From 22d305d1171c1de3c0190bae28a80253f875cf88 Mon Sep 17 00:00:00 2001 From: kossoski Date: Tue, 22 Feb 2022 19:22:35 +0100 Subject: [PATCH] update --- F2_cc-pvdz/plot_pes.gnu | 1 + F2_cc-pvdz/xe.gnu | 2 +- H8_cc-pvdz/pes_CISDTQ.dat | 10 +- H8_cc-pvdz/pes_ooCISD.dat | 3 + H8_cc-pvdz/pes_ooCIo1.5.dat | 21 +++++ H8_cc-pvdz/pes_ooCIo2.5_1.dat | 2 + H8_cc-pvdz/pes_ooCIo2.dat | 47 ++++++++++ HF_cc-pvdz/pes_ooCIo3.dat | 1 + N2_cc-pvdz/cp_to_manuscript.sh | 5 +- NPE/freq.gnu | 150 ++++++++++++++++++++++++++++++ NPE/freq_opt.gnu | 150 ++++++++++++++++++++++++++++++ NPE/plot_distance.gnu | 118 +++++++++++++++++++++++ NPE/plot_stat.gnu | 118 +++++++++++++++++++++++ NPE/plot_stat_opt.gnu | 118 +++++++++++++++++++++++ NPE/xe.gnu | 129 +++++++++++++++++++++++++ NPE/xe_opt.gnu | 129 +++++++++++++++++++++++++ ethylene_cc-pvdz/pes_ooCIo2.5.dat | 1 + ethylene_cc-pvdz/pes_ooCIo2.dat | 4 + plot_all/freq.gnu | 150 ++++++++++++++++++++++++++++++ plot_all/freq.sh | 5 + plot_all/freq_opt.gnu | 150 ++++++++++++++++++++++++++++++ plot_all/freq_opt.sh | 5 + plot_all/plot_distance.gnu | 118 +++++++++++++++++++++++ plot_all/plot_distance.sh | 5 + plot_all/plot_stat.gnu | 118 +++++++++++++++++++++++ plot_all/plot_stat.sh | 5 + plot_all/plot_stat_opt.gnu | 118 +++++++++++++++++++++++ plot_all/plot_stat_opt.sh | 5 + plot_all/xe.gnu | 129 +++++++++++++++++++++++++ plot_all/xe.sh | 5 + plot_all/xe_opt.gnu | 129 +++++++++++++++++++++++++ plot_all/xe_opt.sh | 5 + 32 files changed, 1949 insertions(+), 7 deletions(-) create mode 100644 NPE/freq.gnu create mode 100644 NPE/freq_opt.gnu create mode 100644 NPE/plot_distance.gnu create mode 100644 NPE/plot_stat.gnu create mode 100644 NPE/plot_stat_opt.gnu create mode 100644 NPE/xe.gnu create mode 100644 NPE/xe_opt.gnu create mode 100644 plot_all/freq.gnu create mode 100755 plot_all/freq.sh create mode 100644 plot_all/freq_opt.gnu create mode 100755 plot_all/freq_opt.sh create mode 100644 plot_all/plot_distance.gnu create mode 100755 plot_all/plot_distance.sh create mode 100644 plot_all/plot_stat.gnu create mode 100755 plot_all/plot_stat.sh create mode 100644 plot_all/plot_stat_opt.gnu create mode 100755 plot_all/plot_stat_opt.sh create mode 100644 plot_all/xe.gnu create mode 100755 plot_all/xe.sh create mode 100644 plot_all/xe_opt.gnu create mode 100755 plot_all/xe_opt.sh diff --git a/F2_cc-pvdz/plot_pes.gnu b/F2_cc-pvdz/plot_pes.gnu index 395c81d..dfe4387 100644 --- a/F2_cc-pvdz/plot_pes.gnu +++ b/F2_cc-pvdz/plot_pes.gnu @@ -86,6 +86,7 @@ set label 20 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana, 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_CISDTQ.dat' w l ls 3 notitle, \ 'pes_s0.dat' w l ls 8 notitle, \ 'pes_s2.dat' w l ls 8 notitle, \ 'pes_s4.dat' w l ls 8 notitle, \ diff --git a/F2_cc-pvdz/xe.gnu b/F2_cc-pvdz/xe.gnu index f512c48..73a280d 100644 --- a/F2_cc-pvdz/xe.gnu +++ b/F2_cc-pvdz/xe.gnu @@ -23,11 +23,11 @@ set mxtics 1 # VIEW 1: set yrange[1.34:1.50] +set ytics 0.02 set format y "%.2f" ################################################################################### ################################################################################### -set ytics 0.02 set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 diff --git a/H8_cc-pvdz/pes_CISDTQ.dat b/H8_cc-pvdz/pes_CISDTQ.dat index d9bd373..e99ed62 100644 --- a/H8_cc-pvdz/pes_CISDTQ.dat +++ b/H8_cc-pvdz/pes_CISDTQ.dat @@ -54,12 +54,12 @@ 5.7 -3.93961604 5.8 -3.94012202 5.9 -3.94060339 -6.0 -3.94106391 -#6.1 -3.93960957 -#6.2 -3.93673111 +6.0 -3.94106391 +6.1 -3.94150395 +6.2 -3.94193508 6.3 -3.94234878 #6.4 -4.03895963 -#6.5 -3.93781661 +6.5 -3.94315183 6.6 -3.94353415 6.7 -3.94390984 6.8 -3.94427435 @@ -67,7 +67,7 @@ 7.0 -3.94498504 7.5 -3.94652098 8.0 -3.94774171 -#8.5 -3.94767783 +8.5 -3.94767121 9.0 -3.94873438 9.5 -3.94935359 10.0 -3.94969371 diff --git a/H8_cc-pvdz/pes_ooCISD.dat b/H8_cc-pvdz/pes_ooCISD.dat index e7790b0..0785e7d 100644 --- a/H8_cc-pvdz/pes_ooCISD.dat +++ b/H8_cc-pvdz/pes_ooCISD.dat @@ -51,3 +51,6 @@ 5.4 -4.00058863 5.5 -3.99962778 5.6 -3.99881039 +5.7 -3.99811604 +5.8 -3.99752949 +5.9 -3.99703282 diff --git a/H8_cc-pvdz/pes_ooCIo1.5.dat b/H8_cc-pvdz/pes_ooCIo1.5.dat index 0ecbbc3..1c44f4e 100644 --- a/H8_cc-pvdz/pes_ooCIo1.5.dat +++ b/H8_cc-pvdz/pes_ooCIo1.5.dat @@ -42,3 +42,24 @@ 4.5 -3.81908266 4.6 -3.80411459 4.7 -3.78982876 +4.8 -3.77619566 +4.9 -3.76318494 +5.0 -3.75076838 +5.1 -3.73891850 +5.2 -3.72755022 +5.3 -3.71676400 +5.4 -3.70647287 +5.5 -3.69673618 +5.6 -3.68789743 +5.7 -3.67834582 +5.8 -3.66982692 +5.9 -3.66170076 +6.0 -3.65395003 +6.1 -3.64655730 +6.2 -3.63950597 +6.3 -3.63278250 +6.4 -3.62637128 +6.5 -3.62025757 +6.6 -3.61442713 +6.7 -3.60886287 +6.8 -3.60356681 diff --git a/H8_cc-pvdz/pes_ooCIo2.5_1.dat b/H8_cc-pvdz/pes_ooCIo2.5_1.dat index 6f29c2e..9a65ff4 100644 --- a/H8_cc-pvdz/pes_ooCIo2.5_1.dat +++ b/H8_cc-pvdz/pes_ooCIo2.5_1.dat @@ -1 +1,3 @@ 1.0 -3.44375043 +1.1 -3.80584264 +1.2 -4.05493740 diff --git a/H8_cc-pvdz/pes_ooCIo2.dat b/H8_cc-pvdz/pes_ooCIo2.dat index 1263c3c..c421f72 100644 --- a/H8_cc-pvdz/pes_ooCIo2.dat +++ b/H8_cc-pvdz/pes_ooCIo2.dat @@ -24,3 +24,50 @@ 2.7 -4.26461423 2.8 -4.23363769 2.9 -4.20336457 +3.0 -4.17400938 +3.1 -4.14572503 +3.2 -4.10746165 +3.3 -4.09274385 +3.4 -4.06815391 +3.5 -4.04482786 +3.6 -4.02276101 +3.7 -4.00192010 +3.8 -3.98224706 +3.9 -3.96368930 +4.0 -3.94619204 +4.1 -3.92969140 +4.2 -3.91412802 +4.3 -3.89944756 +4.4 -3.88558526 +4.5 -3.87248716 +4.6 -3.86010896 +4.7 -3.84840289 +4.8 -3.83732837 +4.9 -3.82683968 +5.0 -3.81690508 +5.1 -3.80749045 +5.2 -3.79856329 +5.3 -3.79009741 +5.4 -3.78206414 +5.5 -3.77443927 +5.6 -3.76719986 +5.7 -3.76032477 +5.8 -3.75379422 +5.9 -3.74759022 +6.0 -3.74169432 +6.1 -3.73609119 +6.2 -3.73076556 +6.3 -3.72570301 +6.4 -3.72089049 +6.5 -3.71631549 +6.6 -3.71196536 +6.7 -3.70782934 +6.8 -3.70389650 +6.9 -3.70015661 +7.0 -3.69660005 +7.5 -3.68125736 +8.0 -3.66927499 +8.5 -3.65985482 +9.0 -3.65237340 +9.5 -3.64635057 +10.0 -3.64142188 diff --git a/HF_cc-pvdz/pes_ooCIo3.dat b/HF_cc-pvdz/pes_ooCIo3.dat index 8404756..82b5c93 100644 --- a/HF_cc-pvdz/pes_ooCIo3.dat +++ b/HF_cc-pvdz/pes_ooCIo3.dat @@ -1,4 +1,5 @@ 0.65 -100.05395002 +0.8 -100.20581641 0.85 -100.22127021 0.9 -100.22731775 0.95 -100.22684695 diff --git a/N2_cc-pvdz/cp_to_manuscript.sh b/N2_cc-pvdz/cp_to_manuscript.sh index 94686a0..2e515a4 100755 --- a/N2_cc-pvdz/cp_to_manuscript.sh +++ b/N2_cc-pvdz/cp_to_manuscript.sh @@ -2,9 +2,12 @@ mol='n2' -path='/home/fabris/ongoing_projects/seniority/Manuscript' +#path='/home/fabris/ongoing_projects/seniority/Manuscript' +path='/home/fabris/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 plot_closeness.pdf $path/${mol}_pes_closeness.pdf +cp freq.pdf $path/${mol}_freq.pdf cp xe.pdf $path/${mol}_xe.pdf diff --git a/NPE/freq.gnu b/NPE/freq.gnu new file mode 100644 index 0000000..9c08c3c --- /dev/null +++ b/NPE/freq.gnu @@ -0,0 +1,150 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.10 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Vibrational frequency (cm^{-1})' at screen 0.03,0.71 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 3 'Vibrational frequency (cm^{-1})' at screen 0.03,0.40 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 4 'Force constant (Hartree/a_{0}^2)' at screen 0.03,0.08 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.35,0.94 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.35,0.63 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.35,0.315 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26' + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + + +set format y "%.0f" + +set xrange[1:1e7] +set xtics 10**2 +set yrange[4000:4700] +set ytics 200 +nel=8 +nel=1 +mass1=1.0078250321 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../HF_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../HF_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../HF_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[600:1200] +set ytics 100 +nel=14 +nel=1 +mass1=18.9984032 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../F2_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../F2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../F2_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[780:900] +set ytics 20 +nel=12 +nel=1 +mass1=14.0156500642 +mass2=14.0156500642 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[2300:2800] +set ytics 100 +nel=10 +nel=1 +mass1=14.003074 +mass2=14.003074 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../N2_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../N2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../N2_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0.58:0.68] +set format y "%.2f" +set ytics 0.02 +nel=4 +nel=1 +plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + '../H4_cc-pvdz/det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + '../H4_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + '../H4_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[1.14:1.30] +set format y "%.2f" +set ytics 0.05 +nel=8 +nel=1 +plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + '../H8_cc-pvdz/det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + '../H8_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + '../H8_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle diff --git a/NPE/freq_opt.gnu b/NPE/freq_opt.gnu new file mode 100644 index 0000000..88de1e7 --- /dev/null +++ b/NPE/freq_opt.gnu @@ -0,0 +1,150 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'freq_opt.