From a0a98358a4d7df685cf82e13fada2464fc000849 Mon Sep 17 00:00:00 2001 From: kossoski Date: Mon, 7 Feb 2022 20:14:30 +0100 Subject: [PATCH] update --- Be2_cc-pvtz/compute_NPE.pl | 35 ++- Be2_cc-pvtz/fit_eq.gnu | 266 +++++++++++++--------- Be2_cc-pvtz/fit_eq.sh | 330 ++++++++++++++++++++-------- Be2_cc-pvtz/freq.gnu | 51 +++-- Be2_cc-pvtz/pes_s4.dat | 23 +- Be2_cc-pvtz/plot_closeness.gnu | 64 ++++++ Be2_cc-pvtz/plot_closeness.sh | 5 + Be2_cc-pvtz/plot_stat.gnu | 49 +++-- Be2_cc-pvtz/plot_stat.sh | 5 - Be2_cc-pvtz/run_stat.sh | 17 ++ Be2_cc-pvtz/xe.gnu | 44 ++-- F2_cc-pvdz/fit_eq.sh | 58 ++++- F2_cc-pvdz/freq.gnu | 2 +- F2_cc-pvdz/plot_closeness.gnu | 64 ++++++ F2_cc-pvdz/plot_closeness.sh | 5 + F2_cc-pvdz/plot_stat.gnu | 26 +-- F2_cc-pvdz/plot_stat.sh | 16 -- F2_cc-pvdz/run_stat.sh | 17 ++ F2_cc-pvdz/xe.gnu | 2 +- H2O_cc-pvdz/compute_NPE.pl | 35 ++- H2O_cc-pvdz/fit_eq.gnu | 227 ++++++++++++------- H2O_cc-pvdz/fit_eq.sh | 330 ++++++++++++++++++++-------- H2O_cc-pvdz/force.gnu | 38 ++-- H2O_cc-pvdz/pes_s4.dat | 32 +++ H2O_cc-pvdz/plot_closeness.gnu | 63 ++++++ H2O_cc-pvdz/plot_closeness.sh | 5 + H2O_cc-pvdz/plot_stat.gnu | 49 +++-- H2O_cc-pvdz/plot_stat.sh | 5 - H2O_cc-pvdz/run_stat.sh | 17 ++ H2O_cc-pvdz/xe.gnu | 42 ++-- H4_cc-pvdz/compute_NPE.pl | 35 ++- H4_cc-pvdz/fit_eq.gnu | 191 ++++++++++------ H4_cc-pvdz/fit_eq.sh | 330 ++++++++++++++++++++-------- H4_cc-pvdz/force.gnu | 40 ++-- H4_cc-pvdz/plot_closeness.gnu | 65 ++++++ H4_cc-pvdz/plot_closeness.sh | 5 + H4_cc-pvdz/plot_stat.gnu | 51 +++-- H4_cc-pvdz/plot_stat.sh | 5 - H4_cc-pvdz/run_stat.sh | 17 ++ H4_cc-pvdz/xe.gnu | 46 ++-- H8_cc-pvdz/fit_eq.gnu | 191 ++++++++++------ H8_cc-pvdz/fit_eq.sh | 330 ++++++++++++++++++++-------- H8_cc-pvdz/force.gnu | 40 ++-- H8_cc-pvdz/pes_CISDTQ.dat | 2 +- H8_cc-pvdz/pes_s4.dat | 40 +++- H8_cc-pvdz/plot_closeness.gnu | 63 ++++++ H8_cc-pvdz/plot_closeness.sh | 5 + H8_cc-pvdz/plot_stat.gnu | 6 +- H8_cc-pvdz/plot_stat.sh | 18 -- H8_cc-pvdz/run_stat.sh | 17 ++ H8_cc-pvdz/xe.gnu | 46 ++-- HF_cc-pvdz/compute_NPE.pl | 35 ++- HF_cc-pvdz/fit_eq.gnu | 189 +++++++++++----- HF_cc-pvdz/fit_eq.sh | 330 ++++++++++++++++++++-------- HF_cc-pvdz/freq.gnu | 51 +++-- HF_cc-pvdz/plot_close.gnu | 51 ----- HF_cc-pvdz/plot_close.sh | 10 - HF_cc-pvdz/plot_closeness.gnu | 64 ++++++ HF_cc-pvdz/plot_closeness.sh | 5 + HF_cc-pvdz/plot_error.gnu | 1 + HF_cc-pvdz/plot_pes.gnu | 1 + HF_cc-pvdz/plot_stat.gnu | 49 +++-- HF_cc-pvdz/plot_stat.sh | 5 - HF_cc-pvdz/run_stat.sh | 17 ++ HF_cc-pvdz/xe.gnu | 44 ++-- N2_cc-pvdz/fit_eq.sh | 58 ++++- N2_cc-pvdz/freq.gnu | 2 +- N2_cc-pvdz/pes_ooCIs2.dat | 12 +- N2_cc-pvdz/plot_closeness.gnu | 64 ++++++ N2_cc-pvdz/plot_closeness.sh | 5 + N2_cc-pvdz/plot_stat.gnu | 10 +- N2_cc-pvdz/plot_stat.sh | 16 -- N2_cc-pvdz/run_stat.sh | 17 ++ N2_cc-pvdz/xe.gnu | 10 +- ethylene_cc-pvdz/compute_NPE.pl | 35 ++- ethylene_cc-pvdz/fit_eq.gnu | 189 +++++++++++----- ethylene_cc-pvdz/fit_eq.sh | 330 ++++++++++++++++++++-------- ethylene_cc-pvdz/freq.gnu | 49 +++-- ethylene_cc-pvdz/pes_s2.dat | 2 +- ethylene_cc-pvdz/pes_s4.dat | 48 +++- ethylene_cc-pvdz/plot_closeness.gnu | 64 ++++++ ethylene_cc-pvdz/plot_closeness.sh | 5 + ethylene_cc-pvdz/plot_stat.gnu | 43 ++-- ethylene_cc-pvdz/plot_stat.sh | 5 - ethylene_cc-pvdz/run_stat.sh | 17 ++ ethylene_cc-pvdz/xe.gnu | 42 ++-- 86 files changed, 3841 insertions(+), 1499 deletions(-) create mode 100644 Be2_cc-pvtz/plot_closeness.gnu create mode 100755 Be2_cc-pvtz/plot_closeness.sh create mode 100755 Be2_cc-pvtz/run_stat.sh create mode 100644 F2_cc-pvdz/plot_closeness.gnu create mode 100755 F2_cc-pvdz/plot_closeness.sh create mode 100755 F2_cc-pvdz/run_stat.sh create mode 100644 H2O_cc-pvdz/plot_closeness.gnu create mode 100755 H2O_cc-pvdz/plot_closeness.sh create mode 100755 H2O_cc-pvdz/run_stat.sh create mode 100644 H4_cc-pvdz/plot_closeness.gnu create mode 100755 H4_cc-pvdz/plot_closeness.sh create mode 100755 H4_cc-pvdz/run_stat.sh create mode 100644 H8_cc-pvdz/plot_closeness.gnu create mode 100755 H8_cc-pvdz/plot_closeness.sh create mode 100755 H8_cc-pvdz/run_stat.sh delete mode 100644 HF_cc-pvdz/plot_close.gnu delete mode 100755 HF_cc-pvdz/plot_close.sh create mode 100644 HF_cc-pvdz/plot_closeness.gnu create mode 100755 HF_cc-pvdz/plot_closeness.sh create mode 100755 HF_cc-pvdz/run_stat.sh create mode 100644 N2_cc-pvdz/plot_closeness.gnu create mode 100755 N2_cc-pvdz/plot_closeness.sh create mode 100755 N2_cc-pvdz/run_stat.sh create mode 100644 ethylene_cc-pvdz/plot_closeness.gnu create mode 100755 ethylene_cc-pvdz/plot_closeness.sh create mode 100755 ethylene_cc-pvdz/run_stat.sh diff --git a/Be2_cc-pvtz/compute_NPE.pl b/Be2_cc-pvtz/compute_NPE.pl index 9a74955..388f3a5 100755 --- a/Be2_cc-pvtz/compute_NPE.pl +++ b/Be2_cc-pvtz/compute_NPE.pl @@ -7,28 +7,44 @@ use List::Util qw(min max); my $case = $ARGV[0]; my $xcut = $ARGV[1]; -my(@files,@index,$outfile); +my(@files,@index,$detfile,$outfile); if($case==1){ @files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_CIo.dat"; } elsif($case==2){ @files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_ooCIo.dat"; } elsif($case==3){ @files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat); @index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_CI.dat"; } elsif($case==4){ -@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat); -@index = qw( 0 1 2 3); +@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat); +@index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_ooCI.dat"; } +elsif($case==5){ +@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_CIs.dat"; +} +elsif($case==6){ +@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_ooCIs.dat"; +} else{ print "case variable not recognized \n"; die; @@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!; } close(Fi); +my(@index2,@det); +my $k=0; +open(Fi, '<', $detfile) or die $!; + while(){ + my @line = split( /\s+/, $_ ); + $index2[$k] = $line[0]; + $det[$k] = $line[1]; + $k++; + } +close(Fi); + if(-e $outfile){unlink $outfile}; open(Fo, '>>', $outfile) or die $!; @@ -88,7 +115,7 @@ close(Fi); if($x==$xcut){ my $npe = $maxy - $miny; my $closeness = $maxy + $miny; - print Fo "$index[$j] $npe $closeness $maxy $miny \n"; + print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n"; } # } diff --git a/Be2_cc-pvtz/fit_eq.gnu b/Be2_cc-pvtz/fit_eq.gnu index 6237556..bb04e60 100644 --- a/Be2_cc-pvtz/fit_eq.gnu +++ b/Be2_cc-pvtz/fit_eq.gnu @@ -24,40 +24,47 @@ set yrange[-29.26:-29.1] set format y "%.1f" -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 9 dt 1 lw 2 linecolor rgb "violet" -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 -set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 9 dt 1 lw 2 linecolor rgb "violet" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' # check if file exists file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'")) -D0=0.0;a0=2.0;xe0=1.0;C0=0.0 -D1=0.0;a1=2.0;xe1=1.0;C1=0.0 -D2=0.0;a2=2.0;xe2=1.0;C2=0.0 -D3=0.0;a3=2.0;xe3=1.0;C3=0.0 -D4=0.0;a4=2.0;xe4=1.0;C4=0.0 -D5=0.0;a5=2.0;xe5=1.0;C5=0.0 -D6=0.0;a6=2.0;xe6=1.0;C6=0.0 -D7=0.0;a7=2.0;xe7=1.0;C7=0.0 -D8=0.0;a8=2.0;xe8=1.0;C8=0.0 -D9=0.0;a9=2.0;xe9=1.0;C9=0.0 -D10=0.0;a10=2.0;xe10=1.0;C10=0.0 -D11=0.0;a11=2.0;xe11=1.0;C11=0.0 -D12=0.0;a12=2.0;xe12=1.0;C12=0.0 -D13=0.0;a13=2.0;xe13=1.0;C13=0.0 -D14=0.0;a14=2.0;xe14=1.0;C14=0.0 -D15=0.0;a15=2.0;xe15=1.0;C15=0.0 -D16=0.0;a16=2.0;xe16=1.0;C16=0.0 -D17=0.0;a17=2.0;xe17=1.0;C17=0.0 -D18=0.0;a18=2.0;xe18=1.0;C18=0.0 +D0=0.0;a0=1.0;xe0=1.0;C0=0.0 +D1=0.0;a1=1.0;xe1=1.0;C1=0.0 +D2=0.0;a2=1.0;xe2=1.0;C2=0.0 +D3=0.0;a3=1.0;xe3=1.0;C3=0.0 +D4=0.0;a4=1.0;xe4=1.0;C4=0.0 +D5=0.0;a5=1.0;xe5=1.0;C5=0.0 +D6=0.0;a6=1.0;xe6=1.0;C6=0.0 +D7=0.0;a7=1.0;xe7=1.0;C7=0.0 +D8=0.0;a8=1.0;xe8=1.0;C8=0.0 +D9=0.0;a9=1.0;xe9=1.0;C9=0.0 +D10=0.0;a10=1.0;xe10=1.0;C10=0.0 +D11=0.0;a11=1.0;xe11=1.0;C11=0.0 +D12=0.0;a12=1.0;xe12=1.0;C12=0.0 +D13=0.0;a13=1.0;xe13=1.0;C13=0.0 +D14=0.0;a14=1.0;xe14=1.0;C14=0.0 +D15=0.0;a15=1.0;xe15=1.0;C15=0.0 +D16=0.0;a16=1.0;xe16=1.0;C16=0.0 +D17=0.0;a17=1.0;xe17=1.0;C17=0.0 +D18=0.0;a18=1.0;xe18=1.0;C18=0.0 +D19=0.0;a19=1.0;xe19=1.0;C19=0.0 +D20=0.0;a20=1.0;xe20=1.0;C20=0.0 +D21=0.0;a21=1.0;xe21=1.0;C21=0.0 +D22=0.0;a22=1.0;xe22=1.0;C22=0.0 +D23=0.0;a23=1.0;xe23=1.0;C23=0.0 # function for fitting @@ -65,7 +72,7 @@ f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0 filename='pes_fci.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a0=2.0; xe0=STATS_pos_min_y; C0=STATS_min_y +a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D0=last_y-C0 fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0 @@ -75,7 +82,7 @@ f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1 filename='pes_rhf.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a1=2.0; xe1=STATS_pos_min_y; C1=STATS_min_y +a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D1=last_y-C1 fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1 @@ -85,7 +92,7 @@ f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2 filename='pes_CISD.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a2=2.0; xe2=STATS_pos_min_y; C2=STATS_min_y +a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D2=last_y-C2 fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2 @@ -95,7 +102,7 @@ f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3 filename='pes_CISDT.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a3=2.0; xe3=STATS_pos_min_y; C3=STATS_min_y +a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D3=last_y-C3 fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3 @@ -105,195 +112,254 @@ f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4 filename='pes_CISDTQ.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a4=2.0; xe4=STATS_pos_min_y; C4=STATS_min_y +a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D4=last_y-C4 fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 } f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 -filename='pes_CIo1.dat' +filename='pes_s0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a5=2.0; xe5=STATS_pos_min_y; C5=STATS_min_y +a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D5=last_y-C5 -print D4, a5, xe5, C5 fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 } f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 -filename='pes_CIo1.5.dat' +filename='pes_s2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a6=2.0; xe6=STATS_pos_min_y; C6=STATS_min_y +a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D6=last_y-C6 fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 } f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 -filename='pes_CIo2.dat' +filename='pes_s4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a7=2.0; xe7=STATS_pos_min_y; C7=STATS_min_y +a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D7=last_y-C7 fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 } f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 -filename='pes_CIo2.5.dat' +filename='pes_CIo1.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a8=2.0; xe8=STATS_pos_min_y; C8=STATS_min_y +a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D8=last_y-C8 fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 } f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 -filename='pes_CIo3.dat' +filename='pes_CIo1.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a9=2.0; xe9=STATS_pos_min_y; C9=STATS_min_y +a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D9=last_y-C9 fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 } f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 -filename='pes_CIo3.5.dat' +filename='pes_CIo2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a10=2.0; xe10=STATS_pos_min_y; C10=STATS_min_y +a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D10=last_y-C10 fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 } f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 -filename='pes_CIo4.dat' +filename='pes_CIo2.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a11=2.0; xe11=STATS_pos_min_y; C11=STATS_min_y +a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D11=last_y-C11 fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 } f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 -filename='pes_ooCISD.dat' +filename='pes_CIo3.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a12=2.0; xe12=STATS_pos_min_y; C12=STATS_min_y +a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D12=last_y-C12 fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 } f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 -filename='pes_ooCISDT.dat' +filename='pes_CIo3.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a13=2.0; xe13=STATS_pos_min_y; C13=STATS_min_y +a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D13=last_y-C13 fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 } f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 -filename='pes_ooCIo1.dat' +filename='pes_CIo4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a14=2.0; xe14=STATS_pos_min_y; C14=STATS_min_y +a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D14=last_y-C14 fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 } f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 -filename='pes_ooCIo1.5.dat' +filename='pes_ooCISD.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a15=2.0; xe15=STATS_pos_min_y; C15=STATS_min_y +a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D15=last_y-C15 fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 } f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 -filename='pes_ooCIo2.dat' +filename='pes_ooCISDT.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a16=2.0; xe16=STATS_pos_min_y; C16=STATS_min_y +a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D16=last_y-C16 fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 } f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 -filename='pes_ooCIo2.5.dat' +filename='pes_ooCIs0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a17=2.0; xe17=STATS_pos_min_y; C17=STATS_min_y +a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D17=last_y-C17 fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 } f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 -filename='pes_ooCIo3.dat' +filename='pes_ooCIs2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a18=2.0; xe18=STATS_pos_min_y; C18=STATS_min_y +a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D18=last_y-C18 fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 } +f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 +filename='pes_ooCIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D19=last_y-C19 +fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +} + +f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 +filename='pes_ooCIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D20=last_y-C20 +fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +} + +f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 +filename='pes_ooCIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D21=last_y-C21 +fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +} + +f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 +filename='pes_ooCIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D22=last_y-C22 +fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +} + +f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 +filename='pes_ooCIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D23=last_y-C23 +fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +} + ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'pes_rhf.dat' w lp ls 1 notitle, \ - 'pes_CISD.dat' w lp ls 3 notitle, \ - 'pes_CISDT.dat' w lp ls 3 notitle, \ - 'pes_CISDTQ.dat' w lp ls 3 notitle, \ - 'pes_CIo1.dat' w lp ls 4 notitle, \ - 'pes_CIo1.5.dat' w lp ls 5 notitle, \ - 'pes_CIo2.dat' w lp ls 4 notitle, \ - 'pes_CIo2.5.dat' w lp ls 5 notitle, \ - 'pes_CIo3.dat' w lp ls 4 notitle, \ - 'pes_CIo3.5.dat' w lp ls 5 notitle, \ - 'pes_CIo4.dat' w lp ls 4 notitle, \ - 'pes_ooCISD.dat' w lp ls 13 notitle, \ - 'pes_ooCISDT.dat' w lp ls 13 notitle, \ - 'pes_ooCIo1.dat' w lp ls 14 notitle, \ - 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo2.dat' w lp ls 14 notitle, \ - 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo3.dat' w lp ls 14 notitle, \ - 'pes_fci.dat' w lp ls 2 notitle, \ - [xmin:xmax] f0(x) w l ls 9 notitle, \ - [xmin:xmax] f1(x) w l ls 9 notitle, \ - [xmin:xmax] f2(x) w l ls 9 notitle, \ - [xmin:xmax] f3(x) w l ls 9 notitle, \ - [xmin:xmax] f4(x) w l ls 9 notitle, \ - [xmin:xmax] f5(x) w l ls 9 notitle, \ - [xmin:xmax] f6(x) w l ls 9 notitle, \ - [xmin:xmax] f7(x) w l ls 9 notitle, \ - [xmin:xmax] f8(x) w l ls 9 notitle, \ - [xmin:xmax] f9(x) w l ls 9 notitle, \ - [xmin:xmax] f10(x) w l ls 9 notitle, \ - [xmin:xmax] f11(x) w l ls 9 notitle, \ - [xmin:xmax] f12(x) w l ls 9 notitle, \ - [xmin:xmax] f13(x) w l ls 9 notitle, \ - [xmin:xmax] f14(x) w l ls 9 notitle, \ - [xmin:xmax] f15(x) w l ls 9 notitle, \ - [xmin:xmax] f16(x) w l ls 9 notitle, \ - [xmin:xmax] f17(x) w l ls 9 notitle, \ - [xmin:xmax] f18(x) w l ls 9 notitle +plot 'pes_rhf.dat' w lp ls 1 notitle, \ + 'pes_CISD.dat' w lp ls 3 notitle, \ + 'pes_CISDT.dat' w lp ls 3 notitle, \ + 'pes_CISDTQ.dat' w lp ls 3 notitle, \ + 'pes_s0.dat' w lp ls 8 notitle, \ + 'pes_s2.dat' w lp ls 8 notitle, \ + 'pes_s4.dat' w lp ls 8 notitle, \ + 'pes_CIo1.dat' w lp ls 4 notitle, \ + 'pes_CIo1.5.dat' w lp ls 5 notitle, \ + 'pes_CIo2.dat' w lp ls 4 notitle, \ + 'pes_CIo2.5.dat' w lp ls 5 notitle, \ + 'pes_CIo3.dat' w lp ls 4 notitle, \ + 'pes_CIo3.5.dat' w lp ls 5 notitle, \ + 'pes_CIo4.dat' w lp ls 4 notitle, \ + 'pes_ooCISD.dat' w lp ls 13 notitle, \ + 'pes_ooCISDT.dat' w lp ls 13 notitle, \ + 'pes_ooCIs0.dat' w lp ls 18 notitle, \ + 'pes_ooCIs2.dat' w lp ls 18 notitle, \ + 'pes_ooCIo1.dat' w lp ls 14 notitle, \ + 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo2.dat' w lp ls 14 notitle, \ + 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo3.dat' w lp ls 14 notitle, \ + 'pes_fci.dat' w lp ls 2 notitle, \ + [xmin:xmax] f0(x) w l ls 9 notitle, \ + [xmin:xmax] f1(x) w l ls 9 notitle, \ + [xmin:xmax] f2(x) w l ls 9 notitle, \ + [xmin:xmax] f3(x) w l ls 9 notitle, \ + [xmin:xmax] f4(x) w l ls 9 notitle, \ + [xmin:xmax] f5(x) w l ls 9 notitle, \ + [xmin:xmax] f6(x) w l ls 9 notitle, \ + [xmin:xmax] f7(x) w l ls 9 notitle, \ + [xmin:xmax] f8(x) w l ls 9 notitle, \ + [xmin:xmax] f9(x) w l ls 9 notitle, \ + [xmin:xmax] f10(x) w l ls 9 notitle, \ + [xmin:xmax] f11(x) w l ls 9 notitle, \ + [xmin:xmax] f12(x) w l ls 9 notitle, \ + [xmin:xmax] f13(x) w l ls 9 notitle, \ + [xmin:xmax] f14(x) w l ls 9 notitle, \ + [xmin:xmax] f15(x) w l ls 9 notitle, \ + [xmin:xmax] f16(x) w l ls 9 notitle, \ + [xmin:xmax] f17(x) w l ls 9 notitle, \ + [xmin:xmax] f18(x) w l ls 9 notitle, \ + [xmin:xmax] f19(x) w l ls 9 notitle, \ + [xmin:xmax] f20(x) w l ls 9 notitle, \ + [xmin:xmax] f21(x) w l ls 9 notitle, \ + [xmin:xmax] f22(x) w l ls 9 notitle, \ + [xmin:xmax] f23(x) w l ls 9 notitle ################################################################################### ################################################################################### diff --git a/Be2_cc-pvtz/fit_eq.sh b/Be2_cc-pvtz/fit_eq.sh index 2f11ab2..3f3e7b1 100755 --- a/Be2_cc-pvtz/fit_eq.sh +++ b/Be2_cc-pvtz/fit_eq.sh @@ -1,5 +1,7 @@ #!/bin/bash +####################################################################### + if [ -f "fit.log" ]; then rm "fit.log" fi @@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/a2 /hfCISD /g' | sed 's/a3 /hfCISDT /g' | sed 's/a4 /hfCISDTQ /g' | - sed 's/a5 /hfCIo1 /g' | - sed 's/a6 /hfCIo1.5 /g' | - sed 's/a7 /hfCIo2 /g' | - sed 's/a8 /hfCIo2.5 /g' | - sed 's/a9 /hfCIo3 /g' | - sed 's/a10/hfCIo3.5 /g' | - sed 's/a11/hfCIo4 /g' | - sed 's/a12/ooCISD /g' | - sed 's/a13/ooCISDT /g' | - sed 's/a14/ooCIo1 /g' | - sed 's/a15/ooCIo1.5 /g' | - sed 's/a16/ooCIo2 /g' | - sed 's/a17/ooCIo2.5 /g' | - sed 's/a18/ooCIo3 /g' > a.dat + sed 's/a5 /hfCIs0 /g' | + sed 's/a6 /hfCIs2 /g' | + sed 's/a7 /hfCIs4 /g' | + sed 's/a8 /hfCIo1 /g' | + sed 's/a9 /hfCIo1.5 /g' | + sed 's/a10/hfCIo2 /g' | + sed 's/a11/hfCIo2.5 /g' | + sed 's/a12/hfCIo3 /g' | + sed 's/a13/hfCIo3.5 /g' | + sed 's/a14/hfCIo4 /g' | + sed 's/a15/ooCISD /g' | + sed 's/a16/ooCISDT /g' | + sed 's/a17/ooCIs0 /g' | + sed 's/a18/ooCIs2 /g' | + sed 's/a19/ooCIo1 /g' | + sed 's/a20/ooCIo1.5 /g' | + sed 's/a21/ooCIo2 /g' | + sed 's/a22/ooCIo2.5 /g' | + sed 's/a23/ooCIo3 /g' > a.dat grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D0 /FCI /g' | @@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D2 /hfCISD /g' | sed 's/D3 /hfCISDT /g' | sed 's/D4 /hfCISDTQ /g' | - sed 's/D5 /hfCIo1 /g' | - sed 's/D6 /hfCIo1.5 /g' | - sed 's/D7 /hfCIo2 /g' | - sed 's/D8 /hfCIo2.5 /g' | - sed 's/D9 /hfCIo3 /g' | - sed 's/D10/hfCIo3.5 /g' | - sed 's/D11/hfCIo4 /g' | - sed 's/D12/ooCISD /g' | - sed 's/D13/ooCISDT /g' | - sed 's/D14/ooCIo1 /g' | - sed 's/D15/ooCIo1.5 /g' | - sed 's/D16/ooCIo2 /g' | - sed 's/D17/ooCIo2.5 /g' | - sed 's/D18/ooCIo3 /g' > D.dat + sed 's/D5 /hfCIs0 /g' | + sed 's/D6 /hfCIs2 /g' | + sed 's/D7 /hfCIs4 /g' | + sed 's/D8 /hfCIo1 /g' | + sed 's/D9 /hfCIo1.5 /g' | + sed 's/D10/hfCIo2 /g' | + sed 's/D11/hfCIo2.5 /g' | + sed 's/D12/hfCIo3 /g' | + sed 's/D13/hfCIo3.5 /g' | + sed 's/D14/hfCIo4 /g' | + sed 's/D15/ooCISD /g' | + sed 's/D16/ooCISDT /g' | + sed 's/D17/ooCIs0 /g' | + sed 's/D18/ooCIs2 /g' | + sed 's/D19/ooCIo1 /g' | + sed 's/D20/ooCIo1.5 /g' | + sed 's/D21/ooCIo2 /g' | + sed 's/D22/ooCIo2.5 /g' | + sed 's/D23/ooCIo3 /g' > D.dat paste a.dat D.dat > aD.dat grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat -#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat -#grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat -grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' > aD_CI.dat -grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat -grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat +grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat +grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat +grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat +grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat +grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat +grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat +grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat +grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat +grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat +grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat +grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat +grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat +grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat +grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat +grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat +grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat +grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat +grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat +grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat +grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat +grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat +grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat +grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat +grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat -#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat -#grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat -grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' > aD_ooCI.dat -grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat +grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat +grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat +grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat +grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat +grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat +grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat +grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat +grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat +grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat +grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat +grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat +grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat +grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat +grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat +grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat +grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat +grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat +grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat +grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat +grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat +grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat +grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat +grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat +grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat -#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat -grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' > aD_CIo.dat -grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat -grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat -grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat -grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat -grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat -grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat +if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi -#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat -grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' > aD_ooCIo.dat -grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat -grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat -grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat -grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat +paste det.dat a.dat D.dat > det_aD.dat + +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1.0E8 /g' >> det_aD_FCI.dat + +#grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat +#grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' > det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat +grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat + +#grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat +#grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' > det_aD_ooCI.dat +grep 'ooCISDT' det_aD.dat | sed 's/ooCISDT/3 /g' >> det_aD_ooCI.dat + +grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat +grep 'hfCIs2 ' det_aD.dat | sed 's/hfCIs2/2 /g' >> det_aD_CIs.dat +grep 'hfCIs4 ' det_aD.dat | sed 's/hfCIs4/4 /g' >> det_aD_CIs.dat + +grep 'ooCIs0 ' det_aD.dat | sed 's/ooCIs0/0 /g' > det_aD_ooCIs.dat +grep 'ooCIs2 ' det_aD.dat | sed 's/ooCIs2/2 /g' >> det_aD_ooCIs.dat + +#grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CIo.dat +grep 'hfCIo1 ' det_aD.dat | sed 's/hfCIo1/1 /g' > det_aD_CIo.dat +grep 'hfCIo1.5' det_aD.dat | sed 's/hfCIo1.5/1.5 /g' >> det_aD_CIo.dat +grep 'hfCIo2 ' det_aD.dat | sed 's/hfCIo2/2 /g' >> det_aD_CIo.dat +grep 'hfCIo2.5' det_aD.dat | sed 's/hfCIo2.5/2.5 /g' >> det_aD_CIo.dat +grep 'hfCIo3 ' det_aD.dat | sed 's/hfCIo3/3 /g' >> det_aD_CIo.dat +grep 'hfCIo3.5' det_aD.dat | sed 's/hfCIo3.5/3.5 /g' >> det_aD_CIo.dat +grep 'hfCIo4 ' det_aD.dat | sed 's/hfCIo4/4 /g' >> det_aD_CIo.dat + +#grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCIo.dat +grep 'ooCIo1 ' det_aD.dat | sed 's/ooCIo1/1 /g' > det_aD_ooCIo.dat +grep 'ooCIo1.5' det_aD.dat | sed 's/ooCIo1.5/1.