From 4ed704504da5b6cf18aaae5f8ff599a856d466e2 Mon Sep 17 00:00:00 2001 From: kossoski Date: Fri, 25 Feb 2022 19:48:45 +0100 Subject: [PATCH] saving work --- H8_cc-pvdz/pes_ooCISD.dat | 13 +- H8_cc-pvdz/pes_ooCIo1.5.dat | 8 + HF_cc-pvdz/pes_ooCIs2.dat | 7 + HF_cc-pvdz/plot_pes.gnu | 2 +- HF_cc-pvtz/D.dat | 10 + HF_cc-pvtz/D0.dat | 9 + HF_cc-pvtz/a.dat | 10 + HF_cc-pvtz/a0.dat | 9 + HF_cc-pvtz/aD.dat | 9 + HF_cc-pvtz/aD_FCI.dat | 0 HF_cc-pvtz/compute_NPE.pl | 125 +++++++++++ HF_cc-pvtz/cp_to_manuscript.sh | 10 + HF_cc-pvtz/det.dat | 16 ++ HF_cc-pvtz/det_CI.dat | 5 + HF_cc-pvtz/det_CIo.dat | 8 + HF_cc-pvtz/det_CIs.dat | 4 + HF_cc-pvtz/det_FCI.dat | 1 + HF_cc-pvtz/det_aD.dat | 10 + HF_cc-pvtz/det_aD_CI.dat | 4 + HF_cc-pvtz/det_aD_CIo.dat | 5 + HF_cc-pvtz/det_aD_CIs.dat | 2 + HF_cc-pvtz/det_aD_FCI.dat | 0 HF_cc-pvtz/det_aD_ooCI.dat | 1 + HF_cc-pvtz/det_aD_ooCIo.dat | 1 + HF_cc-pvtz/det_aD_ooCIs.dat | 0 HF_cc-pvtz/det_xe.dat | 10 + HF_cc-pvtz/det_xe_CI.dat | 4 + HF_cc-pvtz/det_xe_CIo.dat | 5 + HF_cc-pvtz/det_xe_CIs.dat | 2 + HF_cc-pvtz/det_xe_FCI.dat | 0 HF_cc-pvtz/det_xe_ooCI.dat | 1 + HF_cc-pvtz/det_xe_ooCIo.dat | 1 + HF_cc-pvtz/det_xe_ooCIs.dat | 0 HF_cc-pvtz/fit_eq.gnu | 380 +++++++++++++++++++++++++++++++++ HF_cc-pvtz/fit_eq.sh | 295 +++++++++++++++++++++++++ HF_cc-pvtz/force.gnu | 68 ++++++ HF_cc-pvtz/force.sh | 5 + HF_cc-pvtz/freq.gnu | 91 ++++++++ HF_cc-pvtz/freq.sh | 5 + HF_cc-pvtz/pes_CISD.dat | 42 ++++ HF_cc-pvtz/pes_CISDT.dat | 42 ++++ HF_cc-pvtz/pes_CIo1.5.dat | 42 ++++ HF_cc-pvtz/pes_CIo1.dat | 42 ++++ HF_cc-pvtz/pes_CIo2.5.dat | 42 ++++ HF_cc-pvtz/pes_CIo2.dat | 42 ++++ HF_cc-pvtz/pes_rhf.dat | 42 ++++ HF_cc-pvtz/pes_s0.dat | 42 ++++ HF_cc-pvtz/pes_s2.dat | 42 ++++ HF_cc-pvtz/plot.gnu | 54 +++++ HF_cc-pvtz/plot.sh | 5 + HF_cc-pvtz/plot_closeness.gnu | 64 ++++++ HF_cc-pvtz/plot_closeness.sh | 5 + HF_cc-pvtz/plot_error.gnu | 91 ++++++++ HF_cc-pvtz/plot_error.sh | 5 + HF_cc-pvtz/plot_error_1.gnu | 68 ++++++ HF_cc-pvtz/plot_frac.gnu | 45 ++++ HF_cc-pvtz/plot_pes.gnu | 145 +++++++++++++ HF_cc-pvtz/plot_pes.sh | 5 + HF_cc-pvtz/plot_pes_1.gnu | 102 +++++++++ HF_cc-pvtz/plot_stat.gnu | 66 ++++++ HF_cc-pvtz/plot_stat.sh | 5 + HF_cc-pvtz/run_stat.sh | 17 ++ HF_cc-pvtz/table.dat | 9 + HF_cc-pvtz/xe.dat | 10 + HF_cc-pvtz/xe.gnu | 76 +++++++ HF_cc-pvtz/xe.sh | 5 + HF_cc-pvtz/xe0.dat | 9 + Manuscript/seniority.tex | 24 ++- 68 files changed, 2312 insertions(+), 12 deletions(-) create mode 100644 HF_cc-pvtz/D.dat create mode 100644 HF_cc-pvtz/D0.dat create mode 100644 HF_cc-pvtz/a.dat create mode 100644 HF_cc-pvtz/a0.dat create mode 100644 HF_cc-pvtz/aD.dat create mode 100644 HF_cc-pvtz/aD_FCI.dat create mode 100755 HF_cc-pvtz/compute_NPE.pl create mode 100755 HF_cc-pvtz/cp_to_manuscript.sh create mode 100644 HF_cc-pvtz/det.dat create mode 100644 HF_cc-pvtz/det_CI.dat create mode 100644 HF_cc-pvtz/det_CIo.dat create mode 100644 HF_cc-pvtz/det_CIs.dat create mode 100644 HF_cc-pvtz/det_FCI.dat create mode 100644 HF_cc-pvtz/det_aD.dat create mode 100644 HF_cc-pvtz/det_aD_CI.dat create mode 100644 HF_cc-pvtz/det_aD_CIo.dat create mode 100644 HF_cc-pvtz/det_aD_CIs.dat create mode 100644 HF_cc-pvtz/det_aD_FCI.dat create mode 100644 HF_cc-pvtz/det_aD_ooCI.dat create mode 100644 HF_cc-pvtz/det_aD_ooCIo.dat create mode 100644 HF_cc-pvtz/det_aD_ooCIs.dat create mode 100644 HF_cc-pvtz/det_xe.dat create mode 100644 HF_cc-pvtz/det_xe_CI.dat create mode 100644 HF_cc-pvtz/det_xe_CIo.dat create mode 100644 HF_cc-pvtz/det_xe_CIs.dat create mode 100644 HF_cc-pvtz/det_xe_FCI.dat create mode 100644 HF_cc-pvtz/det_xe_ooCI.dat create mode 100644 HF_cc-pvtz/det_xe_ooCIo.dat create mode 100644 HF_cc-pvtz/det_xe_ooCIs.dat create mode 100644 HF_cc-pvtz/fit_eq.gnu create mode 100755 HF_cc-pvtz/fit_eq.sh create mode 100644 HF_cc-pvtz/force.gnu create mode 100755 HF_cc-pvtz/force.sh create mode 100644 HF_cc-pvtz/freq.gnu create mode 100755 HF_cc-pvtz/freq.sh create mode 100644 HF_cc-pvtz/pes_CISD.dat create mode 100644 HF_cc-pvtz/pes_CISDT.dat create mode 100644 HF_cc-pvtz/pes_CIo1.5.dat create mode 100644 HF_cc-pvtz/pes_CIo1.dat create mode 100644 HF_cc-pvtz/pes_CIo2.5.dat create mode 100644 HF_cc-pvtz/pes_CIo2.dat create mode 100644 HF_cc-pvtz/pes_rhf.dat create mode 100644 HF_cc-pvtz/pes_s0.dat create mode 100644 HF_cc-pvtz/pes_s2.dat create mode 100644 HF_cc-pvtz/plot.gnu create mode 100755 HF_cc-pvtz/plot.sh create mode 100644 HF_cc-pvtz/plot_closeness.gnu create mode 100755 HF_cc-pvtz/plot_closeness.sh create mode 100644 HF_cc-pvtz/plot_error.gnu create mode 100755 HF_cc-pvtz/plot_error.sh create mode 100644 HF_cc-pvtz/plot_error_1.gnu create mode 100644 HF_cc-pvtz/plot_frac.gnu create mode 100644 HF_cc-pvtz/plot_pes.gnu create mode 100755 HF_cc-pvtz/plot_pes.sh create mode 100644 HF_cc-pvtz/plot_pes_1.gnu create mode 100644 HF_cc-pvtz/plot_stat.gnu create mode 100755 HF_cc-pvtz/plot_stat.sh create mode 100755 HF_cc-pvtz/run_stat.sh create mode 100644 HF_cc-pvtz/table.dat create mode 100644 HF_cc-pvtz/xe.dat create mode 100644 HF_cc-pvtz/xe.gnu create mode 100755 HF_cc-pvtz/xe.sh create mode 100644 HF_cc-pvtz/xe0.dat diff --git a/H8_cc-pvdz/pes_ooCISD.dat b/H8_cc-pvdz/pes_ooCISD.dat index 06dd5cb..1bfdbb0 100644 --- a/H8_cc-pvdz/pes_ooCISD.dat +++ b/H8_cc-pvdz/pes_ooCISD.dat @@ -36,11 +36,11 @@ 3.9 -3.93054788 4.0 -3.91018839 4.1 -3.89077335 -4.2 -3.87226171 -4.3 -3.85461230 -4.4 -3.83778609 -4.5 -3.82174560 -4.6 -3.80645426 +4.2 -4.03770980 +4.3 -4.03151324 +4.4 -4.02614434 +4.5 -4.02150592 +4.6 -4.01751165 4.7 -4.01407595 4.8 -4.01113518 4.9 -4.00860920 @@ -56,3 +56,6 @@ 5.9 -3.99703282 6.0 -3.99661258 6.1 -3.99625401 +6.2 -3.99595477 +6.3 -3.99570038 +6.4 -3.99552482 diff --git a/H8_cc-pvdz/pes_ooCIo1.5.dat b/H8_cc-pvdz/pes_ooCIo1.5.dat index 1c44f4e..13df15c 100644 --- a/H8_cc-pvdz/pes_ooCIo1.5.dat +++ b/H8_cc-pvdz/pes_ooCIo1.5.dat @@ -63,3 +63,11 @@ 6.6 -3.61442713 6.7 -3.60886287 6.8 -3.60356681 +6.9 -3.59851925 +7.0 -3.59370626 +7.5 -3.57279805 +8.0 -3.55628552 +8.5 -3.54316742 +9.0 -3.53264408 +9.5 -3.52409059 +10.0 -3.51702685 diff --git a/HF_cc-pvdz/pes_ooCIs2.dat b/HF_cc-pvdz/pes_ooCIs2.dat index e8c2fce..0ee7741 100644 --- a/HF_cc-pvdz/pes_ooCIs2.dat +++ b/HF_cc-pvdz/pes_ooCIs2.dat @@ -23,3 +23,10 @@ 1.7 -100.02411561 1.8 -100.01205708 1.9 -100.00243938 +2.0 -99.99496646 +2.1 -99.98930125 +2.2 -99.98508974 +2.3 -99.98200146 +2.4 -99.97975784 +2.5 -99.97813699 +2.6 -99.97697037 diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu index 2128895..446d1de 100644 --- a/HF_cc-pvdz/plot_pes.gnu +++ b/HF_cc-pvdz/plot_pes.gnu @@ -21,7 +21,7 @@ set ytics 0.1 # VIEW 1: #set yrange[-199.11:-198.90] # VIEW 2: -set yrange[-100.25:-99.85] +set yrange[-100.25:-99.80] ymin=-100.25 ymax=-99.85 ################################################################################### diff --git a/HF_cc-pvtz/D.dat b/HF_cc-pvtz/D.dat new file mode 100644 index 0000000..52b8647 --- /dev/null +++ b/HF_cc-pvtz/D.dat @@ -0,0 +1,10 @@ +RHF 0.245499 +hfCIS 0.245499 +hfCISD 0.21357 +hfCISDT 0.209258 +hfCIs0 0.193594 +hfCIs2 0.24977 +hfCIo1 0.193548 +hfCIo1.5 0.255514 +hfCIo2 0.211413 +hfCIo2.5 0.206641 diff --git a/HF_cc-pvtz/D0.dat b/HF_cc-pvtz/D0.dat new file mode 100644 index 0000000..3bc76c3 --- /dev/null +++ b/HF_cc-pvtz/D0.dat @@ -0,0 +1,9 @@ +D1 0.245499 +D2 0.21357 +D3 0.209258 +D5 0.193594 +D6 0.24977 +D8 0.193548 +D9 0.255514 +D10 0.211413 +D11 0.206641 diff --git a/HF_cc-pvtz/a.dat b/HF_cc-pvtz/a.dat new file mode 100644 index 0000000..5bba4c5 --- /dev/null +++ b/HF_cc-pvtz/a.dat @@ -0,0 +1,10 @@ +RHF 2.30855 +hfCIS 2.30855 +hfCISD 2.35824 +hfCISDT 2.3674 +hfCIs0 2.56818 +hfCIs2 2.1075 +hfCIo1 2.56776 +hfCIo1.5 2.09451 +hfCIo2 2.36505 +hfCIo2.5 2.37654 diff --git a/HF_cc-pvtz/a0.dat b/HF_cc-pvtz/a0.dat new file mode 100644 index 0000000..b9f7849 --- /dev/null +++ b/HF_cc-pvtz/a0.dat @@ -0,0 +1,9 @@ +a1 2.30855 +a2 2.35824 +a3 2.3674 +a5 2.56818 +a6 2.1075 +a8 2.56776 +a9 2.09451 +a10 2.36505 +a11 2.37654 diff --git a/HF_cc-pvtz/aD.dat b/HF_cc-pvtz/aD.dat new file mode 100644 index 0000000..6174621 --- /dev/null +++ b/HF_cc-pvtz/aD.dat @@ -0,0 +1,9 @@ +RHF 2.30855 RHF 0.245499 +hfCISD 2.35824 hfCISD 0.21357 +hfCISDT 2.3674 hfCISDT 0.209258 +hfCIs0 2.56818 hfCIs0 0.193594 +hfCIs2 2.1075 hfCIs2 0.24977 +hfCIo1 2.56776 hfCIo1 0.193548 +hfCIo1.5 2.09451 hfCIo1.5 0.255514 +hfCIo2 2.36505 hfCIo2 0.211413 +hfCIo2.5 2.37654 hfCIo2.5 0.206641 diff --git a/HF_cc-pvtz/aD_FCI.dat b/HF_cc-pvtz/aD_FCI.dat new file mode 100644 index 0000000..e69de29 diff --git a/HF_cc-pvtz/compute_NPE.pl b/HF_cc-pvtz/compute_NPE.pl new file mode 100755 index 0000000..11f97be --- /dev/null +++ b/HF_cc-pvtz/compute_NPE.pl @@ -0,0 +1,125 @@ +#!