
|
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
#r=2.3 angs
|
||||||
|
|
||||||
|
efci=-29.25540426
|
||||||
|
|
||||||
|
set xrange[-0.1:4.1]
|
||||||
|
set yrange[1e-5:1]
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set mxtics 2
|
||||||
|
set logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Energy error (Hartree)'
|
||||||
|
|
||||||
|
plot 'r2.3_ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \
|
||||||
|
'r2.3_cio.dat' u 1:($2-efci) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
#unset ytics
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'r2.3_oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \
|
||||||
|
'r2.3_oocio.dat' u 1:($2-efci) w lp ls 14 notitle
|
||||||
5
Be2_cc-pvtz/plot.sh
Executable file
5
Be2_cc-pvtz/plot.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot.gnu
|
||||||
|
epspdf plot.eps
|
||||||
|
okular plot.pdf
|
||||||
54
Be2_cc-pvtz/plot_1.gnu
Normal file
54
Be2_cc-pvtz/plot_1.gnu
Normal file
@ -0,0 +1,54 @@
|
|||||||
|
#!/bin/gnuplot
|
||||||
|
|
||||||
|
#r=2.3 angs
|
||||||
|
|
||||||
|
efci=-29.25540426
|
||||||
|
|
||||||
|
#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=1.0
|
||||||
|
|
||||||
|
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-5:1]
|
||||||
|
#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 'r2.3_ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \
|
||||||
|
'r2.3_oociexc.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||||||
|
'r2.3_oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \
|
||||||
|
'r2.3_cio.dat' u 1:($2-efci) w lp ls 4 notitle, \
|
||||||
|
'r2.3_oocio.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||||||
|
'r2.3_oocio.dat' u 1:($2-efci) w lp ls 14 notitle
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
Be2_cc-pvtz/plot_error.sh
Executable file
5
Be2_cc-pvtz/plot_error.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_error.gnu
|
||||||
|
epspdf plot_error.eps
|
||||||
|
okular plot_error.pdf
|
||||||
64
Be2_cc-pvtz/plot_error_1.gnu
Normal file
64
Be2_cc-pvtz/plot_error_1.gnu
Normal file
@ -0,0 +1,64 @@
|
|||||||
|
#!/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=2.0
|
||||||
|
xmax=10.0
|
||||||
|
ymin=0.0
|
||||||
|
ymax=0.15
|
||||||
|
|
||||||
|
set xrange[2.0:10.0]
|
||||||
|
# VIEW 1
|
||||||
|
#set logscale y
|
||||||
|
# VIEW 1
|
||||||
|
#set yrange[0.0:0.15]
|
||||||
|
# VIEW 2
|
||||||
|
set yrange[0.0:0.02]
|
||||||
|
|
||||||
|
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_s8.e4.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_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_ooCISD.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_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
|
||||||
6
Be2_cc-pvtz/plot_pes.sh
Executable file
6
Be2_cc-pvtz/plot_pes.sh
Executable file
@ -0,0 +1,6 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_pes.gnu
|
||||||
|
#gnuplot plot_pes_view2.gnu
|
||||||
|
epspdf plot_pes.eps
|
||||||
|
okular plot_pes.pdf
|
||||||
99
Be2_cc-pvtz/plot_pes_1.gnu
Normal file
99
Be2_cc-pvtz/plot_pes_1.gnu
Normal file
@ -0,0 +1,99 @@
|
|||||||
|
#!/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,16' linewidth 2
|
||||||
|
set output 'plot_pes.eps'
|
||||||
|
|
||||||
|
xmin=2.0
|
||||||
|
xmax=10.0
|
||||||
|
ymin=-29.256
|
||||||
|
ymax=-29.235
|
||||||
|
|
||||||
|
|
||||||
|
set xrange[2.0:10.0]
|
||||||
|
# VIEW 1:
|
||||||
|
#set yrange[-29.26:-29.1]
|
||||||
|
# VIEW 2:
|
||||||
|
set yrange[-29.256:-29.235]
|
||||||
|
|
||||||
|
|
||||||
|
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 (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 [2.5:3.0] [*:*] 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 [2.7:3.0] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
|
||||||
|
set label 2 'CISD' at 2.8,-29.240 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
fit [3.0:4.0] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
|
||||||
|
set label 3 'CISDT' at 3.5,-29.2418 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
fit [3.7:4.3] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
|
||||||
|
set label 4 'CISDTQ' at 4.0,-29.2492 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
||||||
|
set label 12 'CIo2' at 6.0,-29.2408 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
||||||
|
set label 13 'CIo3' at 6.0,-29.2465 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
|
||||||
|
set label 14 'CIo4' at 6.0,-29.2485 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||||
|
set label 20 'FCI' at 8.0,-29.24829 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_s8.e4.dat' w l ls 3 notitle, \
|
||||||
|
'pes_CIo4.dat' w l ls 4 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w l ls 15 notitle, \
|
||||||
|
'pes_ooCISD.dat' w l ls 13 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w l ls 15 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w l ls 14 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w l ls 15 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w l ls 14 notitle, \
|
||||||
|
'pes_fci.dat' w l ls 2 notitle
|
||||||
|
# 'pes_pccd.dat' w l ls 6 notitle, \
|
||||||
|
# 'pes_ccsd.dat' w l ls 6 notitle, \
|
||||||
|
# 'pes_ccsdt.dat' w l ls 6 notitle, \
|
||||||
|
# 'pes_g14.dat' w l ls 5 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
|
||||||
116
Be2_cc-pvtz/plot_pes_view2.gnu
Normal file
116
Be2_cc-pvtz/plot_pes_view2.gnu
Normal file
@ -0,0 +1,116 @@
|
|||||||
|
#!/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[2.0:10.0]
|
||||||
|
xmin=2.0
|
||||||
|
xmax=10.0
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[-29.256:-29.235]
|
||||||
|
ymin=-29.256
|
||||||
|
ymax=-29.235
|
||||||
|
|
||||||
|
# VIEW 2:
|
||||||
|
set yrange[-29.26:-29.12]
|
||||||
|
ymin=-29.26
|
||||||
|
ymax=-29.12
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.2f"
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.20
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.97
|
||||||
|
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 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 [2.7:3.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b
|
||||||
|
#set label 2 'CISD' at 2.8,-29.240 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
#fit [3.0:4.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b
|
||||||
|
#set label 3 'CISDT' at 3.5,-29.2418 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
#fit [3.7:4.3] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b
|
||||||
|
#set label 4 'CISDTQ' at 4.0,-29.2492 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
#fit [5.0:7.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
||||||
|
#set label 12 'CIo2' at 7.0,-29.2408 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
#fit [5.0:7.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
||||||
|
#set label 13 'CIo3' at 7.0,-29.2465 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
#fit [5.0:7.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
|
||||||
|
#set label 14 'CIo4' at 6.0,-29.2485 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
#fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||||
|
#set label 20 'FCI' at 8.0,-29.24829 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_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
|
||||||
|
# 'pes_CISDTQ.dat' w l ls 3 notitle, \
|
||||||
|
# 'pes_CIo4.dat' w l ls 4 notitle, \
|
||||||
|
|
||||||
|
unset label
|
||||||
|
unset ylabel
|
||||||
|
set format y ""
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w l ls 1 notitle, \
|
||||||
|
'pes_ooCISD.dat' w l ls 3 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w l ls 3 notitle, \
|
||||||
|
'pes_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
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
51
Be2_cc-pvtz/plot_stat.gnu
Normal file
51
Be2_cc-pvtz/plot_stat.gnu
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
#!/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'
|
||||||
|
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
set xrange[-0.1:4.1]
|
||||||
|
set yrange[1e-5:1e-1]
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set mxtics 1
|
||||||
|
set logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Nonparallelity error (Hartree)'
|
||||||
|
|
||||||
|
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
|
||||||
|
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
|
||||||
|
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
|
||||||
10
Be2_cc-pvtz/plot_stat.sh
Executable file
10
Be2_cc-pvtz/plot_stat.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
./compute_NPE.pl 1 10.0
|
||||||
|
./compute_NPE.pl 2 10.0
|
||||||
|
./compute_NPE.pl 3 10.0
|
||||||
|
./compute_NPE.pl 4 10.0
|
||||||
|
|
||||||
|
gnuplot plot_stat.gnu
|
||||||
|
epspdf plot_stat.eps
|
||||||
|
okular plot_stat.pdf
|
||||||
70
Be2_cc-pvtz/xe.gnu
Normal file
70
Be2_cc-pvtz/xe.gnu
Normal file
@ -0,0 +1,70 @@
|
|||||||
|
#!/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[-0.1:4.1]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[2.20:2.50]
|
||||||
|
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
|
||||||
|
|
||||||
|
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 "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#, \
|
||||||
|
# 'xe_ooCI.dat' w lp ls 13 notitle, \
|
||||||
|
# 'xe_ooCIo.dat' w lp ls 14 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
set format y ""
|
||||||
|
|
||||||
|
plot 'xe_FCI.dat' w l ls 2 notitle, \
|
||||||
|
'xe_ooCI.dat' w lp ls 13 notitle, \
|
||||||
|
'xe_ooCIo.dat' w lp ls 14 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
Be2_cc-pvtz/xe.sh
Executable file
5
Be2_cc-pvtz/xe.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot xe.gnu
|
||||||
|
epspdf xe.eps
|
||||||
|
okular xe.pdf
|
||||||
98
F2_cc-pvdz/compute_NPE.pl
Executable file
98
F2_cc-pvdz/compute_NPE.pl
Executable file
@ -0,0 +1,98 @@
|
|||||||
|
#!/usr/bin/perl
|
||||||
|
|
||||||
|
use warnings;
|
||||||
|
use strict;
|
||||||
|
use List::Util qw(min max);
|
||||||
|
|
||||||
|
my $case = $ARGV[0];
|
||||||
|
my $xcut = $ARGV[1];
|
||||||
|
|
||||||
|
my(@files,@index,$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);
|
||||||
|
$outfile = "stat_CIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_ooCIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_CI.dat";
|
||||||
|
}
|
||||||
|
elsif($case==4){
|
||||||
|
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
|
||||||
|
@index = qw( 0 1 2 3);
|
||||||
|
$outfile = "stat_ooCI.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);
|
||||||
|
|
||||||
|
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] $npe $closeness $maxy $miny \n";
|
||||||
|
}
|
||||||
|
# }
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
close(Fo);
|
||||||
10
F2_cc-pvdz/cp_to_manuscript.sh
Executable file
10
F2_cc-pvdz/cp_to_manuscript.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
mol='f2'
|
||||||
|
|
||||||
|
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
|
||||||
299
F2_cc-pvdz/fit_eq.gnu
Normal file
299
F2_cc-pvdz/fit_eq.gnu
Normal file