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2 ' det_aD.dat | sed 's/ooCIo2/2 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2.5' det_aD.dat | sed 's/ooCIo2.5/2.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo3 ' det_aD.dat | sed 's/ooCIo3/3 /g' >> det_aD_ooCIo.dat ####################################################################### ####################################################################### +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat + grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | sed 's/xe2 /hfCISD /g' | sed 's/xe3 /hfCISDT /g' | sed 's/xe4 /hfCISDTQ /g' | - sed 's/xe5 /hfCIo1 /g' | - sed 's/xe6 /hfCIo1.5 /g' | - sed 's/xe7 /hfCIo2 /g' | - sed 's/xe8 /hfCIo2.5 /g' | - sed 's/xe9 /hfCIo3 /g' | - sed 's/xe10/hfCIo3.5 /g' | - sed 's/xe11/hfCIo4 /g' | - sed 's/xe12/ooCISD /g' | - sed 's/xe13/ooCISDT /g' | - sed 's/xe14/ooCIo1 /g' | - sed 's/xe15/ooCIo1.5 /g' | - sed 's/xe16/ooCIo2 /g' | - sed 's/xe17/ooCIo2.5 /g' | - sed 's/xe18/ooCIo3 /g' > xe.dat + sed 's/xe5 /hfCIs0 /g' | + sed 's/xe6 /hfCIs2 /g' | + sed 's/xe7 /hfCIs4 /g' | + sed 's/xe8 /hfCIo1 /g' | + sed 's/xe9 /hfCIo1.5 /g' | + sed 's/xe10/hfCIo2 /g' | + sed 's/xe11/hfCIo2.5 /g' | + sed 's/xe12/hfCIo3 /g' | + sed 's/xe13/hfCIo3.5 /g' | + sed 's/xe14/hfCIo4 /g' | + sed 's/xe15/ooCISD /g' | + sed 's/xe16/ooCISDT /g' | + sed 's/xe17/ooCIs0 /g' | + sed 's/xe18/ooCIs2 /g' | + sed 's/xe19/ooCIo1 /g' | + sed 's/xe20/ooCIo1.5 /g' | + sed 's/xe21/ooCIo2 /g' | + sed 's/xe22/ooCIo2.5 /g' | + sed 's/xe23/ooCIo3 /g' > xe.dat +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat -grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat -grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat +paste det.dat xe.dat D.dat > det_xe.dat -#grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat -#grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat -grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' > xe_CI.dat -grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat -grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1E8 /g' >> det_xe_FCI.dat -#grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat -#grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat -grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' > xe_ooCI.dat -grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat +#grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat +#grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' > det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat +grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat -#grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat -grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' > xe_CIo.dat -grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat -grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat -grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat -grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat -grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat -grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.dat +#grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat +#grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' > det_xe_ooCI.dat +grep 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.dat -#grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat -grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' > xe_ooCIo.dat -grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat -grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat -grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat -grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat +grep 'hfCIs2 ' det_xe.dat | sed 's/hfCIs2/2 /g' >> det_xe_CIs.dat +grep 'hfCIs4 ' det_xe.dat | sed 's/hfCIs4/4 /g' >> det_xe_CIs.dat + +grep 'ooCIs0 ' det_xe.dat | sed 's/ooCIs0/0 /g' > det_xe_ooCIs.dat +grep 'ooCIs2 ' det_xe.dat | sed 's/ooCIs2/2 /g' >> det_xe_ooCIs.dat + +#grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CIo.dat +grep 'hfCIo1 ' det_xe.dat | sed 's/hfCIo1/1 /g' > det_xe_CIo.dat +grep 'hfCIo1.5' det_xe.dat | sed 's/hfCIo1.5/1.5 /g' >> det_xe_CIo.dat +grep 'hfCIo2 ' det_xe.dat | sed 's/hfCIo2/2 /g' >> det_xe_CIo.dat +grep 'hfCIo2.5' det_xe.dat | sed 's/hfCIo2.5/2.5 /g' >> det_xe_CIo.dat +grep 'hfCIo3 ' det_xe.dat | sed 's/hfCIo3/3 /g' >> det_xe_CIo.dat +grep 'hfCIo3.5' det_xe.dat | sed 's/hfCIo3.5/3.5 /g' >> det_xe_CIo.dat +grep 'hfCIo4 ' det_xe.dat | sed 's/hfCIo4/4 /g' >> det_xe_CIo.dat + +#grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCIo.dat +grep 'ooCIo1 ' det_xe.dat | sed 's/ooCIo1/1 /g' > det_xe_ooCIo.dat +grep 'ooCIo1.5' det_xe.dat | sed 's/ooCIo1.5/1.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2 ' det_xe.dat | sed 's/ooCIo2/2 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2.5' det_xe.dat | sed 's/ooCIo2.5/2.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo3 ' det_xe.dat | sed 's/ooCIo3/3 /g' >> det_xe_ooCIo.dat ####################################################################### diff --git a/Be2_cc-pvtz/freq.gnu b/Be2_cc-pvtz/freq.gnu index b66a4ac..69a5e51 100644 --- a/Be2_cc-pvtz/freq.gnu +++ b/Be2_cc-pvtz/freq.gnu @@ -12,16 +12,23 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] - +#set xrange[-0.1:4.1] +#set xtics 1 # VIEW 1: -set yrange[200:550] +set yrange[200:600] set ytics 100 +mass1=9.0121821 +mass2=9.0121821 #set format y "%.2f" -################################################################################### -################################################################################### -set xtics 1 +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 + +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -35,15 +42,17 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Vibrational frequency (cm^{-1})" #set ylabel "Force constant (Hartree/a_{0}^2)" @@ -53,8 +62,6 @@ amu = 1.6605402e-27 # kg c = 299792458.0 # m/s mole = 6.02214076e23 -mass1=9.0121821 -mass2=9.0121821 mu=mass1*mass2/(mass1+mass2)*amu #fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 @@ -64,17 +71,19 @@ fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 ################################################################################### # SYSTEM DEPENDENT PART: -plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ - 'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \ - 'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle +plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + 'det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + 'det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + 'det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle unset ylabel unset label set format y "" -plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ - 'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \ - 'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle +plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + 'det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 13 notitle, \ + 'det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 18 notitle, \ + 'det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/Be2_cc-pvtz/pes_s4.dat b/Be2_cc-pvtz/pes_s4.dat index 7290d7c..2e518bd 100644 --- a/Be2_cc-pvtz/pes_s4.dat +++ b/Be2_cc-pvtz/pes_s4.dat @@ -25,4 +25,25 @@ 4.4 -29.24737120 4.5 -29.24733409 4.6 -29.24729752 -4.7 -29.24726127 +4.7 -29.24726123 +4.8 -29.24722509 +4.9 -29.24718901 +5.0 -29.24715316 +5.1 -29.24711768 +5.2 -29.24708290 +5.3 -29.24704899 +5.4 -29.24701633 +5.5 -29.24698510 +5.6 -29.24695555 +5.7 -29.24692772 +5.8 -29.24690169 +5.9 -29.24687752 +6.0 -29.24685504 +6.5 -29.24676669 +7.0 -29.24670995 +7.5 -29.24667548 +8.0 -29.24665596 +8.5 -29.24664532 +9.0 -29.24663937 +9.5 -29.24663584 +10.0 -29.24663350 diff --git a/Be2_cc-pvtz/plot_closeness.gnu b/Be2_cc-pvtz/plot_closeness.gnu new file mode 100644 index 0000000..82014f0 --- /dev/null +++ b/Be2_cc-pvtz/plot_closeness.gnu @@ -0,0 +1,64 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_closeness.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-5:1e-1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.25] +set ytics 0.05 + +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 + +################################################################################### +################################################################################### + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +set xlabel 'Number of determinants' +set ylabel 'Closeness error (Hartree)' + +plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/Be2_cc-pvtz/plot_closeness.sh b/Be2_cc-pvtz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/Be2_cc-pvtz/plot_closeness.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_closeness.gnu +epspdf plot_closeness.eps +okular plot_closeness.pdf diff --git a/Be2_cc-pvtz/plot_stat.gnu b/Be2_cc-pvtz/plot_stat.gnu index 4d608a9..f2ff06d 100644 --- a/Be2_cc-pvtz/plot_stat.gnu +++ b/Be2_cc-pvtz/plot_stat.gnu @@ -6,20 +6,24 @@ set terminal postscript eps size 5.3,5.3 enhanced color \ font 'Helvetica,24' linewidth 2 set output 'plot_stat.eps' -set format y "10^{%T}" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] -set yrange[1e-5:1e-1] +#set yrange[1e-5:1e-1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.04] +set ytics 0.01 -################################################################################### -################################################################################### - -set xtics 1 +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 set mxtics 1 -set logscale y + +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -33,19 +37,30 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' + +#set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel 'Nonparallelity error (Hartree)' -plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ - 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle +plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($4) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle unset ylabel unset label +set format y "" -plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ - 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle +plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/Be2_cc-pvtz/plot_stat.sh b/Be2_cc-pvtz/plot_stat.sh index 0319a62..a8514cc 100755 --- a/Be2_cc-pvtz/plot_stat.sh +++ b/Be2_cc-pvtz/plot_stat.sh @@ -1,10 +1,5 @@ #!/bin/bash -./compute_NPE.pl 1 10.0 -./compute_NPE.pl 2 10.0 -./compute_NPE.pl 3 10.0 -./compute_NPE.pl 4 10.0 - gnuplot plot_stat.gnu epspdf plot_stat.eps okular plot_stat.pdf diff --git a/Be2_cc-pvtz/run_stat.sh b/Be2_cc-pvtz/run_stat.sh new file mode 100755 index 0000000..6041da5 --- /dev/null +++ b/Be2_cc-pvtz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=60 +nelectrons=4 +xcut=10.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/Be2_cc-pvtz/xe.gnu b/Be2_cc-pvtz/xe.gnu index 6db5cdd..a3c9c32 100644 --- a/Be2_cc-pvtz/xe.gnu +++ b/Be2_cc-pvtz/xe.gnu @@ -12,17 +12,19 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 # VIEW 1: -set yrange[2.20:2.50] -set format y "%.2f" +set yrange[2.15:2.50] +set format y "%.1f" +set ytics 0.10 ################################################################################### ################################################################################### -set xtics 1 -#set ytics 0.02 - set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 if (!exists("MP_LEFT")) MP_LEFT = 0.15 @@ -35,24 +37,27 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Equilibrium distance ({\305})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_CI.dat' w lp ls 3 notitle, \ - 'xe_CIo.dat' w lp ls 4 notitle#, \ +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + 'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + 'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \ # 'xe_ooCI.dat' w lp ls 13 notitle, \ # 'xe_ooCIo.dat' w lp ls 14 notitle @@ -60,9 +65,10 @@ unset ylabel unset label set format y "" -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_ooCI.dat' w lp ls 13 notitle, \ - 'xe_ooCIo.dat' w lp ls 14 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \ + 'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \ + 'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/F2_cc-pvdz/fit_eq.sh b/F2_cc-pvdz/fit_eq.sh index b3d09b4..5636877 100755 --- a/F2_cc-pvdz/fit_eq.sh +++ b/F2_cc-pvdz/fit_eq.sh @@ -69,6 +69,7 @@ grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat @@ -82,6 +83,7 @@ grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat @@ -95,6 +97,7 @@ grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat @@ -108,6 +111,7 @@ grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat @@ -120,6 +124,7 @@ grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi @@ -133,6 +138,7 @@ if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det. if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi @@ -145,18 +151,18 @@ if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det. paste det.dat a.dat D.dat > det_aD.dat -grep 'FCI' det_aD.dat | sed 's/FCI/0 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat grep 'FCI' det_aD.dat | sed 's/FCI/1.0E10/g' >> det_aD_FCI.dat grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat -grep 'RHF' det_aD.dat | sed 's/RHF/1 /g' >> det_aD_CI.dat -grep 'hfCISD ' det_aD.dat | sed 's/hfCISD/2 /g' >> det_aD_CI.dat -grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT/3 /g' >> det_aD_CI.dat +grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat -grep 'RHF' det_aD.dat | sed 's/RHF/1 /g' >> det_aD_ooCI.dat -grep 'ooCISD ' det_aD.dat | sed 's/ooCISD/2 /g' >> det_aD_ooCI.dat +grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat grep 'ooCISDT' det_aD.dat | sed 's/ooCISDT/3 /g' >> det_aD_ooCI.dat grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat @@ -213,20 +219,48 @@ grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe22/ooCIo2.5 /g' | sed 's/xe23/ooCIo3 /g' > xe.dat +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat + paste det.dat xe.dat D.dat > det_xe.dat -grep 'FCI' det_xe.dat | sed 's/FCI/0 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat grep 'FCI' det_xe.dat | sed 's/FCI/1E10/g' >> det_xe_FCI.dat grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat -grep 'RHF' det_xe.dat | sed 's/RHF/1 /g' >> det_xe_CI.dat -grep 'hfCISD ' det_xe.dat | sed 's/hfCISD/2 /g' >> det_xe_CI.dat -grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT/3 /g' >> det_xe_CI.dat +grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat -grep 'RHF' det_xe.dat | sed 's/RHF/1 /g' >> det_xe_ooCI.dat -grep 'ooCISD ' det_xe.dat | sed 's/ooCISD/2 /g' >> det_xe_ooCI.dat +grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat grep 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.dat grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat diff --git a/F2_cc-pvdz/freq.gnu b/F2_cc-pvdz/freq.gnu index 388a9f0..aca1932 100644 --- a/F2_cc-pvdz/freq.gnu +++ b/F2_cc-pvdz/freq.gnu @@ -50,7 +50,7 @@ set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Vibrational frequency (cm^{-1})" #set ylabel "Force constant (Hartree/a_{0}^2)" diff --git a/F2_cc-pvdz/plot_closeness.gnu b/F2_cc-pvdz/plot_closeness.gnu new file mode 100644 index 0000000..19f4377 --- /dev/null +++ b/F2_cc-pvdz/plot_closeness.gnu @@ -0,0 +1,64 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_closeness.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-3:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:1.1] +set ytics 0.2 + +set xrange[1:1e10] +set logscale x +set format x "10^{%T}" +set xtics 10**3 +set mxtics 1 + +################################################################################### +################################################################################### + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +set xlabel 'Number of determinants' +set ylabel 'Closeness error (Hartree)' + +plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/F2_cc-pvdz/plot_closeness.sh b/F2_cc-pvdz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/F2_cc-pvdz/plot_closeness.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_closeness.gnu +epspdf plot_closeness.eps +okular plot_closeness.pdf diff --git a/F2_cc-pvdz/plot_stat.gnu b/F2_cc-pvdz/plot_stat.gnu index 0202185..c40d422 100644 --- a/F2_cc-pvdz/plot_stat.gnu +++ b/F2_cc-pvdz/plot_stat.gnu @@ -10,22 +10,22 @@ set output 'plot_stat.eps' ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -#set xrange[-0.1:4.1] #set yrange[1e-3:1] -set yrange[1e-3:2] -set logscale y +#set logscale y #set format y "10^{%T}" +set yrange[0:0.4] +set ytics 0.10 set xrange[1:1e10] set logscale x set format x "10^{%T}" - -################################################################################### -################################################################################### - set xtics 10**3 set mxtics 1 +################################################################################### +################################################################################### + + set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 if (!exists("MP_LEFT")) MP_LEFT = 0.13 @@ -50,9 +50,9 @@ set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel 'Number of determinants' set ylabel 'Nonparallelity error (Hartree)' -plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ - 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ - 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($4) w lp ls 4 notitle #plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ # 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle @@ -60,8 +60,8 @@ unset ylabel unset label set format y "" -plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ - 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ - 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle #plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ # 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/F2_cc-pvdz/plot_stat.sh b/F2_cc-pvdz/plot_stat.sh index 990baf2..a8514cc 100755 --- a/F2_cc-pvdz/plot_stat.sh +++ b/F2_cc-pvdz/plot_stat.sh @@ -1,21 +1,5 @@ #!/bin/bash -norbitals=26 -nelectrons=14 -xcut=8.0 - -if [ -f "input" ]; then - rm "input" -fi -echo "$nelectrons $norbitals" > input -../determinants/determinants.x < input -rm "input" - -for i in {1..6} -do -./compute_NPE.pl $i $xcut -done - gnuplot plot_stat.gnu epspdf plot_stat.eps okular plot_stat.pdf diff --git a/F2_cc-pvdz/run_stat.sh b/F2_cc-pvdz/run_stat.sh new file mode 100755 index 0000000..a27cd95 --- /dev/null +++ b/F2_cc-pvdz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=26 +nelectrons=14 +xcut=8.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/F2_cc-pvdz/xe.gnu b/F2_cc-pvdz/xe.gnu index 8134e10..f512c48 100644 --- a/F2_cc-pvdz/xe.gnu +++ b/F2_cc-pvdz/xe.gnu @@ -51,7 +51,7 @@ set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Equilibrium distance ({\305})" ################################################################################### diff --git a/H2O_cc-pvdz/compute_NPE.pl b/H2O_cc-pvdz/compute_NPE.pl index 9a74955..388f3a5 100755 --- a/H2O_cc-pvdz/compute_NPE.pl +++ b/H2O_cc-pvdz/compute_NPE.pl @@ -7,28 +7,44 @@ use List::Util qw(min max); my $case = $ARGV[0]; my $xcut = $ARGV[1]; -my(@files,@index,$outfile); +my(@files,@index,$detfile,$outfile); if($case==1){ @files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_CIo.dat"; } elsif($case==2){ @files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_ooCIo.dat"; } elsif($case==3){ @files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat); @index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_CI.dat"; } elsif($case==4){ -@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat); -@index = qw( 0 1 2 3); +@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat); +@index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_ooCI.dat"; } +elsif($case==5){ +@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_CIs.dat"; +} +elsif($case==6){ +@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_ooCIs.dat"; +} else{ print "case variable not recognized \n"; die; @@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!; } close(Fi); +my(@index2,@det); +my $k=0; +open(Fi, '<', $detfile) or die $!; + while(){ + my @line = split( /\s+/, $_ ); + $index2[$k] = $line[0]; + $det[$k] = $line[1]; + $k++; + } +close(Fi); + if(-e $outfile){unlink $outfile}; open(Fo, '>>', $outfile) or die $!; @@ -88,7 +115,7 @@ close(Fi); if($x==$xcut){ my $npe = $maxy - $miny; my $closeness = $maxy + $miny; - print Fo "$index[$j] $npe $closeness $maxy $miny \n"; + print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n"; } # } diff --git a/H2O_cc-pvdz/fit_eq.gnu b/H2O_cc-pvdz/fit_eq.gnu index eaf38b1..7ffcc81 100644 --- a/H2O_cc-pvdz/fit_eq.gnu +++ b/H2O_cc-pvdz/fit_eq.gnu @@ -23,15 +23,17 @@ set yrange[-76.30:-75.60] set format y "%.1f" -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 9 dt 1 lw 2 linecolor rgb "violet" -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 -set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 9 dt 1 lw 2 linecolor rgb "violet" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' @@ -57,6 +59,11 @@ D15=0.0;a15=1.0;xe15=1.0;C15=0.0 D16=0.0;a16=1.0;xe16=1.0;C16=0.0 D17=0.0;a17=1.0;xe17=1.0;C17=0.0 D18=0.0;a18=1.0;xe18=1.0;C18=0.0 +D19=0.0;a19=1.0;xe19=1.0;C19=0.0 +D20=0.0;a20=1.0;xe20=1.0;C20=0.0 +D21=0.0;a21=1.0;xe21=1.0;C21=0.0 +D22=0.0;a22=1.0;xe22=1.0;C22=0.0 +D23=0.0;a23=1.0;xe23=1.0;C23=0.0 # function for fitting @@ -64,7 +71,7 @@ f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0 filename='pes_fci.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a0=2.0; xe0=STATS_pos_min_y; C0=STATS_min_y +a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D0=last_y-C0 fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0 @@ -74,7 +81,7 @@ f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1 filename='pes_rhf.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a1=2.0; xe1=STATS_pos_min_y; C1=STATS_min_y +a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D1=last_y-C1 fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1 @@ -84,7 +91,7 @@ f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2 filename='pes_CISD.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a2=2.0; xe2=STATS_pos_min_y; C2=STATS_min_y +a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D2=last_y-C2 fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2 @@ -94,7 +101,7 @@ f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3 filename='pes_CISDT.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a3=2.0; xe3=STATS_pos_min_y; C3=STATS_min_y +a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D3=last_y-C3 fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3 @@ -104,194 +111,254 @@ f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4 filename='pes_CISDTQ.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a4=2.0; xe4=STATS_pos_min_y; C4=STATS_min_y +a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D4=last_y-C4 fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 } f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 -filename='pes_CIo1.dat' +filename='pes_s0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a5=2.0; xe5=STATS_pos_min_y; C5=STATS_min_y +a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D5=last_y-C5 fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 } f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 -filename='pes_CIo1.5.dat' +filename='pes_s2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a6=2.0; xe6=STATS_pos_min_y; C6=STATS_min_y +a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D6=last_y-C6 fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 } f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 -filename='pes_CIo2.dat' +filename='pes_s4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a7=2.0; xe7=STATS_pos_min_y; C7=STATS_min_y +a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D7=last_y-C7 fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 } f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 -filename='pes_CIo2.5.dat' +filename='pes_CIo1.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a8=2.0; xe8=STATS_pos_min_y; C8=STATS_min_y +a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D8=last_y-C8 fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 } f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 -filename='pes_CIo3.dat' +filename='pes_CIo1.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a9=2.0; xe9=STATS_pos_min_y; C9=STATS_min_y +a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D9=last_y-C9 fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 } f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 -filename='pes_CIo3.5.dat' +filename='pes_CIo2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a10=2.0; xe10=STATS_pos_min_y; C10=STATS_min_y +a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D10=last_y-C10 fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 } f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 -filename='pes_CIo4.dat' +filename='pes_CIo2.