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.10 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Vibrational frequency (cm^{-1})' at screen 0.03,0.71 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 3 'Vibrational frequency (cm^{-1})' at screen 0.03,0.40 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 4 'Force constant (Hartree/a_{0}^2)' at screen 0.03,0.08 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.35,0.94 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.35,0.63 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.35,0.315 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26' + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + + +set format y "%.0f" + +set xrange[1:1e7] +set xtics 10**2 +set yrange[4000:4700] +set ytics 200 +nel=8 +nel=1 +mass1=1.0078250321 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../HF_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../HF_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../HF_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[600:1200] +set ytics 100 +nel=14 +nel=1 +mass1=18.9984032 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../F2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../F2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../F2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[780:900] +set ytics 20 +nel=12 +nel=1 +mass1=14.0156500642 +mass2=14.0156500642 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[2300:2800] +set ytics 100 +nel=10 +nel=1 +mass1=14.003074 +mass2=14.003074 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../N2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../N2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../N2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0.58:0.68] +set format y "%.2f" +set ytics 0.02 +nel=4 +nel=1 +plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + '../H4_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + '../H4_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + '../H4_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[1.14:1.30] +set format y "%.2f" +set ytics 0.05 +nel=8 +nel=1 +plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + '../H8_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + '../H8_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + '../H8_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle diff --git a/NPE/plot_distance.gnu b/NPE/plot_distance.gnu new file mode 100644 index 0000000..61c0c27 --- /dev/null +++ b/NPE/plot_distance.gnu @@ -0,0 +1,118 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'plot_distance.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Distance error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0:0.70] +set ytics 0.1 +nel=8 +nel=1 +plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../HF_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../HF_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[0:1.10] +set ytics 0.2 +nel=14 +nel=1 +plot '../F2_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../F2_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../F2_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[0:1.10] +set ytics 0.2 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[0:1.40] +set ytics 0.2 +nel=10 +nel=1 +plot '../N2_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../N2_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../N2_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0:0.60] +set ytics 0.1 +nel=4 +nel=1 +plot '../H4_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../H4_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../H4_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[0:1.20] +set ytics 0.2 +nel=8 +nel=1 +plot '../H8_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../H8_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../H8_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + diff --git a/NPE/plot_stat.gnu b/NPE/plot_stat.gnu new file mode 100644 index 0000000..37de7a4 --- /dev/null +++ b/NPE/plot_stat.gnu @@ -0,0 +1,118 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'plot_stat.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0:0.30] +set ytics 0.1 +nel=8 +nel=1 +plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../HF_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../HF_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[0:0.40] +set ytics 0.1 +nel=14 +nel=1 +plot '../F2_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../F2_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../F2_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[0:0.50] +set ytics 0.1 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[0:1.00] +set ytics 0.2 +nel=10 +nel=1 +plot '../N2_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../N2_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../N2_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0:0.50] +set ytics 0.1 +nel=4 +nel=1 +plot '../H4_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../H4_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../H4_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[0:1.00] +set ytics 0.2 +nel=8 +nel=1 +plot '../H8_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../H8_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../H8_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + diff --git a/NPE/plot_stat_opt.gnu b/NPE/plot_stat_opt.gnu new file mode 100644 index 0000000..e00e8fb --- /dev/null +++ b/NPE/plot_stat_opt.gnu @@ -0,0 +1,118 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'plot_stat_opt.