@ -0,0 +1,299 @@
|
|||||||
|
#!/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:
|
||||||
|
set xrange[0.95:8.0]
|
||||||
|
xmin=1.25
|
||||||
|
xmax=1.65
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[-199.11:-198.6]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set 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
|
||||||
|
|
||||||
|
# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
|
||||||
|
}
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w lp ls 1 notitle, \
|
||||||
|
'pes_CISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDTQ.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo3.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo3.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCISD.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_fci.dat' w lp ls 2 notitle, \
|
||||||
|
[xmin:xmax] f0(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f1(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f2(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f3(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f4(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f5(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f6(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f7(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f8(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f9(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f10(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f11(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f12(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f13(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f14(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f15(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f16(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f17(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f18(x) w l ls 9 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
62
F2_cc-pvdz/fit_eq.sh
Executable file
62
F2_cc-pvdz/fit_eq.sh
Executable 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
|
||||||
56
F2_cc-pvdz/plot.gnu
Normal file
56
F2_cc-pvdz/plot.gnu
Normal file
@ -0,0 +1,56 @@
|
|||||||
|
#!/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.eps'
|
||||||
|
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
#r=1.45 angs
|
||||||
|
efci=-199.10042765
|
||||||
|
|
||||||
|
set xrange[-0.1:4.1]
|
||||||
|
set yrange[1e-3:1]
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set mxtics 2
|
||||||
|
set logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Energy error (Hartree)'
|
||||||
|
|
||||||
|
plot 'r1.45_ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \
|
||||||
|
'r1.45_cio.dat' u 1:($2-efci) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
#unset ytics
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'r1.45_oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \
|
||||||
|
'r1.45_oocio.dat' u 1:($2-efci) w lp ls 14 notitle
|
||||||
5
F2_cc-pvdz/plot.sh
Executable file
5
F2_cc-pvdz/plot.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot.gnu
|
||||||
|
epspdf plot.eps
|
||||||
|
okular plot.pdf
|
||||||
71
F2_cc-pvdz/plot_NPE.gnu
Normal file
71
F2_cc-pvdz/plot_NPE.gnu
Normal file
@ -0,0 +1,71 @@
|
|||||||
|
#!/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=0.95
|
||||||
|
xmax=8.0
|
||||||
|
#set xrange[0.95:5.0]
|
||||||
|
set xrange[0.95:8.0]
|
||||||
|
|
||||||
|
ymin=1.0e-3
|
||||||
|
ymax=1.0
|
||||||
|
# VIEW 1
|
||||||
|
#set logscale y
|
||||||
|
#set yrange[1.0e-3:1.0]
|
||||||
|
# VIEW 2
|
||||||
|
set yrange[0.0:0.35]
|
||||||
|
# VIEW 3
|
||||||
|
#set yrange[0.0:0.15]
|
||||||
|
# VIEW 4
|
||||||
|
#set yrange[0.0:0.02]
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
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 xlabel "Distance ({\305})"
|
||||||
|
set ylabel 'Energy error (Hartree)'
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
#stats "< paste pes_fci.dat pes_rhf.dat" u 1:($4-$2) nooutput
|
||||||
|
stats "< paste pes_fci.dat pes_rhf.dat" #u ($4-$2) nooutput
|
||||||
|
|
||||||
|
print STATS_OUTOFRANGE_x
|
||||||
|
print STATS_RECORDS_x
|
||||||
|
print STATS_MIN_y
|
||||||
|
print STATS_MAX_y
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
5
F2_cc-pvdz/plot_error.sh
Executable file
5
F2_cc-pvdz/plot_error.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_error.gnu
|
||||||
|
epspdf plot_error.eps
|
||||||
|
okular plot_error.pdf
|
||||||
5
F2_cc-pvdz/plot_pes.sh
Executable file
5
F2_cc-pvdz/plot_pes.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_pes.gnu
|
||||||
|
epspdf plot_pes.eps
|
||||||
|
okular plot_pes.pdf
|
||||||
100
F2_cc-pvdz/plot_pes_1.gnu
Normal file
100
F2_cc-pvdz/plot_pes_1.gnu
Normal file
@ -0,0 +1,100 @@
|
|||||||
|
#!/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,16' linewidth 2
|
||||||
|
set output 'plot_pes.eps'
|
||||||
|
|
||||||
|
xmin=0.95
|
||||||
|
xmax=10.0
|
||||||
|
#ymin=-199.15
|
||||||
|
ymin=-199.11
|
||||||
|
ymax=--198.6
|
||||||
|
#ymax=--198.9
|
||||||
|
|
||||||
|
#set xrange[0.95:6.0]
|
||||||
|
set xrange[0.95:10.0]
|
||||||
|
# VIEW 1:
|
||||||
|
#set yrange[-199.11:-198.90]
|
||||||
|
# VIEW 2:
|
||||||
|
set yrange[-199.11:-198.6]
|
||||||
|
|
||||||
|
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 (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 [1.6:2.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
||||||
|
#set label 1 'RHF' at 1.8,-198.60 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
||||||
|
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
|
||||||
|
set label 2 'CISD' at 5.0,-198.91 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
|
||||||
|
set label 3 'CISDT' at 5.0,-198.95 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
|
||||||
|
set label 4 'CISDTQ' at 5.0,-199.037 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
|
||||||
|
fit [7.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
||||||
|
set label 12 'CIo2' at 7.0,-198.923 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [7.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
||||||
|
set label 13 'CIo3' at 7.0,-199.037 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 7.0,-199.062 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||||
|
set label 20 'FCI' at 9.0,-199.062 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_s8.e4.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_CIo3.5.dat' w l ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w l ls 4 notitle, \
|
||||||
|
'pes_ooCISD.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_ooCIo2.5.dat' w l ls 15 notitle, \
|
||||||
|
'pes_fci.dat' w l ls 2 notitle
|
||||||
|
# 'pes_ooCIo1.5.dat' w l ls 15 notitle, \
|
||||||
|
# 'pes_pccd.dat' w l ls 6 notitle, \
|
||||||
|
# 'pes_ccsd.dat' w l ls 6 notitle, \
|
||||||
|
# 'pes_ccsdt.dat' w l ls 6 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
|
||||||
51
F2_cc-pvdz/plot_stat.gnu
Normal file
51
F2_cc-pvdz/plot_stat.gnu
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
#!/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'
|
||||||
|
|
||||||
|
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 logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Nonparallelity error (Hartree)'
|
||||||
|
|
||||||
|
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
|
||||||
|
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
|
||||||
|
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
|
||||||
10
F2_cc-pvdz/plot_stat.sh
Executable file
10
F2_cc-pvdz/plot_stat.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/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
|
||||||
|
|
||||||
|
gnuplot plot_stat.gnu
|
||||||
|
epspdf plot_stat.eps
|
||||||
|
okular plot_stat.pdf
|
||||||
70
F2_cc-pvdz/xe.gnu
Normal file
70
F2_cc-pvdz/xe.gnu
Normal file
@ -0,0 +1,70 @@
|
|||||||
|
#!/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[-0.1:4.1]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[1.34:1.50]
|
||||||
|
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
|
||||||
|
|
||||||
|
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 "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#, \
|
||||||
|
# 'xe_ooCI.dat' w lp ls 13 notitle, \
|
||||||
|
# 'xe_ooCIo.dat' w lp ls 14 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
set format y ""
|
||||||
|
|
||||||
|
plot 'xe_FCI.dat' w l ls 2 notitle, \
|
||||||
|
'xe_ooCI.dat' w lp ls 13 notitle, \
|
||||||
|
'xe_ooCIo.dat' w lp ls 14 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
F2_cc-pvdz/xe.sh
Executable file
5
F2_cc-pvdz/xe.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot xe.gnu
|
||||||
|
epspdf xe.eps
|
||||||
|
okular xe.pdf
|
||||||
5
F2_cc-pvtz/plot.sh
Executable file
5
F2_cc-pvtz/plot.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot.gnu
|
||||||
|
epspdf plot.eps
|
||||||
|
okular plot.pdf
|
||||||
5
F2_cc-pvtz/plot_pes.sh
Executable file
5
F2_cc-pvtz/plot_pes.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_pes.gnu
|
||||||
|
epspdf plot_pes.eps
|
||||||
|
okular plot_pes.pdf
|
||||||
85
F2_cc-pvtz/plot_pes_1.gnu
Normal file
85
F2_cc-pvtz/plot_pes_1.gnu
Normal file
@ -0,0 +1,85 @@
|
|||||||
|
#!/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,16' linewidth 2
|
||||||
|
set output 'plot_pes.eps'
|
||||||
|
|
||||||
|
xmin=0.95
|
||||||
|
xmax=10.0
|
||||||
|
ymin=-199.35
|
||||||
|
ymax=--199.00
|
||||||
|
|
||||||
|
#set xrange[0.95:6.0]
|
||||||
|
set xrange[0.95:10.0]
|
||||||
|
# VIEW 1:
|
||||||
|
#set yrange[-199.35:-198.75]
|
||||||
|
# VIEW 2:
|
||||||
|
set yrange[-199.35:-199.00]
|
||||||
|
|
||||||
|
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 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 [1.6:2.0] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
||||||
|
#set label 1 'RHF' at 1.8,-198.60 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
||||||
|
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
|
||||||
|
set label 2 'CISD' at 5.0,-198.91 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
|
||||||
|
set label 3 'CISDT' at 5.0,-198.95 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
fit [5.0:7.0] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
|
||||||
|
set label 4 'CISDTQ' at 5.0,-199.037 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
|
||||||
|
fit [7.0:9.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
||||||
|
set label 12 'CIo2' at 7.0,-198.923 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [7.0:9.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
||||||
|
set label 13 'CIo3' at 7.0,-199.037 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 7.0,-199.062 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [7.0:9.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||||
|
set label 20 'FCI' at 9.0,-199.062 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_s8.e4.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_CIo3.5.dat' w l ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w l ls 4 notitle, \
|
||||||
|
'pes_fci.dat' w l ls 2 notitle
|
||||||
|