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a11=2.0; xe11=STATS_pos_min_y; C11=STATS_min_y +a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D11=last_y-C11 fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 } f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 -filename='pes_ooCISD.dat' +filename='pes_CIo3.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a12=2.0; xe12=STATS_pos_min_y; C12=STATS_min_y +a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D12=last_y-C12 fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 } f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 -filename='pes_ooCISDT.dat' +filename='pes_CIo3.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a13=2.0; xe13=STATS_pos_min_y; C13=STATS_min_y +a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D13=last_y-C13 fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 } f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 -filename='pes_ooCIo1.dat' +filename='pes_CIo4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a14=2.0; xe14=STATS_pos_min_y; C14=STATS_min_y +a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D14=last_y-C14 fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 } f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 -filename='pes_ooCIo1.5.dat' +filename='pes_ooCISD.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a15=2.0; xe15=STATS_pos_min_y; C15=STATS_min_y +a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D15=last_y-C15 fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 } f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 -filename='pes_ooCIo2.dat' +filename='pes_ooCISDT.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a16=2.0; xe16=STATS_pos_min_y; C16=STATS_min_y +a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D16=last_y-C16 fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 } f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 -filename='pes_ooCIo2.5.dat' +filename='pes_ooCIs0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a17=2.0; xe17=STATS_pos_min_y; C17=STATS_min_y +a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D17=last_y-C17 fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 } f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 -filename='pes_ooCIo3.dat' +filename='pes_ooCIs2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput -a18=2.0; xe18=STATS_pos_min_y; C18=STATS_min_y +a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput D18=last_y-C18 fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 } +f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 +filename='pes_ooCIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D19=last_y-C19 +fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +} + +f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 +filename='pes_ooCIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D20=last_y-C20 +fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +} + +f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 +filename='pes_ooCIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D21=last_y-C21 +fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +} + +f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 +filename='pes_ooCIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D22=last_y-C22 +fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +} + +f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 +filename='pes_ooCIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D23=last_y-C23 +fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +} + ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'pes_rhf.dat' w lp ls 1 notitle, \ - 'pes_CISD.dat' w lp ls 3 notitle, \ - 'pes_CISDT.dat' w lp ls 3 notitle, \ - 'pes_CISDTQ.dat' w lp ls 3 notitle, \ - 'pes_CIo1.dat' w lp ls 4 notitle, \ - 'pes_CIo1.5.dat' w lp ls 5 notitle, \ - 'pes_CIo2.dat' w lp ls 4 notitle, \ - 'pes_CIo2.5.dat' w lp ls 5 notitle, \ - 'pes_CIo3.dat' w lp ls 4 notitle, \ - 'pes_CIo3.5.dat' w lp ls 5 notitle, \ - 'pes_CIo4.dat' w lp ls 4 notitle, \ - 'pes_ooCISD.dat' w lp ls 13 notitle, \ - 'pes_ooCISDT.dat' w lp ls 13 notitle, \ - 'pes_ooCIo1.dat' w lp ls 14 notitle, \ - 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo2.dat' w lp ls 14 notitle, \ - 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo3.dat' w lp ls 14 notitle, \ - 'pes_fci.dat' w lp ls 2 notitle, \ - [xmin:xmax] f0(x) w l ls 9 notitle, \ - [xmin:xmax] f1(x) w l ls 9 notitle, \ - [xmin:xmax] f2(x) w l ls 9 notitle, \ - [xmin:xmax] f3(x) w l ls 9 notitle, \ - [xmin:xmax] f4(x) w l ls 9 notitle, \ - [xmin:xmax] f5(x) w l ls 9 notitle, \ - [xmin:xmax] f6(x) w l ls 9 notitle, \ - [xmin:xmax] f7(x) w l ls 9 notitle, \ - [xmin:xmax] f8(x) w l ls 9 notitle, \ - [xmin:xmax] f9(x) w l ls 9 notitle, \ - [xmin:xmax] f10(x) w l ls 9 notitle, \ - [xmin:xmax] f11(x) w l ls 9 notitle, \ - [xmin:xmax] f12(x) w l ls 9 notitle, \ - [xmin:xmax] f13(x) w l ls 9 notitle, \ - [xmin:xmax] f14(x) w l ls 9 notitle, \ - [xmin:xmax] f15(x) w l ls 9 notitle, \ - [xmin:xmax] f16(x) w l ls 9 notitle, \ - [xmin:xmax] f17(x) w l ls 9 notitle, \ - [xmin:xmax] f18(x) w l ls 9 notitle +plot 'pes_rhf.dat' w lp ls 1 notitle, \ + 'pes_CISD.dat' w lp ls 3 notitle, \ + 'pes_CISDT.dat' w lp ls 3 notitle, \ + 'pes_CISDTQ.dat' w lp ls 3 notitle, \ + 'pes_s0.dat' w lp ls 8 notitle, \ + 'pes_s2.dat' w lp ls 8 notitle, \ + 'pes_s4.dat' w lp ls 8 notitle, \ + 'pes_CIo1.dat' w lp ls 4 notitle, \ + 'pes_CIo1.5.dat' w lp ls 5 notitle, \ + 'pes_CIo2.dat' w lp ls 4 notitle, \ + 'pes_CIo2.5.dat' w lp ls 5 notitle, \ + 'pes_CIo3.dat' w lp ls 4 notitle, \ + 'pes_CIo3.5.dat' w lp ls 5 notitle, \ + 'pes_CIo4.dat' w lp ls 4 notitle, \ + 'pes_ooCISD.dat' w lp ls 13 notitle, \ + 'pes_ooCISDT.dat' w lp ls 13 notitle, \ + 'pes_ooCIs0.dat' w lp ls 18 notitle, \ + 'pes_ooCIs2.dat' w lp ls 18 notitle, \ + 'pes_ooCIo1.dat' w lp ls 14 notitle, \ + 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo2.dat' w lp ls 14 notitle, \ + 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo3.dat' w lp ls 14 notitle, \ + 'pes_fci.dat' w lp ls 2 notitle, \ + [xmin:xmax] f0(x) w l ls 9 notitle, \ + [xmin:xmax] f1(x) w l ls 9 notitle, \ + [xmin:xmax] f2(x) w l ls 9 notitle, \ + [xmin:xmax] f3(x) w l ls 9 notitle, \ + [xmin:xmax] f4(x) w l ls 9 notitle, \ + [xmin:xmax] f5(x) w l ls 9 notitle, \ + [xmin:xmax] f6(x) w l ls 9 notitle, \ + [xmin:xmax] f7(x) w l ls 9 notitle, \ + [xmin:xmax] f8(x) w l ls 9 notitle, \ + [xmin:xmax] f9(x) w l ls 9 notitle, \ + [xmin:xmax] f10(x) w l ls 9 notitle, \ + [xmin:xmax] f11(x) w l ls 9 notitle, \ + [xmin:xmax] f12(x) w l ls 9 notitle, \ + [xmin:xmax] f13(x) w l ls 9 notitle, \ + [xmin:xmax] f14(x) w l ls 9 notitle, \ + [xmin:xmax] f15(x) w l ls 9 notitle, \ + [xmin:xmax] f16(x) w l ls 9 notitle, \ + [xmin:xmax] f17(x) w l ls 9 notitle, \ + [xmin:xmax] f18(x) w l ls 9 notitle, \ + [xmin:xmax] f19(x) w l ls 9 notitle, \ + [xmin:xmax] f20(x) w l ls 9 notitle, \ + [xmin:xmax] f21(x) w l ls 9 notitle, \ + [xmin:xmax] f22(x) w l ls 9 notitle, \ + [xmin:xmax] f23(x) w l ls 9 notitle ################################################################################### ################################################################################### diff --git a/H2O_cc-pvdz/fit_eq.sh b/H2O_cc-pvdz/fit_eq.sh index 5dad2b7..c3c8f85 100755 --- a/H2O_cc-pvdz/fit_eq.sh +++ b/H2O_cc-pvdz/fit_eq.sh @@ -1,5 +1,7 @@ #!/bin/bash +####################################################################### + if [ -f "fit.log" ]; then rm "fit.log" fi @@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/a2 /hfCISD /g' | sed 's/a3 /hfCISDT /g' | sed 's/a4 /hfCISDTQ /g' | - sed 's/a5 /hfCIo1 /g' | - sed 's/a6 /hfCIo1.5 /g' | - sed 's/a7 /hfCIo2 /g' | - sed 's/a8 /hfCIo2.5 /g' | - sed 's/a9 /hfCIo3 /g' | - sed 's/a10/hfCIo3.5 /g' | - sed 's/a11/hfCIo4 /g' | - sed 's/a12/ooCISD /g' | - sed 's/a13/ooCISDT /g' | - sed 's/a14/ooCIo1 /g' | - sed 's/a15/ooCIo1.5 /g' | - sed 's/a16/ooCIo2 /g' | - sed 's/a17/ooCIo2.5 /g' | - sed 's/a18/ooCIo3 /g' > a.dat + sed 's/a5 /hfCIs0 /g' | + sed 's/a6 /hfCIs2 /g' | + sed 's/a7 /hfCIs4 /g' | + sed 's/a8 /hfCIo1 /g' | + sed 's/a9 /hfCIo1.5 /g' | + sed 's/a10/hfCIo2 /g' | + sed 's/a11/hfCIo2.5 /g' | + sed 's/a12/hfCIo3 /g' | + sed 's/a13/hfCIo3.5 /g' | + sed 's/a14/hfCIo4 /g' | + sed 's/a15/ooCISD /g' | + sed 's/a16/ooCISDT /g' | + sed 's/a17/ooCIs0 /g' | + sed 's/a18/ooCIs2 /g' | + sed 's/a19/ooCIo1 /g' | + sed 's/a20/ooCIo1.5 /g' | + sed 's/a21/ooCIo2 /g' | + sed 's/a22/ooCIo2.5 /g' | + sed 's/a23/ooCIo3 /g' > a.dat grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D0 /FCI /g' | @@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D2 /hfCISD /g' | sed 's/D3 /hfCISDT /g' | sed 's/D4 /hfCISDTQ /g' | - sed 's/D5 /hfCIo1 /g' | - sed 's/D6 /hfCIo1.5 /g' | - sed 's/D7 /hfCIo2 /g' | - sed 's/D8 /hfCIo2.5 /g' | - sed 's/D9 /hfCIo3 /g' | - sed 's/D10/hfCIo3.5 /g' | - sed 's/D11/hfCIo4 /g' | - sed 's/D12/ooCISD /g' | - sed 's/D13/ooCISDT /g' | - sed 's/D14/ooCIo1 /g' | - sed 's/D15/ooCIo1.5 /g' | - sed 's/D16/ooCIo2 /g' | - sed 's/D17/ooCIo2.5 /g' | - sed 's/D18/ooCIo3 /g' > D.dat + sed 's/D5 /hfCIs0 /g' | + sed 's/D6 /hfCIs2 /g' | + sed 's/D7 /hfCIs4 /g' | + sed 's/D8 /hfCIo1 /g' | + sed 's/D9 /hfCIo1.5 /g' | + sed 's/D10/hfCIo2 /g' | + sed 's/D11/hfCIo2.5 /g' | + sed 's/D12/hfCIo3 /g' | + sed 's/D13/hfCIo3.5 /g' | + sed 's/D14/hfCIo4 /g' | + sed 's/D15/ooCISD /g' | + sed 's/D16/ooCISDT /g' | + sed 's/D17/ooCIs0 /g' | + sed 's/D18/ooCIs2 /g' | + sed 's/D19/ooCIo1 /g' | + sed 's/D20/ooCIo1.5 /g' | + sed 's/D21/ooCIo2 /g' | + sed 's/D22/ooCIo2.5 /g' | + sed 's/D23/ooCIo3 /g' > D.dat paste a.dat D.dat > aD.dat grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat -grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat -grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat -grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat +grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat +grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat +grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat +grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat +grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat +grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat +grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat +grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat +grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat +grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat +grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat +grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat +grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat +grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat +grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat +grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat +grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat +grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat +grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat +grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat +grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat +grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat +grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat +grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat -grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat -grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat +grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat +grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat +grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat +grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat +grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat +grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat +grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat +grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat +grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat +grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat +grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat +grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat +grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat +grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat +grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat +grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat +grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat +grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat +grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat +grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat +grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat +grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat +grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat +grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat -grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat -grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat -grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat -grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat -grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat -grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat -grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat +if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat -grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat -grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat -grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat -grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat -grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat +paste det.dat a.dat D.dat > det_aD.dat + +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1.0E8 /g' >> det_aD_FCI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat +grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat +grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat +grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat +grep 'ooCISDT' det_aD.dat | sed 's/ooCISDT/3 /g' >> det_aD_ooCI.dat + +grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat +grep 'hfCIs2 ' det_aD.dat | sed 's/hfCIs2/2 /g' >> det_aD_CIs.dat +grep 'hfCIs4 ' det_aD.dat | sed 's/hfCIs4/4 /g' >> det_aD_CIs.dat + +grep 'ooCIs0 ' det_aD.dat | sed 's/ooCIs0/0 /g' > det_aD_ooCIs.dat +grep 'ooCIs2 ' det_aD.dat | sed 's/ooCIs2/2 /g' >> det_aD_ooCIs.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CIo.dat +grep 'hfCIo1 ' det_aD.dat | sed 's/hfCIo1/1 /g' >> det_aD_CIo.dat +grep 'hfCIo1.5' det_aD.dat | sed 's/hfCIo1.5/1.5 /g' >> det_aD_CIo.dat +grep 'hfCIo2 ' det_aD.dat | sed 's/hfCIo2/2 /g' >> det_aD_CIo.dat +grep 'hfCIo2.5' det_aD.dat | sed 's/hfCIo2.5/2.5 /g' >> det_aD_CIo.dat +grep 'hfCIo3 ' det_aD.dat | sed 's/hfCIo3/3 /g' >> det_aD_CIo.dat +grep 'hfCIo3.5' det_aD.dat | sed 's/hfCIo3.5/3.5 /g' >> det_aD_CIo.dat +grep 'hfCIo4 ' det_aD.dat | sed 's/hfCIo4/4 /g' >> det_aD_CIo.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCIo.dat +grep 'ooCIo1 ' det_aD.dat | sed 's/ooCIo1/1 /g' >> det_aD_ooCIo.dat +grep 'ooCIo1.5' det_aD.dat | sed 's/ooCIo1.5/1.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2 ' det_aD.dat | sed 's/ooCIo2/2 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2.5' det_aD.dat | sed 's/ooCIo2.5/2.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo3 ' det_aD.dat | sed 's/ooCIo3/3 /g' >> det_aD_ooCIo.dat ####################################################################### ####################################################################### +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat + grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | sed 's/xe2 /hfCISD /g' | sed 's/xe3 /hfCISDT /g' | sed 's/xe4 /hfCISDTQ /g' | - sed 's/xe5 /hfCIo1 /g' | - sed 's/xe6 /hfCIo1.5 /g' | - sed 's/xe7 /hfCIo2 /g' | - sed 's/xe8 /hfCIo2.5 /g' | - sed 's/xe9 /hfCIo3 /g' | - sed 's/xe10/hfCIo3.5 /g' | - sed 's/xe11/hfCIo4 /g' | - sed 's/xe12/ooCISD /g' | - sed 's/xe13/ooCISDT /g' | - sed 's/xe14/ooCIo1 /g' | - sed 's/xe15/ooCIo1.5 /g' | - sed 's/xe16/ooCIo2 /g' | - sed 's/xe17/ooCIo2.5 /g' | - sed 's/xe18/ooCIo3 /g' > xe.dat + sed 's/xe5 /hfCIs0 /g' | + sed 's/xe6 /hfCIs2 /g' | + sed 's/xe7 /hfCIs4 /g' | + sed 's/xe8 /hfCIo1 /g' | + sed 's/xe9 /hfCIo1.5 /g' | + sed 's/xe10/hfCIo2 /g' | + sed 's/xe11/hfCIo2.5 /g' | + sed 's/xe12/hfCIo3 /g' | + sed 's/xe13/hfCIo3.5 /g' | + sed 's/xe14/hfCIo4 /g' | + sed 's/xe15/ooCISD /g' | + sed 's/xe16/ooCISDT /g' | + sed 's/xe17/ooCIs0 /g' | + sed 's/xe18/ooCIs2 /g' | + sed 's/xe19/ooCIo1 /g' | + sed 's/xe20/ooCIo1.5 /g' | + sed 's/xe21/ooCIo2 /g' | + sed 's/xe22/ooCIo2.5 /g' | + sed 's/xe23/ooCIo3 /g' > xe.dat +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat -grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat -grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat +paste det.dat xe.dat D.dat > det_xe.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat -grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat -grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat -grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1E8 /g' >> det_xe_FCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat -grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat -grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat +grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat +grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat -grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat -grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat -grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat -grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat -grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat -grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat -grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat +grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat +grep 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat -grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat -grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat -grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat -grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat -grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat +grep 'hfCIs2 ' det_xe.dat | sed 's/hfCIs2/2 /g' >> det_xe_CIs.dat +grep 'hfCIs4 ' det_xe.dat | sed 's/hfCIs4/4 /g' >> det_xe_CIs.dat + +grep 'ooCIs0 ' det_xe.dat | sed 's/ooCIs0/0 /g' > det_xe_ooCIs.dat +grep 'ooCIs2 ' det_xe.dat | sed 's/ooCIs2/2 /g' >> det_xe_ooCIs.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CIo.dat +grep 'hfCIo1 ' det_xe.dat | sed 's/hfCIo1/1 /g' >> det_xe_CIo.dat +grep 'hfCIo1.5' det_xe.dat | sed 's/hfCIo1.5/1.5 /g' >> det_xe_CIo.dat +grep 'hfCIo2 ' det_xe.dat | sed 's/hfCIo2/2 /g' >> det_xe_CIo.dat +grep 'hfCIo2.5' det_xe.dat | sed 's/hfCIo2.5/2.5 /g' >> det_xe_CIo.dat +grep 'hfCIo3 ' det_xe.dat | sed 's/hfCIo3/3 /g' >> det_xe_CIo.dat +grep 'hfCIo3.5' det_xe.dat | sed 's/hfCIo3.5/3.5 /g' >> det_xe_CIo.dat +grep 'hfCIo4 ' det_xe.dat | sed 's/hfCIo4/4 /g' >> det_xe_CIo.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCIo.dat +grep 'ooCIo1 ' det_xe.dat | sed 's/ooCIo1/1 /g' >> det_xe_ooCIo.dat +grep 'ooCIo1.5' det_xe.dat | sed 's/ooCIo1.5/1.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2 ' det_xe.dat | sed 's/ooCIo2/2 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2.5' det_xe.dat | sed 's/ooCIo2.5/2.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo3 ' det_xe.dat | sed 's/ooCIo3/3 /g' >> det_xe_ooCIo.dat ####################################################################### diff --git a/H2O_cc-pvdz/force.gnu b/H2O_cc-pvdz/force.gnu index 95a8cbd..37f3ffe 100644 --- a/H2O_cc-pvdz/force.gnu +++ b/H2O_cc-pvdz/force.gnu @@ -12,16 +12,18 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 # VIEW 1: set yrange[3.80:4.50] set format y "%.2f" -################################################################################### -################################################################################### - -set xtics 1 set ytics 0.10 +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -38,29 +40,33 @@ set multiplot layout 1,2 rowsfirst \ set style line 1 dt 1 lw 3 linecolor rgb "gray60" set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Force constant (Hartree/{\305}^{2})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ - 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ - 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle +plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + 'det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + 'det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + 'det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle unset ylabel unset label set format y "" -plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ - 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ - 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle +plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + 'det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 13 notitle, \ + 'det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 18 notitle, \ + 'det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/H2O_cc-pvdz/pes_s4.dat b/H2O_cc-pvdz/pes_s4.dat index 702d164..374f8f4 100644 --- a/H2O_cc-pvdz/pes_s4.dat +++ b/H2O_cc-pvdz/pes_s4.dat @@ -14,3 +14,35 @@ 1.4 -76.08918242 1.5 -76.05088557 1.6 -76.01689114 +1.7 -75.98762820 +1.8 -75.96324979 +1.9 -75.94357480 +2.0 -75.92807268 +2.1 -75.91135916 +2.2 -75.88904482 +2.3 -75.87241019 +2.4 -75.86013898 +2.5 -75.85111137 +2.6 -75.84451234 +2.7 -75.83972844 +2.8 -75.83631659 +2.9 -75.83395541 +3.0 -75.83234282 +3.1 -75.83118682 +3.2 -75.83030867 +3.3 -75.82963767 +3.4 -75.82913489 +3.5 -75.82876646 +3.6 -75.82850125 +3.7 -75.82831128 +3.8 -75.82817684 +3.9 -75.82808088 +4.0 -75.82801270 +4.5 -75.82787572 +5.0 -75.82785265 +5.5 -75.82784906 +6.0 -75.82784819 +6.5 -75.82784791 +7.0 -75.82784756 +7.5 -75.82289841 +8.0 -75.82289358 diff --git a/H2O_cc-pvdz/plot_closeness.gnu b/H2O_cc-pvdz/plot_closeness.gnu new file mode 100644 index 0000000..ec19447 --- /dev/null +++ b/H2O_cc-pvdz/plot_closeness.gnu @@ -0,0 +1,63 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_closeness.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-3:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.80] + +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 + +################################################################################### +################################################################################### + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +set xlabel 'Number of determinants' +set ylabel 'Closeness error (Hartree)' + +plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/H2O_cc-pvdz/plot_closeness.sh b/H2O_cc-pvdz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/H2O_cc-pvdz/plot_closeness.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_closeness.gnu +epspdf plot_closeness.eps +okular plot_closeness.pdf diff --git a/H2O_cc-pvdz/plot_stat.gnu b/H2O_cc-pvdz/plot_stat.gnu index f091491..1d9553e 100644 --- a/H2O_cc-pvdz/plot_stat.gnu +++ b/H2O_cc-pvdz/plot_stat.gnu @@ -6,20 +6,24 @@ set terminal postscript eps size 5.3,5.3 enhanced color \ font 'Helvetica,24' linewidth 2 set output 'plot_stat.eps' -set format y "10^{%T}" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] -set yrange[1e-3:1] +#set yrange[1e-3:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.35] -################################################################################### -################################################################################### - -set xtics 1 +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 set mxtics 1 -set logscale y + +################################################################################### +################################################################################### + set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -33,19 +37,30 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' + +#set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel 'Nonparallelity error (Hartree)' -plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ - 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle +plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($4) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle unset ylabel unset label +set format y "" -plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ - 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle +plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/H2O_cc-pvdz/plot_stat.sh b/H2O_cc-pvdz/plot_stat.sh index 137666a..a8514cc 100755 --- a/H2O_cc-pvdz/plot_stat.sh +++ b/H2O_cc-pvdz/plot_stat.sh @@ -1,10 +1,5 @@ #!/bin/bash -./compute_NPE.pl 1 7.0 -./compute_NPE.pl 2 7.0 -./compute_NPE.pl 3 7.0 -./compute_NPE.pl 4 7.0 - gnuplot plot_stat.gnu epspdf plot_stat.eps okular plot_stat.pdf diff --git a/H2O_cc-pvdz/run_stat.sh b/H2O_cc-pvdz/run_stat.sh new file mode 100755 index 0000000..71f2c0d --- /dev/null +++ b/H2O_cc-pvdz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=19 +nelectrons=8 +xcut=7.