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0:0.30] +set ytics 0.1 +nel=8 +nel=1 +plot '../HF_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../HF_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../HF_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[0:0.40] +set ytics 0.1 +nel=14 +nel=1 +plot '../F2_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../F2_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../F2_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[0:0.50] +set ytics 0.1 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[0:1.00] +set ytics 0.2 +nel=10 +nel=1 +plot '../N2_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../N2_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../N2_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0:0.50] +set ytics 0.1 +nel=4 +nel=1 +plot '../H4_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../H4_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../H4_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[0:1.00] +set ytics 0.2 +nel=8 +nel=1 +plot '../H8_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../H8_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../H8_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + diff --git a/NPE/xe.gnu b/NPE/xe.gnu new file mode 100644 index 0000000..e8437a4 --- /dev/null +++ b/NPE/xe.gnu @@ -0,0 +1,129 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'xe.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.315 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0.89:0.93] +set format y "%.2f" +set ytics 0.01 +nel=8 +nel=1 +plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../HF_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../HF_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../HF_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[1.34:1.50] +set ytics 0.05 +set format y "%.2f" +nel=14 +nel=1 +plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../F2_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../F2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../F2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[2.49:2.57] +set format y "%.2f" +set ytics 0.02 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[1.07:1.13] +set format y "%.2f" +set ytics 0.01 +nel=10 +nel=1 +plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../N2_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../N2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../N2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[1.67:1.71] +set format y "%.2f" +set ytics 0.01 +nel=4 +nel=1 +plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../H4_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../H4_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../H4_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[1.77:1.81] +set format y "%.2f" +set ytics 0.01 +nel=8 +nel=1 +plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../H8_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../H8_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../H8_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle diff --git a/NPE/xe_opt.gnu b/NPE/xe_opt.gnu new file mode 100644 index 0000000..3db3f0b --- /dev/null +++ b/NPE/xe_opt.gnu @@ -0,0 +1,129 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'xe_opt.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.315 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0.89:0.93] +set format y "%.2f" +set ytics 0.01 +nel=8 +nel=1 +plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../HF_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../HF_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../HF_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[1.34:1.50] +set ytics 0.05 +set format y "%.2f" +nel=14 +nel=1 +plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../F2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../F2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../F2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[2.49:2.57] +set format y "%.2f" +set ytics 0.02 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[1.07:1.13] +set format y "%.2f" +set ytics 0.01 +nel=10 +nel=1 +plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../N2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../N2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../N2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[1.67:1.71] +set format y "%.2f" +set ytics 0.01 +nel=4 +nel=1 +plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../H4_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../H4_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../H4_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[1.77:1.81] +set format y "%.2f" +set ytics 0.01 +nel=8 +nel=1 +plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../H8_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../H8_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../H8_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle diff --git a/ethylene_cc-pvdz/pes_ooCIo2.5.dat b/ethylene_cc-pvdz/pes_ooCIo2.5.dat index 1cb01ea..6a5fd90 100644 --- a/ethylene_cc-pvdz/pes_ooCIo2.5.dat +++ b/ethylene_cc-pvdz/pes_ooCIo2.5.dat @@ -5,3 +5,4 @@ 2.52053 -78.32771016 2.6 -78.32672973 2.7 -78.32073233 +2.8 -78.31078294 diff --git a/ethylene_cc-pvdz/pes_ooCIo2.dat b/ethylene_cc-pvdz/pes_ooCIo2.dat index 982c8cc..9fe743a 100644 --- a/ethylene_cc-pvdz/pes_ooCIo2.dat +++ b/ethylene_cc-pvdz/pes_ooCIo2.dat @@ -17,3 +17,7 @@ 3.0 -78.27648526 3.1 -78.25993892 3.2 -78.24261516 +3.3 -78.22491713 +3.4 -78.20721514 +3.5 -78.18963614 +3.6 -78.17241340 diff --git a/plot_all/freq.gnu b/plot_all/freq.gnu new file mode 100644 index 0000000..9c08c3c --- /dev/null +++ b/plot_all/freq.gnu @@ -0,0 +1,150 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.10 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Vibrational frequency (cm^{-1})' at screen 0.03,0.71 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 3 'Vibrational frequency (cm^{-1})' at screen 0.03,0.40 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 4 'Force constant (Hartree/a_{0}^2)' at screen 0.03,0.08 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.35,0.94 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.35,0.63 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.35,0.315 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26' + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + + +set format y "%.0f" + +set xrange[1:1e7] +set xtics 10**2 +set yrange[4000:4700] +set ytics 200 +nel=8 +nel=1 +mass1=1.0078250321 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../HF_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../HF_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../HF_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[600:1200] +set ytics 100 +nel=14 +nel=1 +mass1=18.9984032 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../F2_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../F2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../F2_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[780:900] +set ytics 20 +nel=12 +nel=1 +mass1=14.0156500642 +mass2=14.0156500642 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[2300:2800] +set ytics 100 +nel=10 +nel=1 +mass1=14.003074 +mass2=14.003074 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../N2_cc-pvdz/det_aD_CI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../N2_cc-pvdz/det_aD_CIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../N2_cc-pvdz/det_aD_CIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0.58:0.68] +set format y "%.2f" +set ytics 0.02 +nel=4 +nel=1 +plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + '../H4_cc-pvdz/det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + '../H4_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + '../H4_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[1.14:1.30] +set format y "%.2f" +set ytics 0.05 +nel=8 +nel=1 +plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + '../H8_cc-pvdz/det_aD_CI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + '../H8_cc-pvdz/det_aD_CIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + '../H8_cc-pvdz/det_aD_CIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle diff --git a/plot_all/freq.sh b/plot_all/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/plot_all/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/plot_all/freq_opt.gnu b/plot_all/freq_opt.gnu new file mode 100644 index 0000000..88de1e7 --- /dev/null +++ b/plot_all/freq_opt.gnu @@ -0,0 +1,150 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'freq_opt.