/usr/bin/perl + +use warnings; +use strict; +use List::Util qw(min max); + +my $case = $ARGV[0]; +my $xcut = $ARGV[1]; + +my(@files,@index,$detfile,$outfile); + +if($case==1){ +@files = qw( pes_rhf.dat pes_CIo1.dat pes_CIo1.5.dat pes_CIo2.dat pes_CIo2.5.dat pes_CIo3.dat pes_CIo3.5.dat pes_CIo4.dat); +@index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; +$outfile = "stat_CIo.dat"; +} +elsif($case==2){ +@files = qw( pes_rhf.dat pes_ooCIo1.dat pes_ooCIo1.5.dat pes_ooCIo2.dat pes_ooCIo2.5.dat pes_ooCIo3.dat pes_ooCIo3.5.dat pes_ooCIo4.dat); +@index = qw( 0 1 1.5 2 2.5 3 3.5 4); +$detfile = "det_CIo.dat"; +$outfile = "stat_ooCIo.dat"; +} +elsif($case==3){ +@files = qw( pes_rhf.dat pes_rhf.dat pes_CISD.dat pes_CISDT.dat pes_CISDTQ.dat); +@index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; +$outfile = "stat_CI.dat"; +} +elsif($case==4){ +@files = qw( pes_rhf.dat pes_ooCIS.dat pes_ooCISD.dat pes_ooCISDT.dat pes_ooCISDTQ.dat); +@index = qw( 0 1 2 3 4); +$detfile = "det_CI.dat"; +$outfile = "stat_ooCI.dat"; +} +elsif($case==5){ +@files = qw( pes_s0.dat pes_s2.dat pes_s4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_CIs.dat"; +} +elsif($case==6){ +@files = qw( pes_ooCIs0.dat pes_ooCIs2.dat pes_ooCIs4.dat); +@index = qw( 0 2 4); +$detfile = "det_CIs.dat"; +$outfile = "stat_ooCIs.dat"; +} +else{ +print "case variable not recognized \n"; +die; +} + +my $fci_file = 'pes_fci.dat'; + +my $n_files = @files; + +my (@x0, @y0); +my ($x, $y, $dy); +my ($i, $n); + +$n=0; +open(Fi, '<', $fci_file) or die $!; + while(){ + my @line = split( /\s+/, $_ ); + $n++; + $x0[$n] = $line[0]; + $y0[$n] = $line[1]; + if($x0[$n]>$xcut){last}; + } +close(Fi); + +my(@index2,@det); +my $k=0; +open(Fi, '<', $detfile) or die $!; + while(){ + my @line = split( /\s+/, $_ ); + $index2[$k] = $line[0]; + $det[$k] = $line[1]; + $k++; + } +close(Fi); + + if(-e $outfile){unlink $outfile}; + + open(Fo, '>>', $outfile) or die $!; + for ( my $j = 0; $j < $n_files; $j++ ){ + + if(-e $files[$j]){ + + my $maxy = -1e99; + my $miny = 1e99; + + # my $m=0; + # open(Fi, '<', $files[$j]) or die $!; + # while(){ + # $m++; + # } + # close(Fi); + + # if($m==$n){ + my $m=0; + open(Fi, '<', $files[$j]) or die $!; + while(){ + my @line = split( /\s+/, $_ ); + $m++; + $x = $line[0]; + $y = $line[1]; + $dy = $y - $y0[$m]; + $maxy = max($maxy,$dy); + $miny = min($miny,$dy); + if($x==$xcut){last}; + } + close(Fi); + + if($x==$xcut){ + my $npe = $maxy - $miny; + my $closeness = $maxy + $miny; + print Fo "$index[$j] $index2[$j] $det[$j] $npe $closeness $maxy $miny \n"; + } + # } + + } + + } + close(Fo); diff --git a/HF_cc-pvtz/cp_to_manuscript.sh b/HF_cc-pvtz/cp_to_manuscript.sh new file mode 100755 index 0000000..59eb28c --- /dev/null +++ b/HF_cc-pvtz/cp_to_manuscript.sh @@ -0,0 +1,10 @@ +#!/bin/bash + +mol='hf' + +path='/home/fabris/ongoing_projects/seniority/Manuscript' + +cp plot_pes.pdf $path/${mol}_pes.pdf +cp plot_error.pdf $path/${mol}_pes_error.pdf +cp plot_stat.pdf $path/${mol}_pes_stat.pdf +cp xe.pdf $path/${mol}_xe.pdf diff --git a/HF_cc-pvtz/det.dat b/HF_cc-pvtz/det.dat new file mode 100644 index 0000000..64066df --- /dev/null +++ b/HF_cc-pvtz/det.dat @@ -0,0 +1,16 @@ +FCI 15230028100 +RHF 1 +CIS 313 +CISD 33541 +CISDT 1493805 +CISDTQ 12542115 +CIs0 123410 +CIs2 19375370 +CIs4 568056230 +CIo1 469 +CIo1.5 6865 +CIo2 73555 +CIo2.5 1113919 +CIo3 7479109 +CIo3.5 56171701 +CIo4 304194656 diff --git a/HF_cc-pvtz/det_CI.dat b/HF_cc-pvtz/det_CI.dat new file mode 100644 index 0000000..2fd0cd5 --- /dev/null +++ b/HF_cc-pvtz/det_CI.dat @@ -0,0 +1,5 @@ +0 1 +1 313 +2 33541 +3 1493805 +4 12542115 diff --git a/HF_cc-pvtz/det_CIo.dat b/HF_cc-pvtz/det_CIo.dat new file mode 100644 index 0000000..7d34f73 --- /dev/null +++ b/HF_cc-pvtz/det_CIo.dat @@ -0,0 +1,8 @@ +0 1 +1 469 +1.5 6865 +2 73555 +2.5 1113919 +3 7479109 +3.5 56171701 +4 304194656 diff --git a/HF_cc-pvtz/det_CIs.dat b/HF_cc-pvtz/det_CIs.dat new file mode 100644 index 0000000..7df59d2 --- /dev/null +++ b/HF_cc-pvtz/det_CIs.dat @@ -0,0 +1,4 @@ +0 123410 +2 19375370 +4 568056230 +6 5079432190 diff --git a/HF_cc-pvtz/det_FCI.dat b/HF_cc-pvtz/det_FCI.dat new file mode 100644 index 0000000..7312b2b --- /dev/null +++ b/HF_cc-pvtz/det_FCI.dat @@ -0,0 +1 @@ +0 15230028100 diff --git a/HF_cc-pvtz/det_aD.dat b/HF_cc-pvtz/det_aD.dat new file mode 100644 index 0000000..e746eb4 --- /dev/null +++ b/HF_cc-pvtz/det_aD.dat @@ -0,0 +1,10 @@ + 1 RHF 2.30855 RHF 0.245499 + 313 hfCIS 2.30855 hfCIS 0.245499 + 33541 hfCISD 2.35824 hfCISD 0.21357 + 1493805 hfCISDT 2.3674 hfCISDT 0.209258 + 123410 hfCIs0 2.56818 hfCIs0 0.193594 + 19375370 hfCIs2 2.1075 hfCIs2 0.24977 + 469 hfCIo1 2.56776 hfCIo1 0.193548 + 6865 hfCIo1.5 2.09451 hfCIo1.5 0.255514 + 73555 hfCIo2 2.36505 hfCIo2 0.211413 + 1113919 hfCIo2.5 2.37654 hfCIo2.5 0.206641 diff --git a/HF_cc-pvtz/det_aD_CI.dat b/HF_cc-pvtz/det_aD_CI.dat new file mode 100644 index 0000000..928cb30 --- /dev/null +++ b/HF_cc-pvtz/det_aD_CI.dat @@ -0,0 +1,4 @@ + 1 0 2.30855 0 0.245499 + 313 1 2.30855 1 0.245499 + 33541 2 2.35824 2 0.21357 + 1493805 3 2.3674 3 0.209258 diff --git a/HF_cc-pvtz/det_aD_CIo.dat b/HF_cc-pvtz/det_aD_CIo.dat new file mode 100644 index 0000000..17ba055 --- /dev/null +++ b/HF_cc-pvtz/det_aD_CIo.dat @@ -0,0 +1,5 @@ + 1 0 2.30855 0 0.245499 + 469 1 2.56776 1 0.193548 + 6865 1.5 2.09451 1.5 0.255514 + 73555 2 2.36505 2 0.211413 + 1113919 2.5 2.37654 2.5 0.206641 diff --git a/HF_cc-pvtz/det_aD_CIs.dat b/HF_cc-pvtz/det_aD_CIs.dat new file mode 100644 index 0000000..a1a03be --- /dev/null +++ b/HF_cc-pvtz/det_aD_CIs.dat @@ -0,0 +1,2 @@ + 123410 0 2.56818 0 0.193594 + 19375370 2 2.1075 2 0.24977 diff --git a/HF_cc-pvtz/det_aD_FCI.dat b/HF_cc-pvtz/det_aD_FCI.dat new file mode 100644 index 0000000..e69de29 diff --git a/HF_cc-pvtz/det_aD_ooCI.dat b/HF_cc-pvtz/det_aD_ooCI.dat new file mode 100644 index 0000000..76ef7b4 --- /dev/null +++ b/HF_cc-pvtz/det_aD_ooCI.dat @@ -0,0 +1 @@ + 1 0 2.30855 0 0.245499 diff --git a/HF_cc-pvtz/det_aD_ooCIo.dat b/HF_cc-pvtz/det_aD_ooCIo.dat new file mode 100644 index 0000000..76ef7b4 --- /dev/null +++ b/HF_cc-pvtz/det_aD_ooCIo.dat @@ -0,0 +1 @@ + 1 0 2.30855 0 0.245499 diff --git a/HF_cc-pvtz/det_aD_ooCIs.dat b/HF_cc-pvtz/det_aD_ooCIs.dat new file mode 100644 index 0000000..e69de29 diff --git a/HF_cc-pvtz/det_xe.dat b/HF_cc-pvtz/det_xe.dat new file mode 100644 index 0000000..d8457e8 --- /dev/null +++ b/HF_cc-pvtz/det_xe.dat @@ -0,0 +1,10 @@ + 1 RHF 0.898387 RHF 0.245499 + 313 hfCIS 0.898387 hfCIS 0.245499 + 33541 hfCISD 0.912489 hfCISD 0.21357 + 1493805 hfCISDT 0.914053 hfCISDT 0.209258 + 123410 hfCIs0 0.9021 hfCIs0 0.193594 + 19375370 hfCIs2 0.916055 hfCIs2 0.24977 + 469 hfCIo1 0.902105 hfCIo1 0.193548 + 6865 hfCIo1.5 0.915066 hfCIo1.5 0.255514 + 73555 hfCIo2 0.912931 hfCIo2 0.211413 + 1113919 hfCIo2.5 0.914352 hfCIo2.5 0.206641 diff --git a/HF_cc-pvtz/det_xe_CI.dat b/HF_cc-pvtz/det_xe_CI.dat new file mode 100644 index 0000000..ab93185 --- /dev/null +++ b/HF_cc-pvtz/det_xe_CI.dat @@ -0,0 +1,4 @@ + 1 0 0.898387 0 0.245499 + 313 1 0.898387 1 0.245499 + 33541 2 0.912489 2 0.21357 + 1493805 3 0.914053 3 0.209258 diff --git a/HF_cc-pvtz/det_xe_CIo.dat b/HF_cc-pvtz/det_xe_CIo.dat new file mode 100644 index 0000000..1ff9047 --- /dev/null +++ b/HF_cc-pvtz/det_xe_CIo.dat @@ -0,0 +1,5 @@ + 1 0 0.898387 0 0.245499 + 469 1 0.902105 1 0.193548 + 6865 1.5 0.915066 1.5 0.255514 + 73555 2 0.912931 2 0.211413 + 1113919 2.5 0.914352 2.5 0.206641 diff --git a/HF_cc-pvtz/det_xe_CIs.dat b/HF_cc-pvtz/det_xe_CIs.dat new file mode 100644 index 0000000..c0e2283 --- /dev/null +++ b/HF_cc-pvtz/det_xe_CIs.dat @@ -0,0 +1,2 @@ + 123410 0 0.9021 0 0.193594 + 19375370 2 0.916055 2 0.24977 diff --git a/HF_cc-pvtz/det_xe_FCI.dat b/HF_cc-pvtz/det_xe_FCI.dat new file mode 100644 index 0000000..e69de29 diff --git a/HF_cc-pvtz/det_xe_ooCI.dat b/HF_cc-pvtz/det_xe_ooCI.dat new file mode 100644 index 0000000..1ac637c --- /dev/null +++ b/HF_cc-pvtz/det_xe_ooCI.dat @@ -0,0 +1 @@ + 1 0 0.898387 0 0.245499 diff --git a/HF_cc-pvtz/det_xe_ooCIo.dat b/HF_cc-pvtz/det_xe_ooCIo.dat new file mode 100644 index 0000000..1ac637c --- /dev/null +++ b/HF_cc-pvtz/det_xe_ooCIo.dat @@ -0,0 +1 @@ + 1 0 0.898387 0 0.245499 diff --git a/HF_cc-pvtz/det_xe_ooCIs.dat b/HF_cc-pvtz/det_xe_ooCIs.dat new file mode 100644 index 0000000..e69de29 diff --git a/HF_cc-pvtz/fit_eq.gnu b/HF_cc-pvtz/fit_eq.gnu new file mode 100644 index 0000000..b499957 --- /dev/null +++ b/HF_cc-pvtz/fit_eq.gnu @@ -0,0 +1,380 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +#set terminal postscript eps size 5.3,5.3 enhanced color \ +# font 'Helvetica,24' linewidth 2 +#set output 'fit_eq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +xmin=0.80 +xmax=1.10 + +set xrange[0.5:6.0] + +# VIEW 1: +set yrange[-100.35:-99.80] +################################################################################### +################################################################################### + +set format y "%.1f" + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 9 dt 1 lw 2 linecolor rgb "violet" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + +set xlabel "Distance ({\305})" +set ylabel 'Energy (Hartree)' + +# check if file exists +file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'")) +D0=0.0;a0=1.0;xe0=1.0;C0=0.0 +D1=0.0;a1=1.0;xe1=1.0;C1=0.0 +D2=0.0;a2=1.0;xe2=1.0;C2=0.0 +D3=0.0;a3=1.0;xe3=1.0;C3=0.0 +D4=0.0;a4=1.0;xe4=1.0;C4=0.0 +D5=0.0;a5=1.0;xe5=1.0;C5=0.0 +D6=0.0;a6=1.0;xe6=1.0;C6=0.0 +D7=0.0;a7=1.0;xe7=1.0;C7=0.0 +D8=0.0;a8=1.0;xe8=1.0;C8=0.0 +D9=0.0;a9=1.0;xe9=1.0;C9=0.0 +D10=0.0;a10=1.0;xe10=1.0;C10=0.0 +D11=0.0;a11=1.0;xe11=1.0;C11=0.0 +D12=0.0;a12=1.0;xe12=1.0;C12=0.0 +D13=0.0;a13=1.0;xe13=1.0;C13=0.0 +D14=0.0;a14=1.0;xe14=1.0;C14=0.0 +D15=0.0;a15=1.0;xe15=1.0;C15=0.0 +D16=0.0;a16=1.0;xe16=1.0;C16=0.0 +D17=0.0;a17=1.0;xe17=1.0;C17=0.0 +D18=0.0;a18=1.0;xe18=1.0;C18=0.0 +D19=0.0;a19=1.0;xe19=1.0;C19=0.0 +D20=0.0;a20=1.0;xe20=1.0;C20=0.0 +D21=0.0;a21=1.0;xe21=1.0;C21=0.0 +D22=0.0;a22=1.0;xe22=1.0;C22=0.0 +D23=0.0;a23=1.0;xe23=1.0;C23=0.0 +D24=0.0;a24=1.0;xe24=1.0;C24=0.0 + +# function for fitting + +f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0 +filename='pes_fci.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D0=last_y-C0 +fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0 +} + +f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1 +filename='pes_rhf.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D1=last_y-C1 +fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1 +} + +f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2 +filename='pes_CISD.