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/H2O_cc-pvdz/xe.gnu b/H2O_cc-pvdz/xe.gnu index 62339b6..e65e285 100644 --- a/H2O_cc-pvdz/xe.gnu +++ b/H2O_cc-pvdz/xe.gnu @@ -12,16 +12,18 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 # VIEW 1: set yrange[0.94:0.97] set format y "%.2f" -################################################################################### -################################################################################### - -set xtics 1 set ytics 0.01 +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -35,24 +37,27 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Equilibrium distance ({\305})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_CI.dat' w lp ls 3 notitle, \ - 'xe_CIo.dat' w lp ls 4 notitle#, \ +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + 'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + 'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \ # 'xe_ooCI.dat' w lp ls 13 notitle, \ # 'xe_ooCIo.dat' w lp ls 14 notitle @@ -60,9 +65,10 @@ unset ylabel unset label set format y "" -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_ooCI.dat' w lp ls 13 notitle, \ - 'xe_ooCIo.dat' w lp ls 14 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \ + 'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \ + 'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/H4_cc-pvdz/compute_NPE.pl b/H4_cc-pvdz/compute_NPE.pl index 9a74955..388f3a5 100755 --- a/H4_cc-pvdz/compute_NPE.pl +++ b/H4_cc-pvdz/compute_NPE.pl @@ -7,28 +7,44 @@ use List::Util qw(min max); my $case = $ARGV[0]; my $xcut = $ARGV[1]; -my(@files,@index,$outfile); +my(@files,@index,$detfile,$outfile); if($case==1){ @files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_CIo.dat"; } elsif($case==2){ @files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_ooCIo.dat"; } elsif($case==3){ @files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat); @index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_CI.dat"; } elsif($case==4){ -@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat); -@index = qw( 0 1 2 3); +@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat); +@index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_ooCI.dat"; } +elsif($case==5){ +@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_CIs.dat"; +} +elsif($case==6){ +@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_ooCIs.dat"; +} else{ print "case variable not recognized \n"; die; @@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!; } close(Fi); +my(@index2,@det); +my $k=0; +open(Fi, '<', $detfile) or die $!; + while(){ + my @line = split( /\s+/, $_ ); + $index2[$k] = $line[0]; + $det[$k] = $line[1]; + $k++; + } +close(Fi); + if(-e $outfile){unlink $outfile}; open(Fo, '>>', $outfile) or die $!; @@ -88,7 +115,7 @@ close(Fi); if($x==$xcut){ my $npe = $maxy - $miny; my $closeness = $maxy + $miny; - print Fo "$index[$j] $npe $closeness $maxy $miny \n"; + print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n"; } # } diff --git a/H4_cc-pvdz/fit_eq.gnu b/H4_cc-pvdz/fit_eq.gnu index afcf47f..365cf39 100644 --- a/H4_cc-pvdz/fit_eq.gnu +++ b/H4_cc-pvdz/fit_eq.gnu @@ -27,17 +27,19 @@ set yrange[-2.3:-1.7] set format y "%.1f" -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 9 dt 1 lw 2 linecolor rgb "violet" -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 -set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 9 dt 1 lw 2 linecolor rgb "violet" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel "Distance (a_{0})" +set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' # check if file exists @@ -61,6 +63,11 @@ D15=0.0;a15=1.0;xe15=1.0;C15=0.0 D16=0.0;a16=1.0;xe16=1.0;C16=0.0 D17=0.0;a17=1.0;xe17=1.0;C17=0.0 D18=0.0;a18=1.0;xe18=1.0;C18=0.0 +D19=0.0;a19=1.0;xe19=1.0;C19=0.0 +D20=0.0;a20=1.0;xe20=1.0;C20=0.0 +D21=0.0;a21=1.0;xe21=1.0;C21=0.0 +D22=0.0;a22=1.0;xe22=1.0;C22=0.0 +D23=0.0;a23=1.0;xe23=1.0;C23=0.0 # function for fitting @@ -115,7 +122,7 @@ fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 } f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 -filename='pes_CIo1.dat' +filename='pes_s0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y @@ -125,7 +132,7 @@ fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 } f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 -filename='pes_CIo1.5.dat' +filename='pes_s2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y @@ -135,7 +142,7 @@ fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 } f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 -filename='pes_CIo2.dat' +filename='pes_s4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y @@ -145,7 +152,7 @@ fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 } f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 -filename='pes_CIo2.5.dat' +filename='pes_CIo1.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y @@ -155,7 +162,7 @@ fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 } f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 -filename='pes_CIo3.dat' +filename='pes_CIo1.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y @@ -165,7 +172,7 @@ fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 } f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 -filename='pes_CIo3.5.dat' +filename='pes_CIo2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y @@ -175,7 +182,7 @@ fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 } f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 -filename='pes_CIo4.dat' +filename='pes_CIo2.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y @@ -185,7 +192,7 @@ fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 } f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 -filename='pes_ooCISD.dat' +filename='pes_CIo3.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y @@ -195,7 +202,7 @@ fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 } f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 -filename='pes_ooCISDT.dat' +filename='pes_CIo3.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y @@ -205,7 +212,7 @@ fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 } f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 -filename='pes_ooCIo1.dat' +filename='pes_CIo4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y @@ -215,7 +222,7 @@ fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 } f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 -filename='pes_ooCIo1.5.dat' +filename='pes_ooCISD.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y @@ -225,7 +232,7 @@ fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 } f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 -filename='pes_ooCIo2.dat' +filename='pes_ooCISDT.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y @@ -235,7 +242,7 @@ fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 } f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 -filename='pes_ooCIo2.5.dat' +filename='pes_ooCIs0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y @@ -245,7 +252,7 @@ fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 } f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 -filename='pes_ooCIo3.dat' +filename='pes_ooCIs2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y @@ -254,48 +261,108 @@ D18=last_y-C18 fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 } +f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 +filename='pes_ooCIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D19=last_y-C19 +fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +} + +f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 +filename='pes_ooCIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D20=last_y-C20 +fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +} + +f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 +filename='pes_ooCIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D21=last_y-C21 +fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +} + +f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 +filename='pes_ooCIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D22=last_y-C22 +fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +} + +f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 +filename='pes_ooCIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D23=last_y-C23 +fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +} + ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'pes_rhf.dat' w lp ls 1 notitle, \ - 'pes_CISD.dat' w lp ls 3 notitle, \ - 'pes_CISDT.dat' w lp ls 3 notitle, \ - 'pes_CISDTQ.dat' w lp ls 3 notitle, \ - 'pes_CIo1.dat' w lp ls 4 notitle, \ - 'pes_CIo1.5.dat' w lp ls 5 notitle, \ - 'pes_CIo2.dat' w lp ls 4 notitle, \ - 'pes_CIo2.5.dat' w lp ls 5 notitle, \ - 'pes_CIo3.dat' w lp ls 4 notitle, \ - 'pes_CIo3.5.dat' w lp ls 5 notitle, \ - 'pes_CIo4.dat' w lp ls 4 notitle, \ - 'pes_ooCISD.dat' w lp ls 13 notitle, \ - 'pes_ooCISDT.dat' w lp ls 13 notitle, \ - 'pes_ooCIo1.dat' w lp ls 14 notitle, \ - 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo2.dat' w lp ls 14 notitle, \ - 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo3.dat' w lp ls 14 notitle, \ - 'pes_fci.dat' w lp ls 2 notitle, \ - [xmin:xmax] f0(x) w l ls 9 notitle, \ - [xmin:xmax] f1(x) w l ls 9 notitle, \ - [xmin:xmax] f2(x) w l ls 9 notitle, \ - [xmin:xmax] f3(x) w l ls 9 notitle, \ - [xmin:xmax] f4(x) w l ls 9 notitle, \ - [xmin:xmax] f5(x) w l ls 9 notitle, \ - [xmin:xmax] f6(x) w l ls 9 notitle, \ - [xmin:xmax] f7(x) w l ls 9 notitle, \ - [xmin:xmax] f8(x) w l ls 9 notitle, \ - [xmin:xmax] f9(x) w l ls 9 notitle, \ - [xmin:xmax] f10(x) w l ls 9 notitle, \ - [xmin:xmax] f11(x) w l ls 9 notitle, \ - [xmin:xmax] f12(x) w l ls 9 notitle, \ - [xmin:xmax] f13(x) w l ls 9 notitle, \ - [xmin:xmax] f14(x) w l ls 9 notitle, \ - [xmin:xmax] f15(x) w l ls 9 notitle, \ - [xmin:xmax] f16(x) w l ls 9 notitle, \ - [xmin:xmax] f17(x) w l ls 9 notitle, \ - [xmin:xmax] f18(x) w l ls 9 notitle +plot 'pes_rhf.dat' w lp ls 1 notitle, \ + 'pes_CISD.dat' w lp ls 3 notitle, \ + 'pes_CISDT.dat' w lp ls 3 notitle, \ + 'pes_CISDTQ.dat' w lp ls 3 notitle, \ + 'pes_s0.dat' w lp ls 8 notitle, \ + 'pes_s2.dat' w lp ls 8 notitle, \ + 'pes_s4.dat' w lp ls 8 notitle, \ + 'pes_CIo1.dat' w lp ls 4 notitle, \ + 'pes_CIo1.5.dat' w lp ls 5 notitle, \ + 'pes_CIo2.dat' w lp ls 4 notitle, \ + 'pes_CIo2.5.dat' w lp ls 5 notitle, \ + 'pes_CIo3.dat' w lp ls 4 notitle, \ + 'pes_CIo3.5.dat' w lp ls 5 notitle, \ + 'pes_CIo4.dat' w lp ls 4 notitle, \ + 'pes_ooCISD.dat' w lp ls 13 notitle, \ + 'pes_ooCISDT.dat' w lp ls 13 notitle, \ + 'pes_ooCIs0.dat' w lp ls 18 notitle, \ + 'pes_ooCIs2.dat' w lp ls 18 notitle, \ + 'pes_ooCIo1.dat' w lp ls 14 notitle, \ + 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo2.dat' w lp ls 14 notitle, \ + 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo3.dat' w lp ls 14 notitle, \ + 'pes_fci.dat' w lp ls 2 notitle, \ + [xmin:xmax] f0(x) w l ls 9 notitle, \ + [xmin:xmax] f1(x) w l ls 9 notitle, \ + [xmin:xmax] f2(x) w l ls 9 notitle, \ + [xmin:xmax] f3(x) w l ls 9 notitle, \ + [xmin:xmax] f4(x) w l ls 9 notitle, \ + [xmin:xmax] f5(x) w l ls 9 notitle, \ + [xmin:xmax] f6(x) w l ls 9 notitle, \ + [xmin:xmax] f7(x) w l ls 9 notitle, \ + [xmin:xmax] f8(x) w l ls 9 notitle, \ + [xmin:xmax] f9(x) w l ls 9 notitle, \ + [xmin:xmax] f10(x) w l ls 9 notitle, \ + [xmin:xmax] f11(x) w l ls 9 notitle, \ + [xmin:xmax] f12(x) w l ls 9 notitle, \ + [xmin:xmax] f13(x) w l ls 9 notitle, \ + [xmin:xmax] f14(x) w l ls 9 notitle, \ + [xmin:xmax] f15(x) w l ls 9 notitle, \ + [xmin:xmax] f16(x) w l ls 9 notitle, \ + [xmin:xmax] f17(x) w l ls 9 notitle, \ + [xmin:xmax] f18(x) w l ls 9 notitle, \ + [xmin:xmax] f19(x) w l ls 9 notitle, \ + [xmin:xmax] f20(x) w l ls 9 notitle, \ + [xmin:xmax] f21(x) w l ls 9 notitle, \ + [xmin:xmax] f22(x) w l ls 9 notitle, \ + [xmin:xmax] f23(x) w l ls 9 notitle ################################################################################### ################################################################################### diff --git a/H4_cc-pvdz/fit_eq.sh b/H4_cc-pvdz/fit_eq.sh index 5dad2b7..a7996bc 100755 --- a/H4_cc-pvdz/fit_eq.sh +++ b/H4_cc-pvdz/fit_eq.sh @@ -1,5 +1,7 @@ #!/bin/bash +####################################################################### + if [ -f "fit.log" ]; then rm "fit.log" fi @@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/a2 /hfCISD /g' | sed 's/a3 /hfCISDT /g' | sed 's/a4 /hfCISDTQ /g' | - sed 's/a5 /hfCIo1 /g' | - sed 's/a6 /hfCIo1.5 /g' | - sed 's/a7 /hfCIo2 /g' | - sed 's/a8 /hfCIo2.5 /g' | - sed 's/a9 /hfCIo3 /g' | - sed 's/a10/hfCIo3.5 /g' | - sed 's/a11/hfCIo4 /g' | - sed 's/a12/ooCISD /g' | - sed 's/a13/ooCISDT /g' | - sed 's/a14/ooCIo1 /g' | - sed 's/a15/ooCIo1.5 /g' | - sed 's/a16/ooCIo2 /g' | - sed 's/a17/ooCIo2.5 /g' | - sed 's/a18/ooCIo3 /g' > a.dat + sed 's/a5 /hfCIs0 /g' | + sed 's/a6 /hfCIs2 /g' | + sed 's/a7 /hfCIs4 /g' | + sed 's/a8 /hfCIo1 /g' | + sed 's/a9 /hfCIo1.5 /g' | + sed 's/a10/hfCIo2 /g' | + sed 's/a11/hfCIo2.5 /g' | + sed 's/a12/hfCIo3 /g' | + sed 's/a13/hfCIo3.5 /g' | + sed 's/a14/hfCIo4 /g' | + sed 's/a15/ooCISD /g' | + sed 's/a16/ooCISDT /g' | + sed 's/a17/ooCIs0 /g' | + sed 's/a18/ooCIs2 /g' | + sed 's/a19/ooCIo1 /g' | + sed 's/a20/ooCIo1.5 /g' | + sed 's/a21/ooCIo2 /g' | + sed 's/a22/ooCIo2.5 /g' | + sed 's/a23/ooCIo3 /g' > a.dat grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D0 /FCI /g' | @@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D2 /hfCISD /g' | sed 's/D3 /hfCISDT /g' | sed 's/D4 /hfCISDTQ /g' | - sed 's/D5 /hfCIo1 /g' | - sed 's/D6 /hfCIo1.5 /g' | - sed 's/D7 /hfCIo2 /g' | - sed 's/D8 /hfCIo2.5 /g' | - sed 's/D9 /hfCIo3 /g' | - sed 's/D10/hfCIo3.5 /g' | - sed 's/D11/hfCIo4 /g' | - sed 's/D12/ooCISD /g' | - sed 's/D13/ooCISDT /g' | - sed 's/D14/ooCIo1 /g' | - sed 's/D15/ooCIo1.5 /g' | - sed 's/D16/ooCIo2 /g' | - sed 's/D17/ooCIo2.5 /g' | - sed 's/D18/ooCIo3 /g' > D.dat + sed 's/D5 /hfCIs0 /g' | + sed 's/D6 /hfCIs2 /g' | + sed 's/D7 /hfCIs4 /g' | + sed 's/D8 /hfCIo1 /g' | + sed 's/D9 /hfCIo1.5 /g' | + sed 's/D10/hfCIo2 /g' | + sed 's/D11/hfCIo2.5 /g' | + sed 's/D12/hfCIo3 /g' | + sed 's/D13/hfCIo3.5 /g' | + sed 's/D14/hfCIo4 /g' | + sed 's/D15/ooCISD /g' | + sed 's/D16/ooCISDT /g' | + sed 's/D17/ooCIs0 /g' | + sed 's/D18/ooCIs2 /g' | + sed 's/D19/ooCIo1 /g' | + sed 's/D20/ooCIo1.5 /g' | + sed 's/D21/ooCIo2 /g' | + sed 's/D22/ooCIo2.5 /g' | + sed 's/D23/ooCIo3 /g' > D.dat paste a.dat D.dat > aD.dat grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat -grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat -grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat -grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat +grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat +grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat +grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat +grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat +grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat +grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat +grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat +grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat +grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat +grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat +grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat +grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat +grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat +grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat +grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat +grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat +grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat +grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat +grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat +grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat +grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat +grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat +grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat +grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat -grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat -grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat +grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat +grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat +grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat +grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat +grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat +grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat +grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat +grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat +grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat +grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat +grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat +grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat +grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat +grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat +grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat +grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat +grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat +grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat +grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat +grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat +grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat +grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat +grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat +grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat -grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat -grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat -grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat -grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat -grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat -grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat -grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat +if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat -grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat -grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat -grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat -grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat -grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat +paste det.dat a.dat D.dat > det_aD.dat + +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1.0E6 /g' >> det_aD_FCI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat +grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat +grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat +grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat +grep 'ooCISDT' det_aD.dat | sed 's/ooCISDT/3 /g' >> det_aD_ooCI.dat + +grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat +grep 'hfCIs2 ' det_aD.dat | sed 's/hfCIs2/2 /g' >> det_aD_CIs.dat +grep 'hfCIs4 ' det_aD.dat | sed 's/hfCIs4/4 /g' >> det_aD_CIs.dat + +grep 'ooCIs0 ' det_aD.dat | sed 's/ooCIs0/0 /g' > det_aD_ooCIs.dat +grep 'ooCIs2 ' det_aD.dat | sed 's/ooCIs2/2 /g' >> det_aD_ooCIs.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CIo.dat +grep 'hfCIo1 ' det_aD.dat | sed 's/hfCIo1/1 /g' >> det_aD_CIo.dat +grep 'hfCIo1.5' det_aD.dat | sed 's/hfCIo1.5/1.5 /g' >> det_aD_CIo.dat +grep 'hfCIo2 ' det_aD.dat | sed 's/hfCIo2/2 /g' >> det_aD_CIo.dat +grep 'hfCIo2.5' det_aD.dat | sed 's/hfCIo2.5/2.5 /g' >> det_aD_CIo.dat +grep 'hfCIo3 ' det_aD.dat | sed 's/hfCIo3/3 /g' >> det_aD_CIo.dat +grep 'hfCIo3.5' det_aD.dat | sed 's/hfCIo3.5/3.5 /g' >> det_aD_CIo.dat +grep 'hfCIo4 ' det_aD.dat | sed 's/hfCIo4/4 /g' >> det_aD_CIo.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCIo.dat +grep 'ooCIo1 ' det_aD.dat | sed 's/ooCIo1/1 /g' >> det_aD_ooCIo.dat +grep 'ooCIo1.5' det_aD.dat | sed 's/ooCIo1.5/1.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2 ' det_aD.dat | sed 's/ooCIo2/2 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2.5' det_aD.dat | sed 's/ooCIo2.5/2.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo3 ' det_aD.dat | sed 's/ooCIo3/3 /g' >> det_aD_ooCIo.dat ####################################################################### ####################################################################### +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat + grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | sed 's/xe2 /hfCISD /g' | sed 's/xe3 /hfCISDT /g' | sed 's/xe4 /hfCISDTQ /g' | - sed 's/xe5 /hfCIo1 /g' | - sed 's/xe6 /hfCIo1.5 /g' | - sed 's/xe7 /hfCIo2 /g' | - sed 's/xe8 /hfCIo2.5 /g' | - sed 's/xe9 /hfCIo3 /g' | - sed 's/xe10/hfCIo3.5 /g' | - sed 's/xe11/hfCIo4 /g' | - sed 's/xe12/ooCISD /g' | - sed 's/xe13/ooCISDT /g' | - sed 's/xe14/ooCIo1 /g' | - sed 's/xe15/ooCIo1.5 /g' | - sed 's/xe16/ooCIo2 /g' | - sed 's/xe17/ooCIo2.5 /g' | - sed 's/xe18/ooCIo3 /g' > xe.dat + sed 's/xe5 /hfCIs0 /g' | + sed 's/xe6 /hfCIs2 /g' | + sed 's/xe7 /hfCIs4 /g' | + sed 's/xe8 /hfCIo1 /g' | + sed 's/xe9 /hfCIo1.5 /g' | + sed 's/xe10/hfCIo2 /g' | + sed 's/xe11/hfCIo2.5 /g' | + sed 's/xe12/hfCIo3 /g' | + sed 's/xe13/hfCIo3.5 /g' | + sed 's/xe14/hfCIo4 /g' | + sed 's/xe15/ooCISD /g' | + sed 's/xe16/ooCISDT /g' | + sed 's/xe17/ooCIs0 /g' | + sed 's/xe18/ooCIs2 /g' | + sed 's/xe19/ooCIo1 /g' | + sed 's/xe20/ooCIo1.5 /g' | + sed 's/xe21/ooCIo2 /g' | + sed 's/xe22/ooCIo2.5 /g' | + sed 's/xe23/ooCIo3 /g' > xe.dat +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat -grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat -grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat +paste det.dat xe.dat D.dat > det_xe.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat -grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat -grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat -grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1E6 /g' >> det_xe_FCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat -grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat -grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat +grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat +grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat -grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat -grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat -grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat -grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat -grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat -grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat -grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat +grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat +grep 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat -grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat -grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat -grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat -grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat -grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat +grep 'hfCIs2 ' det_xe.dat | sed 's/hfCIs2/2 /g' >> det_xe_CIs.dat +grep 'hfCIs4 ' det_xe.dat | sed 's/hfCIs4/4 /g' >> det_xe_CIs.dat + +grep 'ooCIs0 ' det_xe.dat | sed 's/ooCIs0/0 /g' > det_xe_ooCIs.dat +grep 'ooCIs2 ' det_xe.dat | sed 's/ooCIs2/2 /g' >> det_xe_ooCIs.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CIo.dat +grep 'hfCIo1 ' det_xe.dat | sed 's/hfCIo1/1 /g' >> det_xe_CIo.dat +grep 'hfCIo1.5' det_xe.dat | sed 's/hfCIo1.5/1.5 /g' >> det_xe_CIo.dat +grep 'hfCIo2 ' det_xe.dat | sed 's/hfCIo2/2 /g' >> det_xe_CIo.dat +grep 'hfCIo2.5' det_xe.dat | sed 's/hfCIo2.5/2.5 /g' >> det_xe_CIo.dat +grep 'hfCIo3 ' det_xe.dat | sed 's/hfCIo3/3 /g' >> det_xe_CIo.dat +grep 'hfCIo3.5' det_xe.dat | sed 's/hfCIo3.5/3.5 /g' >> det_xe_CIo.dat +grep 'hfCIo4 ' det_xe.dat | sed 's/hfCIo4/4 /g' >> det_xe_CIo.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCIo.dat +grep 'ooCIo1 ' det_xe.dat | sed 's/ooCIo1/1 /g' >> det_xe_ooCIo.dat +grep 'ooCIo1.5' det_xe.dat | sed 's/ooCIo1.5/1.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2 ' det_xe.dat | sed 's/ooCIo2/2 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2.5' det_xe.dat | sed 's/ooCIo2.5/2.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo3 ' det_xe.dat | sed 's/ooCIo3/3 /g' >> det_xe_ooCIo.dat ####################################################################### diff --git a/H4_cc-pvdz/force.gnu b/H4_cc-pvdz/force.gnu index 7674515..978845e 100644 --- a/H4_cc-pvdz/force.gnu +++ b/H4_cc-pvdz/force.gnu @@ -12,16 +12,18 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e5] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 # VIEW 1: set yrange[0.60:0.68] set format y "%.2f" -################################################################################### -################################################################################### - -set xtics 1 set ytics 0.02 +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -38,29 +40,33 @@ set multiplot layout 1,2 rowsfirst \ set style line 1 dt 1 lw 3 linecolor rgb "gray60" set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' -set ylabel "Force constant (Hartree/a_{0}^2)" +set xlabel 'Number of determinants' +set ylabel "Force constant (Hartree/{\305}^{2})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ - 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ - 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle +plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + 'det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + 'det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + 'det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle unset ylabel unset label set format y "" -plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ - 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ - 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle +plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + 'det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 13 notitle, \ + 'det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 18 notitle, \ + 'det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/H4_cc-pvdz/plot_closeness.gnu b/H4_cc-pvdz/plot_closeness.gnu new file mode 100644 index 0000000..5bd6930 --- /dev/null +++ b/H4_cc-pvdz/plot_closeness.gnu @@ -0,0 +1,65 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_closeness.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set xrange[-0.1:4.1] +#set yrange[1e-4:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] +set yrange[0:0.6] + +set xrange[1:1e5] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 +################################################################################### +################################################################################### + + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +set xlabel 'Number of determinants' +set ylabel 'Closeness error (Hartree)' + +plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/H4_cc-pvdz/plot_closeness.sh b/H4_cc-pvdz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/H4_cc-pvdz/plot_closeness.