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.10 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Vibrational frequency (cm^{-1})' at screen 0.03,0.71 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 3 'Vibrational frequency (cm^{-1})' at screen 0.03,0.40 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 4 'Force constant (Hartree/a_{0}^2)' at screen 0.03,0.08 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.35,0.94 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.35,0.63 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.35,0.315 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26' + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + + +set format y "%.0f" + +set xrange[1:1e7] +set xtics 10**2 +set yrange[4000:4700] +set ytics 200 +nel=8 +nel=1 +mass1=1.0078250321 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../HF_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../HF_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../HF_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../HF_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[600:1200] +set ytics 100 +nel=14 +nel=1 +mass1=18.9984032 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../F2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../F2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../F2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../F2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[780:900] +set ytics 20 +nel=12 +nel=1 +mass1=14.0156500642 +mass2=14.0156500642 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../ethylene_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[2300:2800] +set ytics 100 +nel=10 +nel=1 +mass1=14.003074 +mass2=14.003074 +mu=mass1*mass2/(mass1+mass2)*amu +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 +plot '../N2_cc-pvdz/det_aD_FCI.dat' u 2:(sqrt(2*$5)*$3*fac) w l ls 2 notitle, \ + '../N2_cc-pvdz/det_aD_ooCI.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 3 notitle, \ + '../N2_cc-pvdz/det_aD_ooCIs.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 8 notitle, \ + '../N2_cc-pvdz/det_aD_ooCIo.dat' u 1:(sqrt(2*$5)*$3*fac) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0.58:0.68] +set format y "%.2f" +set ytics 0.02 +nel=4 +nel=1 +plot '../H4_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + '../H4_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + '../H4_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + '../H4_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[1.14:1.30] +set format y "%.2f" +set ytics 0.05 +nel=8 +nel=1 +plot '../H8_cc-pvdz/det_aD_FCI.dat' u 2:(2*$3*$3*$5) w l ls 2 notitle, \ + '../H8_cc-pvdz/det_aD_ooCI.dat' u 1:(2*$3*$3*$5) w lp ls 3 notitle, \ + '../H8_cc-pvdz/det_aD_ooCIs.dat' u 1:(2*$3*$3*$5) w lp ls 8 notitle, \ + '../H8_cc-pvdz/det_aD_ooCIo.dat' u 1:(2*$3*$3*$5) w lp ls 4 notitle diff --git a/plot_all/freq_opt.sh b/plot_all/freq_opt.sh new file mode 100755 index 0000000..ab6f6ef --- /dev/null +++ b/plot_all/freq_opt.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq_opt.gnu +epspdf freq_opt.eps +okular freq_opt.pdf diff --git a/plot_all/plot_distance.gnu b/plot_all/plot_distance.gnu new file mode 100644 index 0000000..61c0c27 --- /dev/null +++ b/plot_all/plot_distance.gnu @@ -0,0 +1,118 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'plot_distance.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Distance error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0:0.70] +set ytics 0.1 +nel=8 +nel=1 +plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../HF_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../HF_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[0:1.10] +set ytics 0.2 +nel=14 +nel=1 +plot '../F2_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../F2_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../F2_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[0:1.10] +set ytics 0.2 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[0:1.40] +set ytics 0.2 +nel=10 +nel=1 +plot '../N2_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../N2_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../N2_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0:0.60] +set ytics 0.1 +nel=4 +nel=1 +plot '../H4_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../H4_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../H4_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[0:1.20] +set ytics 0.2 +nel=8 +nel=1 +plot '../H8_cc-pvdz/stat_CI.dat' u ($3):($5/nel) w lp ls 3 notitle, \ + '../H8_cc-pvdz/stat_CIs.dat' u ($3):($5/nel) w lp ls 8 notitle, \ + '../H8_cc-pvdz/stat_CIo.dat' u ($3):($5/nel) w lp ls 4 notitle + diff --git a/plot_all/plot_distance.sh b/plot_all/plot_distance.sh new file mode 100755 index 0000000..347209d --- /dev/null +++ b/plot_all/plot_distance.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_distance.gnu +epspdf plot_distance.eps +okular plot_distance.pdf diff --git a/plot_all/plot_stat.gnu b/plot_all/plot_stat.gnu new file mode 100644 index 0000000..37de7a4 --- /dev/null +++ b/plot_all/plot_stat.gnu @@ -0,0 +1,118 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'plot_stat.