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D2=last_y-C2 +fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2 +} + +f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3 +filename='pes_CISDT.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D3=last_y-C3 +fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3 +} + +f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4 +filename='pes_CISDTQ.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D4=last_y-C4 +fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4 +} + +f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5 +filename='pes_s0.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D5=last_y-C5 +fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5 +} + +f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6 +filename='pes_s2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D6=last_y-C6 +fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6 +} + +f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7 +filename='pes_s4.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D7=last_y-C7 +fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7 +} + +f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8 +filename='pes_CIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D8=last_y-C8 +fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8 +} + +f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9 +filename='pes_CIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D9=last_y-C9 +fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9 +} + +f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10 +filename='pes_CIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D10=last_y-C10 +fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10 +} + +f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11 +filename='pes_CIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D11=last_y-C11 +fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11 +} + +f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12 +filename='pes_CIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D12=last_y-C12 +fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12 +} + +f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13 +filename='pes_CIo3.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D13=last_y-C13 +fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13 +} + +f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14 +filename='pes_CIo4.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D14=last_y-C14 +fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14 +} + +f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15 +filename='pes_ooCIS.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D15=last_y-C15 +fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15 +} + +f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16 +filename='pes_ooCISD.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D16=last_y-C16 +fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16 +} + +f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17 +filename='pes_ooCISDT.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D17=last_y-C17 +fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17 +} + +f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18 +filename='pes_ooCIs0.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D18=last_y-C18 +fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18 +} + +f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19 +filename='pes_ooCIs2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D19=last_y-C19 +fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19 +} + +f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20 +filename='pes_ooCIo1.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D20=last_y-C20 +fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20 +} + +f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21 +filename='pes_ooCIo1.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D21=last_y-C21 +fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21 +} + +f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22 +filename='pes_ooCIo2.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D22=last_y-C22 +fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22 +} + +f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23 +filename='pes_ooCIo2.5.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D23=last_y-C23 +fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23 +} + +f24(x) = D24*(1-exp(-a24*(x-xe24)))**2+C24 +filename='pes_ooCIo3.dat' +if ( file_exists(filename) ){ +stats filename using 1:2 nooutput +a24=1.0; xe24=STATS_pos_min_y; C24=STATS_min_y +stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput +D24=last_y-C24 +fit [xmin:xmax] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24 +} + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'pes_rhf.dat' w lp ls 1 notitle, \ + 'pes_CISD.dat' w lp ls 3 notitle, \ + 'pes_CISDT.dat' w lp ls 3 notitle, \ + 'pes_CISDTQ.dat' w lp ls 3 notitle, \ + 'pes_s0.dat' w lp ls 8 notitle, \ + 'pes_s2.dat' w lp ls 8 notitle, \ + 'pes_s4.dat' w lp ls 8 notitle, \ + 'pes_CIo1.dat' w lp ls 4 notitle, \ + 'pes_CIo1.5.dat' w lp ls 5 notitle, \ + 'pes_CIo2.dat' w lp ls 4 notitle, \ + 'pes_CIo2.5.dat' w lp ls 5 notitle, \ + 'pes_CIo3.dat' w lp ls 4 notitle, \ + 'pes_CIo3.5.dat' w lp ls 5 notitle, \ + 'pes_CIo4.dat' w lp ls 4 notitle, \ + 'pes_ooCIS.dat' w lp ls 13 notitle, \ + 'pes_ooCISD.dat' w lp ls 13 notitle, \ + 'pes_ooCISDT.dat' w lp ls 13 notitle, \ + 'pes_ooCIs0.dat' w lp ls 18 notitle, \ + 'pes_ooCIs2.dat' w lp ls 18 notitle, \ + 'pes_ooCIo1.dat' w lp ls 14 notitle, \ + 'pes_ooCIo1.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo2.dat' w lp ls 14 notitle, \ + 'pes_ooCIo2.5.dat' w lp ls 15 notitle, \ + 'pes_ooCIo3.dat' w lp ls 14 notitle, \ + 'pes_fci.dat' w lp ls 2 notitle, \ + [xmin:xmax] f0(x) w l ls 9 notitle, \ + [xmin:xmax] f1(x) w l ls 9 notitle, \ + [xmin:xmax] f2(x) w l ls 9 notitle, \ + [xmin:xmax] f3(x) w l ls 9 notitle, \ + [xmin:xmax] f4(x) w l ls 9 notitle, \ + [xmin:xmax] f5(x) w l ls 9 notitle, \ + [xmin:xmax] f6(x) w l ls 9 notitle, \ + [xmin:xmax] f7(x) w l ls 9 notitle, \ + [xmin:xmax] f8(x) w l ls 9 notitle, \ + [xmin:xmax] f9(x) w l ls 9 notitle, \ + [xmin:xmax] f10(x) w l ls 9 notitle, \ + [xmin:xmax] f11(x) w l ls 9 notitle, \ + [xmin:xmax] f12(x) w l ls 9 notitle, \ + [xmin:xmax] f13(x) w l ls 9 notitle, \ + [xmin:xmax] f14(x) w l ls 9 notitle, \ + [xmin:xmax] f15(x) w l ls 9 notitle, \ + [xmin:xmax] f16(x) w l ls 9 notitle, \ + [xmin:xmax] f17(x) w l ls 9 notitle, \ + [xmin:xmax] f18(x) w l ls 9 notitle, \ + [xmin:xmax] f19(x) w l ls 9 notitle, \ + [xmin:xmax] f20(x) w l ls 9 notitle, \ + [xmin:xmax] f21(x) w l ls 9 notitle, \ + [xmin:xmax] f22(x) w l ls 9 notitle, \ + [xmin:xmax] f23(x) w l ls 9 notitle, \ + [xmin:xmax] f24(x) w l ls 9 notitle + +################################################################################### +################################################################################### + +pause -1 diff --git a/HF_cc-pvtz/fit_eq.sh b/HF_cc-pvtz/fit_eq.sh new file mode 100755 index 0000000..3493cf1 --- /dev/null +++ b/HF_cc-pvtz/fit_eq.sh @@ -0,0 +1,295 @@ +#!/bin/bash + +####################################################################### + +if [ -f "fit.log" ]; then + rm "fit.log" +fi + +gnuplot fit_eq.gnu + +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIs0 /g' | + sed 's/a6 /hfCIs2 /g' | + sed 's/a7 /hfCIs4 /g' | + sed 's/a8 /hfCIo1 /g' | + sed 's/a9 /hfCIo1.5 /g' | + sed 's/a10/hfCIo2 /g' | + sed 's/a11/hfCIo2.5 /g' | + sed 's/a12/hfCIo3 /g' | + sed 's/a13/hfCIo3.5 /g' | + sed 's/a14/hfCIo4 /g' | + sed 's/a15/ooCIS /g' | + sed 's/a16/ooCISD /g' | + sed 's/a17/ooCISDT /g' | + sed 's/a18/ooCIs0 /g' | + sed 's/a19/ooCIs2 /g' | + sed 's/a20/ooCIo1 /g' | + sed 's/a21/ooCIo1.5 /g' | + sed 's/a22/ooCIo2 /g' | + sed 's/a23/ooCIo2.5 /g' | + sed 's/a24/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIs0 /g' | + sed 's/D6 /hfCIs2 /g' | + sed 's/D7 /hfCIs4 /g' | + sed 's/D8 /hfCIo1 /g' | + sed 's/D9 /hfCIo1.5 /g' | + sed 's/D10/hfCIo2 /g' | + sed 's/D11/hfCIo2.5 /g' | + sed 's/D12/hfCIo3 /g' | + sed 's/D13/hfCIo3.5 /g' | + sed 's/D14/hfCIo4 /g' | + sed 's/D15/ooCIS /g' | + sed 's/D16/ooCISD /g' | + sed 's/D17/ooCISDT /g' | + sed 's/D18/ooCIs0 /g' | + sed 's/D19/ooCIs2 /g' | + sed 's/D20/ooCIo1 /g' | + sed 's/D21/ooCIo1.5 /g' | + sed 's/D22/ooCIo2 /g' | + sed 's/D23/ooCIo2.5 /g' | + sed 's/D24/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 > a0.dat +grep 'a0 ' a0.dat | sed 's/a0 /FCI /g' > a.dat +grep 'a1 ' a0.dat | sed 's/a1 /RHF /g' >> a.dat +grep 'a1 ' a0.dat | sed 's/a1 /hfCIS /g' >> a.dat +grep 'a2 ' a0.dat | sed 's/a2 /hfCISD /g' >> a.dat +grep 'a3 ' a0.dat | sed 's/a3 /hfCISDT /g' >> a.dat +grep 'a4 ' a0.dat | sed 's/a4 /hfCISDTQ /g' >> a.dat +grep 'a5 ' a0.dat | sed 's/a5 /hfCIs0 /g' >> a.dat +grep 'a6 ' a0.dat | sed 's/a6 /hfCIs2 /g' >> a.dat +grep 'a7 ' a0.dat | sed 's/a7 /hfCIs4 /g' >> a.dat +grep 'a8 ' a0.dat | sed 's/a8 /hfCIo1 /g' >> a.dat +grep 'a9 ' a0.dat | sed 's/a9 /hfCIo1.5 /g' >> a.dat +grep 'a10 ' a0.dat | sed 's/a10/hfCIo2 /g' >> a.dat +grep 'a11 ' a0.dat | sed 's/a11/hfCIo2.5 /g' >> a.dat +grep 'a12 ' a0.dat | sed 's/a12/hfCIo3 /g' >> a.dat +grep 'a13 ' a0.dat | sed 's/a13/hfCIo3.5 /g' >> a.dat +grep 'a14 ' a0.dat | sed 's/a14/hfCIo4 /g' >> a.dat +grep 'a15 ' a0.dat | sed 's/a15/ooCIS /g' >> a.dat +grep 'a16 ' a0.dat | sed 's/a16/ooCISD /g' >> a.dat +grep 'a17 ' a0.dat | sed 's/a17/ooCISDT /g' >> a.dat +grep 'a18 ' a0.dat | sed 's/a18/ooCIs0 /g' >> a.dat +grep 'a19 ' a0.dat | sed 's/a19/ooCIs2 /g' >> a.dat +grep 'a20 ' a0.dat | sed 