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_closeness.gnu +epspdf plot_closeness.eps +okular plot_closeness.pdf diff --git a/H4_cc-pvdz/plot_stat.gnu b/H4_cc-pvdz/plot_stat.gnu index ec7814f..e9b8ae8 100644 --- a/H4_cc-pvdz/plot_stat.gnu +++ b/H4_cc-pvdz/plot_stat.gnu @@ -6,20 +6,26 @@ set terminal postscript eps size 5.3,5.3 enhanced color \ font 'Helvetica,24' linewidth 2 set output 'plot_stat.eps' -set format y "10^{%T}" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] -set yrange[1e-4:1] +#set xrange[-0.1:4.1] +#set yrange[1e-4:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] +set yrange[0:0.5] -################################################################################### -################################################################################### - -set xtics 1 +set xrange[1:1e5] +set logscale x +set format x "10^{%T}" +set xtics 10**2 set mxtics 1 -set logscale y + +################################################################################### +################################################################################### + set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -33,19 +39,30 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' + +#set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel 'Nonparallelity error (Hartree)' -plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ - 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle +plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($4) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle unset ylabel unset label +set format y "" -plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ - 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle +plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/H4_cc-pvdz/plot_stat.sh b/H4_cc-pvdz/plot_stat.sh index 0319a62..a8514cc 100755 --- a/H4_cc-pvdz/plot_stat.sh +++ b/H4_cc-pvdz/plot_stat.sh @@ -1,10 +1,5 @@ #!/bin/bash -./compute_NPE.pl 1 10.0 -./compute_NPE.pl 2 10.0 -./compute_NPE.pl 3 10.0 -./compute_NPE.pl 4 10.0 - gnuplot plot_stat.gnu epspdf plot_stat.eps okular plot_stat.pdf diff --git a/H4_cc-pvdz/run_stat.sh b/H4_cc-pvdz/run_stat.sh new file mode 100755 index 0000000..aff4e8b --- /dev/null +++ b/H4_cc-pvdz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=20 +nelectrons=4 +xcut=10.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/H4_cc-pvdz/xe.gnu b/H4_cc-pvdz/xe.gnu index b9d671c..dbc2501 100644 --- a/H4_cc-pvdz/xe.gnu +++ b/H4_cc-pvdz/xe.gnu @@ -12,16 +12,18 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e5] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 # VIEW 1: set yrange[1.67:1.71] set format y "%.2f" -################################################################################### -################################################################################### - -set xtics 1 set ytics 0.01 +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -35,32 +37,38 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' -set ylabel "Equilibrium distance (a_{0})" +set xlabel 'Number of determinants' +set ylabel "Equilibrium distance ({\305})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_CI.dat' w lp ls 3 notitle, \ - 'xe_CIo.dat' w lp ls 4 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + 'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + 'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \ +# 'xe_ooCI.dat' w lp ls 13 notitle, \ +# 'xe_ooCIo.dat' w lp ls 14 notitle unset ylabel unset label set format y "" -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_ooCI.dat' w lp ls 13 notitle, \ - 'xe_ooCIo.dat' w lp ls 14 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \ + 'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \ + 'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/H8_cc-pvdz/fit_eq.gnu b/H8_cc-pvdz/fit_eq.gnu index fac8ca0..30f89af 100644 --- a/H8_cc-pvdz/fit_eq.gnu +++ b/H8_cc-pvdz/fit_eq.gnu @@ -25,17 +25,19 @@ set yrange[-4.6:-3.0] set format y "%.1f" -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 9 dt 1 lw 2 linecolor rgb "violet" -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 -set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 9 dt 1 lw 2 linecolor rgb "violet" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel "Distance (a_{0})" +set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' # check if file exists @@ -59,6 +61,11 @@ D15=0.0;a15=1.0;xe15=1.0;C15=0.0 D16=0.0;a16=1.0;xe16=1.0;C16=0.0 D17=0.0;a17=1.0;xe17=1.0;C17=0.0 D18=0.0;a18=1.0;xe18=1.0;C18=0.0 +D19=0.0;a19=1.0;xe19=1.0;C19=0.0 +D20=0.0;a20=1.0;xe20=1.0;C20=0.0 +D21=0.0;a21=1.0;xe21=1.0;C21=0.0 +D22=0.0;a22=1.0;xe22=1.0;C22=0.0 +D23=0.0;a23=1.0;xe23=1.0;C23=0.0 # function for fitting @@ -113,7 +120,7 @@ fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 } f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 -filename='pes_CIo1.dat' +filename='pes_s0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y @@ -123,7 +130,7 @@ fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 } f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 -filename='pes_CIo1.5.dat' +filename='pes_s2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y @@ -133,7 +140,7 @@ fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 } f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 -filename='pes_CIo2.dat' +filename='pes_s4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y @@ -143,7 +150,7 @@ fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 } f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 -filename='pes_CIo2.5.dat' +filename='pes_CIo1.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y @@ -153,7 +160,7 @@ fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 } f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 -filename='pes_CIo3.dat' +filename='pes_CIo1.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y @@ -163,7 +170,7 @@ fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 } f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 -filename='pes_CIo3.5.dat' +filename='pes_CIo2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y @@ -173,7 +180,7 @@ fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 } f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 -filename='pes_CIo4.dat' +filename='pes_CIo2.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y @@ -183,7 +190,7 @@ fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 } f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 -filename='pes_ooCISD.dat' +filename='pes_CIo3.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y @@ -193,7 +200,7 @@ fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 } f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 -filename='pes_ooCISDT.dat' +filename='pes_CIo3.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y @@ -203,7 +210,7 @@ fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 } f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 -filename='pes_ooCIo1.dat' +filename='pes_CIo4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y @@ -213,7 +220,7 @@ fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 } f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 -filename='pes_ooCIo1.5.dat' +filename='pes_ooCISD.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y @@ -223,7 +230,7 @@ fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 } f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 -filename='pes_ooCIo2.dat' +filename='pes_ooCISDT.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y @@ -233,7 +240,7 @@ fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 } f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 -filename='pes_ooCIo2.5.dat' +filename='pes_ooCIs0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y @@ -243,7 +250,7 @@ fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 } f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 -filename='pes_ooCIo3.dat' +filename='pes_ooCIs2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y @@ -252,48 +259,108 @@ D18=last_y-C18 fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 } +f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 +filename='pes_ooCIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D19=last_y-C19 +fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +} + +f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 +filename='pes_ooCIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D20=last_y-C20 +fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +} + +f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 +filename='pes_ooCIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D21=last_y-C21 +fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +} + +f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 +filename='pes_ooCIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D22=last_y-C22 +fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +} + +f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 +filename='pes_ooCIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D23=last_y-C23 +fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +} + ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'pes_rhf.dat' w lp ls 1 notitle, \ - 'pes_CISD.dat' w lp ls 3 notitle, \ - 'pes_CISDT.dat' w lp ls 3 notitle, \ - 'pes_CISDTQ.dat' w lp ls 3 notitle, \ - 'pes_CIo1.dat' w lp ls 4 notitle, \ - 'pes_CIo1.5.dat' w lp ls 5 notitle, \ - 'pes_CIo2.dat' w lp ls 4 notitle, \ - 'pes_CIo2.5.dat' w lp ls 5 notitle, \ - 'pes_CIo3.dat' w lp ls 4 notitle, \ - 'pes_CIo3.5.dat' w lp ls 5 notitle, \ - 'pes_CIo4.dat' w lp ls 4 notitle, \ - 'pes_ooCISD.dat' w lp ls 13 notitle, \ - 'pes_ooCISDT.dat' w lp ls 13 notitle, \ - 'pes_ooCIo1.dat' w lp ls 14 notitle, \ - 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo2.dat' w lp ls 14 notitle, \ - 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo3.dat' w lp ls 14 notitle, \ - 'pes_fci.dat' w lp ls 2 notitle, \ - [xmin:xmax] f0(x) w l ls 9 notitle, \ - [xmin:xmax] f1(x) w l ls 9 notitle, \ - [xmin:xmax] f2(x) w l ls 9 notitle, \ - [xmin:xmax] f3(x) w l ls 9 notitle, \ - [xmin:xmax] f4(x) w l ls 9 notitle, \ - [xmin:xmax] f5(x) w l ls 9 notitle, \ - [xmin:xmax] f6(x) w l ls 9 notitle, \ - [xmin:xmax] f7(x) w l ls 9 notitle, \ - [xmin:xmax] f8(x) w l ls 9 notitle, \ - [xmin:xmax] f9(x) w l ls 9 notitle, \ - [xmin:xmax] f10(x) w l ls 9 notitle, \ - [xmin:xmax] f11(x) w l ls 9 notitle, \ - [xmin:xmax] f12(x) w l ls 9 notitle, \ - [xmin:xmax] f13(x) w l ls 9 notitle, \ - [xmin:xmax] f14(x) w l ls 9 notitle, \ - [xmin:xmax] f15(x) w l ls 9 notitle, \ - [xmin:xmax] f16(x) w l ls 9 notitle, \ - [xmin:xmax] f17(x) w l ls 9 notitle, \ - [xmin:xmax] f18(x) w l ls 9 notitle +plot 'pes_rhf.dat' w lp ls 1 notitle, \ + 'pes_CISD.dat' w lp ls 3 notitle, \ + 'pes_CISDT.dat' w lp ls 3 notitle, \ + 'pes_CISDTQ.dat' w lp ls 3 notitle, \ + 'pes_s0.dat' w lp ls 8 notitle, \ + 'pes_s2.dat' w lp ls 8 notitle, \ + 'pes_s4.dat' w lp ls 8 notitle, \ + 'pes_CIo1.dat' w lp ls 4 notitle, \ + 'pes_CIo1.5.dat' w lp ls 5 notitle, \ + 'pes_CIo2.dat' w lp ls 4 notitle, \ + 'pes_CIo2.5.dat' w lp ls 5 notitle, \ + 'pes_CIo3.dat' w lp ls 4 notitle, \ + 'pes_CIo3.5.dat' w lp ls 5 notitle, \ + 'pes_CIo4.dat' w lp ls 4 notitle, \ + 'pes_ooCISD.dat' w lp ls 13 notitle, \ + 'pes_ooCISDT.dat' w lp ls 13 notitle, \ + 'pes_ooCIs0.dat' w lp ls 18 notitle, \ + 'pes_ooCIs2.dat' w lp ls 18 notitle, \ + 'pes_ooCIo1.dat' w lp ls 14 notitle, \ + 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo2.dat' w lp ls 14 notitle, \ + 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo3.dat' w lp ls 14 notitle, \ + 'pes_fci.dat' w lp ls 2 notitle, \ + [xmin:xmax] f0(x) w l ls 9 notitle, \ + [xmin:xmax] f1(x) w l ls 9 notitle, \ + [xmin:xmax] f2(x) w l ls 9 notitle, \ + [xmin:xmax] f3(x) w l ls 9 notitle, \ + [xmin:xmax] f4(x) w l ls 9 notitle, \ + [xmin:xmax] f5(x) w l ls 9 notitle, \ + [xmin:xmax] f6(x) w l ls 9 notitle, \ + [xmin:xmax] f7(x) w l ls 9 notitle, \ + [xmin:xmax] f8(x) w l ls 9 notitle, \ + [xmin:xmax] f9(x) w l ls 9 notitle, \ + [xmin:xmax] f10(x) w l ls 9 notitle, \ + [xmin:xmax] f11(x) w l ls 9 notitle, \ + [xmin:xmax] f12(x) w l ls 9 notitle, \ + [xmin:xmax] f13(x) w l ls 9 notitle, \ + [xmin:xmax] f14(x) w l ls 9 notitle, \ + [xmin:xmax] f15(x) w l ls 9 notitle, \ + [xmin:xmax] f16(x) w l ls 9 notitle, \ + [xmin:xmax] f17(x) w l ls 9 notitle, \ + [xmin:xmax] f18(x) w l ls 9 notitle, \ + [xmin:xmax] f19(x) w l ls 9 notitle, \ + [xmin:xmax] f20(x) w l ls 9 notitle, \ + [xmin:xmax] f21(x) w l ls 9 notitle, \ + [xmin:xmax] f22(x) w l ls 9 notitle, \ + [xmin:xmax] f23(x) w l ls 9 notitle ################################################################################### ################################################################################### diff --git a/H8_cc-pvdz/fit_eq.sh b/H8_cc-pvdz/fit_eq.sh index 5dad2b7..95f0f67 100755 --- a/H8_cc-pvdz/fit_eq.sh +++ b/H8_cc-pvdz/fit_eq.sh @@ -1,5 +1,7 @@ #!/bin/bash +####################################################################### + if [ -f "fit.log" ]; then rm "fit.log" fi @@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/a2 /hfCISD /g' | sed 's/a3 /hfCISDT /g' | sed 's/a4 /hfCISDTQ /g' | - sed 's/a5 /hfCIo1 /g' | - sed 's/a6 /hfCIo1.5 /g' | - sed 's/a7 /hfCIo2 /g' | - sed 's/a8 /hfCIo2.5 /g' | - sed 's/a9 /hfCIo3 /g' | - sed 's/a10/hfCIo3.5 /g' | - sed 's/a11/hfCIo4 /g' | - sed 's/a12/ooCISD /g' | - sed 's/a13/ooCISDT /g' | - sed 's/a14/ooCIo1 /g' | - sed 's/a15/ooCIo1.5 /g' | - sed 's/a16/ooCIo2 /g' | - sed 's/a17/ooCIo2.5 /g' | - sed 's/a18/ooCIo3 /g' > a.dat + sed 's/a5 /hfCIs0 /g' | + sed 's/a6 /hfCIs2 /g' | + sed 's/a7 /hfCIs4 /g' | + sed 's/a8 /hfCIo1 /g' | + sed 's/a9 /hfCIo1.5 /g' | + sed 's/a10/hfCIo2 /g' | + sed 's/a11/hfCIo2.5 /g' | + sed 's/a12/hfCIo3 /g' | + sed 's/a13/hfCIo3.5 /g' | + sed 's/a14/hfCIo4 /g' | + sed 's/a15/ooCISD /g' | + sed 's/a16/ooCISDT /g' | + sed 's/a17/ooCIs0 /g' | + sed 's/a18/ooCIs2 /g' | + sed 's/a19/ooCIo1 /g' | + sed 's/a20/ooCIo1.5 /g' | + sed 's/a21/ooCIo2 /g' | + sed 's/a22/ooCIo2.5 /g' | + sed 's/a23/ooCIo3 /g' > a.dat grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D0 /FCI /g' | @@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D2 /hfCISD /g' | sed 's/D3 /hfCISDT /g' | sed 's/D4 /hfCISDTQ /g' | - sed 's/D5 /hfCIo1 /g' | - sed 's/D6 /hfCIo1.5 /g' | - sed 's/D7 /hfCIo2 /g' | - sed 's/D8 /hfCIo2.5 /g' | - sed 's/D9 /hfCIo3 /g' | - sed 's/D10/hfCIo3.5 /g' | - sed 's/D11/hfCIo4 /g' | - sed 's/D12/ooCISD /g' | - sed 's/D13/ooCISDT /g' | - sed 's/D14/ooCIo1 /g' | - sed 's/D15/ooCIo1.5 /g' | - sed 's/D16/ooCIo2 /g' | - sed 's/D17/ooCIo2.5 /g' | - sed 's/D18/ooCIo3 /g' > D.dat + sed 's/D5 /hfCIs0 /g' | + sed 's/D6 /hfCIs2 /g' | + sed 's/D7 /hfCIs4 /g' | + sed 's/D8 /hfCIo1 /g' | + sed 's/D9 /hfCIo1.5 /g' | + sed 's/D10/hfCIo2 /g' | + sed 's/D11/hfCIo2.5 /g' | + sed 's/D12/hfCIo3 /g' | + sed 's/D13/hfCIo3.5 /g' | + sed 's/D14/hfCIo4 /g' | + sed 's/D15/ooCISD /g' | + sed 's/D16/ooCISDT /g' | + sed 's/D17/ooCIs0 /g' | + sed 's/D18/ooCIs2 /g' | + sed 's/D19/ooCIo1 /g' | + sed 's/D20/ooCIo1.5 /g' | + sed 's/D21/ooCIo2 /g' | + sed 's/D22/ooCIo2.5 /g' | + sed 's/D23/ooCIo3 /g' > D.dat paste a.dat D.dat > aD.dat grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat -grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat -grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat -grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat +grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat +grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat +grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat +grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat +grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat +grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat +grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat +grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat +grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat +grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat +grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat +grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat +grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat +grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat +grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat +grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat +grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat +grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat +grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat +grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat +grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat +grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat +grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat +grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat -grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat -grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat +grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat +grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat +grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat +grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat +grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat +grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat +grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat +grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat +grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat +grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat +grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat +grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat +grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat +grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat +grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat +grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat +grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat +grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat +grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat +grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat +grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat +grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat +grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat +grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat -grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat -grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat -grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat -grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat -grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat -grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat -grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat +if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat -grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat -grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat -grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat -grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat -grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat +paste det.dat a.dat D.dat > det_aD.dat + +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1.0E9 /g' >> det_aD_FCI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat +grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat +grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat +grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat +grep 'ooCISDT' det_aD.dat | sed 's/ooCISDT/3 /g' >> det_aD_ooCI.dat + +grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat +grep 'hfCIs2 ' det_aD.dat | sed 's/hfCIs2/2 /g' >> det_aD_CIs.dat +grep 'hfCIs4 ' det_aD.dat | sed 's/hfCIs4/4 /g' >> det_aD_CIs.dat + +grep 'ooCIs0 ' det_aD.dat | sed 's/ooCIs0/0 /g' > det_aD_ooCIs.dat +grep 'ooCIs2 ' det_aD.dat | sed 's/ooCIs2/2 /g' >> det_aD_ooCIs.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CIo.dat +grep 'hfCIo1 ' det_aD.dat | sed 's/hfCIo1/1 /g' >> det_aD_CIo.dat +grep 'hfCIo1.5' det_aD.dat | sed 's/hfCIo1.5/1.5 /g' >> det_aD_CIo.dat +grep 'hfCIo2 ' det_aD.dat | sed 's/hfCIo2/2 /g' >> det_aD_CIo.dat +grep 'hfCIo2.5' det_aD.dat | sed 's/hfCIo2.5/2.5 /g' >> det_aD_CIo.dat +grep 'hfCIo3 ' det_aD.dat | sed 's/hfCIo3/3 /g' >> det_aD_CIo.dat +grep 'hfCIo3.5' det_aD.dat | sed 's/hfCIo3.5/3.5 /g' >> det_aD_CIo.dat +grep 'hfCIo4 ' det_aD.dat | sed 's/hfCIo4/4 /g' >> det_aD_CIo.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCIo.dat +grep 'ooCIo1 ' det_aD.dat | sed 's/ooCIo1/1 /g' >> det_aD_ooCIo.dat +grep 'ooCIo1.5' det_aD.dat | sed 's/ooCIo1.5/1.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2 ' det_aD.dat | sed 's/ooCIo2/2 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2.5' det_aD.dat | sed 's/ooCIo2.5/2.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo3 ' det_aD.dat | sed 's/ooCIo3/3 /g' >> det_aD_ooCIo.dat ####################################################################### ####################################################################### +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat + grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | sed 's/xe2 /hfCISD /g' | sed 's/xe3 /hfCISDT /g' | sed 's/xe4 /hfCISDTQ /g' | - sed 's/xe5 /hfCIo1 /g' | - sed 's/xe6 /hfCIo1.5 /g' | - sed 's/xe7 /hfCIo2 /g' | - sed 's/xe8 /hfCIo2.5 /g' | - sed 's/xe9 /hfCIo3 /g' | - sed 's/xe10/hfCIo3.5 /g' | - sed 's/xe11/hfCIo4 /g' | - sed 's/xe12/ooCISD /g' | - sed 's/xe13/ooCISDT /g' | - sed 's/xe14/ooCIo1 /g' | - sed 's/xe15/ooCIo1.5 /g' | - sed 's/xe16/ooCIo2 /g' | - sed 's/xe17/ooCIo2.5 /g' | - sed 's/xe18/ooCIo3 /g' > xe.dat + sed 's/xe5 /hfCIs0 /g' | + sed 's/xe6 /hfCIs2 /g' | + sed 's/xe7 /hfCIs4 /g' | + sed 's/xe8 /hfCIo1 /g' | + sed 's/xe9 /hfCIo1.5 /g' | + sed 's/xe10/hfCIo2 /g' | + sed 's/xe11/hfCIo2.5 /g' | + sed 's/xe12/hfCIo3 /g' | + sed 's/xe13/hfCIo3.5 /g' | + sed 's/xe14/hfCIo4 /g' | + sed 's/xe15/ooCISD /g' | + sed 's/xe16/ooCISDT /g' | + sed 's/xe17/ooCIs0 /g' | + sed 's/xe18/ooCIs2 /g' | + sed 's/xe19/ooCIo1 /g' | + sed 's/xe20/ooCIo1.5 /g' | + sed 's/xe21/ooCIo2 /g' | + sed 's/xe22/ooCIo2.5 /g' | + sed 's/xe23/ooCIo3 /g' > xe.dat +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat -grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat -grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat +paste det.dat xe.dat D.dat > det_xe.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat -grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat -grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat -grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1E9 /g' >> det_xe_FCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat -grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat -grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat +grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat +grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat -grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat -grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat -grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat -grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat -grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat -grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat -grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat +grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat +grep 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat -grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat -grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat -grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat -grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat -grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat +grep 'hfCIs2 ' det_xe.dat | sed 's/hfCIs2/2 /g' >> det_xe_CIs.dat +grep 'hfCIs4 ' det_xe.dat | sed 's/hfCIs4/4 /g' >> det_xe_CIs.dat + +grep 'ooCIs0 ' det_xe.dat | sed 's/ooCIs0/0 /g' > det_xe_ooCIs.dat +grep 'ooCIs2 ' det_xe.dat | sed 's/ooCIs2/2 /g' >> det_xe_ooCIs.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CIo.dat +grep 'hfCIo1 ' det_xe.dat | sed 's/hfCIo1/1 /g' >> det_xe_CIo.dat +grep 'hfCIo1.5' det_xe.dat | sed 's/hfCIo1.5/1.5 /g' >> det_xe_CIo.dat +grep 'hfCIo2 ' det_xe.dat | sed 's/hfCIo2/2 /g' >> det_xe_CIo.dat +grep 'hfCIo2.5' det_xe.dat | sed 's/hfCIo2.5/2.5 /g' >> det_xe_CIo.dat +grep 'hfCIo3 ' det_xe.dat | sed 's/hfCIo3/3 /g' >> det_xe_CIo.dat +grep 'hfCIo3.5' det_xe.dat | sed 's/hfCIo3.5/3.5 /g' >> det_xe_CIo.dat +grep 'hfCIo4 ' det_xe.dat | sed 's/hfCIo4/4 /g' >> det_xe_CIo.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCIo.dat +grep 'ooCIo1 ' det_xe.dat | sed 's/ooCIo1/1 /g' >> det_xe_ooCIo.dat +grep 'ooCIo1.5' det_xe.dat | sed 's/ooCIo1.5/1.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2 ' det_xe.dat | sed 's/ooCIo2/2 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2.5' det_xe.dat | sed 's/ooCIo2.5/2.