# 'pes_pccd.dat' w l ls 6 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
|
||||||
98
H2O_cc-pvdz/compute_NPE.pl
Executable file
98
H2O_cc-pvdz/compute_NPE.pl
Executable file
@ -0,0 +1,98 @@
|
|||||||
|
#!/usr/bin/perl
|
||||||
|
|
||||||
|
use warnings;
|
||||||
|
use strict;
|
||||||
|
use List::Util qw(min max);
|
||||||
|
|
||||||
|
my $case = $ARGV[0];
|
||||||
|
my $xcut = $ARGV[1];
|
||||||
|
|
||||||
|
my(@files,@index,$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);
|
||||||
|
$outfile = "stat_CIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_ooCIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_CI.dat";
|
||||||
|
}
|
||||||
|
elsif($case==4){
|
||||||
|
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
|
||||||
|
@index = qw( 0 1 2 3);
|
||||||
|
$outfile = "stat_ooCI.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);
|
||||||
|
|
||||||
|
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] $npe $closeness $maxy $miny \n";
|
||||||
|
}
|
||||||
|
# }
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
close(Fo);
|
||||||
10
H2O_cc-pvdz/cp_to_manuscript.sh
Executable file
10
H2O_cc-pvdz/cp_to_manuscript.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
mol='h2o'
|
||||||
|
|
||||||
|
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
|
||||||
299
H2O_cc-pvdz/fit_eq.gnu
Normal file
299
H2O_cc-pvdz/fit_eq.gnu
Normal file
@ -0,0 +1,299 @@
|
|||||||
|
#!/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:
|
||||||
|
set xrange[0.6:7.0]
|
||||||
|
xmin=0.80
|
||||||
|
xmax=1.15
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[-76.30:-75.60]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set 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
|
||||||
|
|
||||||
|
# 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=2.0; 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=2.0; 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=2.0; 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=2.0; 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=2.0; xe4=STATS_pos_min_y; C4=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D4=last_y-C4
|
||||||
|
fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
|
||||||
|
}
|
||||||
|
|
||||||
|
f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
|
||||||
|
filename='pes_CIo1.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a5=2.0; xe5=STATS_pos_min_y; C5=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D5=last_y-C5
|
||||||
|
fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
|
||||||
|
}
|
||||||
|
|
||||||
|
f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
|
||||||
|
filename='pes_CIo1.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a6=2.0; xe6=STATS_pos_min_y; C6=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D6=last_y-C6
|
||||||
|
fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
|
||||||
|
}
|
||||||
|
|
||||||
|
f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
|
||||||
|
filename='pes_CIo2.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a7=2.0; xe7=STATS_pos_min_y; C7=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D7=last_y-C7
|
||||||
|
fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
|
||||||
|
}
|
||||||
|
|
||||||
|
f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
|
||||||
|
filename='pes_CIo2.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a8=2.0; xe8=STATS_pos_min_y; C8=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D8=last_y-C8
|
||||||
|
fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
|
||||||
|
}
|
||||||
|
|
||||||
|
f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
|
||||||
|
filename='pes_CIo3.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a9=2.0; xe9=STATS_pos_min_y; C9=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D9=last_y-C9
|
||||||
|
fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
|
||||||
|
}
|
||||||
|
|
||||||
|
f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
|
||||||
|
filename='pes_CIo3.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a10=2.0; xe10=STATS_pos_min_y; C10=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D10=last_y-C10
|
||||||
|
fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
|
||||||
|
}
|
||||||
|
|
||||||
|
f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
|
||||||
|
filename='pes_CIo4.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a11=2.0; xe11=STATS_pos_min_y; C11=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D11=last_y-C11
|
||||||
|
fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
|
||||||
|
}
|
||||||
|
|
||||||
|
f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
|
||||||
|
filename='pes_ooCISD.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a12=2.0; xe12=STATS_pos_min_y; C12=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D12=last_y-C12
|
||||||
|
fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
|
||||||
|
}
|
||||||
|
|
||||||
|
f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
|
||||||
|
filename='pes_ooCISDT.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a13=2.0; xe13=STATS_pos_min_y; C13=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D13=last_y-C13
|
||||||
|
fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
|
||||||
|
}
|
||||||
|
|
||||||
|
f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
|
||||||
|
filename='pes_ooCIo1.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a14=2.0; xe14=STATS_pos_min_y; C14=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D14=last_y-C14
|
||||||
|
fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
|
||||||
|
}
|
||||||
|
|
||||||
|
f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
|
||||||
|
filename='pes_ooCIo1.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a15=2.0; xe15=STATS_pos_min_y; C15=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D15=last_y-C15
|
||||||
|
fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
|
||||||
|
}
|
||||||
|
|
||||||
|
f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
|
||||||
|
filename='pes_ooCIo2.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a16=2.0; xe16=STATS_pos_min_y; C16=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D16=last_y-C16
|
||||||
|
fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
|
||||||
|
}
|
||||||
|
|
||||||
|
f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
|
||||||
|
filename='pes_ooCIo2.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a17=2.0; xe17=STATS_pos_min_y; C17=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D17=last_y-C17
|
||||||
|
fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
|
||||||
|
}
|
||||||
|
|
||||||
|
f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
|
||||||
|
filename='pes_ooCIo3.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a18=2.0; 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
|
||||||
|
}
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w lp ls 1 notitle, \
|
||||||
|
'pes_CISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDTQ.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo3.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo3.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCISD.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_fci.dat' w lp ls 2 notitle, \
|
||||||
|
[xmin:xmax] f0(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f1(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f2(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f3(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f4(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f5(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f6(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f7(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f8(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f9(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f10(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f11(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f12(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f13(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f14(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f15(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f16(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f17(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f18(x) w l ls 9 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
62
H2O_cc-pvdz/fit_eq.sh
Executable file
62
H2O_cc-pvdz/fit_eq.sh
Executable 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
|
||||||
5
H2O_cc-pvdz/plot_error.sh
Executable file
5
H2O_cc-pvdz/plot_error.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_error.gnu
|
||||||
|
epspdf plot_error.eps
|
||||||
|
okular plot_error.pdf
|
||||||
46
H2O_cc-pvdz/plot_error_1.gnu
Normal file
46
H2O_cc-pvdz/plot_error_1.gnu
Normal file
@ -0,0 +1,46 @@
|
|||||||
|
#!/bin/gnuplot
|
||||||
|
|
||||||
|
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||||
|
#set output 'plot_error.png'
|
||||||
|
|
||||||
|
set xrange[0.6:7.0]
|
||||||
|
# VIEW 1
|
||||||
|
#set logscale y
|
||||||
|
#set yrange[1.0e-4:2.0]
|
||||||
|
# VIEW 2
|
||||||
|
set yrange[0.0:0.5]
|
||||||
|
|
||||||
|
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' 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_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
|
||||||
|
'< paste pes_fci.dat pes_s10.e5.dat' using 1:($4-$2) w l ls 3 notitle, \
|
||||||
|
'< paste pes_fci.dat pes_s12.e6.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_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_fci.dat' using 1:($4-$2) w l ls 2 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
|
||||||
5
H2O_cc-pvdz/plot_pes.sh
Executable file
5
H2O_cc-pvdz/plot_pes.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_pes.gnu
|
||||||
|
epspdf plot_pes.eps
|
||||||
|
okular plot_pes.pdf
|
||||||
55
H2O_cc-pvdz/plot_pes_1.gnu
Normal file
55
H2O_cc-pvdz/plot_pes_1.gnu
Normal file
@ -0,0 +1,55 @@
|
|||||||
|
#!/bin/gnuplot
|
||||||
|
|
||||||
|
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||||
|
#set output 'plot_pes.png'
|
||||||
|
|
||||||
|
set xrange[0.6:7.0]
|
||||||
|
set yrange[-76.30:-75.60]
|
||||||
|
# ZOOM:
|
||||||
|
#set xrange[0.95:1.35]
|
||||||
|
#set yrange[-109.29:-109.20]
|
||||||
|
|
||||||
|
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 (Hartree)'
|
||||||
|
|
||||||
|
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_s8.e4.dat' w l ls 3 notitle, \
|
||||||
|
'pes_s10.e5.dat' w l ls 3 notitle, \
|
||||||
|
'pes_s12.e6.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_CIo3.5.dat' w l ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w l ls 4 notitle, \
|
||||||
|
'pes_pccd.dat' w l ls 6 notitle, \
|
||||||
|
'pes_fci.dat' w l ls 2 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, \
|
||||||
|