's/a20/ooCIo1 /g' >> a.dat +grep 'a21 ' a0.dat | sed 's/a21/ooCIo1.5 /g' >> a.dat +grep 'a22 ' a0.dat | sed 's/a22/ooCIo2 /g' >> a.dat +grep 'a23 ' a0.dat | sed 's/a23/ooCIo2.5 /g' >> a.dat +grep 'a24 ' a0.dat | sed 's/a24/ooCIo3 /g' >> a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 > D0.dat +grep 'D0 ' D0.dat | sed 's/D0 /FCI /g' > D.dat +grep 'D1 ' D0.dat | sed 's/D1 /RHF /g' >> D.dat +grep 'D1 ' D0.dat | sed 's/D1 /hfCIS /g' >> D.dat +grep 'D2 ' D0.dat | sed 's/D2 /hfCISD /g' >> D.dat +grep 'D3 ' D0.dat | sed 's/D3 /hfCISDT /g' >> D.dat +grep 'D4 ' D0.dat | sed 's/D4 /hfCISDTQ /g' >> D.dat +grep 'D5 ' D0.dat | sed 's/D5 /hfCIs0 /g' >> D.dat +grep 'D6 ' D0.dat | sed 's/D6 /hfCIs2 /g' >> D.dat +grep 'D7 ' D0.dat | sed 's/D7 /hfCIs4 /g' >> D.dat +grep 'D8 ' D0.dat | sed 's/D8 /hfCIo1 /g' >> D.dat +grep 'D9 ' D0.dat | sed 's/D9 /hfCIo1.5 /g' >> D.dat +grep 'D10 ' D0.dat | sed 's/D10/hfCIo2 /g' >> D.dat +grep 'D11 ' D0.dat | sed 's/D11/hfCIo2.5 /g' >> D.dat +grep 'D12 ' D0.dat | sed 's/D12/hfCIo3 /g' >> D.dat +grep 'D13 ' D0.dat | sed 's/D13/hfCIo3.5 /g' >> D.dat +grep 'D14 ' D0.dat | sed 's/D14/hfCIo4 /g' >> D.dat +grep 'D15 ' D0.dat | sed 's/D15/ooCIS /g' >> D.dat +grep 'D16 ' D0.dat | sed 's/D16/ooCISD /g' >> D.dat +grep 'D17 ' D0.dat | sed 's/D17/ooCISDT /g' >> D.dat +grep 'D18 ' D0.dat | sed 's/D18/ooCIs0 /g' >> D.dat +grep 'D19 ' D0.dat | sed 's/D19/ooCIs2 /g' >> D.dat +grep 'D20 ' D0.dat | sed 's/D20/ooCIo1 /g' >> D.dat +grep 'D21 ' D0.dat | sed 's/D21/ooCIo1.5 /g' >> D.dat +grep 'D22 ' D0.dat | sed 's/D22/ooCIo2 /g' >> D.dat +grep 'D23 ' D0.dat | sed 's/D23/ooCIo2.5 /g' >> D.dat +grep 'D24 ' D0.dat | sed 's/D24/ooCIo3 /g' >> D.dat + +if [[ $(grep 'a0 ' a0.dat) ]]; then grep '0 ' det_FCI.dat | cut -c 4- > det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '0 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a1 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a2 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a3 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a4 ' a0.dat) ]]; then grep '4 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a5 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a6 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a7 ' a0.dat) ]]; then grep '4 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a8 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a9 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a10 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a11 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a12 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a13 ' a0.dat) ]]; then grep '3.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a14 ' a0.dat) ]]; then grep '4 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a15 ' a0.dat) ]]; then grep '1 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a16 ' a0.dat) ]]; then grep '2 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a17 ' a0.dat) ]]; then grep '3 ' det_CI.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a18 ' a0.dat) ]]; then grep '0 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a19 ' a0.dat) ]]; then grep '2 ' det_CIs.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a20 ' a0.dat) ]]; then grep '1 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a21 ' a0.dat) ]]; then grep '1.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a22 ' a0.dat) ]]; then grep '2 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a23 ' a0.dat) ]]; then grep '2.5 ' det_CIo.dat | cut -c 4- >> det.dat; fi +if [[ $(grep 'a24 ' a0.dat) ]]; then grep '3 ' det_CIo.dat | cut -c 4- >> det.dat; fi + +paste det.dat a.dat D.dat > det_aD.dat + +grep 'FCI' det_aD.dat | sed 's/FCI/1 /g' > det_aD_FCI.dat +grep 'FCI' det_aD.dat | sed 's/FCI/1.0E9 /g' >> det_aD_FCI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CI.dat +grep 'hfCIS ' det_aD.dat | sed 's/hfCIS /1 /g' >> det_aD_CI.dat +grep 'hfCISD ' det_aD.dat | sed 's/hfCISD /2 /g' >> det_aD_CI.dat +grep 'hfCISDT ' det_aD.dat | sed 's/hfCISDT /3 /g' >> det_aD_CI.dat +grep 'hfCISDTQ' det_aD.dat | sed 's/hfCISDTQ/4 /g' >> det_aD_CI.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCI.dat +grep 'ooCIS ' det_aD.dat | sed 's/ooCIS /1 /g' >> det_aD_ooCI.dat +grep 'ooCISD ' det_aD.dat | sed 's/ooCISD /2 /g' >> det_aD_ooCI.dat +grep 'ooCISDT ' det_aD.dat | sed 's/ooCISDT /3 /g' >> det_aD_ooCI.dat + +grep 'hfCIs0 ' det_aD.dat | sed 's/hfCIs0/0 /g' > det_aD_CIs.dat +grep 'hfCIs2 ' det_aD.dat | sed 's/hfCIs2/2 /g' >> det_aD_CIs.dat +grep 'hfCIs4 ' det_aD.dat | sed 's/hfCIs4/4 /g' >> det_aD_CIs.dat + +grep 'ooCIs0 ' det_aD.dat | sed 's/ooCIs0/0 /g' > det_aD_ooCIs.dat +grep 'ooCIs2 ' det_aD.dat | sed 's/ooCIs2/2 /g' >> det_aD_ooCIs.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_CIo.dat +grep 'hfCIo1 ' det_aD.dat | sed 's/hfCIo1/1 /g' >> det_aD_CIo.dat +grep 'hfCIo1.5' det_aD.dat | sed 's/hfCIo1.5/1.5 /g' >> det_aD_CIo.dat +grep 'hfCIo2 ' det_aD.dat | sed 's/hfCIo2/2 /g' >> det_aD_CIo.dat +grep 'hfCIo2.5' det_aD.dat | sed 's/hfCIo2.5/2.5 /g' >> det_aD_CIo.dat +grep 'hfCIo3 ' det_aD.dat | sed 's/hfCIo3/3 /g' >> det_aD_CIo.dat +grep 'hfCIo3.5' det_aD.dat | sed 's/hfCIo3.5/3.5 /g' >> det_aD_CIo.dat +grep 'hfCIo4 ' det_aD.dat | sed 's/hfCIo4/4 /g' >> det_aD_CIo.dat + +grep 'RHF' det_aD.dat | sed 's/RHF/0 /g' > det_aD_ooCIo.dat +grep 'ooCIo1 ' det_aD.dat | sed 's/ooCIo1/1 /g' >> det_aD_ooCIo.dat +grep 'ooCIo1.5' det_aD.dat | sed 's/ooCIo1.5/1.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2 ' det_aD.dat | sed 's/ooCIo2/2 /g' >> det_aD_ooCIo.dat +grep 'ooCIo2.5' det_aD.dat | sed 's/ooCIo2.5/2.5 /g' >> det_aD_ooCIo.dat +grep 'ooCIo3 ' det_aD.dat | sed 's/ooCIo3/3 /g' >> det_aD_ooCIo.dat + +####################################################################### + +####################################################################### +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat + +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/xe0 /FCI /g' | + sed 's/xe1 /RHF /g' | + sed 's/xe2 /hfCISD /g' | + sed 's/xe3 /hfCISDT /g' | + sed 's/xe4 /hfCISDTQ /g' | + sed 's/xe5 /hfCIs0 /g' | + sed 's/xe6 /hfCIs2 /g' | + sed 's/xe7 /hfCIs4 /g' | + sed 's/xe8 /hfCIo1 /g' | + sed 's/xe9 /hfCIo1.5 /g' | + sed 's/xe10/hfCIo2 /g' | + sed 's/xe11/hfCIo2.5 /g' | + sed 's/xe12/hfCIo3 /g' | + sed 's/xe13/hfCIo3.5 /g' | + sed 's/xe14/hfCIo4 /g' | + sed 's/xe15/ooCIS /g' | + sed 's/xe16/ooCISD /g' | + sed 's/xe17/ooCISDT /g' | + sed 's/xe18/ooCIs0 /g' | + sed 's/xe19/ooCIs2 /g' | + sed 's/xe20/ooCIo1 /g' | + sed 's/xe21/ooCIo1.5 /g' | + sed 's/xe22/ooCIo2 /g' | + sed 's/xe23/ooCIo2.5 /g' | + sed 's/xe24/ooCIo3 /g' > xe.dat + +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 > xe0.dat +grep 'xe0 ' xe0.dat | sed 's/xe0 /FCI /g' > xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /RHF /g' >> xe.dat +grep 'xe1 ' xe0.dat | sed 's/xe1 /hfCIS /g' >> xe.dat +grep 'xe2 ' xe0.dat | sed 's/xe2 /hfCISD /g' >> xe.dat +grep 'xe3 ' xe0.dat | sed 's/xe3 /hfCISDT /g' >> xe.dat +grep 'xe4 ' xe0.dat | sed 's/xe4 /hfCISDTQ /g' >> xe.dat +grep 'xe5 ' xe0.dat | sed 's/xe5 /hfCIs0 /g' >> xe.dat +grep 'xe6 ' xe0.dat | sed 's/xe6 /hfCIs2 /g' >> xe.dat +grep 'xe7 ' xe0.dat | sed 's/xe7 /hfCIs4 /g' >> xe.dat +grep 'xe8 ' xe0.dat | sed 's/xe8 /hfCIo1 /g' >> xe.dat +grep 'xe9 ' xe0.dat | sed 's/xe9 /hfCIo1.5 /g' >> xe.dat +grep 'xe10 ' xe0.dat | sed 's/xe10/hfCIo2 /g' >> xe.dat +grep 'xe11 ' xe0.dat | sed 's/xe11/hfCIo2.5 /g' >> xe.dat +grep 'xe12 ' xe0.dat | sed 's/xe12/hfCIo3 /g' >> xe.dat +grep 'xe13 ' xe0.dat | sed 's/xe13/hfCIo3.5 /g' >> xe.dat +grep 'xe14 ' xe0.dat | sed 's/xe14/hfCIo4 /g' >> xe.dat +grep 'xe15 ' xe0.dat | sed 's/xe15/ooCIS /g' >> xe.dat +grep 'xe16 ' xe0.dat | sed 's/xe16/ooCISD /g' >> xe.dat +grep 'xe17 ' xe0.dat | sed 's/xe17/ooCISDT /g' >> xe.dat +grep 'xe18 ' xe0.dat | sed 's/xe18/ooCIs0 /g' >> xe.dat +grep 'xe19 ' xe0.dat | sed 's/xe19/ooCIs2 /g' >> xe.dat +grep 'xe20 ' xe0.dat | sed 's/xe20/ooCIo1 /g' >> xe.dat +grep 'xe21 ' xe0.dat | sed 's/xe21/ooCIo1.5 /g' >> xe.dat +grep 'xe22 ' xe0.dat | sed 's/xe22/ooCIo2 /g' >> xe.dat +grep 'xe23 ' xe0.dat | sed 's/xe23/ooCIo2.5 /g' >> xe.dat +grep 'xe24 ' xe0.dat | sed 's/xe24/ooCIo3 /g' >> xe.dat + +paste det.dat xe.dat D.dat > det_xe.dat + +grep 'FCI' det_xe.dat | sed 's/FCI/1 /g' > det_xe_FCI.dat +grep 'FCI' det_xe.dat | sed 's/FCI/1E9 /g' >> det_xe_FCI.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CI.dat +grep 'hfCIS ' det_xe.dat | sed 's/hfCIS /1 /g' >> det_xe_CI.dat +grep 'hfCISD ' det_xe.dat | sed 's/hfCISD /2 /g' >> det_xe_CI.dat +grep 'hfCISDT ' det_xe.dat | sed 's/hfCISDT /3 /g' >> det_xe_CI.dat +grep 'hfCISDTQ' det_xe.dat | sed 's/hfCISDTQ/4 /g' >> det_xe_CI.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCI.dat +grep 'ooCIS ' det_xe.dat | sed 's/ooCIS /1 /g' >> det_xe_ooCI.dat +grep 'ooCISD ' det_xe.dat | sed 's/ooCISD /2 /g' >> det_xe_ooCI.dat +grep 'ooCISDT ' det_xe.dat | sed 's/ooCISDT /3 /g' >> det_xe_ooCI.dat + +grep 'hfCIs0 ' det_xe.dat | sed 's/hfCIs0/0 /g' > det_xe_CIs.dat +grep 'hfCIs2 ' det_xe.dat | sed 's/hfCIs2/2 /g' >> det_xe_CIs.dat +grep 'hfCIs4 ' det_xe.dat | sed 's/hfCIs4/4 /g' >> det_xe_CIs.dat + +grep 'ooCIs0 ' det_xe.dat | sed 's/ooCIs0/0 /g' > det_xe_ooCIs.dat +grep 'ooCIs2 ' det_xe.dat | sed 's/ooCIs2/2 /g' >> det_xe_ooCIs.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_CIo.dat +grep 'hfCIo1 ' det_xe.dat | sed 's/hfCIo1/1 /g' >> det_xe_CIo.dat +grep 'hfCIo1.5' det_xe.dat | sed 's/hfCIo1.5/1.5 /g' >> det_xe_CIo.dat +grep 'hfCIo2 ' det_xe.dat | sed 's/hfCIo2/2 /g' >> det_xe_CIo.dat +grep 'hfCIo2.5' det_xe.dat | sed 's/hfCIo2.5/2.5 /g' >> det_xe_CIo.dat +grep 'hfCIo3 ' det_xe.dat | sed 's/hfCIo3/3 /g' >> det_xe_CIo.dat +grep 'hfCIo3.5' det_xe.dat | sed 's/hfCIo3.5/3.5 /g' >> det_xe_CIo.dat +grep 'hfCIo4 ' det_xe.dat | sed 's/hfCIo4/4 /g' >> det_xe_CIo.dat + +grep 'RHF' det_xe.dat | sed 's/RHF/0 /g' > det_xe_ooCIo.dat +grep 'ooCIo1 ' det_xe.dat | sed 's/ooCIo1/1 /g' >> det_xe_ooCIo.dat +grep 'ooCIo1.5' det_xe.dat | sed 's/ooCIo1.5/1.