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo3 ' det_xe.dat | sed 's/ooCIo3/3 /g' >> det_xe_ooCIo.dat ####################################################################### diff --git a/H8_cc-pvdz/force.gnu b/H8_cc-pvdz/force.gnu index 6f02876..3c62607 100644 --- a/H8_cc-pvdz/force.gnu +++ b/H8_cc-pvdz/force.gnu @@ -12,17 +12,19 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" +set xtics 10**3 +set mxtics 1 # VIEW 1: -set yrange[1.10:1.30] +set yrange[1.14:1.30] set format y "%.2f" +set ytics 0.02 ################################################################################### ################################################################################### -set xtics 1 -set ytics 0.05 - set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 if (!exists("MP_LEFT")) MP_LEFT = 0.15 @@ -38,29 +40,33 @@ set multiplot layout 1,2 rowsfirst \ set style line 1 dt 1 lw 3 linecolor rgb "gray60" set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' -set ylabel "Force constant (Hartree/a_{0}^2)" +set xlabel 'Number of determinants' +set ylabel "Force constant (Hartree/{\305}^{2})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ - 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ - 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle +plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + 'det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + 'det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + 'det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle unset ylabel unset label set format y "" -plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ - 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ - 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle +plot 'det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + 'det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 13 notitle, \ + 'det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 18 notitle, \ + 'det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/H8_cc-pvdz/pes_CISDTQ.dat b/H8_cc-pvdz/pes_CISDTQ.dat index e2028f0..cbb5413 100644 --- a/H8_cc-pvdz/pes_CISDTQ.dat +++ b/H8_cc-pvdz/pes_CISDTQ.dat @@ -48,7 +48,7 @@ 5.1 -3.93578183 5.2 -3.90289429 5.3 -3.93837535 -5.4 -3.88882183 +5.4 -3.93790329 5.5 -3.87997693 5.6 -3.97676976 5.7 -3.89997467 diff --git a/H8_cc-pvdz/pes_s4.dat b/H8_cc-pvdz/pes_s4.dat index 1762b9b..85366f2 100644 --- a/H8_cc-pvdz/pes_s4.dat +++ b/H8_cc-pvdz/pes_s4.dat @@ -5,7 +5,7 @@ 1.4 -4.34191147 1.5 -4.41586547 1.6 -4.46004749 -1.7 -4.48233094 +1.7 -4.48231558 1.75 -4.48715045 1.8 -4.48855708 1.85 -4.48703089 @@ -21,6 +21,7 @@ 2.4 -4.36817757 2.5 -4.33828459 2.6 -4.30810281 +2.7 -4.27812156 2.8 -4.24872240 2.9 -4.22020326 3.0 -4.19278779 @@ -28,18 +29,45 @@ 3.2 -4.14184183 3.3 -4.11848391 3.4 -4.09659788 -3.5 -4.07620166 -3.6 -4.05730791 +3.5 -4.07619836 +3.6 -4.05727578 3.7 -4.03980713 -3.8 -4.02575079 +3.8 -4.02375711 3.9 -4.00909223 4.0 -3.99575555 4.1 -3.98369637 4.2 -3.97287988 -4.3 -3.96327552 +4.3 -3.96326411 4.4 -3.95479525 4.5 -3.94742562 -4.6 -3.94114261 +4.6 -3.94107281 4.7 -3.93569372 4.8 -3.93120805 4.9 -3.92751726 +5.0 -3.92454302 +5.1 -3.92217298 +5.2 -3.92032749 +5.3 -3.91892985 +5.4 -3.91791458 +5.5 -3.91724105 +5.6 -3.91687225 +5.7 -9.16396201 +5.8 -3.91674520 +5.9 -3.91685786 +6.0 -3.91701899 +6.1 -3.91720689 +6.2 -3.91740882 +6.3 -3.91114250 +6.4 -3.91782320 +6.5 -3.91802734 +6.6 -3.91822134 +6.7 -3.91841078 +6.8 -3.91859201 +6.9 -3.91876432 +7.0 -3.91892604 +7.5 -3.91957879 +8.0 -3.92000702 +8.5 -3.92037090 +9.0 -3.92056201 +9.5 -3.92112692 +10.0 -3.92042052 diff --git a/H8_cc-pvdz/plot_closeness.gnu b/H8_cc-pvdz/plot_closeness.gnu new file mode 100644 index 0000000..119e0d7 --- /dev/null +++ b/H8_cc-pvdz/plot_closeness.gnu @@ -0,0 +1,63 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_closeness.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set xrange[-0.1:4.1] +set yrange[0.0:1.2] +#set logscale y +#set format y "10^{%T}" + +set xrange[1:1e10] +set logscale x +set format x "10^{%T}" +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +set xlabel 'Number of determinants' +set ylabel 'Closeness error (Hartree)' + +plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/H8_cc-pvdz/plot_closeness.sh b/H8_cc-pvdz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/H8_cc-pvdz/plot_closeness.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_closeness.gnu +epspdf plot_closeness.eps +okular plot_closeness.pdf diff --git a/H8_cc-pvdz/plot_stat.gnu b/H8_cc-pvdz/plot_stat.gnu index 807ec22..1980ffb 100644 --- a/H8_cc-pvdz/plot_stat.gnu +++ b/H8_cc-pvdz/plot_stat.gnu @@ -11,13 +11,11 @@ set output 'plot_stat.eps' ################################################################################### # SYSTEM DEPENDENT PART: #set xrange[-0.1:4.1] -#set yrange[0.0:0.6] set yrange[0.0:1.0] -#set yrange[1e-1:1] #set logscale y #set format y "10^{%T}" -set xrange[1:1e9] +set xrange[1:1e10] set logscale x set format x "10^{%T}" @@ -62,7 +60,7 @@ unset label set format y "" plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle -# 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ #plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ # 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/H8_cc-pvdz/plot_stat.sh b/H8_cc-pvdz/plot_stat.sh index a149690..a8514cc 100755 --- a/H8_cc-pvdz/plot_stat.sh +++ b/H8_cc-pvdz/plot_stat.sh @@ -1,23 +1,5 @@ #!/bin/bash -norbitals=40 -nelectrons=8 -#xcut=4.9 -#xcut=6.0 -xcut=10.0 - -if [ -f "input" ]; then - rm "input" -fi -echo "$nelectrons $norbitals" > input -../determinants/determinants.x < input -rm "input" - -for i in {1..6} -do -./compute_NPE.pl $i $xcut -done - gnuplot plot_stat.gnu epspdf plot_stat.eps okular plot_stat.pdf diff --git a/H8_cc-pvdz/run_stat.sh b/H8_cc-pvdz/run_stat.sh new file mode 100755 index 0000000..6f3395d --- /dev/null +++ b/H8_cc-pvdz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=40 +nelectrons=8 +xcut=10.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/H8_cc-pvdz/xe.gnu b/H8_cc-pvdz/xe.gnu index 7e3d01e..3643d28 100644 --- a/H8_cc-pvdz/xe.gnu +++ b/H8_cc-pvdz/xe.gnu @@ -12,16 +12,18 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" +set xtics 10**3 +set mxtics 1 # VIEW 1: set yrange[1.77:1.81] set format y "%.2f" -################################################################################### -################################################################################### - -set xtics 1 set ytics 0.01 +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -35,32 +37,38 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' -set ylabel "Equilibrium distance (a_{0})" +set xlabel 'Number of determinants' +set ylabel "Equilibrium distance ({\305})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_CI.dat' w lp ls 3 notitle, \ - 'xe_CIo.dat' w lp ls 4 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + 'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + 'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \ +# 'xe_ooCI.dat' w lp ls 13 notitle, \ +# 'xe_ooCIo.dat' w lp ls 14 notitle unset ylabel unset label set format y "" -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_ooCI.dat' w lp ls 13 notitle, \ - 'xe_ooCIo.dat' w lp ls 14 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \ + 'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \ + 'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/HF_cc-pvdz/compute_NPE.pl b/HF_cc-pvdz/compute_NPE.pl index 9a74955..388f3a5 100755 --- a/HF_cc-pvdz/compute_NPE.pl +++ b/HF_cc-pvdz/compute_NPE.pl @@ -7,28 +7,44 @@ use List::Util qw(min max); my $case = $ARGV[0]; my $xcut = $ARGV[1]; -my(@files,@index,$outfile); +my(@files,@index,$detfile,$outfile); if($case==1){ @files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_CIo.dat"; } elsif($case==2){ @files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_ooCIo.dat"; } elsif($case==3){ @files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat); @index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_CI.dat"; } elsif($case==4){ -@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat); -@index = qw( 0 1 2 3); +@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat); +@index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_ooCI.dat"; } +elsif($case==5){ +@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_CIs.dat"; +} +elsif($case==6){ +@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_ooCIs.dat"; +} else{ print "case variable not recognized \n"; die; @@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!; } close(Fi); +my(@index2,@det); +my $k=0; +open(Fi, '<', $detfile) or die $!; + while(){ + my @line = split( /\s+/, $_ ); + $index2[$k] = $line[0]; + $det[$k] = $line[1]; + $k++; + } +close(Fi); + if(-e $outfile){unlink $outfile}; open(Fo, '>>', $outfile) or die $!; @@ -88,7 +115,7 @@ close(Fi); if($x==$xcut){ my $npe = $maxy - $miny; my $closeness = $maxy + $miny; - print Fo "$index[$j] $npe $closeness $maxy $miny \n"; + print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n"; } # } diff --git a/HF_cc-pvdz/fit_eq.gnu b/HF_cc-pvdz/fit_eq.gnu index f204451..90de09e 100644 --- a/HF_cc-pvdz/fit_eq.gnu +++ b/HF_cc-pvdz/fit_eq.gnu @@ -24,15 +24,17 @@ set yrange[-100.25:-99.85] set format y "%.1f" -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 9 dt 1 lw 2 linecolor rgb "violet" -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 -set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 9 dt 1 lw 2 linecolor rgb "violet" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' @@ -58,6 +60,11 @@ D15=0.0;a15=1.0;xe15=1.0;C15=0.0 D16=0.0;a16=1.0;xe16=1.0;C16=0.0 D17=0.0;a17=1.0;xe17=1.0;C17=0.0 D18=0.0;a18=1.0;xe18=1.0;C18=0.0 +D19=0.0;a19=1.0;xe19=1.0;C19=0.0 +D20=0.0;a20=1.0;xe20=1.0;C20=0.0 +D21=0.0;a21=1.0;xe21=1.0;C21=0.0 +D22=0.0;a22=1.0;xe22=1.0;C22=0.0 +D23=0.0;a23=1.0;xe23=1.0;C23=0.0 # function for fitting @@ -112,7 +119,7 @@ fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 } f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 -filename='pes_CIo1.dat' +filename='pes_s0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y @@ -122,7 +129,7 @@ fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 } f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 -filename='pes_CIo1.5.dat' +filename='pes_s2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y @@ -132,7 +139,7 @@ fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 } f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 -filename='pes_CIo2.dat' +filename='pes_s4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y @@ -142,7 +149,7 @@ fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 } f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 -filename='pes_CIo2.5.dat' +filename='pes_CIo1.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y @@ -152,7 +159,7 @@ fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 } f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 -filename='pes_CIo3.dat' +filename='pes_CIo1.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y @@ -162,7 +169,7 @@ fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 } f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 -filename='pes_CIo3.5.dat' +filename='pes_CIo2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y @@ -172,7 +179,7 @@ fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 } f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 -filename='pes_CIo4.dat' +filename='pes_CIo2.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y @@ -182,7 +189,7 @@ fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 } f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 -filename='pes_ooCISD.dat' +filename='pes_CIo3.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y @@ -192,7 +199,7 @@ fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 } f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 -filename='pes_ooCISDT.dat' +filename='pes_CIo3.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y @@ -202,7 +209,7 @@ fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 } f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 -filename='pes_ooCIo1.dat' +filename='pes_CIo4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y @@ -212,7 +219,7 @@ fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 } f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 -filename='pes_ooCIo1.5.dat' +filename='pes_ooCISD.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y @@ -222,7 +229,7 @@ fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 } f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 -filename='pes_ooCIo2.dat' +filename='pes_ooCISDT.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y @@ -232,7 +239,7 @@ fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 } f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 -filename='pes_ooCIo2.5.dat' +filename='pes_ooCIs0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y @@ -242,7 +249,7 @@ fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 } f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 -filename='pes_ooCIo3.dat' +filename='pes_ooCIs2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y @@ -251,48 +258,108 @@ D18=last_y-C18 fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 } +f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 +filename='pes_ooCIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D19=last_y-C19 +fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +} + +f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 +filename='pes_ooCIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D20=last_y-C20 +fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +} + +f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 +filename='pes_ooCIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D21=last_y-C21 +fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +} + +f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 +filename='pes_ooCIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D22=last_y-C22 +fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +} + +f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 +filename='pes_ooCIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D23=last_y-C23 +fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +} + ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'pes_rhf.dat' w lp ls 1 notitle, \ - 'pes_CISD.dat' w lp ls 3 notitle, \ - 'pes_CISDT.dat' w lp ls 3 notitle, \ - 'pes_CISDTQ.dat' w lp ls 3 notitle, \ - 'pes_CIo1.dat' w lp ls 4 notitle, \ - 'pes_CIo1.5.dat' w lp ls 5 notitle, \ - 'pes_CIo2.dat' w lp ls 4 notitle, \ - 'pes_CIo2.5.dat' w lp ls 5 notitle, \ - 'pes_CIo3.dat' w lp ls 4 notitle, \ - 'pes_CIo3.5.dat' w lp ls 5 notitle, \ - 'pes_CIo4.dat' w lp ls 4 notitle, \ - 'pes_ooCISD.dat' w lp ls 13 notitle, \ - 'pes_ooCISDT.dat' w lp ls 13 notitle, \ - 'pes_ooCIo1.dat' w lp ls 14 notitle, \ - 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo2.dat' w lp ls 14 notitle, \ - 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo3.dat' w lp ls 14 notitle, \ - 'pes_fci.dat' w lp ls 2 notitle, \ - [xmin:xmax] f0(x) w l ls 9 notitle, \ - [xmin:xmax] f1(x) w l ls 9 notitle, \ - [xmin:xmax] f2(x) w l ls 9 notitle, \ - [xmin:xmax] f3(x) w l ls 9 notitle, \ - [xmin:xmax] f4(x) w l ls 9 notitle, \ - [xmin:xmax] f5(x) w l ls 9 notitle, \ - [xmin:xmax] f6(x) w l ls 9 notitle, \ - [xmin:xmax] f7(x) w l ls 9 notitle, \ - [xmin:xmax] f8(x) w l ls 9 notitle, \ - [xmin:xmax] f9(x) w l ls 9 notitle, \ - [xmin:xmax] f10(x) w l ls 9 notitle, \ - [xmin:xmax] f11(x) w l ls 9 notitle, \ - [xmin:xmax] f12(x) w l ls 9 notitle, \ - [xmin:xmax] f13(x) w l ls 9 notitle, \ - [xmin:xmax] f14(x) w l ls 9 notitle, \ - [xmin:xmax] f15(x) w l ls 9 notitle, \ - [xmin:xmax] f16(x) w l ls 9 notitle, \ - [xmin:xmax] f17(x) w l ls 9 notitle, \ - [xmin:xmax] f18(x) w l ls 9 notitle +plot 'pes_rhf.dat' w lp ls 1 notitle, \ + 'pes_CISD.dat' w lp ls 3 notitle, \ + 'pes_CISDT.dat' w lp ls 3 notitle, \ + 'pes_CISDTQ.dat' w lp ls 3 notitle, \ + 'pes_s0.dat' w lp ls 8 notitle, \ + 'pes_s2.dat' w lp ls 8 notitle, \ + 'pes_s4.dat' w lp ls 8 notitle, \ + 'pes_CIo1.dat' w lp ls 4 notitle, \ + 'pes_CIo1.5.dat' w lp ls 5 notitle, \ + 'pes_CIo2.dat' w lp ls 4 notitle, \ + 'pes_CIo2.5.dat' w lp ls 5 notitle, \ + 'pes_CIo3.dat' w lp ls 4 notitle, \ + 'pes_CIo3.5.dat' w lp ls 5 notitle, \ + 'pes_CIo4.dat' w lp ls 4 notitle, \ + 'pes_ooCISD.dat' w lp ls 13 notitle, \ + 'pes_ooCISDT.dat' w lp ls 13 notitle, \ + 'pes_ooCIs0.dat' w lp ls 18 notitle, \ + 'pes_ooCIs2.dat' w lp ls 18 notitle, \ + 'pes_ooCIo1.dat' w lp ls 14 notitle, \ + 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo2.dat' w lp ls 14 notitle, \ + 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo3.dat' w lp ls 14 notitle, \ + 'pes_fci.dat' w lp ls 2 notitle, \ + [xmin:xmax] f0(x) w l ls 9 notitle, \ + [xmin:xmax] f1(x) w l ls 9 notitle, \ + [xmin:xmax] f2(x) w l ls 9 notitle, \ + [xmin:xmax] f3(x) w l ls 9 notitle, \ + [xmin:xmax] f4(x) w l ls 9 notitle, \ + [xmin:xmax] f5(x) w l ls 9 notitle, \ + [xmin:xmax] f6(x) w l ls 9 notitle, \ + [xmin:xmax] f7(x) w l ls 9 notitle, \ + [xmin:xmax] f8(x) w l ls 9 notitle, \ + [xmin:xmax] f9(x) w l ls 9 notitle, \ + [xmin:xmax] f10(x) w l ls 9 notitle, \ + [xmin:xmax] f11(x) w l ls 9 notitle, \ + [xmin:xmax] f12(x) w l ls 9 notitle, \ + [xmin:xmax] f13(x) w l ls 9 notitle, \ + [xmin:xmax] f14(x) w l ls 9 notitle, \ + [xmin:xmax] f15(x) w l ls 9 notitle, \ + [xmin:xmax] f16(x) w l ls 9 notitle, \ + [xmin:xmax] f17(x) w l ls 9 notitle, \ + [xmin:xmax] f18(x) w l ls 9 notitle, \ + [xmin:xmax] f19(x) w l ls 9 notitle, \ + [xmin:xmax] f20(x) w l ls 9 notitle, \ + [xmin:xmax] f21(x) w l ls 9 notitle, \ + [xmin:xmax] f22(x) w l ls 9 notitle, \ + [xmin:xmax] f23(x) w l ls 9 notitle ################################################################################### ################################################################################### diff --git a/HF_cc-pvdz/fit_eq.sh b/HF_cc-pvdz/fit_eq.sh index 5dad2b7..95f0f67 100755 --- a/HF_cc-pvdz/fit_eq.sh +++ b/HF_cc-pvdz/fit_eq.sh @@ -1,5 +1,7 @@ #!/bin/bash +####################################################################### + if [ -f "fit.log" ]; then rm "fit.log" fi @@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/a2 /hfCISD /g' | sed 's/a3 /hfCISDT /g' | sed 's/a4 /hfCISDTQ /g' | - sed 's/a5 /hfCIo1 /g' | - sed 's/a6 /hfCIo1.5 /g' | - sed 's/a7 /hfCIo2 /g' | - sed 's/a8 /hfCIo2.5 /g' | - sed 's/a9 /hfCIo3 /g' | - sed 's/a10/hfCIo3.5 /g' | - sed 's/a11/hfCIo4 /g' | - sed 's/a12/ooCISD /g' | - sed 's/a13/ooCISDT /g' | - sed 's/a14/ooCIo1 /g' | - sed 's/a15/ooCIo1.5 /g' | - sed 's/a16/ooCIo2 /g' | - sed 's/a17/ooCIo2.5 /g' | - sed 's/a18/ooCIo3 /g' > a.dat + sed 's/a5 /hfCIs0 /g' | + sed 's/a6 /hfCIs2 /g' | + sed 's/a7 /hfCIs4 /g' | + sed 's/a8 /hfCIo1 /g' | + sed 's/a9 /hfCIo1.5 /g' | + sed 's/a10/hfCIo2 /g' | + sed 's/a11/hfCIo2.5 /g' | + sed 's/a12/hfCIo3 /g' | + sed 's/a13/hfCIo3.5 /g' | + sed 's/a14/hfCIo4 /g' | + sed 's/a15/ooCISD /g' | + sed 's/a16/ooCISDT /g' | + sed 's/a17/ooCIs0 /g' | + sed 's/a18/ooCIs2 /g' | + sed 's/a19/ooCIo1 /g' | + sed 's/a20/ooCIo1.5 /g' | + sed 's/a21/ooCIo2 /g' | + sed 's/a22/ooCIo2.5 /g' | + sed 's/a23/ooCIo3 /g' > a.dat grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D0 /FCI /g' | @@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D2 /hfCISD /g' | sed 's/D3 /hfCISDT /g' | sed 's/D4 /hfCISDTQ /g' | - sed 's/D5 /hfCIo1 /g' | - sed 's/D6 /hfCIo1.5 /g' | - sed 's/D7 /hfCIo2 /g' | - sed 's/D8 /hfCIo2.5 /g' | - sed 's/D9 /hfCIo3 /g' | - sed 's/D10/hfCIo3.5 /g' | - sed 's/D11/hfCIo4 /g' | - sed 's/D12/ooCISD /g' | - sed 's/D13/ooCISDT /g' | - sed 's/D14/ooCIo1 /g' | - sed 's/D15/ooCIo1.5 /g' | - sed 's/D16/ooCIo2 /g' | - sed 's/D17/ooCIo2.5 /g' | - sed 's/D18/ooCIo3 /g' > D.dat + sed 's/D5 /hfCIs0 /g' | + sed 's/D6 /hfCIs2 /g' | + sed 's/D7 /hfCIs4 /g' | + sed 's/D8 /hfCIo1 /g' | + sed 's/D9 /hfCIo1.5 /g' | + sed 's/D10/hfCIo2 /g' | + sed 's/D11/hfCIo2.5 /g' | + sed 's/D12/hfCIo3 /g' | + sed 's/D13/hfCIo3.5 /g' | + sed 's/D14/hfCIo4 /g' | + sed 's/D15/ooCISD /g' | + sed 's/D16/ooCISDT /g' | + sed 's/D17/ooCIs0 /g' | + sed 's/D18/ooCIs2 /g' | + sed 's/D19/ooCIo1 /g' | + sed 's/D20/ooCIo1.5 /g' | + sed 's/D21/ooCIo2 /g' | + sed 's/D22/ooCIo2.5 /g' | + sed 's/D23/ooCIo3 /g' > D.dat paste a.dat D.dat > aD.dat grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat -grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat -grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat -grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat +grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat +grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat +grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat +grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat +grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat +grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat +grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat +grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat +grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat +grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat +grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat +grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat +grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat +grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat +grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat +grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat +grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat +grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat +grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat +grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat +grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat +grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat +grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat +grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat -grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat -grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat +grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat +grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat +grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat +grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat +grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat +grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat +grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat +grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat +grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat +grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat +grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat +grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat +grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat +grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat +grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat +grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat +grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat +grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat +grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat +grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat +grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat +grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat +grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat +grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat -grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat -grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat -grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat -grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat -grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat -grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat -grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat +if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat -grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat -grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat -grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat -grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat -grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat +paste det.dat a.dat D.dat > det_aD.dat + +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1.0E9 /g' >> det_aD_FCI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat +grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat +grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat +grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat +grep 'ooCISDT' det_aD.dat | sed 's/ooCISDT/3 /g' >> det_aD_ooCI.dat + +grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat +grep 'hfCIs2 ' det_aD.dat | sed 's/hfCIs2/2 /g' >> det_aD_CIs.dat +grep 'hfCIs4 ' det_aD.dat | sed 's/hfCIs4/4 /g' >> det_aD_CIs.dat + +grep 'ooCIs0 ' det_aD.dat | sed 's/ooCIs0/0 /g' > det_aD_ooCIs.dat +grep 'ooCIs2 ' det_aD.dat | sed 's/ooCIs2/2 /g' >> det_aD_ooCIs.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CIo.dat +grep 'hfCIo1 ' det_aD.dat | sed 's/hfCIo1/1 /g' >> det_aD_CIo.dat +grep 'hfCIo1.5' det_aD.dat | sed 's/hfCIo1.5/1.5 /g' >> det_aD_CIo.dat +grep 'hfCIo2 ' det_aD.dat | sed 's/hfCIo2/2 /g' >> det_aD_CIo.dat +grep 'hfCIo2.5' det_aD.dat | sed 's/hfCIo2.5/2.5 /g' >> det_aD_CIo.dat +grep 'hfCIo3 ' det_aD.dat | sed 's/hfCIo3/3 /g' >> det_aD_CIo.dat +grep 'hfCIo3.5' det_aD.dat | sed 's/hfCIo3.5/3.5 /g' >> det_aD_CIo.dat +grep 'hfCIo4 ' det_aD.dat | sed 's/hfCIo4/4 /g' >> det_aD_CIo.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCIo.dat +grep 'ooCIo1 ' det_aD.dat | sed 's/ooCIo1/1 /g' >> det_aD_ooCIo.dat +grep 'ooCIo1.5' det_aD.dat | sed 's/ooCIo1.5/1.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2 ' det_aD.dat | sed 's/ooCIo2/2 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2.5' det_aD.dat | sed 's/ooCIo2.5/2.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo3 ' det_aD.dat | sed 's/ooCIo3/3 /g' >> det_aD_ooCIo.dat ####################################################################### ####################################################################### +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat + grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | sed 's/xe2 /hfCISD /g' | sed 's/xe3 /hfCISDT /g' | sed 's/xe4 /hfCISDTQ /g' | - sed 's/xe5 /hfCIo1 /g' | - sed 's/xe6 /hfCIo1.5 /g' | - sed 's/xe7 /hfCIo2 /g' | - sed 's/xe8 /hfCIo2.5 /g' | - sed 's/xe9 /hfCIo3 /g' | - sed 's/xe10/hfCIo3.5 /g' | - sed 's/xe11/hfCIo4 /g' | - sed 's/xe12/ooCISD /g' | - sed 's/xe13/ooCISDT /g' | - sed 's/xe14/ooCIo1 /g' | - sed 's/xe15/ooCIo1.5 /g' | - sed 's/xe16/ooCIo2 /g' | - sed 's/xe17/ooCIo2.5 /g' | - sed 's/xe18/ooCIo3 /g' > xe.dat + sed 's/xe5 /hfCIs0 /g' | + sed 's/xe6 /hfCIs2 /g' | + sed 's/xe7 /hfCIs4 /g' | + sed 's/xe8 /hfCIo1 /g' | + sed 's/xe9 /hfCIo1.5 /g' | + sed 's/xe10/hfCIo2 /g' | + sed 's/xe11/hfCIo2.5 /g' | + sed 's/xe12/hfCIo3 /g' | + sed 's/xe13/hfCIo3.5 /g' | + sed 's/xe14/hfCIo4 /g' | + sed 's/xe15/ooCISD /g' | + sed 's/xe16/ooCISDT /g' | + sed 's/xe17/ooCIs0 /g' | + sed 's/xe18/ooCIs2 /g' | + sed 's/xe19/ooCIo1 /g' | + sed 's/xe20/ooCIo1.5 /g' | + sed 's/xe21/ooCIo2 /g' | + sed 's/xe22/ooCIo2.5 /g' | + sed 's/xe23/ooCIo3 /g' > xe.dat +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat -grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat -grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat +paste det.dat xe.dat D.dat > det_xe.