# 'pes_s2.e5.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s4.e5.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s6.e5.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s8.e5.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s0.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s2.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s4.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s6.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s8.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s10.e6.dat' w l ls 1 notitle, \
|
||||||
|
|
||||||
|
pause -1
|
||||||
51
H2O_cc-pvdz/plot_stat.gnu
Normal file
51
H2O_cc-pvdz/plot_stat.gnu
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
#!/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'
|
||||||
|
|
||||||
|
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 logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Nonparallelity error (Hartree)'
|
||||||
|
|
||||||
|
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
|
||||||
|
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
|
||||||
|
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
|
||||||
10
H2O_cc-pvdz/plot_stat.sh
Executable file
10
H2O_cc-pvdz/plot_stat.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
./compute_NPE.pl 1 7.0
|
||||||
|
./compute_NPE.pl 2 7.0
|
||||||
|
./compute_NPE.pl 3 7.0
|
||||||
|
./compute_NPE.pl 4 7.0
|
||||||
|
|
||||||
|
gnuplot plot_stat.gnu
|
||||||
|
epspdf plot_stat.eps
|
||||||
|
okular plot_stat.pdf
|
||||||
70
H2O_cc-pvdz/xe.gnu
Normal file
70
H2O_cc-pvdz/xe.gnu
Normal file
@ -0,0 +1,70 @@
|
|||||||
|
#!/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[-0.1:4.1]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[0.94:0.97]
|
||||||
|
set format y "%.2f"
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set ytics 0.01
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
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 "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#, \
|
||||||
|
# 'xe_ooCI.dat' w lp ls 13 notitle, \
|
||||||
|
# 'xe_ooCIo.dat' w lp ls 14 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
set format y ""
|
||||||
|
|
||||||
|
plot 'xe_FCI.dat' w l ls 2 notitle, \
|
||||||
|
'xe_ooCI.dat' w lp ls 13 notitle, \
|
||||||
|
'xe_ooCIo.dat' w lp ls 14 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
H2O_cc-pvdz/xe.sh
Executable file
5
H2O_cc-pvdz/xe.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot xe.gnu
|
||||||
|
epspdf xe.eps
|
||||||
|
okular xe.pdf
|
||||||
98
H4_cc-pvdz/compute_NPE.pl
Executable file
98
H4_cc-pvdz/compute_NPE.pl
Executable file
@ -0,0 +1,98 @@
|
|||||||
|
#!/usr/bin/perl
|
||||||
|
|
||||||
|
use warnings;
|
||||||
|
use strict;
|
||||||
|
use List::Util qw(min max);
|
||||||
|
|
||||||
|
my $case = $ARGV[0];
|
||||||
|
my $xcut = $ARGV[1];
|
||||||
|
|
||||||
|
my(@files,@index,$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);
|
||||||
|
$outfile = "stat_CIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_ooCIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_CI.dat";
|
||||||
|
}
|
||||||
|
elsif($case==4){
|
||||||
|
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
|
||||||
|
@index = qw( 0 1 2 3);
|
||||||
|
$outfile = "stat_ooCI.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);
|
||||||
|
|
||||||
|
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] $npe $closeness $maxy $miny \n";
|
||||||
|
}
|
||||||
|
# }
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
close(Fo);
|
||||||
10
H4_cc-pvdz/cp_to_manuscript.sh
Executable file
10
H4_cc-pvdz/cp_to_manuscript.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
mol='h4'
|
||||||
|
|
||||||
|
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
|
||||||
425
H4_cc-pvdz/fit_diss.gnu
Normal file
425
H4_cc-pvdz/fit_diss.gnu
Normal file
@ -0,0 +1,425 @@
|
|||||||
|
#!/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=1.45
|
||||||
|
xmax=1.95
|
||||||
|
|
||||||
|
x2min=7.0
|
||||||
|
x2max=10.0
|
||||||
|
|
||||||
|
#set xrange[1.0:3.0]
|
||||||
|
set xrange[1.0:10.0]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[-2.3:-1.7]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 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 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
|
||||||
|
set xlabel "Distance (a_{0})"
|
||||||
|
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
|
||||||
|
|
||||||
|
M0=0.0;b0=1.0;xe0=1.0;N0=0.0
|
||||||
|
M1=0.0;b1=1.0;xe1=1.0;N1=0.0
|
||||||
|
M2=0.0;b2=1.0;xe2=1.0;N2=0.0
|
||||||
|
M3=0.0;b3=1.0;xe3=1.0;N3=0.0
|
||||||
|
M4=0.0;b4=1.0;xe4=1.0;N4=0.0
|
||||||
|
M5=0.0;b5=1.0;xe5=1.0;N5=0.0
|
||||||
|
M6=0.0;b6=1.0;xe6=1.0;N6=0.0
|
||||||
|
M7=0.0;b7=1.0;xe7=1.0;N7=0.0
|
||||||
|
M8=0.0;b8=1.0;xe8=1.0;N8=0.0
|
||||||
|
M9=0.0;b9=1.0;xe9=1.0;N9=0.0
|
||||||
|
M10=0.0;b10=1.0;xe10=1.0;N10=0.0
|
||||||
|
M11=0.0;b11=1.0;xe11=1.0;N11=0.0
|
||||||
|
M12=0.0;b12=1.0;xe12=1.0;N12=0.0
|
||||||
|
M13=0.0;b13=1.0;xe13=1.0;N13=0.0
|
||||||
|
M14=0.0;b14=1.0;xe14=1.0;N14=0.0
|
||||||
|
M15=0.0;b15=1.0;xe15=1.0;N15=0.0
|
||||||
|
M16=0.0;b16=1.0;xe16=1.0;N16=0.0
|
||||||
|
M17=0.0;b17=1.0;xe17=1.0;N17=0.0
|
||||||
|
M18=0.0;b18=1.0;xe18=1.0;N18=0.0
|
||||||
|
|
||||||
|
|
||||||
|
# function for fitting
|
||||||
|
|
||||||
|
f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
|
||||||
|
g0(x) = M0*(1-exp(-b0*(x-xd0)))**2+N0
|
||||||
|
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
|
||||||
|
b0=1.0; xd0=STATS_pos_min_y; N0=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D0=last_y-C0
|
||||||
|
M0=last_y-N0
|
||||||
|
fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
|
||||||
|
fit [x2min:x2max] [*:*] g0(x) filename u 1:($2) via M0,b0,xd0,N0
|
||||||
|
}
|
||||||
|
|
||||||
|
f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
|
||||||
|
g1(x) = M1*(1-exp(-b1*(x-xd1)))**2+N1
|
||||||
|
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
|
||||||
|
b1=1.0; xd1=STATS_pos_min_y; N1=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D1=last_y-C1
|
||||||
|
M1=last_y-N1
|
||||||
|
fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
|
||||||
|
fit [x2min:x2max] [*:*] g1(x) filename u 1:($2) via M1,b1,xd1,N1
|
||||||
|
}
|
||||||
|
|
||||||
|
f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
|
||||||
|
#g2(x) = M2*(1-exp(-b2*(x-xd2)))**2+N2
|
||||||
|
g2(x) = -2.0*M2*exp(-b2*(x-xd2))+N2
|
||||||
|
#g2(x) = -2.0*M2*exp(-b2*x)+N2
|
||||||
|
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
|
||||||
|
b2=1.0; xd2=STATS_pos_min_y; N2=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D2=last_y-C2
|
||||||
|
M2=last_y-N2
|
||||||
|
fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
|
||||||
|
#fit [x2min:x2max] [*:*] g2(x) filename u 1:($2) via M2,b2,xd2,N2
|
||||||
|
fit [x2min:x2max] [*:*] g2(x) filename u 1:($2) via M2,b2,N2
|
||||||
|
}
|
||||||
|
|
||||||
|
f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
|
||||||
|
g3(x) = M3*(1-exp(-b3*(x-xd3)))**2+N3
|
||||||
|
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
|
||||||
|
b3=1.0; xd3=STATS_pos_min_y; N3=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D3=last_y-C3
|
||||||
|
M3=last_y-N3
|
||||||
|
fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
|
||||||
|
fit [x2min:x2max] [*:*] g3(x) filename u 1:($2) via M3,b3,xd3,N3
|
||||||
|
}
|
||||||
|
|
||||||
|
f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
|
||||||
|
g4(x) = M4*(1-exp(-b4*(x-xd4)))**2+N4
|
||||||
|
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
|
||||||
|
b4=1.0; xd4=STATS_pos_min_y; N4=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D4=last_y-C4
|
||||||
|
M4=last_y-N4
|
||||||
|
fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
|
||||||
|
fit [x2min:x2max] [*:*] g4(x) filename u 1:($2) via M4,b4,xd4,N4
|
||||||
|
}
|
||||||
|
|
||||||
|
f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
|
||||||
|
g5(x) = M5*(1-exp(-b5*(x-xd5)))**2+N5
|
||||||
|
filename='pes_CIo1.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y
|
||||||
|
b5=1.0; xd5=STATS_pos_min_y; N5=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D5=last_y-C5
|
||||||
|
M5=last_y-N5
|
||||||
|
fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
|
||||||
|
fit [x2min:x2max] [*:*] g5(x) filename u 1:($2) via M5,b5,xd5,N5
|
||||||
|
}
|
||||||
|
|
||||||
|
f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
|
||||||
|
g6(x) = M6*(1-exp(-b6*(x-xd6)))**2+N6
|
||||||
|
filename='pes_CIo1.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y
|
||||||
|
b6=1.0; xd6=STATS_pos_min_y; N6=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D6=last_y-C6
|
||||||
|
M6=last_y-N6
|
||||||
|
fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
|
||||||
|
fit [x2min:x2max] [*:*] g6(x) filename u 1:($2) via M6,b6,xd6,N6
|
||||||
|
}
|
||||||
|
|
||||||
|
f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
|
||||||
|
g7(x) = M7*(1-exp(-b7*(x-xd7)))**2+N7
|
||||||
|
filename='pes_CIo2.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y
|
||||||
|
b7=1.0; xd7=STATS_pos_min_y; N7=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D7=last_y-C7
|
||||||
|
M7=last_y-N7
|
||||||
|
fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
|
||||||
|
fit [x2min:x2max] [*:*] g7(x) filename u 1:($2) via M7,b7,xd7,N7
|
||||||
|
}
|
||||||
|
|
||||||
|
f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
|
||||||
|
g8(x) = M8*(1-exp(-b8*(x-xd8)))**2+N8
|
||||||
|
filename='pes_CIo2.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y
|
||||||
|
b8=1.0; xd8=STATS_pos_min_y; N8=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D8=last_y-C8
|
||||||
|
M8=last_y-N8
|
||||||
|
fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
|
||||||
|
fit [x2min:x2max] [*:*] g8(x) filename u 1:($2) via M8,b8,xd8,N8
|
||||||
|
}
|
||||||
|
|
||||||
|
f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
|
||||||
|
g9(x) = M9*(1-exp(-b9*(x-xd9)))**2+N9
|
||||||
|
filename='pes_CIo3.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y
|
||||||
|
b9=1.0; xd9=STATS_pos_min_y; N9=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D9=last_y-C9
|
||||||
|
M9=last_y-N9
|
||||||
|
fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
|
||||||
|
fit [x2min:x2max] [*:*] g9(x) filename u 1:($2) via M9,b9,xd9,N9
|
||||||
|
}
|
||||||
|
|
||||||
|
f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
|
||||||
|
g10(x) = M10*(1-exp(-b10*(x-xd10)))**2+N10
|
||||||
|
filename='pes_CIo3.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y
|
||||||
|
b10=1.0; xd10=STATS_pos_min_y; N10=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D10=last_y-C10
|
||||||
|
M10=last_y-N10
|
||||||
|
fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
|
||||||
|
fit [x2min:x2max] [*:*] g10(x) filename u 1:($2) via M10,b10,xd10,N10
|
||||||
|
}
|
||||||
|
|
||||||
|
f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
|
||||||
|
g11(x) = M11*(1-exp(-b11*(x-xd11)))**2+N11
|
||||||
|
filename='pes_CIo4.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y
|
||||||
|
b11=1.0; xd11=STATS_pos_min_y; N11=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D11=last_y-C11
|
||||||
|
M11=last_y-N11
|
||||||
|
fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
|
||||||
|
fit [x2min:x2max] [*:*] g11(x) filename u 1:($2) via M11,b11,xd11,N11
|
||||||
|
}