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2 ' det_xe.dat | sed 's/ooCIo2/2 /g' >> det_xe_ooCIo.dat +grep 'ooCIo2.5' det_xe.dat | sed 's/ooCIo2.5/2.5 /g' >> det_xe_ooCIo.dat +grep 'ooCIo3 ' det_xe.dat | sed 's/ooCIo3/3 /g' >> det_xe_ooCIo.dat + +####################################################################### + +#epspdf fit_eq.eps +#okular fit_eq.pdf diff --git a/HF_cc-pvtz/force.gnu b/HF_cc-pvtz/force.gnu new file mode 100644 index 0000000..8bf4f61 --- /dev/null +++ b/HF_cc-pvtz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[2.10:2.90] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/{\305}^{2})" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/HF_cc-pvtz/force.sh b/HF_cc-pvtz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/HF_cc-pvtz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/HF_cc-pvtz/freq.gnu b/HF_cc-pvtz/freq.gnu new file mode 100644 index 0000000..d79cf5b --- /dev/null +++ b/HF_cc-pvtz/freq.gnu @@ -0,0 +1,91 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set xrange[-0.1:4.1] +#set xtics 1 +# VIEW 1: +set yrange[4000:4700] +set ytics 100 +mass1=1.0078250321 +mass2=18.9984032 +#set format y "%.2f" + +set xrange[1:1e8] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 + +################################################################################### +################################################################################### + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + +set xlabel 'Number of determinants' +set ylabel "Vibrational frequency (cm^{-1})" +#set ylabel "Force constant (Hartree/a_{0}^2)" + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + +mu=mass1*mass2/(mass1+mass2)*amu + +#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + 'det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + 'det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + 'det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + 'det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 13 notitle, \ + 'det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 18 notitle, \ + 'det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/HF_cc-pvtz/freq.sh b/HF_cc-pvtz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/HF_cc-pvtz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/HF_cc-pvtz/pes_CISD.dat b/HF_cc-pvtz/pes_CISD.dat new file mode 100644 index 0000000..9b631be --- /dev/null +++ b/HF_cc-pvtz/pes_CISD.dat @@ -0,0 +1,42 @@ +0.5 -99.63029690 +0.55 -99.87841905 +0.6 -100.04523458 +0.65 -100.15654518 +0.7 -100.22951806 +0.75 -100.27577668 +0.8 -100.30330384 +0.85 -100.31768893 +0.9 -100.32281574 +0.95 -100.32146321 +1.0 -100.31561188 +1.05 -100.30668834 +1.1 -100.29572838 +1.15 -100.28348488 +1.2 -100.27050536 +1.25 -100.25718598 +1.3 -100.24381022 +1.35 -100.23058074 +1.4 -100.21764027 +1.45 -100.20508815 +1.5 -100.19299262 +1.6 -100.17033531 +1.7 -100.14985144 +1.8 -100.13155560 +1.9 -100.11536362 +2.0 -100.10113468 +2.1 -100.08870373 +2.2 -100.07789618 +2.3 -100.06854548 +2.4 -100.06048891 +2.5 -100.05357482 +2.6 -100.04765781 +2.7 -100.05792588 +2.8 -100.03830457 +2.9 -100.03464187 +3.0 -100.03152471 +3.5 -100.02167376 +4.0 -100.01728155 +4.5 -100.01526813 +5.0 -100.01432144 +5.5 -100.01009892 +6.0 -100.01360897 diff --git a/HF_cc-pvtz/pes_CISDT.dat b/HF_cc-pvtz/pes_CISDT.dat new file mode 100644 index 0000000..7c6130d --- /dev/null +++ b/HF_cc-pvtz/pes_CISDT.dat @@ -0,0 +1,42 @@ +0.5 -99.63481051 +0.55 -99.88306216 +0.6 -100.05001852 +0.65 -100.16147913 +0.7 -100.23460933 +0.75 -100.28103196 +0.8 -100.30873806 +0.85 -100.32329035 +0.9 -100.32859837 +0.95 -100.32743284 +1.0 -100.32177472 +1.05 -100.31305187 +1.1 -100.30230101 +1.15 -100.29027695 +1.2 -100.27752948 +1.25 -100.26445707 +1.3 -100.25134682 +1.35 -100.23840477 +1.4 -100.22577761 +1.45 -100.21356956 +1.5 -100.20185389 +1.6 -100.18008469 +1.7 -100.16069135 +1.8 -100.14372049 +1.9 -100.12910274 +2.0 -100.11674566 +2.1 -100.10628559 +2.2 -100.09766224 +2.3 -100.09058418 +2.4 -100.08481726 +2.5 -100.08014130 +2.6 -100.07635836 +2.7 -100.07329549 +2.8 -100.07080830 +2.9 -100.06886532 +3.0 -100.06711550 +3.5 -100.06216032 +4.0 -100.05993805 +4.5 -100.05874743 +5.0 -100.05799959 +5.5 -100.05747688 +6.0 -100.05708414 diff --git a/HF_cc-pvtz/pes_CIo1.5.dat b/HF_cc-pvtz/pes_CIo1.5.dat new file mode 100644 index 0000000..49a3069 --- /dev/null +++ b/HF_cc-pvtz/pes_CIo1.5.dat @@ -0,0 +1,42 @@ +0.5 -99.46906382 +0.55 -99.71577822 +0.6 -99.88078196 +0.65 -99.99038166 +0.7 -100.06161528 +0.75 -100.10668569 +0.8 -100.13346980 +0.85 -100.14673255 +0.9 -100.15216535 +0.95 -100.15134784 +1.0 -100.14549217 +1.05 -100.13671589 +1.1 -100.12613021 +1.15 -100.11446887 +1.2 -100.10225267 +1.25 -100.08985551 +1.3 -100.07752946 +1.35 -100.06544001 +1.4 -100.05373943 +1.45 -100.04262838 +1.5 -100.03228247 +1.6 -100.01382689 +1.7 -99.99785399 +1.8 -99.98422546 +1.9 -99.97282431 +2.0 -99.96344040 +2.1 -99.95581336 +2.2 -99.94967118 +2.3 -99.94475522 +2.4 -99.94083065 +2.5 -99.93770222 +2.6 -99.93521179 +2.7 -99.93323845 +2.8 -99.93168079 +2.9 -99.93045277 +3.0 -99.92947979 +3.5 -99.92684795 +4.0 -99.92595530 +4.5 -99.92571624 +5.0 -99.92574330 +5.5 -99.92586496 +6.0 -99.92600639 diff --git a/HF_cc-pvtz/pes_CIo1.dat b/HF_cc-pvtz/pes_CIo1.dat new file mode 100644 index 0000000..5cbd1c7 --- /dev/null +++ b/HF_cc-pvtz/pes_CIo1.dat @@ -0,0 +1,42 @@ +0.5 -99.42122972 +0.55 -99.66950928 +0.6 -99.83466713 +0.65 -99.94476757 +0.7 -100.01869728 +0.75 -100.06129699 +0.8 -100.08642909 +0.85 -100.09984195 +0.9 -100.10390673 +0.95 -100.10111410 +1.0 -100.09427044 +1.05 -100.08457527 +1.1 -100.07306830 +1.15 -100.06056771 +1.2 -100.04764881 +1.25 -100.03469010 +1.3 -100.02199733 +1.35 -100.00986846 +1.4 -99.99851147 +1.45 -99.98797706 +1.5 -99.97821506 +1.6 -99.96087663 +1.7 -99.94644542 +1.8 -99.93473628 +1.9 -99.92546601 +2.0 -99.91832114 +2.1 -99.91295937 +2.2 -99.90904102 +2.3 -99.90625460 +2.4 -99.90433458 +2.5 -99.90305675 +2.6 -99.90226262 +2.7 -99.90195474 +2.8 -99.90145460 +2.9 -99.90121763 +3.0 -99.90106868 +3.5 -99.90060276 +4.0 -99.90018660 +4.5 -99.89992389 +5.0 -99.89991655 +5.5 -99.90006695 +6.0 -99.90026829 diff --git a/HF_cc-pvtz/pes_CIo2.5.dat b/HF_cc-pvtz/pes_CIo2.5.dat new file mode 100644 index 0000000..c403938 --- /dev/null +++ b/HF_cc-pvtz/pes_CIo2.5.dat @@ -0,0 +1,42 @@ +0.5 -99.63406932 +0.55 -99.88230283 +0.6 -100.04922212 +0.65 -100.16066278 +0.7 -100.23383491 +0.75 -100.28019296 +0.8 -100.30786389 +0.85 -100.32242211 +0.9 -100.32776003 +0.95 -100.32663318 +1.0 -100.32102589 +1.05 -100.31237132 +1.1 -100.30170923 +1.15 -100.28979373 +1.2 -100.27718547 +1.25 -100.26427360 +1.3 -100.25134834 +1.35 -100.23861723 +1.4 -100.22622888 +1.45 -100.21428904 +1.5 -100.20287098 +1.6 -100.18176602 +1.7 -100.16309164 +1.8 -100.14686341 +1.9 -100.13298525 +2.0 -100.12128346 +2.1 -100.11154026 +2.2 -100.10351425 +2.3 -100.09696572 +2.4 -100.09166295 +2.5 -100.08739467 +2.6 -100.08397364 +2.7 -100.08125105 +2.8 -100.07904478 +2.9 -100.07729129 +3.0 -100.07587655 +3.5 -100.07200713 +4.0 -100.07066091 +4.5 -100.07019201 +5.0 -100.07005120 +5.5 -100.07003616 +6.0 -100.07006441 diff --git a/HF_cc-pvtz/pes_CIo2.dat b/HF_cc-pvtz/pes_CIo2.dat new file mode 100644 index 0000000..039a694 --- /dev/null +++ b/HF_cc-pvtz/pes_CIo2.dat @@ -0,0 +1,42 @@ +0.5 -99.63133576 +0.55 -99.87954667 +0.6 -100.04638313 +0.65 -100.15771323 +0.7 -100.23078288 +0.75 -100.27702355 +0.8 -100.30456204 +0.85 -100.31898992 +0.9 -100.32416779 +0.95 -100.32286817 +1.0 -100.31707953 +1.05 -100.30822560 +1.1 -100.29734583 +1.15 -100.28519818 +1.2 -100.27233322 +1.25 -100.25914746 +1.3 -100.24592541 +1.35 -100.23287333 +1.4 -100.22013659 +1.45 -100.20781381 +1.5 -100.19597097 +1.6 -100.17388649 +1.7 -100.15405244 +1.8 -100.13647213 +1.9 -100.12105513 +2.0 -100.10765486 +2.1 -100.09609847 +2.2 -100.08619581 +2.3 -100.07776248 +2.4 -100.07061594 +2.5 -100.06458658 +2.6 -100.05953001 +2.7 -100.05539869 +2.8 -100.05174103 +2.9 -100.04875212 +3.0 -100.04626461 +3.5 -100.03881926 +4.0 -100.03575427 +4.5 -100.03438196 +5.0 -100.03373051 +5.5 -100.03340233 +6.0 -100.03321853 diff --git a/HF_cc-pvtz/pes_rhf.dat b/HF_cc-pvtz/pes_rhf.dat new file mode 100644 index 0000000..a4fc2fa --- /dev/null +++ b/HF_cc-pvtz/pes_rhf.dat @@ -0,0 +1,42 @@ +0.5 -99.3793979962 +0.55 -99.6261309883 +0.6 -99.7913709578 +0.65 -99.9010028745 +0.7 -99.9722437086 +0.75 -100.016742477 +0.8 -100.042504217 +0.85 -100.055102282 +0.9 -100.058456699 +0.95 -100.055347053 +1.0 -100.047758646 +1.05 -100.037118863 +1.1 -100.024458950 +1.15 -100.010525234 +1.2 -99.9958566780 +1.25 -99.9808402795 +1.3 -99.9657517073 +1.35 -99.9507856077 +1.4 -99.9360782057 +1.45 -99.9217238857 +1.5 -99.9077870500 +1.6 -99.8813205225 +1.7 -99.8568497872 +1.8 -99.8343903457 +1.9 -99.8138660264 +2.0 -99.7951526319 +2.1 -99.7781087431 +2.2 -99.7625936811 +2.3 -99.7484745190 +2.4 -99.7356271020 +2.5 -99.7239358046 +2.6 -99.7132940052 +2.7 -99.7036048812 +2.8 -99.6947815527 +2.9 -99.6867462273 +3.0 -99.6794287027 +3.5 -99.6515214353 +4.0 -99.6337397336 +4.5 -99.6219514718 +5.0 -99.6137105483 +5.5 -99.6076064309 +6.0 -99.6028289655 diff --git a/HF_cc-pvtz/pes_s0.dat b/HF_cc-pvtz/pes_s0.dat new file mode 100644 index 0000000..4a104f6 --- /dev/null +++ b/HF_cc-pvtz/pes_s0.dat @@ -0,0 +1,42 @@ +0.5 -99.42146715 +0.55 -99.66976847 +0.6 -99.83492738 +0.65 -99.94502339 +0.7 -100.01897452 +0.75 -100.06155211 +0.8 -100.08669494 +0.85 -100.10011602 +0.9 -100.10418209 +0.95 -100.10138434 +1.0 -100.09453910 +1.05 -100.08484148 +1.1 -100.07332546 +1.15 -100.06080071 +1.2 -100.04782954 +1.25 -100.03477186 +1.3 -100.02191431 +1.35 -100.00954535 +1.4 -99.99787139 +1.45 -99.98693753 +1.5 -99.97666436 +1.6 -99.95786614 +1.7 -99.94136332 +1.8 -99.92698474 +1.9 -99.91449904 +2.0 -99.90370695 +2.1 -99.89443210 +2.2 -99.88649831 +2.3 -99.87975842 +2.4 -99.87407380 +2.5 -99.86932408 +2.6 -99.86546560 +2.7 -99.86292117 +2.8 -99.85960552 +2.9 -99.85724332 +3.0 -99.85532830 +3.5 -99.84983027 +4.0 -99.84803808 +4.5 -99.84786039 +5.0 -99.84859116 +5.5 -99.84970125 +6.0 -99.85086298 diff --git a/HF_cc-pvtz/pes_s2.dat b/HF_cc-pvtz/pes_s2.dat new file mode 100644 index 0000000..05082c3 --- /dev/null +++ b/HF_cc-pvtz/pes_s2.dat @@ -0,0 +1,42 @@ +0.5 -99.47019543 +0.55 -99.71696210 +0.6 -99.88199442 +0.65 -99.99163496 +0.7 -100.06297349 +0.75 -100.10804019 +0.8 -100.13485507 +0.85 -100.14818503 +0.9 -100.15371660 +0.95 -100.15301881 +1.0 -100.14729306 +1.05 -100.13867164 +1.1 -100.12827464 +1.15 -100.11684387 +1.2 -100.10490678 +1.25 -100.09284232 +1.3 -100.08090771 +1.35 -100.06927477 +1.4 -100.05810103 +1.45 -100.04758972 +1.5 -100.03792167 +1.6 -100.02103549 +1.7 -100.00692610 +1.8 -99.99540583 +1.9 -99.98628984 +2.0 -99.97927604 +2.1 -99.97401005 +2.2 -99.97013016 +2.3 -99.96731014 +2.4 -99.96527056 +2.5 -99.96379694 +2.6 -99.96274502 +2.7 -99.96207090 +2.8 -99.96150782 +2.9 -99.96118118 +3.0 -99.96099448 +3.5 -99.96096255 +4.0 -99.96123644 +4.5 -99.96142763 +5.0 -99.96154789 +5.5 -99.96162465 +6.0 -99.96167535 diff --git a/HF_cc-pvtz/plot.gnu b/HF_cc-pvtz/plot.gnu new file mode 100644 index 0000000..698ddf7 --- /dev/null +++ b/HF_cc-pvtz/plot.gnu @@ -0,0 +1,54 @@ +#!/bin/gnuplot + +#r=0.9 angs + +efci=-100.22817351 + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,3.0 enhanced color \ + font 'Helvetica,18' linewidth 2 +set output 'plot.eps' + +xmin=-0.1 +xmax=3.5 +ymin=0.0 +ymax=0.2 + +set grid + +#set format y "%.0e*10^{%T}" +set format y "10^{%T}" + +#set xrange[-0.1:3.1] +set xrange[-0.1:4.1] +#set yrange[0.0:0.2] + +set logscale y +set yrange[1e-4:0.3] +#set yrange[1e-4:1.0] + +#set xrange[1.9:3.1] +#set yrange[0.0:0.006] + +set style line 1 dt 1 lw 1 linecolor rgb "gray60" pt 13 ps 1.75 +set style line 3 dt 1 lw 1 linecolor rgb "light-red" pt 13 ps 1.75 +set style line 4 dt 1 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75 +set style line 5 dt 2 lw 1 linecolor rgb "sea-green" pt 13 ps 1.75 + +set style line 11 dt 1 lw 1.5 linecolor rgb "gray60" +set style line 13 dt 2 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.75 +set style line 14 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75 +set style line 15 dt 2 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.75 + +set xlabel 'Computational scaling' +set ylabel 'Energy error (Hartree)' + +plot 'r0.9_ciexc.dat' u 1:($2-efci) w lp ls 3 notitle, \ + 'r0.9_oociexc.dat' u 1:($2-efci) w l ls 11 notitle, \ + 'r0.9_oociexc.dat' u 1:($2-efci) w lp ls 13 notitle, \ + 'r0.9_cio.dat' u 1:($2-efci) w lp ls 4 notitle, \ + 'r0.9_oocio.dat' u 1:($2-efci) w l ls 11 notitle, \ + 'r0.9_oocio.dat' u 1:($2-efci) w lp ls 14 notitle + +#pause -1 diff --git a/HF_cc-pvtz/plot.sh b/HF_cc-pvtz/plot.sh new file mode 100755 index 0000000..f9f68b6 --- /dev/null +++ b/HF_cc-pvtz/plot.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot.gnu +epspdf plot.eps +okular plot.pdf diff --git a/HF_cc-pvtz/plot_closeness.gnu b/HF_cc-pvtz/plot_closeness.gnu new file mode 100644 index 0000000..15cb0f2 --- /dev/null +++ b/HF_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-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-pvtz/plot_closeness.sh b/HF_cc-pvtz/plot_closeness.sh new file mode 100755 index 0000000..e4c463e --- /dev/null +++ b/HF_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/HF_cc-pvtz/plot_error.gnu b/HF_cc-pvtz/plot_error.gnu new file mode 100644 index 0000000..c8d5d6f --- /dev/null +++ b/HF_cc-pvtz/plot_error.gnu @@ -0,0 +1,91 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_error.png' + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_error.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +xmin=0.5 +xmax=6.0 +set xrange[0.5:6.0] + +ymin=1.0e-3 +ymax=1.0 +# VIEW 1 +set yrange[1.0e-3:1.0] +#set logscale y +set format y "10^{%T}" + +# VIEW 2 +set yrange[0.0:0.20] +#set yrange[0.0:0.01] +set format y "%.2f" + +################################################################################### +################################################################################### + + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.98 +if (!exists("MP_xGAP")) MP_xGAP = 0.06 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 3 dt 1 lw 3 linecolor rgb "light-red" +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" +set style line 5 dt 2 lw 3 linecolor rgb "sea-green" +set style line 6 dt 1 lw 3 linecolor rgb "orange" +set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" + +set xlabel "Distance ({\305})" +set ylabel 'Energy error (Hartree)' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle + +unset ylabel +set format y "" + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_ooCIS.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_ooCIs0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_ooCIs2.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_ooCIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_ooCIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle + +################################################################################### +################################################################################### diff --git a/HF_cc-pvtz/plot_error.sh b/HF_cc-pvtz/plot_error.sh new file mode 100755 index 0000000..86447b8 --- /dev/null +++ b/HF_cc-pvtz/plot_error.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_error.gnu +epspdf plot_error.eps +okular plot_error.pdf diff --git a/HF_cc-pvtz/plot_error_1.gnu b/HF_cc-pvtz/plot_error_1.gnu new file mode 100644 index 0000000..66f26fd --- /dev/null +++ b/HF_cc-pvtz/plot_error_1.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_error.png' +set terminal postscript eps size 5.3,3.0 enhanced color \ + font 'Helvetica,16' linewidth 2 +set output 'plot_error.eps' + +xmin=0.5 +xmax=6.0 +ymin=1.0e-3 +ymax=1.0 + +set xrange[0.5:6.0] + +# VIEW 1 +set logscale y +set yrange[1.0e-3:1.0] +# VIEW 2 +#set yrange[0.0:0.5] +# VIEW 3 +#set yrange[0.0:0.08] +# VIEW 4 +#set yrange[0.0:0.005] + +set style line 1 dt 1 lw 2 linecolor rgb "gray" +set style line 2 dt 1 lw 2 linecolor rgb "black" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" +set style line 5 dt 2 lw 2 linecolor rgb "sea-green" +set style line 6 dt 1 lw 2 linecolor rgb "orange" +set style line 7 dt 2 lw 2 linecolor rgb "orange" + +set style line 13 dt 1 lw 2 linecolor rgb "red" +set style line 14 dt 1 lw 2 linecolor rgb "forest-green" +set style line 15 dt 2 lw 2 linecolor rgb "forest-green" + + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_s4.e2.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s6.e3.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_ooCISD.dat' using 1:($4-$2) w l ls 13 notitle, \ + '< paste pes_fci.dat pes_ooCISDT.dat' using 1:($4-$2) w l ls 13 notitle, \ + '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 15 notitle, \ + '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 15 notitle, \ + '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 14 notitle, \ + '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle +# '< paste pes_fci.dat pes_s8.e4.dat' using 1:($4-$2) w l ls 3 notitle, \ +# '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \ +# '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \ +# '< paste pes_fci.dat pes_pccd.dat' using 1:($4-$2) w l ls 6 notitle, \ +# '< paste pes_fci.dat pes_s0.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e2.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e3.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s0.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s2.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_s4.e4.dat' using 1:($4-$2) w l ls 1 notitle, \ + +#pause -1 diff --git a/HF_cc-pvtz/plot_frac.gnu b/HF_cc-pvtz/plot_frac.gnu new file mode 100644 index 0000000..ffcf4ed --- /dev/null +++ b/HF_cc-pvtz/plot_frac.gnu @@ -0,0 +1,45 @@ +#!/bin/gnuplot + +set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +set output 'plot_frac.png' + +set xrange[0.5:5.0] +# VIEW 1 +#set yrange[0.0:1.0] +# VIEW 2 +set yrange[0.8:1.0] +# VIEW 3 +#set yrange[0.98:1.0] + +set style line 1 dt 1 lw 1 linecolor rgb "gray" +set style line 2 dt 1 lw 1 linecolor rgb "red" +set style line 3 dt 1 lw 1 linecolor rgb "green" +set style line 4 dt 1 lw 1 linecolor rgb "blue" +set style line 5 dt 2 lw 1 linecolor rgb "blue" +set style line 6 dt 1 lw 1 linecolor rgb "orange" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy error (Hartree)' + +plot '< paste pes_fci.dat pes_rhf.dat pes_rhf.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s4.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s6.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_s8.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g4.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g6.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g8.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g10.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g12.