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat -grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat -grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat -grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1E9 /g' >> det_xe_FCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat -grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat -grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat +grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat +grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat -grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat -grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat -grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat -grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat -grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat -grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat -grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat +grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat +grep 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat -grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat -grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat -grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat -grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat -grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat +grep 'hfCIs2 ' det_xe.dat | sed 's/hfCIs2/2 /g' >> det_xe_CIs.dat +grep 'hfCIs4 ' det_xe.dat | sed 's/hfCIs4/4 /g' >> det_xe_CIs.dat + +grep 'ooCIs0 ' det_xe.dat | sed 's/ooCIs0/0 /g' > det_xe_ooCIs.dat +grep 'ooCIs2 ' det_xe.dat | sed 's/ooCIs2/2 /g' >> det_xe_ooCIs.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CIo.dat +grep 'hfCIo1 ' det_xe.dat | sed 's/hfCIo1/1 /g' >> det_xe_CIo.dat +grep 'hfCIo1.5' det_xe.dat | sed 's/hfCIo1.5/1.5 /g' >> det_xe_CIo.dat +grep 'hfCIo2 ' det_xe.dat | sed 's/hfCIo2/2 /g' >> det_xe_CIo.dat +grep 'hfCIo2.5' det_xe.dat | sed 's/hfCIo2.5/2.5 /g' >> det_xe_CIo.dat +grep 'hfCIo3 ' det_xe.dat | sed 's/hfCIo3/3 /g' >> det_xe_CIo.dat +grep 'hfCIo3.5' det_xe.dat | sed 's/hfCIo3.5/3.5 /g' >> det_xe_CIo.dat +grep 'hfCIo4 ' det_xe.dat | sed 's/hfCIo4/4 /g' >> det_xe_CIo.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCIo.dat +grep 'ooCIo1 ' det_xe.dat | sed 's/ooCIo1/1 /g' >> det_xe_ooCIo.dat +grep 'ooCIo1.5' det_xe.dat | sed 's/ooCIo1.5/1.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2 ' det_xe.dat | sed 's/ooCIo2/2 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2.5' det_xe.dat | sed 's/ooCIo2.5/2.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo3 ' det_xe.dat | sed 's/ooCIo3/3 /g' >> det_xe_ooCIo.dat ####################################################################### diff --git a/HF_cc-pvdz/freq.gnu b/HF_cc-pvdz/freq.gnu index c9461f0..44897b2 100644 --- a/HF_cc-pvdz/freq.gnu +++ b/HF_cc-pvdz/freq.gnu @@ -12,16 +12,23 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] - +#set xrange[-0.1:4.1] +#set xtics 1 # VIEW 1: -set yrange[4100:4700] +set yrange[4000:4700] set ytics 100 +mass1=1.0078250321 +mass2=18.9984032 #set format y "%.2f" -################################################################################### -################################################################################### -set xtics 1 +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 + +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -35,15 +42,17 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Vibrational frequency (cm^{-1})" #set ylabel "Force constant (Hartree/a_{0}^2)" @@ -53,8 +62,6 @@ amu = 1.6605402e-27 # kg c = 299792458.0 # m/s mole = 6.02214076e23 -mass1=1.0078250321 -mass2=18.9984032 mu=mass1*mass2/(mass1+mass2)*amu #fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 @@ -64,17 +71,19 @@ fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 ################################################################################### # SYSTEM DEPENDENT PART: -plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ - 'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \ - 'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle +plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + 'det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + 'det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + 'det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle unset ylabel unset label set format y "" -plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ - 'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \ - 'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle +plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + 'det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 13 notitle, \ + 'det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 18 notitle, \ + 'det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/HF_cc-pvdz/plot_close.gnu b/HF_cc-pvdz/plot_close.gnu deleted file mode 100644 index 32dd9af..0000000 --- a/HF_cc-pvdz/plot_close.gnu +++ /dev/null @@ -1,51 +0,0 @@ -#!/bin/gnuplot - -#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' -#set output 'plot_pes.png' -set terminal postscript eps size 5.3,5.3 enhanced color \ - font 'Helvetica,24' linewidth 2 -set output 'plot_close.eps' - -set format y "10^{%T}" - -################################################################################### -################################################################################### -# SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] -set yrange[1e-4:1] - -################################################################################### -################################################################################### - -set xtics 1 -set mxtics 2 -set logscale y - -set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 - -if (!exists("MP_LEFT")) MP_LEFT = 0.13 -if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 -if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 -if (!exists("MP_TOP")) MP_TOP = 0.97 -if (!exists("MP_xGAP")) MP_xGAP = 0.08 -if (!exists("MP_yGAP")) MP_yGAP = 0.08 - -set multiplot layout 1,2 rowsfirst \ - margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP - -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 - -set xlabel 'Computational scaling' -set ylabel 'Nonparallelity error (Hartree)' - -plot 'stat_CI.dat' u 1:($3) w lp ls 3 notitle, \ - 'stat_CIo.dat' u 1:($3) w lp ls 4 notitle - -unset ylabel -unset label - -plot 'stat_ooCI.dat' u 1:($3) w lp ls 13 notitle, \ - 'stat_ooCIo.dat' u 1:($3) w lp ls 14 notitle diff --git a/HF_cc-pvdz/plot_close.sh b/HF_cc-pvdz/plot_close.sh deleted file mode 100755 index cb95335..0000000 --- a/HF_cc-pvdz/plot_close.sh +++ /dev/null @@ -1,10 +0,0 @@ -#!/bin/bash - -./compute_NPE.pl 1 6.0 -./compute_NPE.pl 2 6.0 -./compute_NPE.pl 3 6.0 -./compute_NPE.pl 4 6.0 - -gnuplot plot_close.gnu -epspdf plot_close.eps -okular plot_close.pdf diff --git a/HF_cc-pvdz/plot_closeness.gnu b/HF_cc-pvdz/plot_closeness.gnu new file mode 100644 index 0000000..15cb0f2 --- /dev/null +++ b/HF_cc-pvdz/plot_closeness.gnu @@ -0,0 +1,64 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_closeness.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-4:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.7] +set ytics 0.10 + +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 + +################################################################################### +################################################################################### + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +set xlabel 'Number of determinants' +set ylabel 'Closeness error (Hartree)' + +plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/HF_cc-pvdz/plot_closeness.sh b/HF_cc-pvdz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/HF_cc-pvdz/plot_closeness.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_closeness.gnu +epspdf plot_closeness.eps +okular plot_closeness.pdf diff --git a/HF_cc-pvdz/plot_error.gnu b/HF_cc-pvdz/plot_error.gnu index 32e39d4..e925621 100644 --- a/HF_cc-pvdz/plot_error.gnu +++ b/HF_cc-pvdz/plot_error.gnu @@ -77,6 +77,7 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_ooCIs2.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu index 8422f53..f1adfb2 100644 --- a/HF_cc-pvdz/plot_pes.gnu +++ b/HF_cc-pvdz/plot_pes.gnu @@ -131,6 +131,7 @@ plot 'pes_rhf.dat' w l ls 1 notitle, \ 'pes_ooCISD.dat' w l ls 3 notitle, \ 'pes_ooCISDT.dat' w l ls 3 notitle, \ 'pes_ooCIs0.dat' w l ls 8 notitle, \ + 'pes_ooCIs2.dat' w l ls 8 notitle, \ 'pes_ooCIo1.dat' w l ls 4 notitle, \ 'pes_ooCIo1.5.dat' w l ls 5 notitle, \ 'pes_ooCIo2.dat' w l ls 4 notitle, \ diff --git a/HF_cc-pvdz/plot_stat.gnu b/HF_cc-pvdz/plot_stat.gnu index ec7814f..70336fb 100644 --- a/HF_cc-pvdz/plot_stat.gnu +++ b/HF_cc-pvdz/plot_stat.gnu @@ -6,20 +6,24 @@ set terminal postscript eps size 5.3,5.3 enhanced color \ font 'Helvetica,24' linewidth 2 set output 'plot_stat.eps' -set format y "10^{%T}" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] -set yrange[1e-4:1] +#set yrange[1e-4:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.3] +set ytics 0.10 -################################################################################### -################################################################################### - -set xtics 1 +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 set mxtics 1 -set logscale y + +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -33,19 +37,30 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' + +#set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel 'Nonparallelity error (Hartree)' -plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ - 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle +plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($4) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle unset ylabel unset label +set format y "" -plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ - 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle +plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/HF_cc-pvdz/plot_stat.sh b/HF_cc-pvdz/plot_stat.sh index 7df7142..a8514cc 100755 --- a/HF_cc-pvdz/plot_stat.sh +++ b/HF_cc-pvdz/plot_stat.sh @@ -1,10 +1,5 @@ #!/bin/bash -./compute_NPE.pl 1 6.0 -./compute_NPE.pl 2 6.0 -./compute_NPE.pl 3 6.0 -./compute_NPE.pl 4 6.0 - gnuplot plot_stat.gnu epspdf plot_stat.eps okular plot_stat.pdf diff --git a/HF_cc-pvdz/run_stat.sh b/HF_cc-pvdz/run_stat.sh new file mode 100755 index 0000000..d317c1b --- /dev/null +++ b/HF_cc-pvdz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=18 +nelectrons=8 +xcut=6.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/HF_cc-pvdz/xe.gnu b/HF_cc-pvdz/xe.gnu index 977d909..25b8806 100644 --- a/HF_cc-pvdz/xe.gnu +++ b/HF_cc-pvdz/xe.gnu @@ -12,16 +12,18 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 # VIEW 1: set yrange[0.89:0.93] set format y "%.2f" -################################################################################### -################################################################################### - -set xtics 1 set ytics 0.01 +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -35,32 +37,38 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Equilibrium distance ({\305})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_CI.dat' w lp ls 3 notitle, \ - 'xe_CIo.dat' w lp ls 4 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + 'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + 'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \ +# 'xe_ooCI.dat' w lp ls 13 notitle, \ +# 'xe_ooCIo.dat' w lp ls 14 notitle unset ylabel unset label set format y "" -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_ooCI.dat' w lp ls 13 notitle, \ - 'xe_ooCIo.dat' w lp ls 14 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \ + 'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \ + 'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/N2_cc-pvdz/fit_eq.sh b/N2_cc-pvdz/fit_eq.sh index 09f69af..95f0f67 100755 --- a/N2_cc-pvdz/fit_eq.sh +++ b/N2_cc-pvdz/fit_eq.sh @@ -69,6 +69,7 @@ grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat @@ -82,6 +83,7 @@ grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat @@ -95,6 +97,7 @@ grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat @@ -108,6 +111,7 @@ grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat @@ -120,6 +124,7 @@ grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi @@ -133,6 +138,7 @@ if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det. if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi @@ -145,18 +151,18 @@ if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det. paste det.dat a.dat D.dat > det_aD.dat -grep 'FCI' det_aD.dat | sed 's/FCI/0 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat grep 'FCI' det_aD.dat | sed 's/FCI/1.0E9 /g' >> det_aD_FCI.dat grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat -grep 'RHF' det_aD.dat | sed 's/RHF/1 /g' >> det_aD_CI.dat -grep 'hfCISD ' det_aD.dat | sed 's/hfCISD/2 /g' >> det_aD_CI.dat -grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT/3 /g' >> det_aD_CI.dat +grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat -grep 'RHF' det_aD.dat | sed 's/RHF/1 /g' >> det_aD_ooCI.dat -grep 'ooCISD ' det_aD.dat | sed 's/ooCISD/2 /g' >> det_aD_ooCI.dat +grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat grep 'ooCISDT' det_aD.dat | sed 's/ooCISDT/3 /g' >> det_aD_ooCI.dat grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat @@ -213,20 +219,48 @@ grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe22/ooCIo2.5 /g' | sed 's/xe23/ooCIo3 /g' > xe.dat +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat + paste det.dat xe.dat D.dat > det_xe.dat -grep 'FCI' det_xe.dat | sed 's/FCI/0 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat grep 'FCI' det_xe.dat | sed 's/FCI/1E9 /g' >> det_xe_FCI.dat grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat -grep 'RHF' det_xe.dat | sed 's/RHF/1 /g' >> det_xe_CI.dat -grep 'hfCISD ' det_xe.dat | sed 's/hfCISD/2 /g' >> det_xe_CI.dat -grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT/3 /g' >> det_xe_CI.dat +grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat -grep 'RHF' det_xe.dat | sed 's/RHF/1 /g' >> det_xe_ooCI.dat -grep 'ooCISD ' det_xe.dat | sed 's/ooCISD/2 /g' >> det_xe_ooCI.dat +grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat grep 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.dat grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat diff --git a/N2_cc-pvdz/freq.gnu b/N2_cc-pvdz/freq.gnu index 79bab1d..8f31ed5 100644 --- a/N2_cc-pvdz/freq.gnu +++ b/N2_cc-pvdz/freq.gnu @@ -50,7 +50,7 @@ set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Vibrational frequency (cm^{-1})" #set ylabel "Force constant (Hartree/a_{0}^2)" diff --git a/N2_cc-pvdz/pes_ooCIs2.dat b/N2_cc-pvdz/pes_ooCIs2.dat index d6c188e..392d115 100644 --- a/N2_cc-pvdz/pes_ooCIs2.dat +++ b/N2_cc-pvdz/pes_ooCIs2.dat @@ -1,15 +1,17 @@ -0.7 -107.75293455 +0.7 -107.75310323 0.75 -108.22652505 0.8 -108.56215206 0.85 -108.74598631 -0.9 -108.95404331 +0.9 -108.95472042 0.95 -109.05561068 1.0 -109.11689475 1.05 -109.14908622 -1.1 -109.15934090 -1.15 -109.15302204 +1.1 -109.15937736 +1.15 -109.15302205 1.2 -109.14008454 1.3 -109.02341803 1.4 -108.96792865 -1.5 -108.91488200 +1.5 -108.91488686 1.6 -108.87965670 +1.7 -108.88504368 +1.8 -108.79981923 diff --git a/N2_cc-pvdz/plot_closeness.gnu b/N2_cc-pvdz/plot_closeness.gnu new file mode 100644 index 0000000..e98364a --- /dev/null +++ b/N2_cc-pvdz/plot_closeness.gnu @@ -0,0 +1,64 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_closeness.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:1.4] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +set xlabel 'Number of determinants' +set ylabel 'Closeness error (Hartree)' + +plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/N2_cc-pvdz/plot_closeness.sh b/N2_cc-pvdz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/N2_cc-pvdz/plot_closeness.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_closeness.gnu +epspdf plot_closeness.eps +okular plot_closeness.pdf diff --git a/N2_cc-pvdz/plot_stat.gnu b/N2_cc-pvdz/plot_stat.gnu index 90d323c..d35cc8c 100644 --- a/N2_cc-pvdz/plot_stat.gnu +++ b/N2_cc-pvdz/plot_stat.gnu @@ -10,12 +10,10 @@ set output 'plot_stat.eps' ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -#set xrange[-0.1:4.1] -set yrange[1e-2:1] -#set yrange[1e-2:2] -#set yrange[1e-1:1] -set logscale y +#set yrange[1e-2:1] +#set logscale y #set format y "10^{%T}" +set yrange[0:1] set xrange[1:1e9] set logscale x @@ -62,7 +60,7 @@ unset label set format y "" plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle -# 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ #plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ # 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/N2_cc-pvdz/plot_stat.sh b/N2_cc-pvdz/plot_stat.sh index d7fdd33..a8514cc 100755 --- a/N2_cc-pvdz/plot_stat.sh +++ b/N2_cc-pvdz/plot_stat.sh @@ -1,21 +1,5 @@ #!/bin/bash -norbitals=26 -nelectrons=10 -xcut=4.0 - -if [ -f "input" ]; then - rm "input" -fi -echo "$nelectrons $norbitals" > input -../determinants/determinants.x < input -rm "input" - -for i in {1..6} -do -./compute_NPE.pl $i $xcut -done - gnuplot plot_stat.gnu epspdf plot_stat.eps okular plot_stat.pdf diff --git a/N2_cc-pvdz/run_stat.sh b/N2_cc-pvdz/run_stat.sh new file mode 100755 index 0000000..f7abd60 --- /dev/null +++ b/N2_cc-pvdz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=26 +nelectrons=10 +xcut=4.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/N2_cc-pvdz/xe.gnu b/N2_cc-pvdz/xe.gnu index 882fbf4..a980486 100644 --- a/N2_cc-pvdz/xe.gnu +++ b/N2_cc-pvdz/xe.gnu @@ -12,9 +12,6 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] -set xtics 1 - set xrange[1:1e9] set logscale x set format x "10^{%T}" @@ -24,10 +21,9 @@ set mxtics 1 # VIEW 1: set yrange[1.07:1.13] set format y "%.2f" -################################################################################### -################################################################################### - set ytics 0.01 +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -51,7 +47,7 @@ set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Equilibrium distance ({\305})" ################################################################################### diff --git a/ethylene_cc-pvdz/compute_NPE.pl b/ethylene_cc-pvdz/compute_NPE.pl index 9a74955..388f3a5 100755 --- a/ethylene_cc-pvdz/compute_NPE.pl +++ b/ethylene_cc-pvdz/compute_NPE.pl @@ -7,28 +7,44 @@ use List::Util qw(min max); my $case = $ARGV[0]; my $xcut = $ARGV[1]; -my(@files,@index,$outfile); +my(@files,@index,$detfile,$outfile); if($case==1){ @files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_CIo.dat"; } elsif($case==2){ @files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat); @index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; $outfile = "stat_ooCIo.dat"; } elsif($case==3){ @files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat); @index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_CI.dat"; } elsif($case==4){ -@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat); -@index = qw( 0 1 2 3); +@files = qw( pes_rhf.dat pes_rhf.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat); +@index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; $outfile = "stat_ooCI.dat"; } +elsif($case==5){ +@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_CIs.dat"; +} +elsif($case==6){ +@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_ooCIs.dat"; +} else{ print "case variable not recognized \n"; die; @@ -53,6 +69,17 @@ open(Fi, '<', $fci_file) or die $!; } close(Fi); +my(@index2,@det); +my $k=0; +open(Fi, '<', $detfile) or die $!; + while(){ + my @line = split( /\s+/, $_ ); + $index2[$k] = $line[0]; + $det[$k] = $line[1]; + $k++; + } +close(Fi); + if(-e $outfile){unlink $outfile}; open(Fo, '>>', $outfile) or die $!; @@ -88,7 +115,7 @@ close(Fi); if($x==$xcut){ my $npe = $maxy - $miny; my $closeness = $maxy + $miny; - print Fo "$index[$j] $npe $closeness $maxy $miny \n"; + print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n"; } # } diff --git a/ethylene_cc-pvdz/fit_eq.gnu b/ethylene_cc-pvdz/fit_eq.gnu index 5333a02..a6abb08 100644 --- a/ethylene_cc-pvdz/fit_eq.gnu +++ b/ethylene_cc-pvdz/fit_eq.gnu @@ -23,15 +23,17 @@ set yrange[-78.40:-77.7] set format y "%.1f" -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" -set style line 9 dt 1 lw 2 linecolor rgb "violet" -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 -set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 9 dt 1 lw 2 linecolor rgb "violet" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' @@ -57,6 +59,11 @@ D15=0.0;a15=1.0;xe15=1.0;C15=0.0 D16=0.0;a16=1.0;xe16=1.0;C16=0.0 D17=0.0;a17=1.0;xe17=1.0;C17=0.0 D18=0.0;a18=1.0;xe18=1.0;C18=0.0 +D19=0.0;a19=1.0;xe19=1.0;C19=0.0 +D20=0.0;a20=1.0;xe20=1.0;C20=0.0 +D21=0.0;a21=1.0;xe21=1.0;C21=0.0 +D22=0.0;a22=1.0;xe22=1.0;C22=0.0 +D23=0.0;a23=1.0;xe23=1.0;C23=0.0 # function for fitting @@ -111,7 +118,7 @@ fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 } f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 -filename='pes_CIo1.dat' +filename='pes_s0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y @@ -121,7 +128,7 @@ fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 } f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 -filename='pes_CIo1.5.dat' +filename='pes_s2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y @@ -131,7 +138,7 @@ fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 } f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 -filename='pes_CIo2.dat' +filename='pes_s4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y @@ -141,7 +148,7 @@ fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 } f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 -filename='pes_CIo2.5.dat' +filename='pes_CIo1.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y @@ -151,7 +158,7 @@ fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 } f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 -filename='pes_CIo3.dat' +filename='pes_CIo1.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y @@ -161,7 +168,7 @@ fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 } f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 -filename='pes_CIo3.5.dat' +filename='pes_CIo2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y @@ -171,7 +178,7 @@ fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 } f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 -filename='pes_CIo4.dat' +filename='pes_CIo2.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y @@ -181,7 +188,7 @@ fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 } f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 -filename='pes_ooCISD.dat' +filename='pes_CIo3.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y @@ -191,7 +198,7 @@ fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 } f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 -filename='pes_ooCISDT.dat' +filename='pes_CIo3.5.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y @@ -201,7 +208,7 @@ fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 } f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 -filename='pes_ooCIo1.dat' +filename='pes_CIo4.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y @@ -211,7 +218,7 @@ fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 } f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 -filename='pes_ooCIo1.5.dat' +filename='pes_ooCISD.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y @@ -221,7 +228,7 @@ fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 } f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 -filename='pes_ooCIo2.dat' +filename='pes_ooCISDT.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y @@ -231,7 +238,7 @@ fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 } f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 -filename='pes_ooCIo2.5.dat' +filename='pes_ooCIs0.