|
||||||
|
|
||||||
|
f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
|
||||||
|
g12(x) = M12*(1-exp(-b12*(x-xd12)))**2+N12
|
||||||
|
filename='pes_ooCISD.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y
|
||||||
|
b12=1.0; xd12=STATS_pos_min_y; N12=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D12=last_y-C12
|
||||||
|
M12=last_y-N12
|
||||||
|
fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
|
||||||
|
fit [x2min:x2max] [*:*] g12(x) filename u 1:($2) via M12,b12,xd12,N12
|
||||||
|
}
|
||||||
|
|
||||||
|
f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
|
||||||
|
g13(x) = M13*(1-exp(-b13*(x-xd13)))**2+N13
|
||||||
|
filename='pes_ooCISDT.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y
|
||||||
|
b13=1.0; xd13=STATS_pos_min_y; N13=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D13=last_y-C13
|
||||||
|
M13=last_y-N13
|
||||||
|
fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
|
||||||
|
fit [x2min:x2max] [*:*] g13(x) filename u 1:($2) via M13,b13,xd13,N13
|
||||||
|
}
|
||||||
|
|
||||||
|
f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
|
||||||
|
g14(x) = M14*(1-exp(-b14*(x-xd14)))**2+N14
|
||||||
|
filename='pes_ooCIo1.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y
|
||||||
|
b14=1.0; xd14=STATS_pos_min_y; N14=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D14=last_y-C14
|
||||||
|
M14=last_y-N14
|
||||||
|
fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
|
||||||
|
fit [x2min:x2max] [*:*] g14(x) filename u 1:($2) via M14,b14,xd14,N14
|
||||||
|
}
|
||||||
|
|
||||||
|
f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
|
||||||
|
g15(x) = M15*(1-exp(-b15*(x-xd15)))**2+N15
|
||||||
|
filename='pes_ooCIo1.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
|
||||||
|
b15=1.0; xd15=STATS_pos_min_y; N15=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D15=last_y-C15
|
||||||
|
M15=last_y-N15
|
||||||
|
fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
|
||||||
|
fit [x2min:x2max] [*:*] g15(x) filename u 1:($2) via M15,b15,xd15,N15
|
||||||
|
}
|
||||||
|
|
||||||
|
f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
|
||||||
|
g16(x) = M16*(1-exp(-b16*(x-xd16)))**2+N16
|
||||||
|
filename='pes_ooCIo2.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
|
||||||
|
b16=1.0; xd16=STATS_pos_min_y; N16=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D16=last_y-C16
|
||||||
|
M16=last_y-N16
|
||||||
|
fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
|
||||||
|
fit [x2min:x2max] [*:*] g16(x) filename u 1:($2) via M16,b16,xd16,N16
|
||||||
|
}
|
||||||
|
|
||||||
|
f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
|
||||||
|
g17(x) = M17*(1-exp(-b17*(x-xd17)))**2+N17
|
||||||
|
filename='pes_ooCIo2.5.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
|
||||||
|
b17=1.0; xd17=STATS_pos_min_y; N17=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D17=last_y-C17
|
||||||
|
M17=last_y-N17
|
||||||
|
fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
|
||||||
|
fit [x2min:x2max] [*:*] g17(x) filename u 1:($2) via M17,b17,xd17,N17
|
||||||
|
}
|
||||||
|
|
||||||
|
f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
|
||||||
|
g18(x) = M18*(1-exp(-b18*(x-xd18)))**2+N18
|
||||||
|
filename='pes_ooCIo3.dat'
|
||||||
|
if ( file_exists(filename) ){
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
|
||||||
|
b18=1.0; xd18=STATS_pos_min_y; N18=STATS_min_y
|
||||||
|
stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
|
||||||
|
D18=last_y-C18
|
||||||
|
M18=last_y-N18
|
||||||
|
fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
|
||||||
|
fit [x2min:x2max] [*:*] g18(x) filename u 1:($2) via M18,b18,xd18,N18
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w lp ls 1 notitle, \
|
||||||
|
'pes_CISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDTQ.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo3.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo3.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w lp ls 4 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, \
|
||||||
|
[x2min:2*x2max] g0(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g1(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g2(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g3(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g4(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g5(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g6(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g7(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g8(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g9(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g10(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g11(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g12(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g13(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g14(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g15(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g16(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g17(x) w l ls 9 notitle, \
|
||||||
|
[x2min:2*x2max] g18(x) w l ls 9 notitle#, \
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
303
H4_cc-pvdz/fit_eq.gnu
Normal file
303
H4_cc-pvdz/fit_eq.gnu
Normal file
@ -0,0 +1,303 @@
|
|||||||
|
#!/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=1.45
|
||||||
|
xmax=1.95
|
||||||
|
#xmin=1.55
|
||||||
|
#xmax=1.85
|
||||||
|
|
||||||
|
#set xrange[1.0:3.0]
|
||||||
|
set xrange[1.0:10.0]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[-2.3:-1.7]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel "Distance (a_{0})"
|
||||||
|
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
|
||||||
|
|
||||||
|
# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
|
||||||
|
}
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w lp ls 1 notitle, \
|
||||||
|
'pes_CISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDTQ.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo3.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo3.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCISD.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_fci.dat' w lp ls 2 notitle, \
|
||||||
|
[xmin:xmax] f0(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f1(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f2(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f3(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f4(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f5(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f6(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f7(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f8(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f9(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f10(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f11(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f12(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f13(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f14(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f15(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f16(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f17(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f18(x) w l ls 9 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
62
H4_cc-pvdz/fit_eq.sh
Executable file
62
H4_cc-pvdz/fit_eq.sh
Executable 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
|
||||||
167
H4_cc-pvdz/fit_eq_0.gnu
Normal file
167
H4_cc-pvdz/fit_eq_0.gnu
Normal file
@ -0,0 +1,167 @@
|
|||||||
|
#!/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=1.45
|
||||||
|
xmax=1.95
|
||||||
|
|
||||||
|
#set xrange[1.0:3.0]
|
||||||
|
#set xrange[1.0:10.0]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
#set yrange[-2.3:-1.7]
|
||||||
|
#set yrange[-2.3:-2.1]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 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 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
|
||||||
|
set xlabel "Distance ({\305})"
|
||||||
|
set ylabel 'Energy (Hartree)'
|
||||||
|
|
||||||
|
# function for fitting
|
||||||
|
|
||||||
|
f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
|
||||||
|
filename='pes_fci.dat'
|
||||||
|
stats filename using 1:2 nooutput
|
||||||
|
print STATS_records
|
||||||
|
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
|
||||||
|
print last_y
|
||||||
|
D0=last_y-C0
|
||||||
|
fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
|
||||||
|
|
||||||
|
#D0=0.25; a0=1.0; xe0=1.7; C0=-2.0
|
||||||
|
#fit [xmin:xmax] [*:*] f0(x) 'pes_fci.dat' u 1:($2) via D0,a0,xe0,C0
|
||||||
|
#
|
||||||
|
f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
|
||||||
|
D1=0.25; a1=1.0; xe1=1.7; C1=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f1(x) 'pes_rhf.dat' u 1:($2) via D1,a1,xe1,C1
|
||||||
|
#
|
||||||
|
f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
|
||||||
|
D2=0.25; a2=1.0; xe2=1.7; C2=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f2(x) 'pes_CISD.dat' u 1:($2) via D2,a2,xe2,C2
|
||||||
|
#
|
||||||
|
f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
|
||||||
|
D3=0.25; a3=1.0; xe3=1.7; C3=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f3(x) 'pes_CISDT.dat' u 1:($2) via D3,a3,xe3,C3
|
||||||
|
#
|
||||||
|
#f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
|
||||||
|
#D4=0.25; a4=1.0; xe4=1.7; C4=-2.0
|
||||||
|
#fit [xmin:xmax] [*:*] f4(x) 'pes_CISDTQ.dat' u 1:($2) via D4,a4,xe4,C4
|
||||||
|
#
|
||||||
|
f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
|
||||||
|
D5=0.25; a5=1.0; xe5=1.7; C5=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f5(x) 'pes_CIo1.dat' u 1:($2) via D5,a5,xe5,C5
|
||||||
|
#
|
||||||
|
f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
|
||||||
|
D6=0.25; a6=1.0; xe6=1.7; C6=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f6(x) 'pes_CIo1.5.dat' u 1:($2) via D6,a6,xe6,C6
|
||||||
|
#
|
||||||
|
f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
|
||||||
|
D7=0.25; a7=1.0; xe7=1.7; C7=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f7(x) 'pes_CIo2.dat' u 1:($2) via D7,a7,xe7,C7
|
||||||
|
#
|
||||||
|
f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
|
||||||
|
D8=0.25; a8=1.0; xe8=1.7; C8=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f8(x) 'pes_CIo2.5.dat' u 1:($2) via D8,a8,xe8,C8
|
||||||
|
#
|
||||||
|
f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
|
||||||
|
D9=0.25; a9=1.0; xe9=1.7; C9=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f9(x) 'pes_CIo3.dat' u 1:($2) via D9,a9,xe9,C9
|
||||||
|
#
|
||||||
|
f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
|
||||||
|
D10=0.25; a10=1.0; xe10=1.7; C10=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f10(x) 'pes_CIo3.5.dat' u 1:($2) via D10,a10,xe10,C10
|
||||||
|
#
|
||||||
|
#f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
|
||||||
|
#D11=0.25; a11=1.0; xe11=1.7; C11=-2.0
|
||||||
|
#fit [xmin:xmax] [*:*] f11(x) 'pes_CIo4.dat' u 1:($2) via D11,a11,xe11,C11
|
||||||
|
#
|
||||||
|
f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