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g14.dat' using 1:(($6-$4)/($2-$4)) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_g16.dat' using 1:(($6-$4)/($2-$4)) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_pccd.dat' using 1:(($6-$4)/($2-$4)) w l ls 6 notitle, \ + '< paste pes_fci.dat pes_rhf.dat pes_fci.dat' using 1:(($6-$4)/($2-$4)) w l ls 2 notitle +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e2.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e3.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s0.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s2.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ +# '< paste pes_fci.dat pes_rhf.dat pes_s4.e4.dat' using 1:(($6-$4)/($2-$4)) w l ls 1 notitle, \ + +#pause -1 diff --git a/HF_cc-pvtz/plot_pes.gnu b/HF_cc-pvtz/plot_pes.gnu new file mode 100644 index 0000000..7f2a8fd --- /dev/null +++ b/HF_cc-pvtz/plot_pes.gnu @@ -0,0 +1,145 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_pes.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +set xrange[0.5:6.0] +xmin=0.5 +xmax=6.0 +set ytics 0.1 + +# VIEW 1: +#set yrange[-199.11:-198.90] +# VIEW 2: +set yrange[-100.35:-99.80] +ymin=-100.25 +ymax=-99.85 +################################################################################### +################################################################################### + +set format y "%.1f" + +if (!exists("MP_LEFT")) MP_LEFT = 0.19 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.05 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" +set style line 3 dt 1 lw 3 linecolor rgb "light-red" +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" +set style line 5 dt 2 lw 3 linecolor rgb "sea-green" +set style line 6 dt 1 lw 3 linecolor rgb "orange" +set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" + +set xlabel "Distance ({\305})" +set ylabel 'Energy (Hartree)' + +# get the relation of x- and y-range +dx = xmax-xmin +dy = ymax-ymin +s1 = dx/dy +# get ratio of axes +#s2 = 3.0/5.3 +s2 = 5.3/5.3*2 +# helper function for getting the rotation angle of the labels in degree +deg(x) = x/pi*180.0 +r(x) = deg(atan(s1*s2*x)) +# function for fitting +f(x) = a*x+b + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b +set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b +#set label 2 'CISD' at 5.0,-99.942 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [2.5:3.5] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b +#set label 3 'CISDT' at 3.0,-100.010 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b +#set label 3 'CISDT' at 5.0,-99.989 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b +#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_CIo1.dat' u 1:($2) via a,b +#set label 11 'CIo1' at 5.0,-99.870 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b +#set label 12 'CIo2' at 5.0,-99.964 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b +#set label 13 'CIo3' at 5.0,-100.017 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b +#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b +#set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_CISD.dat' w l ls 3 notitle, \ + 'pes_CISDT.dat' w l ls 3 notitle, \ + 'pes_s0.dat' w l ls 8 notitle, \ + 'pes_s2.dat' w l ls 8 notitle, \ + 'pes_s4.dat' w l ls 8 notitle, \ + 'pes_CIo1.dat' w l ls 4 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_fci.dat' w l ls 2 notitle + +unset label +unset ylabel +set format y "" + +a=0; b=0 + +fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b +set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b +#set label 2 'ooCISD' at 5.0,-99.951 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b +#set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b +#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b +#set label 11 'ooCIo1' at 5.0,-99.893 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo2.dat' u 1:($2) via a,b +#set label 12 'ooCIo2' at 5.0,-99.983 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [3.0:5.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b +#set label 13 'ooCIo3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b +#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b +#set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20' + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_ooCIS.dat' w l ls 3 notitle, \ + 'pes_ooCISD.dat' w l ls 3 notitle, \ + 'pes_ooCISDT.dat' w l ls 3 notitle, \ + 'pes_ooCIs0.dat' w l ls 8 notitle, \ + 'pes_ooCIs2.dat' w l ls 8 notitle, \ + 'pes_ooCIo1.dat' w l ls 4 notitle, \ + 'pes_ooCIo1.5.dat' w l ls 5 notitle, \ + 'pes_ooCIo2.dat' w l ls 4 notitle, \ + 'pes_ooCIo2.5.dat' w l ls 5 notitle, \ + 'pes_ooCIo3.dat' w l ls 4 notitle, \ + 'pes_fci.dat' w l ls 2 notitle + +################################################################################### +################################################################################### + diff --git a/HF_cc-pvtz/plot_pes.sh b/HF_cc-pvtz/plot_pes.sh new file mode 100755 index 0000000..2aa451d --- /dev/null +++ b/HF_cc-pvtz/plot_pes.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_pes.gnu +epspdf plot_pes.eps +okular plot_pes.pdf diff --git a/HF_cc-pvtz/plot_pes_1.gnu b/HF_cc-pvtz/plot_pes_1.gnu new file mode 100644 index 0000000..731dab6 --- /dev/null +++ b/HF_cc-pvtz/plot_pes_1.gnu @@ -0,0 +1,102 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,3.0 enhanced color \ + font 'Helvetica,18' linewidth 2 +set output 'plot_pes.eps' + +xmin=0.5 +xmax=6.0 +ymin=-100.25 +ymax=-99.85 + + +set xrange[0.5:6.0] +set yrange[-100.25:-99.85] +# ZOOM: +#set xrange[2.0:12.0] +#set yrange[-100.05:-99.94] + +set style line 1 dt 1 lw 1 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" +set style line 3 dt 1 lw 2 linecolor rgb "light-red" +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" +set style line 5 dt 1 lw 1 linecolor rgb "sea-green" +set style line 6 dt 1 lw 2 linecolor rgb "orange" +set style line 7 dt 2 lw 2 linecolor rgb "orange" + +set style line 11 dt 1 lw 2 linecolor rgb "gray60" +set style line 13 dt 2 lw 2 linecolor rgb "light-red" +set style line 14 dt 2 lw 2 linecolor rgb "sea-green" +set style line 15 dt 2 lw 1 linecolor rgb "sea-green" + +set xlabel 'Distance (angstrom)' +set ylabel 'Energy (Hartree)' + +# get the relation of x- and y-range +dx = xmax-xmin +dy = ymax-ymin +s1 = dx/dy +# get ratio of axes +s2 = 3.0/5.3 +# helper function for getting the rotation angle of the labels in degree +deg(x) = x/pi*180.0 +r(x) = deg(atan(s1*s2*x)) +# function for fitting +f(x) = a*x+b + +fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b +set label 1 'RHF' at 1.3,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20' + +fit [2.5:3.5] [*:*] f(x) 'pes_s4.e2.dat' u 1:($2) via a,b +set label 2 'CISD' at 3.0,-99.95 rotate by r(a) center tc ls 3 #font 'Verdana,20' +fit [2.5:3.5] [*:*] f(x) 'pes_s6.e3.dat' u 1:($2) via a,b +set label 3 'CISDT' at 3.0,-100.010 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [2.5:3.5] [*:*] f(x) 'pes_s8.e4.dat' u 1:($2) via a,b +#set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20' + +fit [3.0:5.0] [*:*] f(x) 'pes_CIo2.dat' u 1:($2) via a,b +set label 12 'CIo2' at 4.0,-99.962 rotate by r(a) center tc ls 4 #font 'Verdana,20' +fit [3.0:5.0] [*:*] f(x) 'pes_CIo3.dat' u 1:($2) via a,b +set label 13 'CIo3' at 4.0,-100.015 rotate by r(a) center tc ls 4 #font 'Verdana,20' +#fit [7.0:9.0] [*:*] f(x) 'pes_CIo4.dat' u 1:($2) via a,b +#set label 14 'CIo4' at 5.0,-100.040 rotate by r(a) center tc ls 4 #font 'Verdana,20' +fit [4.0:6.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b +set label 20 'FCI' at 5.0,-100.037 rotate by r(a) center tc ls 2 #font 'Verdana,20' + + +plot 'pes_rhf.dat' w l ls 1 notitle, \ + 'pes_s4.e2.dat' w l ls 3 notitle, \ + 'pes_s6.e3.dat' w l ls 3 notitle, \ + 'pes_CIo1.dat' w l ls 5 notitle, \ + 'pes_CIo1.5.dat' w l ls 5 notitle, \ + 'pes_CIo2.dat' w l ls 4 notitle, \ + 'pes_CIo2.5.dat' w l ls 5 notitle, \ + 'pes_CIo3.dat' w l ls 4 notitle, \ + 'pes_ooCISD.dat' w l ls 11 notitle, \ + 'pes_ooCISDT.dat' w l ls 11 notitle, \ + 'pes_ooCIo1.dat' w l ls 1 notitle, \ + 'pes_ooCIo1.5.dat' w l ls 1 notitle, \ + 'pes_ooCIo2.dat' w l ls 11 notitle, \ + 'pes_ooCISD.dat' w l ls 13 notitle, \ + 'pes_ooCISDT.dat' w l ls 13 notitle, \ + 'pes_ooCIo1.dat' w l ls 15 notitle, \ + 'pes_ooCIo1.5.dat' w l ls 15 notitle, \ + 'pes_ooCIo2.dat' w l ls 14 notitle, \ + 'pes_fci.dat' w l ls 2 notitle +# 'pes_ccsd.dat' w l ls 6 notitle, \ +# 'pes_pccd.dat' w l ls 6 notitle, \ +# 'pes_ccsdt.dat' w l ls 6 notitle, \ +# 'pes_CIo3.5.dat' w l ls 5 notitle, \ +# 'pes_s8.e4.dat' w l ls 3 notitle, \ +# 'pes_CIo4.dat' w l ls 4 notitle, \ +# 'pes_s0.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e2.dat' w l ls 1 notitle, \ +# 'pes_s2.e3.dat' w l ls 1 notitle, \ +# 'pes_s4.e3.dat' w l ls 1 notitle, \ +# 'pes_s0.e4.dat' w l ls 1 notitle, \ +# 'pes_s2.e4.dat' w l ls 1 notitle, \ +# 'pes_s4.e4.dat' w l ls 1 notitle, \ + +#pause -1 diff --git a/HF_cc-pvtz/plot_stat.gnu b/HF_cc-pvtz/plot_stat.gnu new file mode 100644 index 0000000..70336fb --- /dev/null +++ b/HF_cc-pvtz/plot_stat.gnu @@ -0,0 +1,66 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'plot_stat.eps' + + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-4:1] +#set logscale y +#set format y "10^{%T}" +set yrange[0:0.3] +set ytics 0.10 + +set xrange[1:1e7] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 + +################################################################################### +################################################################################### + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + + +#set xlabel 'Computational scaling' +set xlabel 'Number of determinants' +set ylabel 'Nonparallelity error (Hartree)' + +plot 'stat_CI.dat' u ($3):($4) w lp ls 3 notitle, \ + 'stat_CIs.dat' u ($3):($4) w lp ls 8 notitle, \ + 'stat_CIo.dat' u ($3):($4) w lp ls 4 notitle +#plot 'stat_CI.dat' u 1:($2) w lp ls 3 notitle, \ +# 'stat_CIo.dat' u 1:($2) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'stat_ooCI.dat' u ($3):($4) w lp ls 13 notitle, \ + 'stat_ooCIs.dat' u ($3):($4) w lp ls 18 notitle, \ + 'stat_ooCIo.dat' u ($3):($4) w lp ls 14 notitle +#plot 'stat_ooCI.dat' u 1:($2) w lp ls 13 notitle, \ +# 'stat_ooCIo.dat' u 1:($2) w lp ls 14 notitle diff --git a/HF_cc-pvtz/plot_stat.sh b/HF_cc-pvtz/plot_stat.sh new file mode 100755 index 0000000..a8514cc --- /dev/null +++ b/HF_cc-pvtz/plot_stat.