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y @@ -241,7 +248,7 @@ fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 } f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 -filename='pes_ooCIo3.dat' +filename='pes_ooCIs2.dat' if ( file_exists(filename) ){ stats filename using 1:2 nooutput a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y @@ -250,48 +257,108 @@ D18=last_y-C18 fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 } +f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 +filename='pes_ooCIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D19=last_y-C19 +fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +} + +f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 +filename='pes_ooCIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D20=last_y-C20 +fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +} + +f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 +filename='pes_ooCIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D21=last_y-C21 +fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +} + +f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 +filename='pes_ooCIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D22=last_y-C22 +fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +} + +f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 +filename='pes_ooCIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D23=last_y-C23 +fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +} + ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'pes_rhf.dat' w lp ls 1 notitle, \ - 'pes_CISD.dat' w lp ls 3 notitle, \ - 'pes_CISDT.dat' w lp ls 3 notitle, \ - 'pes_CISDTQ.dat' w lp ls 3 notitle, \ - 'pes_CIo1.dat' w lp ls 4 notitle, \ - 'pes_CIo1.5.dat' w lp ls 5 notitle, \ - 'pes_CIo2.dat' w lp ls 4 notitle, \ - 'pes_CIo2.5.dat' w lp ls 5 notitle, \ - 'pes_CIo3.dat' w lp ls 4 notitle, \ - 'pes_CIo3.5.dat' w lp ls 5 notitle, \ - 'pes_CIo4.dat' w lp ls 4 notitle, \ - 'pes_ooCISD.dat' w lp ls 13 notitle, \ - 'pes_ooCISDT.dat' w lp ls 13 notitle, \ - 'pes_ooCIo1.dat' w lp ls 14 notitle, \ - 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo2.dat' w lp ls 14 notitle, \ - 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ - 'pes_ooCIo3.dat' w lp ls 14 notitle, \ - 'pes_fci.dat' w lp ls 2 notitle, \ - [xmin:xmax] f0(x) w l ls 9 notitle, \ - [xmin:xmax] f1(x) w l ls 9 notitle, \ - [xmin:xmax] f2(x) w l ls 9 notitle, \ - [xmin:xmax] f3(x) w l ls 9 notitle, \ - [xmin:xmax] f4(x) w l ls 9 notitle, \ - [xmin:xmax] f5(x) w l ls 9 notitle, \ - [xmin:xmax] f6(x) w l ls 9 notitle, \ - [xmin:xmax] f7(x) w l ls 9 notitle, \ - [xmin:xmax] f8(x) w l ls 9 notitle, \ - [xmin:xmax] f9(x) w l ls 9 notitle, \ - [xmin:xmax] f10(x) w l ls 9 notitle, \ - [xmin:xmax] f11(x) w l ls 9 notitle, \ - [xmin:xmax] f12(x) w l ls 9 notitle, \ - [xmin:xmax] f13(x) w l ls 9 notitle, \ - [xmin:xmax] f14(x) w l ls 9 notitle, \ - [xmin:xmax] f15(x) w l ls 9 notitle, \ - [xmin:xmax] f16(x) w l ls 9 notitle, \ - [xmin:xmax] f17(x) w l ls 9 notitle, \ - [xmin:xmax] f18(x) w l ls 9 notitle +plot 'pes_rhf.dat' w lp ls 1 notitle, \ + 'pes_CISD.dat' w lp ls 3 notitle, \ + 'pes_CISDT.dat' w lp ls 3 notitle, \ + 'pes_CISDTQ.dat' w lp ls 3 notitle, \ + 'pes_s0.dat' w lp ls 8 notitle, \ + 'pes_s2.dat' w lp ls 8 notitle, \ + 'pes_s4.dat' w lp ls 8 notitle, \ + 'pes_CIo1.dat' w lp ls 4 notitle, \ + 'pes_CIo1.5.dat' w lp ls 5 notitle, \ + 'pes_CIo2.dat' w lp ls 4 notitle, \ + 'pes_CIo2.5.dat' w lp ls 5 notitle, \ + 'pes_CIo3.dat' w lp ls 4 notitle, \ + 'pes_CIo3.5.dat' w lp ls 5 notitle, \ + 'pes_CIo4.dat' w lp ls 4 notitle, \ + 'pes_ooCISD.dat' w lp ls 13 notitle, \ + 'pes_ooCISDT.dat' w lp ls 13 notitle, \ + 'pes_ooCIs0.dat' w lp ls 18 notitle, \ + 'pes_ooCIs2.dat' w lp ls 18 notitle, \ + 'pes_ooCIo1.dat' w lp ls 14 notitle, \ + 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo2.dat' w lp ls 14 notitle, \ + 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo3.dat' w lp ls 14 notitle, \ + 'pes_fci.dat' w lp ls 2 notitle, \ + [xmin:xmax] f0(x) w l ls 9 notitle, \ + [xmin:xmax] f1(x) w l ls 9 notitle, \ + [xmin:xmax] f2(x) w l ls 9 notitle, \ + [xmin:xmax] f3(x) w l ls 9 notitle, \ + [xmin:xmax] f4(x) w l ls 9 notitle, \ + [xmin:xmax] f5(x) w l ls 9 notitle, \ + [xmin:xmax] f6(x) w l ls 9 notitle, \ + [xmin:xmax] f7(x) w l ls 9 notitle, \ + [xmin:xmax] f8(x) w l ls 9 notitle, \ + [xmin:xmax] f9(x) w l ls 9 notitle, \ + [xmin:xmax] f10(x) w l ls 9 notitle, \ + [xmin:xmax] f11(x) w l ls 9 notitle, \ + [xmin:xmax] f12(x) w l ls 9 notitle, \ + [xmin:xmax] f13(x) w l ls 9 notitle, \ + [xmin:xmax] f14(x) w l ls 9 notitle, \ + [xmin:xmax] f15(x) w l ls 9 notitle, \ + [xmin:xmax] f16(x) w l ls 9 notitle, \ + [xmin:xmax] f17(x) w l ls 9 notitle, \ + [xmin:xmax] f18(x) w l ls 9 notitle, \ + [xmin:xmax] f19(x) w l ls 9 notitle, \ + [xmin:xmax] f20(x) w l ls 9 notitle, \ + [xmin:xmax] f21(x) w l ls 9 notitle, \ + [xmin:xmax] f22(x) w l ls 9 notitle, \ + [xmin:xmax] f23(x) w l ls 9 notitle ################################################################################### ################################################################################### diff --git a/ethylene_cc-pvdz/fit_eq.sh b/ethylene_cc-pvdz/fit_eq.sh index 5dad2b7..223e2ae 100755 --- a/ethylene_cc-pvdz/fit_eq.sh +++ b/ethylene_cc-pvdz/fit_eq.sh @@ -1,5 +1,7 @@ #!/bin/bash +####################################################################### + if [ -f "fit.log" ]; then rm "fit.log" fi @@ -13,20 +15,25 @@ grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/a2 /hfCISD /g' | sed 's/a3 /hfCISDT /g' | sed 's/a4 /hfCISDTQ /g' | - sed 's/a5 /hfCIo1 /g' | - sed 's/a6 /hfCIo1.5 /g' | - sed 's/a7 /hfCIo2 /g' | - sed 's/a8 /hfCIo2.5 /g' | - sed 's/a9 /hfCIo3 /g' | - sed 's/a10/hfCIo3.5 /g' | - sed 's/a11/hfCIo4 /g' | - sed 's/a12/ooCISD /g' | - sed 's/a13/ooCISDT /g' | - sed 's/a14/ooCIo1 /g' | - sed 's/a15/ooCIo1.5 /g' | - sed 's/a16/ooCIo2 /g' | - sed 's/a17/ooCIo2.5 /g' | - sed 's/a18/ooCIo3 /g' > a.dat + sed 's/a5 /hfCIs0 /g' | + sed 's/a6 /hfCIs2 /g' | + sed 's/a7 /hfCIs4 /g' | + sed 's/a8 /hfCIo1 /g' | + sed 's/a9 /hfCIo1.5 /g' | + sed 's/a10/hfCIo2 /g' | + sed 's/a11/hfCIo2.5 /g' | + sed 's/a12/hfCIo3 /g' | + sed 's/a13/hfCIo3.5 /g' | + sed 's/a14/hfCIo4 /g' | + sed 's/a15/ooCISD /g' | + sed 's/a16/ooCISDT /g' | + sed 's/a17/ooCIs0 /g' | + sed 's/a18/ooCIs2 /g' | + sed 's/a19/ooCIo1 /g' | + sed 's/a20/ooCIo1.5 /g' | + sed 's/a21/ooCIo2 /g' | + sed 's/a22/ooCIo2.5 /g' | + sed 's/a23/ooCIo3 /g' > a.dat grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D0 /FCI /g' | @@ -34,107 +41,250 @@ grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/D2 /hfCISD /g' | sed 's/D3 /hfCISDT /g' | sed 's/D4 /hfCISDTQ /g' | - sed 's/D5 /hfCIo1 /g' | - sed 's/D6 /hfCIo1.5 /g' | - sed 's/D7 /hfCIo2 /g' | - sed 's/D8 /hfCIo2.5 /g' | - sed 's/D9 /hfCIo3 /g' | - sed 's/D10/hfCIo3.5 /g' | - sed 's/D11/hfCIo4 /g' | - sed 's/D12/ooCISD /g' | - sed 's/D13/ooCISDT /g' | - sed 's/D14/ooCIo1 /g' | - sed 's/D15/ooCIo1.5 /g' | - sed 's/D16/ooCIo2 /g' | - sed 's/D17/ooCIo2.5 /g' | - sed 's/D18/ooCIo3 /g' > D.dat + sed 's/D5 /hfCIs0 /g' | + sed 's/D6 /hfCIs2 /g' | + sed 's/D7 /hfCIs4 /g' | + sed 's/D8 /hfCIo1 /g' | + sed 's/D9 /hfCIo1.5 /g' | + sed 's/D10/hfCIo2 /g' | + sed 's/D11/hfCIo2.5 /g' | + sed 's/D12/hfCIo3 /g' | + sed 's/D13/hfCIo3.5 /g' | + sed 's/D14/hfCIo4 /g' | + sed 's/D15/ooCISD /g' | + sed 's/D16/ooCISDT /g' | + sed 's/D17/ooCIs0 /g' | + sed 's/D18/ooCIs2 /g' | + sed 's/D19/ooCIo1 /g' | + sed 's/D20/ooCIo1.5 /g' | + sed 's/D21/ooCIo2 /g' | + sed 's/D22/ooCIo2.5 /g' | + sed 's/D23/ooCIo3 /g' > D.dat paste a.dat D.dat > aD.dat grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat -grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat -grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat -grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat +grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat +grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat +grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat +grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat +grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat +grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat +grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat +grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat +grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat +grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat +grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat +grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat +grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat +grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat +grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /ooCIS /g' >> a.dat +grep 'a15 ' a0.dat | sed 's/a15/ooCISD /g' >> a.dat +grep 'a16 ' a0.dat | sed 's/a16/ooCISDT /g' >> a.dat +grep 'a17 ' a0.dat | sed 's/a17/ooCIs0 /g' >> a.dat +grep 'a18 ' a0.dat | sed 's/a18/ooCIs2 /g' >> a.dat +grep 'a19 ' a0.dat | sed 's/a19/ooCIo1 /g' >> a.dat +grep 'a20 ' a0.dat | sed 's/a20/ooCIo1.5 /g' >> a.dat +grep 'a21 ' a0.dat | sed 's/a21/ooCIo2 /g' >> a.dat +grep 'a22 ' a0.dat | sed 's/a22/ooCIo2.5 /g' >> a.dat +grep 'a23 ' a0.dat | sed 's/a23/ooCIo3 /g' >> a.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat -grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat -grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat -grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat +grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat +grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat +grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat +grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat +grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat +grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat +grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat +grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat +grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat +grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat +grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat +grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat +grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat +grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat +grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /ooCIS /g' >> D.dat +grep 'D15 ' D0.dat | sed 's/D15/ooCISD /g' >> D.dat +grep 'D16 ' D0.dat | sed 's/D16/ooCISDT /g' >> D.dat +grep 'D17 ' D0.dat | sed 's/D17/ooCIs0 /g' >> D.dat +grep 'D18 ' D0.dat | sed 's/D18/ooCIs2 /g' >> D.dat +grep 'D19 ' D0.dat | sed 's/D19/ooCIo1 /g' >> D.dat +grep 'D20 ' D0.dat | sed 's/D20/ooCIo1.5 /g' >> D.dat +grep 'D21 ' D0.dat | sed 's/D21/ooCIo2 /g' >> D.dat +grep 'D22 ' D0.dat | sed 's/D22/ooCIo2.5 /g' >> D.dat +grep 'D23 ' D0.dat | sed 's/D23/ooCIo3 /g' >> D.dat -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat -grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat -grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat -grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat -grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat -grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat -grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat -grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat +if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a15 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a16 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a17 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a18 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a19 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a21 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a23 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi -grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat -grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat -grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat -grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat -grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat -grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat +paste det.dat a.dat D.dat > det_aD.dat + +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1.0E11/g' >> det_aD_FCI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat +grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat +grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat +grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat +grep 'ooCISDT' det_aD.dat | sed 's/ooCISDT/3 /g' >> det_aD_ooCI.dat + +grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat +grep 'hfCIs2 ' det_aD.dat | sed 's/hfCIs2/2 /g' >> det_aD_CIs.dat +grep 'hfCIs4 ' det_aD.dat | sed 's/hfCIs4/4 /g' >> det_aD_CIs.dat + +grep 'ooCIs0 ' det_aD.dat | sed 's/ooCIs0/0 /g' > det_aD_ooCIs.dat +grep 'ooCIs2 ' det_aD.dat | sed 's/ooCIs2/2 /g' >> det_aD_ooCIs.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CIo.dat +grep 'hfCIo1 ' det_aD.dat | sed 's/hfCIo1/1 /g' >> det_aD_CIo.dat +grep 'hfCIo1.5' det_aD.dat | sed 's/hfCIo1.5/1.5 /g' >> det_aD_CIo.dat +grep 'hfCIo2 ' det_aD.dat | sed 's/hfCIo2/2 /g' >> det_aD_CIo.dat +grep 'hfCIo2.5' det_aD.dat | sed 's/hfCIo2.5/2.5 /g' >> det_aD_CIo.dat +grep 'hfCIo3 ' det_aD.dat | sed 's/hfCIo3/3 /g' >> det_aD_CIo.dat +grep 'hfCIo3.5' det_aD.dat | sed 's/hfCIo3.5/3.5 /g' >> det_aD_CIo.dat +grep 'hfCIo4 ' det_aD.dat | sed 's/hfCIo4/4 /g' >> det_aD_CIo.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCIo.dat +grep 'ooCIo1 ' det_aD.dat | sed 's/ooCIo1/1 /g' >> det_aD_ooCIo.dat +grep 'ooCIo1.5' det_aD.dat | sed 's/ooCIo1.5/1.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2 ' det_aD.dat | sed 's/ooCIo2/2 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2.5' det_aD.dat | sed 's/ooCIo2.5/2.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo3 ' det_aD.dat | sed 's/ooCIo3/3 /g' >> det_aD_ooCIo.dat ####################################################################### ####################################################################### +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat + grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | sed 's/xe2 /hfCISD /g' | sed 's/xe3 /hfCISDT /g' | sed 's/xe4 /hfCISDTQ /g' | - sed 's/xe5 /hfCIo1 /g' | - sed 's/xe6 /hfCIo1.5 /g' | - sed 's/xe7 /hfCIo2 /g' | - sed 's/xe8 /hfCIo2.5 /g' | - sed 's/xe9 /hfCIo3 /g' | - sed 's/xe10/hfCIo3.5 /g' | - sed 's/xe11/hfCIo4 /g' | - sed 's/xe12/ooCISD /g' | - sed 's/xe13/ooCISDT /g' | - sed 's/xe14/ooCIo1 /g' | - sed 's/xe15/ooCIo1.5 /g' | - sed 's/xe16/ooCIo2 /g' | - sed 's/xe17/ooCIo2.5 /g' | - sed 's/xe18/ooCIo3 /g' > xe.dat + sed 's/xe5 /hfCIs0 /g' | + sed 's/xe6 /hfCIs2 /g' | + sed 's/xe7 /hfCIs4 /g' | + sed 's/xe8 /hfCIo1 /g' | + sed 's/xe9 /hfCIo1.5 /g' | + sed 's/xe10/hfCIo2 /g' | + sed 's/xe11/hfCIo2.5 /g' | + sed 's/xe12/hfCIo3 /g' | + sed 's/xe13/hfCIo3.5 /g' | + sed 's/xe14/hfCIo4 /g' | + sed 's/xe15/ooCISD /g' | + sed 's/xe16/ooCISDT /g' | + sed 's/xe17/ooCIs0 /g' | + sed 's/xe18/ooCIs2 /g' | + sed 's/xe19/ooCIo1 /g' | + sed 's/xe20/ooCIo1.5 /g' | + sed 's/xe21/ooCIo2 /g' | + sed 's/xe22/ooCIo2.5 /g' | + sed 's/xe23/ooCIo3 /g' > xe.dat +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /ooCIS /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCISD /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISDT /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCIs0 /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs2 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIo1 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1.5 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo2 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2.5 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo3 /g' >> xe.dat -grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat -grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat +paste det.dat xe.dat D.dat > det_xe.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat -grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat -grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat -grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1E11/g' >> det_xe_FCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat -grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat -grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat +grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat +grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat -grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat -grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat -grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat -grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat -grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat -grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat -grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.dat +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat +grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat +grep 'ooCISDT' det_xe.dat | sed 's/ooCISDT/3 /g' >> det_xe_ooCI.dat -grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat -grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat -grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat -grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat -grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat -grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat +grep 'hfCIs2 ' det_xe.dat | sed 's/hfCIs2/2 /g' >> det_xe_CIs.dat +grep 'hfCIs4 ' det_xe.dat | sed 's/hfCIs4/4 /g' >> det_xe_CIs.dat + +grep 'ooCIs0 ' det_xe.dat | sed 's/ooCIs0/0 /g' > det_xe_ooCIs.dat +grep 'ooCIs2 ' det_xe.dat | sed 's/ooCIs2/2 /g' >> det_xe_ooCIs.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CIo.dat +grep 'hfCIo1 ' det_xe.dat | sed 's/hfCIo1/1 /g' >> det_xe_CIo.dat +grep 'hfCIo1.5' det_xe.dat | sed 's/hfCIo1.5/1.5 /g' >> det_xe_CIo.dat +grep 'hfCIo2 ' det_xe.dat | sed 's/hfCIo2/2 /g' >> det_xe_CIo.dat +grep 'hfCIo2.5' det_xe.dat | sed 's/hfCIo2.5/2.5 /g' >> det_xe_CIo.dat +grep 'hfCIo3 ' det_xe.dat | sed 's/hfCIo3/3 /g' >> det_xe_CIo.dat +grep 'hfCIo3.5' det_xe.dat | sed 's/hfCIo3.5/3.5 /g' >> det_xe_CIo.dat +grep 'hfCIo4 ' det_xe.dat | sed 's/hfCIo4/4 /g' >> det_xe_CIo.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCIo.dat +grep 'ooCIo1 ' det_xe.dat | sed 's/ooCIo1/1 /g' >> det_xe_ooCIo.dat +grep 'ooCIo1.5' det_xe.dat | sed 's/ooCIo1.5/1.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2 ' det_xe.dat | sed 's/ooCIo2/2 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2.5' det_xe.dat | sed 's/ooCIo2.5/2.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo3 ' det_xe.dat | sed 's/ooCIo3/3 /g' >> det_xe_ooCIo.dat ####################################################################### diff --git a/ethylene_cc-pvdz/freq.gnu b/ethylene_cc-pvdz/freq.gnu index 6b7dbf5..d9e4a2c 100644 --- a/ethylene_cc-pvdz/freq.gnu +++ b/ethylene_cc-pvdz/freq.gnu @@ -12,16 +12,23 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] - +#set xrange[-0.1:4.1] +#set xtics 1 # VIEW 1: set yrange[780:900] set ytics 20 +mass1=14.0156500642 +mass2=14.0156500642 #set format y "%.2f" -################################################################################### -################################################################################### -set xtics 1 +set xrange[1:1e11] +set logscale x +set format x "10^{%T}" +set xtics 10**3 +set mxtics 1 + +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -35,15 +42,17 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Vibrational frequency (cm^{-1})" #set ylabel "Force constant (Hartree/a_{0}^2)" @@ -53,8 +62,6 @@ amu = 1.6605402e-27 # kg c = 299792458.0 # m/s mole = 6.02214076e23 -mass1=14.0156500642 -mass2=14.0156500642 mu=mass1*mass2/(mass1+mass2)*amu #fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 @@ -64,17 +71,19 @@ fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 ################################################################################### # SYSTEM DEPENDENT PART: -plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ - 'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \ - 'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle +plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + 'det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + 'det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + 'det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle unset ylabel unset label set format y "" -plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ - 'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \ - 'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle +plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + 'det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 13 notitle, \ + 'det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 18 notitle, \ + 'det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 14 notitle ################################################################################### ################################################################################### diff --git a/ethylene_cc-pvdz/pes_s2.dat b/ethylene_cc-pvdz/pes_s2.dat index 11c5350..2c9452a 100644 --- a/ethylene_cc-pvdz/pes_s2.dat +++ b/ethylene_cc-pvdz/pes_s2.dat @@ -19,7 +19,7 @@ 3.2 -78.04414313 3.3 -78.02831407 3.4 -78.01270731 -3.5 -77.99760762 +3.5 -77.99759491 3.6 -77.98317690 3.7 -77.96954393 3.8 -77.95669727 diff --git a/ethylene_cc-pvdz/pes_s4.dat b/ethylene_cc-pvdz/pes_s4.dat index d433b6f..489ba8a 100644 --- a/ethylene_cc-pvdz/pes_s4.dat +++ b/ethylene_cc-pvdz/pes_s4.dat @@ -6,4 +6,50 @@ 2.0 -78.16842060 2.1 -78.23583346 2.2 -78.28167322 -2.3 -78.31098264 +2.3 -78.31098295 +2.4 -78.32768593 +2.5 -78.33483657 +2.52053 -78.33534608 +2.6 -78.33481124 +2.7 -78.32947602 +2.8 -78.32028545 +2.9 -78.30837251 +3.0 -78.29461427 +3.1 -78.27968186 +3.2 -78.26409845 +3.3 -78.24825242 +3.4 -78.23243327 +3.5 -78.21688065 +3.6 -78.20181184 +3.7 -78.18738822 +3.8 -78.17372060 +3.9 -78.16084785 +4.0 -78.14879120 +4.2 -78.12704873 +4.4 -78.10835364 +4.6 -78.09255631 +4.8 -78.07942374 +5.0 -78.06869334 +5.2 -78.06006108 +5.4 -78.05322206 +5.6 -78.04786775 +5.8 -78.04375495 +6.0 -78.04067176 +6.2 -78.03835305 +6.4 -78.03662931 +6.6 -78.03535551 +6.8 -78.03441812 +7.0 -78.03373601 +7.2 -78.03324628 +7.4 -78.03289462 +7.6 -78.03263584 +7.8 -78.03245128 +8.0 -78.03231933 +9.0 -78.03200566 +10.0 -78.03192939 +11.0 -78.03191843 +12.0 -78.03191293 +13.0 -78.03190658 +14.0 -78.03189859 +15.0 -78.03189158 +16.0 -78.03188777 diff --git a/ethylene_cc-pvdz/plot_closeness.gnu b/ethylene_cc-pvdz/plot_closeness.gnu new file mode 100644 index 0000000..7a1eee2 --- /dev/null +++ b/ethylene_cc-pvdz/plot_closeness.gnu @@ -0,0 +1,64 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_closeness.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.5] + +set xrange[1:1e11] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +set xlabel 'Number of determinants' +set ylabel 'Closeness error (Hartree)' + +plot 'stat_CI.dat' u ($3):($5) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($5) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($5) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($5) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($5) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($5) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/ethylene_cc-pvdz/plot_closeness.sh b/ethylene_cc-pvdz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/ethylene_cc-pvdz/plot_closeness.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_closeness.gnu +epspdf plot_closeness.eps +okular plot_closeness.pdf diff --git a/ethylene_cc-pvdz/plot_stat.gnu b/ethylene_cc-pvdz/plot_stat.gnu index a92f261..3ef41d3 100644 --- a/ethylene_cc-pvdz/plot_stat.gnu +++ b/ethylene_cc-pvdz/plot_stat.gnu @@ -6,20 +6,24 @@ set terminal postscript eps size 5.3,5.3 enhanced color \ font 'Helvetica,24' linewidth 2 set output 'plot_stat.eps' -set format y "10^{%T}" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] -set yrange[1e-2:1] +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.5] + +set xrange[1:1e11] +set logscale x +set format x "10^{%T}" ################################################################################### ################################################################################### -set xtics 1 +set xtics 10**3 set mxtics 1 -set logscale y set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -33,19 +37,30 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' + +#set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel 'Nonparallelity error (Hartree)' -plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ - 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle +plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($4) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle unset ylabel unset label +set format y "" -plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ - 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle +plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/ethylene_cc-pvdz/plot_stat.sh b/ethylene_cc-pvdz/plot_stat.sh index 54c9118..a8514cc 100755 --- a/ethylene_cc-pvdz/plot_stat.sh +++ b/ethylene_cc-pvdz/plot_stat.sh @@ -1,10 +1,5 @@ #!/bin/bash -./compute_NPE.pl 1 16.0 -./compute_NPE.pl 2 16.0 -./compute_NPE.pl 3 16.0 -./compute_NPE.pl 4 16.0 - gnuplot plot_stat.gnu epspdf plot_stat.eps okular plot_stat.pdf diff --git a/ethylene_cc-pvdz/run_stat.sh b/ethylene_cc-pvdz/run_stat.sh new file mode 100755 index 0000000..e139405 --- /dev/null +++ b/ethylene_cc-pvdz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=40 +nelectrons=12 +xcut=16.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/ethylene_cc-pvdz/xe.gnu b/ethylene_cc-pvdz/xe.gnu index d2ead0c..06bc491 100644 --- a/ethylene_cc-pvdz/xe.gnu +++ b/ethylene_cc-pvdz/xe.gnu @@ -12,16 +12,18 @@ set encoding iso_8859_1 ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -set xrange[-0.1:4.1] +set xrange[1:1e11] +set logscale x +set format x "10^{%T}" +set xtics 10**3 +set mxtics 1 # VIEW 1: set yrange[2.49:2.57] set format y "%.2f" -################################################################################### -################################################################################### - -set xtics 1 set ytics 0.01 +################################################################################### +################################################################################### set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 @@ -35,24 +37,27 @@ if (!exists("MP_yGAP")) MP_yGAP = 0.08 set multiplot layout 1,2 rowsfirst \ margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP -set style line 1 dt 1 lw 3 linecolor rgb "gray60" -set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" -set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 -set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 -set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 -set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 -set xlabel 'Computational scaling' +set xlabel 'Number of determinants' set ylabel "Equilibrium distance ({\305})" ################################################################################### ################################################################################### # SYSTEM DEPENDENT PART: -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_CI.dat' w lp ls 3 notitle, \ - 'xe_CIo.dat' w lp ls 4 notitle#, \ +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + 'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + 'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \ # 'xe_ooCI.dat' w lp ls 13 notitle, \ # 'xe_ooCIo.dat' w lp ls 14 notitle @@ -60,9 +65,10 @@ unset ylabel unset label set format y "" -plot 'xe_FCI.dat' w l ls 2 notitle, \ - 'xe_ooCI.dat' w lp ls 13 notitle, \ - 'xe_ooCIo.dat' w lp ls 14 notitle +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \ + 'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \ + 'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle ################################################################################### ###################################################################################