|
||||||
|
D12=0.25; a12=1.0; xe12=1.7; C12=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f12(x) 'pes_ooCISD.dat' u 1:($2) via D12,a12,xe12,C12
|
||||||
|
#
|
||||||
|
#f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
|
||||||
|
#D13=0.25; a13=1.0; xe13=1.7; C13=-2.0
|
||||||
|
#fit [xmin:xmax] [*:*] f13(x) 'pes_ooCISDT.dat' u 1:($2) via D13,a13,xe13,C13
|
||||||
|
#
|
||||||
|
f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
|
||||||
|
D14=0.25; a14=1.0; xe14=1.7; C14=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f14(x) 'pes_ooCIo1.dat' u 1:($2) via D14,a14,xe14,C14
|
||||||
|
#
|
||||||
|
f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
|
||||||
|
D15=0.25; a15=1.0; xe15=1.7; C15=-2.0
|
||||||
|
fit [xmin:xmax] [*:*] f15(x) 'pes_ooCIo1.5.dat' u 1:($2) via D15,a15,xe15,C15
|
||||||
|
#
|
||||||
|
#f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
|
||||||
|
#D16=0.25; a16=1.0; xe16=1.7; C16=-2.0
|
||||||
|
#fit [xmin:xmax] [*:*] f16(x) 'pes_ooCIo2.dat' u 1:($2) via D16,a16,xe16,C16
|
||||||
|
#
|
||||||
|
#f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
|
||||||
|
#D17=0.25; a17=1.0; xe17=1.7; C17=-2.0
|
||||||
|
#fit [xmin:xmax] [*:*] f17(x) 'pes_ooCIo2.5.dat' u 1:($2) via D17,a17,xe17,C17
|
||||||
|
#
|
||||||
|
#f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
|
||||||
|
#D18=0.25; a18=1.0; xe18=1.7; C18=-2.0
|
||||||
|
#fit [xmin:xmax] [*:*] f18(x) 'pes_ooCIo3.dat' u 1:($2) via D18,a18,xe18,C18
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# 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_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_ooCISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 5 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] 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] f12(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f14(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f15(x) w l ls 9 notitle#, \
|
||||||
|
# 'pes_ooCIo2.dat' w lp ls 4 notitle, \
|
||||||
|
# [xmin:xmax] f4(x) w l ls 9 notitle, \
|
||||||
|
# [xmin:xmax] f11(x) w l ls 9 notitle, \
|
||||||
|
# [xmin:xmax] f13(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#, \
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
23
H4_cc-pvdz/plot_eq.sh
Executable file
23
H4_cc-pvdz/plot_eq.sh
Executable file
@ -0,0 +1,23 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 |
|
||||||
|
sed 's/xe0 /FCI /g' |
|
||||||
|
sed 's/xe1 /RHF /g' |
|
||||||
|
sed 's/xe2 /SD /g' |
|
||||||
|
sed 's/xe3 /SDT /g' |
|
||||||
|
sed 's/xe4 /SDTQ /g' |
|
||||||
|
sed 's/xe5 /o1 /g' |
|
||||||
|
sed 's/xe6 /o1.5 /g' |
|
||||||
|
sed 's/xe7 /o2 /g' |
|
||||||
|
sed 's/xe8 /o2.5 /g' |
|
||||||
|
sed 's/xe9 /o3 /g' |
|
||||||
|
sed 's/xe10/o3.5 /g' |
|
||||||
|
sed 's/xe11/o4 /g' |
|
||||||
|
sed 's/xe12/ooSD /g' |
|
||||||
|
sed 's/xe13/ooSDT /g' |
|
||||||
|
sed 's/xe14/ooo1 /g' |
|
||||||
|
sed 's/xe15/ooo1.5/g' |
|
||||||
|
sed 's/xe16/ooo2 /g' |
|
||||||
|
sed 's/xe17/ooo2.5/g' |
|
||||||
|
sed 's/xe18/ooo3 /g' #|
|
||||||
|
|
||||||
5
H4_cc-pvdz/plot_error.sh
Executable file
5
H4_cc-pvdz/plot_error.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_error.gnu
|
||||||
|
epspdf plot_error.eps
|
||||||
|
okular plot_error.pdf
|
||||||
5
H4_cc-pvdz/plot_pes.sh
Executable file
5
H4_cc-pvdz/plot_pes.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_pes.gnu
|
||||||
|
epspdf plot_pes.eps
|
||||||
|
okular plot_pes.pdf
|
||||||
51
H4_cc-pvdz/plot_stat.gnu
Normal file
51
H4_cc-pvdz/plot_stat.gnu
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
#!/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'
|
||||||
|
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
set xrange[-0.1:4.1]
|
||||||
|
set yrange[1e-4:1]
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set mxtics 1
|
||||||
|
set logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Nonparallelity error (Hartree)'
|
||||||
|
|
||||||
|
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
|
||||||
|
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
|
||||||
|
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
|
||||||
10
H4_cc-pvdz/plot_stat.sh
Executable file
10
H4_cc-pvdz/plot_stat.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
./compute_NPE.pl 1 10.0
|
||||||
|
./compute_NPE.pl 2 10.0
|
||||||
|
./compute_NPE.pl 3 10.0
|
||||||
|
./compute_NPE.pl 4 10.0
|
||||||
|
|
||||||
|
gnuplot plot_stat.gnu
|
||||||
|
epspdf plot_stat.eps
|
||||||
|
okular plot_stat.pdf
|
||||||
68
H4_cc-pvdz/xe.gnu
Normal file
68
H4_cc-pvdz/xe.gnu
Normal file
@ -0,0 +1,68 @@
|
|||||||
|
#!/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[-0.1:4.1]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[1.67:1.71]
|
||||||
|
set format y "%.2f"
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set ytics 0.01
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
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 "Equilibrium distance (a_{0})"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# 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
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
H4_cc-pvdz/xe.sh
Executable file
5
H4_cc-pvdz/xe.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot xe.gnu
|
||||||
|
epspdf xe.eps
|
||||||
|
okular xe.pdf
|
||||||
98
H8_cc-pvdz/compute_NPE.pl
Executable file
98
H8_cc-pvdz/compute_NPE.pl
Executable file
@ -0,0 +1,98 @@
|
|||||||
|
#!/usr/bin/perl
|
||||||
|
|
||||||
|
use warnings;
|
||||||
|
use strict;
|
||||||
|
use List::Util qw(min max);
|
||||||
|
|
||||||
|
my $case = $ARGV[0];
|
||||||
|
my $xcut = $ARGV[1];
|
||||||
|
|
||||||
|
my(@files,@index,$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);
|
||||||
|
$outfile = "stat_CIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_ooCIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_CI.dat";
|
||||||
|
}
|
||||||
|
elsif($case==4){
|
||||||
|
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
|
||||||
|
@index = qw( 0 1 2 3);
|
||||||
|
$outfile = "stat_ooCI.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);
|
||||||
|
|
||||||
|
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] $npe $closeness $maxy $miny \n";
|
||||||
|
}
|
||||||
|
# }
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
close(Fo);
|
||||||
10
H8_cc-pvdz/cp_to_manuscript.sh
Executable file
10
H8_cc-pvdz/cp_to_manuscript.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
mol='h8'
|
||||||
|
|
||||||
|
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
|
||||||
301
H8_cc-pvdz/fit_eq.gnu
Normal file
301
H8_cc-pvdz/fit_eq.gnu
Normal file
@ -0,0 +1,301 @@
|
|||||||
|
#!/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=1.55
|
||||||
|
xmax=2.05
|
||||||
|
|
||||||
|
#set xrange[1.0:3.0]
|
||||||
|
set xrange[1.0:10.0]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[-4.6:-3.0]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel "Distance (a_{0})"
|
||||||
|
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
|
||||||
|
|
||||||
|
# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
|
||||||
|
}
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w lp ls 1 notitle, \
|
||||||
|
'pes_CISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDTQ.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo3.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo3.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCISD.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_fci.dat' w lp ls 2 notitle, \
|
||||||
|
[xmin:xmax] f0(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f1(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f2(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f3(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f4(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f5(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f6(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f7(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f8(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f9(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f10(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f11(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f12(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f13(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f14(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f15(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f16(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f17(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f18(x) w l ls 9 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
62
H8_cc-pvdz/fit_eq.sh
Executable file
62
H8_cc-pvdz/fit_eq.sh
Executable 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
|
||||||
5
H8_cc-pvdz/plot_error.sh
Executable file
5
H8_cc-pvdz/plot_error.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_error.gnu
|
||||||
|
epspdf plot_error.eps
|
||||||
|
okular plot_error.pdf
|
||||||
5
H8_cc-pvdz/plot_pes.sh
Executable file
5
H8_cc-pvdz/plot_pes.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_pes.gnu
|
||||||
|
epspdf plot_pes.eps
|
||||||
|
okular plot_pes.pdf
|
||||||
53
H8_cc-pvdz/plot_stat.gnu
Normal file
53
H8_cc-pvdz/plot_stat.gnu
Normal file
@ -0,0 +1,53 @@
|
|||||||
|
#!/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 xrange[-0.1:4.1]
|
||||||
|
set yrange[0.0:0.6]
|
||||||
|
#set yrange[1e-1:1]
|
||||||
|
#set logscale y
|
||||||
|
#set format y "10^{%T}"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
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 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Nonparallelity error (Hartree)'
|
||||||
|
|
||||||
|
plot 'stat_CI.dat' u 1:($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
|
||||||
10
H8_cc-pvdz/plot_stat.sh
Executable file
10
H8_cc-pvdz/plot_stat.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
./compute_NPE.pl 1 6.0
|
||||||
|
./compute_NPE.pl 2 6.0
|
||||||
|
./compute_NPE.pl 3 6.0
|
||||||
|
./compute_NPE.pl 4 6.0
|
||||||
|
|
||||||
|
gnuplot plot_stat.gnu
|
||||||
|
epspdf plot_stat.eps
|
||||||
|
okular plot_stat.pdf
|
||||||
68
H8_cc-pvdz/xe.gnu
Normal file
68
H8_cc-pvdz/xe.gnu
Normal file
@ -0,0 +1,68 @@
|
|||||||
|
#!/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[-0.1:4.1]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[1.77:1.81]
|
||||||
|
set format y "%.2f"
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set ytics 0.01
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
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 "Equilibrium distance (a_{0})"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# 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
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
H8_cc-pvdz/xe.sh
Executable file
5
H8_cc-pvdz/xe.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot xe.gnu
|
||||||
|
epspdf xe.eps
|
||||||
|
okular xe.pdf
|
||||||
98
HF_cc-pvdz/compute_NPE.pl
Executable file
98
HF_cc-pvdz/compute_NPE.pl
Executable file
@ -0,0 +1,98 @@
|
|||||||
|
#!/usr/bin/perl
|
||||||
|
|
||||||
|
use warnings;
|
||||||
|
use strict;
|
||||||