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_stat.gnu +epspdf plot_stat.eps +okular plot_stat.pdf diff --git a/HF_cc-pvtz/run_stat.sh b/HF_cc-pvtz/run_stat.sh new file mode 100755 index 0000000..f6c76c4 --- /dev/null +++ b/HF_cc-pvtz/run_stat.sh @@ -0,0 +1,17 @@ +#!/bin/bash + +norbitals=43 +nelectrons=8 +xcut=6.0 + +if [ -f "input" ]; then + rm "input" +fi +echo "$nelectrons $norbitals" > input +../determinants/determinants.x < input +rm "input" + +for i in {1..6} +do +./compute_NPE.pl $i $xcut +done diff --git a/HF_cc-pvtz/table.dat b/HF_cc-pvtz/table.dat new file mode 100644 index 0000000..e010892 --- /dev/null +++ b/HF_cc-pvtz/table.dat @@ -0,0 +1,9 @@ + 1 + 0 312 + 156 6396 26676 + 0 35568 693576 731120 + 4446 346788 4939506 20288580 5757570 + 0 658008 24346296 164502000 + 36556 4057716 75012912 + 0 2632032 + 118441 diff --git a/HF_cc-pvtz/xe.dat b/HF_cc-pvtz/xe.dat new file mode 100644 index 0000000..001f99a --- /dev/null +++ b/HF_cc-pvtz/xe.dat @@ -0,0 +1,10 @@ +RHF 0.898387 +hfCIS 0.898387 +hfCISD 0.912489 +hfCISDT 0.914053 +hfCIs0 0.9021 +hfCIs2 0.916055 +hfCIo1 0.902105 +hfCIo1.5 0.915066 +hfCIo2 0.912931 +hfCIo2.5 0.914352 diff --git a/HF_cc-pvtz/xe.gnu b/HF_cc-pvtz/xe.gnu new file mode 100644 index 0000000..6dce12a --- /dev/null +++ b/HF_cc-pvtz/xe.gnu @@ -0,0 +1,76 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'xe.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[1:1e8] +set logscale x +set format x "10^{%T}" +set xtics 10**2 +set mxtics 1 + +# VIEW 1: +set yrange[0.89:0.93] +set format y "%.2f" +set ytics 0.01 +################################################################################### +################################################################################### + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 2 linecolor rgb "gray60" +set style line 2 dt 1 lw 2 linecolor rgb "black" + +set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2 +set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 +set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2 + +set xlabel 'Number of determinants' +set ylabel "Equilibrium distance ({\305})" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + 'det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + 'det_xe_CIo.dat' u 1:3 w lp ls 4 notitle#, \ +# 'xe_ooCI.dat' w lp ls 13 notitle, \ +# 'xe_ooCIo.dat' w lp ls 14 notitle + +unset ylabel +unset label +set format y "" + +plot 'det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + 'det_xe_ooCI.dat' u 1:3 w lp ls 13 notitle, \ + 'det_xe_ooCIs.dat' u 1:3 w lp ls 18 notitle, \ + 'det_xe_ooCIo.dat' u 1:3 w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/HF_cc-pvtz/xe.sh b/HF_cc-pvtz/xe.sh new file mode 100755 index 0000000..2896546 --- /dev/null +++ b/HF_cc-pvtz/xe.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot xe.gnu +epspdf xe.eps +okular xe.pdf diff --git a/HF_cc-pvtz/xe0.dat b/HF_cc-pvtz/xe0.dat new file mode 100644 index 0000000..e777698 --- /dev/null +++ b/HF_cc-pvtz/xe0.dat @@ -0,0 +1,9 @@ +xe1 0.898387 +xe2 0.912489 +xe3 0.914053 +xe5 0.9021 +xe6 0.916055 +xe8 0.902105 +xe9 0.915066 +xe10 0.912931 +xe11 0.914352 diff --git a/Manuscript/seniority.tex b/Manuscript/seniority.tex index f359664..be60035 100644 --- a/Manuscript/seniority.tex +++ b/Manuscript/seniority.tex @@ -107,7 +107,7 @@ Alternatively, CI methods based on the seniority number \cite{Ring_1980} have be In short, the seniority number $s$ is the number of unpaired electrons in a given determinant. The seniority zero ($s = 0$) sector has been shown to be the most important for static correlation, while higher sectors tend to contribute progressively less ~\cite{Bytautas_2011,Bytautas_2015,Alcoba_2014b,Alcoba_2014}. % scaling -However, already at the CIs0 level the number of determinants scale exponentially with $N$, since excitations of all excitation degrees $e$ are included. +However, already at the sCI0 level the number of determinants scale exponentially with $N$, since excitations of all excitation degrees $e$ are included. Therefore, despite the encouraging successes of seniority-based CI methods, their unfourable computational scaling restricts applications to very small systems. Besides CI, other methods that exploit the concpet of seniority number have been pursued. \cite{Henderson_2014,Chen_2015,Bytautas_2018} % Seniority Number in Valence Bond Theory @@ -115,6 +115,10 @@ Besides CI, other methods that exploit the concpet of seniority number have been % Seniority based energy renormalization group (Ω-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces %https://doi.org/10.1016/j.comptc.2018.08.011 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\section{Hierarchy configuration interaction} +\label{sec:hCI} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% At this point, we notice the current dicothomy. When targeting static correlation, seniority-based CI methods tend to have a better performance than excitation-based CI, despite the higher computational cost. @@ -318,8 +322,8 @@ Inspection of the PECs (see SI) reveal that the lower NPE in the hCI results ste This result demonstrates the importance of higher-order excitations with low seniority number in this strong correlation regime, which are accounted for in hCI but not in excitation-based CI (for a given scaling with the number of determinants). %The situation at the Franck-Condon region will be discussed later. % -Meanwhile, the first level of seniority-based CI (CIs0, which is the same as doubly-occupied CI) tends to offer a rather low NPE when compare to the other CI methods with a similar number of determinants (hCI2.5 and CISDT). -However, convergence is clearly slower for the next levels (CIs2 and CIs4), while excitation-based CI and specially hCI methods converge faster. +Meanwhile, the first level of seniority-based CI (sCI0, which is the same as doubly-occupied CI) tends to offer a rather low NPE when compare to the other CI methods with a similar number of determinants (hCI2.5 and CISDT). +However, convergence is clearly slower for the next levels (sCI2 and sCI4), while excitation-based CI and specially hCI methods converge faster. % For the symmetric dissociation of linear \ce{H4} and \ce{H8} the performance of hCI and excitation-based CI are similar, both being superior to seniority-based CI. @@ -394,12 +398,20 @@ Now we discuss the role of further optimizing the orbitals for each given CI met \fk{in progress...} -In hCI, each next step of the hierarchy brings different blocks of determinants which share the same computational scaling with respect to the number of electrons. +Here we have proposed a new scheme for truncating the Hilbert space in configuration interaction calculations, named hCI. +By merging the excitation degree and the seniority number into a single hierarchy parameter, +the hCI method ensures that all classes of determinants sharing the same scaling with the number of electrons are included in each level of the hierarchy. +We evaluated the performance of hCI against the traditional excitation-based CI and seniority-based CI, +by comparing PECs for dissociation of 6 systems, going from single to multiple bond breaking. -One of our key findings is that the NPE decreases faster with our hybrid hCI method than with either excitation-based or seniority-based CI. +Our key finding is that the overall performance of hCI either surpasses or equals those of excitation-based CI and seniority-based CI. +The superiority of hCI methods is more noticeable for the nonparallelity errors, but and also be seen for the equilibrium geometries and vibrational frequencies. +For the challenging cases of \ce{H4} and \ce{H8}, hCI and excitation-based CI perform similarly. +We also found surprisingly good performances for the first level of hCI (hCI1) and the orbital optimized version of CIS (ooCIS), +given their very favourable computational scaling. One important conclusion is that orbital optimization is not necessarily a recommended strategy, depending on the properties one is interested in. -While orbital optimization will certainly improve the energy at a particular geometry, such improvement may vary largely on the geometry, which may or may not decrease the NPE. +While optimization the orbitals will certainly improve the energy at a particular geometry, such improvement may vary largely along the PEC, which may or may not decrease the NPE. One should also bear in mind that the orbital optimization is always accompanied with well-known challenges (several solutions, convergence issues) and may imply in a significant computational burden (associated with the calculations of the orbital gradient, Hessian, and the many iterations that are often required). In this sense, stepping up in the CI hierarchy might be a more straightforward and possibly cheaper alternative than optimizing the orbitals.