|
use List::Util qw(min max);
|
||||||
|
|
||||||
|
my $case = $ARGV[0];
|
||||||
|
my $xcut = $ARGV[1];
|
||||||
|
|
||||||
|
my(@files,@index,$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);
|
||||||
|
$outfile = "stat_CIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_ooCIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_CI.dat";
|
||||||
|
}
|
||||||
|
elsif($case==4){
|
||||||
|
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
|
||||||
|
@index = qw( 0 1 2 3);
|
||||||
|
$outfile = "stat_ooCI.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);
|
||||||
|
|
||||||
|
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] $npe $closeness $maxy $miny \n";
|
||||||
|
}
|
||||||
|
# }
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
close(Fo);
|
||||||
10
HF_cc-pvdz/cp_to_manuscript.sh
Executable file
10
HF_cc-pvdz/cp_to_manuscript.sh
Executable file
@ -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
|
||||||
300
HF_cc-pvdz/fit_eq.gnu
Normal file
300
HF_cc-pvdz/fit_eq.gnu
Normal file
@ -0,0 +1,300 @@
|
|||||||
|
#!/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[-100.25:-99.85]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set 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
|
||||||
|
|
||||||
|
# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
|
||||||
|
}
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w lp ls 1 notitle, \
|
||||||
|
'pes_CISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDTQ.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo3.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo3.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCISD.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_fci.dat' w lp ls 2 notitle, \
|
||||||
|
[xmin:xmax] f0(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f1(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f2(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f3(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f4(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f5(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f6(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f7(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f8(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f9(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f10(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f11(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f12(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f13(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f14(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f15(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f16(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f17(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f18(x) w l ls 9 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
62
HF_cc-pvdz/fit_eq.sh
Executable file
62
HF_cc-pvdz/fit_eq.sh
Executable 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
|
||||||
54
HF_cc-pvdz/plot.gnu
Normal file
54
HF_cc-pvdz/plot.gnu
Normal file
@ -0,0 +1,54 @@
|
|||||||
|
#!/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-pvdz/plot.sh
Executable file
5
HF_cc-pvdz/plot.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot.gnu
|
||||||
|
epspdf plot.eps
|
||||||
|
okular plot.pdf
|
||||||
51
HF_cc-pvdz/plot_close.gnu
Normal file
51
HF_cc-pvdz/plot_close.gnu
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
#!/bin/gnuplot
|
||||||
|
|
||||||
|
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||||
|
#set output 'plot_pes.png'
|
||||||
|
set terminal postscript eps size 5.3,5.3 enhanced color \
|
||||||
|
font 'Helvetica,24' linewidth 2
|
||||||
|
set output 'plot_close.eps'
|
||||||
|
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
set xrange[-0.1:4.1]
|
||||||
|
set yrange[1e-4:1]
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set mxtics 2
|
||||||
|
set logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Nonparallelity error (Hartree)'
|
||||||
|
|
||||||
|
plot 'stat_CI.dat' u 1:($3) w lp ls 3 notitle, \
|
||||||
|
'stat_CIo.dat' u 1:($3) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'stat_ooCI.dat' u 1:($3) w lp ls 13 notitle, \
|
||||||
|
'stat_ooCIo.dat' u 1:($3) w lp ls 14 notitle
|
||||||
10
HF_cc-pvdz/plot_close.sh
Executable file
10
HF_cc-pvdz/plot_close.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
./compute_NPE.pl 1 6.0
|
||||||
|
./compute_NPE.pl 2 6.0
|
||||||
|
./compute_NPE.pl 3 6.0
|
||||||
|
./compute_NPE.pl 4 6.0
|
||||||
|
|
||||||
|
gnuplot plot_close.gnu
|
||||||
|
epspdf plot_close.eps
|
||||||
|
okular plot_close.pdf
|
||||||
5
HF_cc-pvdz/plot_error.sh
Executable file
5
HF_cc-pvdz/plot_error.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_error.gnu
|
||||||
|
epspdf plot_error.eps
|
||||||
|
okular plot_error.pdf
|
||||||
68
HF_cc-pvdz/plot_error_1.gnu
Normal file
68
HF_cc-pvdz/plot_error_1.gnu
Normal file
@ -0,0 +1,68 @@
|
|||||||
|
#!/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
|
||||||
5
HF_cc-pvdz/plot_pes.sh
Executable file
5
HF_cc-pvdz/plot_pes.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_pes.gnu
|
||||||
|
epspdf plot_pes.eps
|
||||||
|
okular plot_pes.pdf
|
||||||
102
HF_cc-pvdz/plot_pes_1.gnu
Normal file
102
HF_cc-pvdz/plot_pes_1.gnu
Normal file
@ -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
|
||||||
51
HF_cc-pvdz/plot_stat.gnu
Normal file
51
HF_cc-pvdz/plot_stat.gnu
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
#!/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'
|
||||||
|
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
set xrange[-0.1:4.1]
|
||||||
|
set yrange[1e-4:1]
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set mxtics 1
|
||||||
|
set logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Nonparallelity error (Hartree)'
|
||||||
|
|
||||||
|
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
|
||||||
|
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
|
||||||
|
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
|
||||||
10
HF_cc-pvdz/plot_stat.sh
Executable file
10
HF_cc-pvdz/plot_stat.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
./compute_NPE.pl 1 6.0
|
||||||
|
./compute_NPE.pl 2 6.0
|
||||||
|
./compute_NPE.pl 3 6.0
|
||||||
|
./compute_NPE.pl 4 6.0
|
||||||
|
|
||||||
|
gnuplot plot_stat.gnu
|
||||||
|
epspdf plot_stat.eps
|
||||||
|
okular plot_stat.pdf
|
||||||
68
HF_cc-pvdz/xe.gnu
Normal file
68
HF_cc-pvdz/xe.gnu
Normal file
@ -0,0 +1,68 @@
|
|||||||
|
#!/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[-0.1:4.1]
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[0.89:0.93]
|
||||||
|
set format y "%.2f"
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set ytics 0.01
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
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 "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
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
HF_cc-pvdz/xe.sh
Executable file
5
HF_cc-pvdz/xe.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot xe.gnu
|
||||||
|
epspdf xe.eps
|
||||||
|
okular xe.pdf
|
||||||
BIN
Manuscript/table_CIo.pdf
Normal file
BIN
Manuscript/table_CIo.pdf
Normal file
Binary file not shown.
BIN
Manuscript/table_exc_full.pdf
Normal file
BIN
Manuscript/table_exc_full.pdf
Normal file
Binary file not shown.
BIN
Manuscript/table_sen_full.pdf
Normal file
BIN
Manuscript/table_sen_full.pdf
Normal file
Binary file not shown.
98
N2_cc-pvdz/compute_NPE.pl
Executable file
98
N2_cc-pvdz/compute_NPE.pl
Executable file
@ -0,0 +1,98 @@
|
|||||||
|
#!/usr/bin/perl
|
||||||
|
|
||||||
|
use warnings;
|
||||||
|
use strict;
|
||||||
|
use List::Util qw(min max);
|
||||||
|
|
||||||
|
my $case = $ARGV[0];
|
||||||
|
my $xcut = $ARGV[1];
|
||||||
|
|
||||||
|
my(@files,@index,$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);
|
||||||
|
$outfile = "stat_CIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_ooCIo.dat";
|
||||||
|
}
|
||||||
|
elsif($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);
|
||||||
|
$outfile = "stat_CI.dat";
|
||||||
|
}
|
||||||
|
elsif($case==4){
|
||||||
|
@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat);
|
||||||
|
@index = qw( 0 1 2 3);
|
||||||
|
$outfile = "stat_ooCI.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);
|
||||||
|
|
||||||
|
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] $npe $closeness $maxy $miny \n";
|
||||||
|
}
|
||||||
|
# }
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
close(Fo);
|
||||||
10
N2_cc-pvdz/cp_to_manuscript.sh
Executable file
10
N2_cc-pvdz/cp_to_manuscript.sh
Executable file
@ -0,0 +1,10 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
mol='n2'
|
||||||
|
|
||||||
|
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
|
||||||
299
N2_cc-pvdz/fit_eq.gnu
Normal file
299
N2_cc-pvdz/fit_eq.gnu
Normal file
@ -0,0 +1,299 @@
|
|||||||
|
#!/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:
|
||||||
|
set xrange[0.7:4.0]
|
||||||
|
xmin=0.95
|
||||||
|
xmax=1.30
|
||||||
|
|
||||||
|
# VIEW 1:
|
||||||
|
set yrange[-109.30:-108.30]
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set format y "%.1f"
|
||||||
|
|
||||||
|
set style line 1 dt 1 lw 3 linecolor rgb "gray60"
|
||||||
|
set style line 2 dt 1 lw 3 linecolor rgb "black"
|
||||||
|
set style line 9 dt 1 lw 2 linecolor rgb "violet"
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set 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
|
||||||
|
|
||||||
|
# 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_CIo1.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_CIo1.5.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_CIo2.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_CIo2.5.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_CIo3.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_CIo3.5.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_CIo4.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_ooCISD.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_ooCISDT.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_ooCIo1.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_ooCIo1.5.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_ooCIo2.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_ooCIo2.5.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_ooCIo3.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
|
||||||
|
}
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
|
||||||
|
plot 'pes_rhf.dat' w lp ls 1 notitle, \
|
||||||
|
'pes_CISD.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDT.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CISDTQ.dat' w lp ls 3 notitle, \
|
||||||
|
'pes_CIo1.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo1.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo2.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo2.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo3.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_CIo3.5.dat' w lp ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w lp ls 4 notitle, \
|
||||||
|
'pes_ooCISD.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCISDT.dat' w lp ls 13 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo2.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
|
||||||
|
'pes_ooCIo3.dat' w lp ls 14 notitle, \
|
||||||
|
'pes_fci.dat' w lp ls 2 notitle, \
|
||||||
|
[xmin:xmax] f0(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f1(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f2(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f3(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f4(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f5(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f6(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f7(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f8(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f9(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f10(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f11(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f12(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f13(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f14(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f15(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f16(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f17(x) w l ls 9 notitle, \
|
||||||
|
[xmin:xmax] f18(x) w l ls 9 notitle
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
pause -1
|
||||||
62
N2_cc-pvdz/fit_eq.sh
Executable file
62
N2_cc-pvdz/fit_eq.sh
Executable 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
|
||||||
54
N2_cc-pvdz/plot.gnu
Normal file
54
N2_cc-pvdz/plot.gnu
Normal file
@ -0,0 +1,54 @@
|
|||||||
|
#!/bin/gnuplot
|
||||||
|
|
||||||
|
#r=1.1 angs
|
||||||
|
|
||||||
|
efci=-109.27724761
|
||||||
|
|
||||||
|
#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=1.0
|
||||||
|
|
||||||
|
set grid
|
||||||
|
|
||||||
|
#set format y "%.0e*10^{%T}"
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
#set xrange[-0.1:3.1]
|
||||||
|
set xrange[-0.1:5.1]
|
||||||
|
#set yrange[0.0:0.2]
|
||||||
|
|
||||||
|
set logscale y
|
||||||
|
set yrange[1e-5:1]
|
||||||
|
#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 'r1.1_ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \
|
||||||
|
'r1.1_oociexc.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||||||
|
'r1.1_oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \
|
||||||
|
'r1.1_cio.dat' u 1:($2-efci) w lp ls 4 notitle, \
|
||||||
|
'r1.1_oocio.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||||||
|
'r1.1_oocio.dat' u 1:($2-efci) w lp ls 14 notitle
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
N2_cc-pvdz/plot.sh
Executable file
5
N2_cc-pvdz/plot.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot.gnu
|
||||||
|
epspdf plot.eps
|
||||||
|
okular plot.pdf
|
||||||
5
N2_cc-pvdz/plot_error.sh
Executable file
5
N2_cc-pvdz/plot_error.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_error.gnu
|
||||||
|
epspdf plot_error.eps
|
||||||
|
okular plot_error.pdf
|
||||||
48
N2_cc-pvdz/plot_error_1.gnu
Normal file
48
N2_cc-pvdz/plot_error_1.gnu
Normal file
@ -0,0 +1,48 @@
|
|||||||
|
#!/bin/gnuplot
|
||||||
|
|
||||||
|
#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
|
||||||
|
#set output 'plot_error.png'
|
||||||
|
|
||||||
|
set xrange[0.7:4.0]
|
||||||
|
# VIEW 1
|
||||||
|
#set logscale y
|
||||||
|
#set yrange[1.0e-4:2.0]
|
||||||
|
# VIEW 2
|
||||||
|
set yrange[0.0:0.5]
|
||||||
|
|
||||||
|
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' 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_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \
|
||||||
|
'< paste pes_fci.dat pes_s10.e5.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_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_CIo4.5.dat' using 1:($4-$2) w l ls 5 notitle, \
|
||||||
|
'< paste pes_fci.dat pes_CIo5.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
|
||||||
|
# '< paste pes_fci.dat pes_s12.e6.dat' using 1:($4-$2) w l ls 3 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
|
||||||
5
N2_cc-pvdz/plot_pes.sh
Executable file
5
N2_cc-pvdz/plot_pes.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_pes.gnu
|
||||||
|
epspdf plot_pes.eps
|
||||||
|
okular plot_pes.pdf
|
||||||
106
N2_cc-pvdz/plot_pes_1.gnu
Normal file
106
N2_cc-pvdz/plot_pes_1.gnu
Normal file
@ -0,0 +1,106 @@
|
|||||||
|
#!/bin/gnuplot
|
||||||
|
|
||||||
|
#set terminal pngcairo size 1200,800 enhanced font 'Verdana,18'
|
||||||
|
#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=0.7
|
||||||
|
xmax=4.0
|
||||||
|
ymin=-109.30
|
||||||
|
ymax=-108.30
|
||||||
|
|
||||||
|
set xrange[0.7:4.0]
|
||||||
|
#set yrange[-109.30:-108.60]
|
||||||
|
set yrange[-109.30:-108.30]
|
||||||
|
# ZOOM:
|
||||||
|
#set xrange[0.95:1.35]
|
||||||
|
#set yrange[-109.29:-109.20]
|
||||||
|
|
||||||
|
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 13 dt 1 lw 3 linecolor rgb "light-red"
|
||||||
|
set style line 14 dt 1 lw 3 linecolor rgb "sea-green"
|
||||||
|
set style line 15 dt 2 lw 3 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 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 [1.7:1.8] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b
|
||||||
|
set label 1 'RHF' at 1.75,-108.42 rotate by r(a) center tc ls 1 #font 'Verdana,20'
|
||||||
|
fit [2.9:3.1] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b
|
||||||
|
set label 2 'CISD' at 3.0,-108.53 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
fit [2.9:3.1] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b
|
||||||
|
set label 3 'CISDT' at 3.0,-108.595 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
fit [2.9:3.1] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b
|
||||||
|
set label 4 'CISDTQ' at 3.0,-108.840 rotate by r(a) center tc ls 3 #font 'Verdana,20'
|
||||||
|
|
||||||
|
fit [3.6:3.8] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b
|
||||||
|
set label 12 'CIo2' at 3.7,-108.625 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [3.6:3.8] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b
|
||||||
|
set label 13 'CIo3' at 3.7,-108.830 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [3.0:4.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b
|
||||||
|
set label 14 'CIo4' at 3.7,-108.920 rotate by r(a) center tc ls 4 #font 'Verdana,20'
|
||||||
|
fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b
|
||||||
|
set label 20 'FCI' at 3.7,-108.980 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_s8.e4.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_CIo3.5.dat' w l ls 5 notitle, \
|
||||||
|
'pes_CIo4.dat' w l ls 4 notitle, \
|
||||||
|
'pes_ooCIo1.dat' w l ls 2 notitle, \
|
||||||
|
'pes_fci.dat' w l ls 2 notitle
|
||||||
|
# 'pes_pccd.dat' w l ls 6 notitle, \
|
||||||
|
# 'pes_ccsd.dat' w l ls 6 notitle, \
|
||||||
|
# 'pes_ccsd_t.dat' w l ls 6 notitle, \
|
||||||
|
# 'pes_ooCIo2.dat' w l ls 2 notitle, \
|
||||||
|
# 'pes_ooCISD.dat' w l ls 2 notitle, \
|
||||||
|
# 'pes_s10.e5.dat' w l ls 3 notitle, \
|
||||||
|
# 'pes_CIo4.5.dat' w l ls 5 notitle, \
|
||||||
|
# 'pes_CIo5.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, \
|
||||||
|
# 'pes_s2.e5.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s4.e5.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s6.e5.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s8.e5.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s0.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s2.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s4.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s6.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s8.e6.dat' w l ls 1 notitle, \
|
||||||
|
# 'pes_s10.e6.dat' w l ls 1 notitle, \
|
||||||
|
|
||||||
|
#pause -1
|
||||||
54
N2_cc-pvdz/plot_r4.gnu
Normal file
54
N2_cc-pvdz/plot_r4.gnu
Normal file
@ -0,0 +1,54 @@
|
|||||||
|
#!/bin/gnuplot
|
||||||
|
|
||||||
|
#r=4.0 angs
|
||||||
|
|
||||||
|
efci=-108.95747887
|
||||||
|
|
||||||
|
#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_r4.eps'
|
||||||
|
|
||||||
|
xmin=-0.1
|
||||||
|
xmax=3.5
|
||||||
|
ymin=0.0
|
||||||
|
ymax=1.0
|
||||||
|
|
||||||
|
set grid
|
||||||
|
|
||||||
|
#set format y "%.0e*10^{%T}"
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
#set xrange[-0.1:3.1]
|
||||||
|
set xrange[-0.1:5.1]
|
||||||
|
#set yrange[0.0:0.2]
|
||||||
|
|
||||||
|
set logscale y
|
||||||
|
set yrange[1e-2:2]
|
||||||
|
#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 'r4_ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \
|
||||||
|
'r4_oociexc.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||||||
|
'r4_oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \
|
||||||
|
'r4_cio.dat' u 1:($2-efci) w lp ls 4 notitle, \
|
||||||
|
'r4_oocio.dat' u 1:($2-efci) w l ls 11 notitle, \
|
||||||
|
'r4_oocio.dat' u 1:($2-efci) w lp ls 14 notitle
|
||||||
|
|
||||||
|
#pause -1
|
||||||
5
N2_cc-pvdz/plot_r4.sh
Executable file
5
N2_cc-pvdz/plot_r4.sh
Executable file
@ -0,0 +1,5 @@
|
|||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
gnuplot plot_r4.gnu
|
||||||
|
epspdf plot_r4.eps
|
||||||
|
okular plot_r4.pdf
|
||||||
51
N2_cc-pvdz/plot_stat.gnu
Normal file
51
N2_cc-pvdz/plot_stat.gnu
Normal file
@ -0,0 +1,51 @@
|
|||||||
|
#!/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'
|
||||||
|
|
||||||
|
set format y "10^{%T}"
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
# SYSTEM DEPENDENT PART:
|
||||||
|
set xrange[-0.1:4.1]
|
||||||
|
set yrange[1e-2:1]
|
||||||
|
|
||||||
|
###################################################################################
|
||||||
|
###################################################################################
|
||||||
|
|
||||||
|
set xtics 1
|
||||||
|
set mxtics 1
|
||||||
|
set logscale y
|
||||||
|
|
||||||
|
set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1
|
||||||
|
|
||||||
|
if (!exists("MP_LEFT")) MP_LEFT = 0.13
|
||||||
|
if (!exists("MP_RIGHT")) MP_RIGHT = 0.98
|
||||||
|
if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10
|
||||||
|
if (!exists("MP_TOP")) MP_TOP = 0.97
|
||||||
|
if (!exists("MP_xGAP")) MP_xGAP = 0.08
|
||||||
|
if (!exists("MP_yGAP")) MP_yGAP = 0.08
|
||||||
|
|
||||||
|
set multiplot layout 1,2 rowsfirst \
|
||||||
|
margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP
|
||||||
|
|
||||||
|
set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
|
||||||
|
set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
|
||||||
|
set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
|
||||||
|
set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
|
||||||
|
|
||||||
|
set xlabel 'Computational scaling'
|
||||||
|
set ylabel 'Nonparallelity error (Hartree)'
|
||||||
|
|
||||||
|
plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \
|
||||||
|
'stat_CIo.dat' u 1:($2) w lp ls 4 notitle
|
||||||
|
|
||||||
|
unset ylabel
|
||||||
|
unset label
|
||||||
|
|
||||||
|
plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \
|
||||||
|
'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle
|
||||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user