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0:0.30] +set ytics 0.1 +nel=8 +nel=1 +plot '../HF_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../HF_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../HF_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[0:0.40] +set ytics 0.1 +nel=14 +nel=1 +plot '../F2_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../F2_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../F2_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[0:0.50] +set ytics 0.1 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[0:1.00] +set ytics 0.2 +nel=10 +nel=1 +plot '../N2_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../N2_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../N2_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0:0.50] +set ytics 0.1 +nel=4 +nel=1 +plot '../H4_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../H4_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../H4_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[0:1.00] +set ytics 0.2 +nel=8 +nel=1 +plot '../H8_cc-pvdz/stat_CI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../H8_cc-pvdz/stat_CIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../H8_cc-pvdz/stat_CIo.dat' u ($3):($4/nel) w lp ls 4 notitle + diff --git a/plot_all/plot_stat.sh b/plot_all/plot_stat.sh new file mode 100755 index 0000000..a8514cc --- /dev/null +++ b/plot_all/plot_stat.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_stat.gnu +epspdf plot_stat.eps +okular plot_stat.pdf diff --git a/plot_all/plot_stat_opt.gnu b/plot_all/plot_stat_opt.gnu new file mode 100644 index 0000000..e00e8fb --- /dev/null +++ b/plot_all/plot_stat_opt.gnu @@ -0,0 +1,118 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'plot_stat_opt.eps' + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Nonparallelity error (Hartree)' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.93 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.93 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.62 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.62 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.31 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.31 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0:0.30] +set ytics 0.1 +nel=8 +nel=1 +plot '../HF_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../HF_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../HF_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[0:0.40] +set ytics 0.1 +nel=14 +nel=1 +plot '../F2_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../F2_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../F2_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[0:0.50] +set ytics 0.1 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[0:1.00] +set ytics 0.2 +nel=10 +nel=1 +plot '../N2_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../N2_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../N2_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[0:0.50] +set ytics 0.1 +nel=4 +nel=1 +plot '../H4_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../H4_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../H4_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[0:1.00] +set ytics 0.2 +nel=8 +nel=1 +plot '../H8_cc-pvdz/stat_ooCI.dat' u ($3):($4/nel) w lp ls 3 notitle, \ + '../H8_cc-pvdz/stat_ooCIs.dat' u ($3):($4/nel) w lp ls 8 notitle, \ + '../H8_cc-pvdz/stat_ooCIo.dat' u ($3):($4/nel) w lp ls 4 notitle + diff --git a/plot_all/plot_stat_opt.sh b/plot_all/plot_stat_opt.sh new file mode 100755 index 0000000..c6d516c --- /dev/null +++ b/plot_all/plot_stat_opt.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot plot_stat_opt.gnu +epspdf plot_stat_opt.eps +okular plot_stat_opt.pdf diff --git a/plot_all/xe.gnu b/plot_all/xe.gnu new file mode 100644 index 0000000..e8437a4 --- /dev/null +++ b/plot_all/xe.gnu @@ -0,0 +1,129 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'xe.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.315 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0.89:0.93] +set format y "%.2f" +set ytics 0.01 +nel=8 +nel=1 +plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../HF_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../HF_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../HF_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[1.34:1.50] +set ytics 0.05 +set format y "%.2f" +nel=14 +nel=1 +plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../F2_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../F2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../F2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[2.49:2.57] +set format y "%.2f" +set ytics 0.02 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[1.07:1.13] +set format y "%.2f" +set ytics 0.01 +nel=10 +nel=1 +plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../N2_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../N2_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../N2_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[1.67:1.71] +set format y "%.2f" +set ytics 0.01 +nel=4 +nel=1 +plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../H4_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../H4_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../H4_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[1.77:1.81] +set format y "%.2f" +set ytics 0.01 +nel=8 +nel=1 +plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../H8_cc-pvdz/det_xe_CI.dat' u 1:3 w lp ls 3 notitle, \ + '../H8_cc-pvdz/det_xe_CIs.dat' u 1:3 w lp ls 8 notitle, \ + '../H8_cc-pvdz/det_xe_CIo.dat' u 1:3 w lp ls 4 notitle diff --git a/plot_all/xe.sh b/plot_all/xe.sh new file mode 100755 index 0000000..2896546 --- /dev/null +++ b/plot_all/xe.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot xe.gnu +epspdf xe.eps +okular xe.pdf diff --git a/plot_all/xe_opt.gnu b/plot_all/xe_opt.gnu new file mode 100644 index 0000000..3db3f0b --- /dev/null +++ b/plot_all/xe_opt.gnu @@ -0,0 +1,129 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +set terminal postscript eps size 5.3,7.3 enhanced color \ + font 'Helvetica,22' linewidth 2 +set output 'xe_opt.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +#set yrange[1e-2:1] +#set logscale y +#set format y "10^{%T}" +#set yrange[0:1] + +set xrange[1:1e9] +set logscale x +set format x "10^{%T}" + +################################################################################### +################################################################################### + +set xtics 10**3 +set mxtics 1 + +#set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.13 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.97 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.09 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.09 +if (!exists("MP_yGAP")) MP_yGAP = 0.07 + +set multiplot layout 3,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 2 dt 1 lw 1.5 linecolor rgb "black" +set style line 3 dt 1 lw 1.5 linecolor rgb "light-red" pt 13 ps 1.5 +set style line 4 dt 1 lw 1.5 linecolor rgb "sea-green" pt 13 ps 1.5 +set style line 8 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 13 ps 1.5 +set style line 13 dt 1 lw 1.5 linecolor rgb "light-red" pt 7 ps 1.5 +set style line 14 dt 1 lw 1.5 linecolor rgb "sea-green" pt 7 ps 1.5 +set style line 18 dt 1 lw 1.5 linecolor rgb "medium-blue" pt 7 ps 1.5 + +set label 1 'Number of determinants' at screen 0.40,0.03 tc ls 2 #font 'Verdana,20' +set label 2 'Equilibrium geometry ({\305})' at screen 0.03,0.35 rotate by 90 tc ls 2 #font 'Verdana,20' +set label 11 'HF' at screen 0.34,0.94 tc ls 2 font 'Helvetica,26' +set label 12 'F_2' at screen 0.79,0.94 tc ls 2 font 'Helvetica,26' +set label 13 'ethylene' at screen 0.34,0.63 tc ls 2 font 'Helvetica,26' +set label 14 'N_2' at screen 0.79,0.63 tc ls 2 font 'Helvetica,26' +set label 15 'H_4' at screen 0.34,0.315 tc ls 2 font 'Helvetica,26' +set label 16 'H_8' at screen 0.79,0.315 tc ls 2 font 'Helvetica,26' + +set format y "%.1f" + +set xrange[1:1e7] +set xtics 10**2 +set yrange[0.89:0.93] +set format y "%.2f" +set ytics 0.01 +nel=8 +nel=1 +plot '../HF_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../HF_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../HF_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../HF_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle +unset ylabel +unset label + +set xrange[1:1e10] +set yrange[1.34:1.50] +set ytics 0.05 +set format y "%.2f" +nel=14 +nel=1 +plot '../F2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../F2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../F2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../F2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e11] +#set xtics 10**3 +set yrange[2.49:2.57] +set format y "%.2f" +set ytics 0.02 +nel=12 +nel=1 +plot '../ethylene_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../ethylene_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e9] +set yrange[1.07:1.13] +set format y "%.2f" +set ytics 0.01 +nel=10 +nel=1 +plot '../N2_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../N2_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../N2_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../N2_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e5] +#set xtics 10**2 +set yrange[1.67:1.71] +set format y "%.2f" +set ytics 0.01 +nel=4 +nel=1 +plot '../H4_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../H4_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../H4_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../H4_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle + +set xrange[1:1e9] +#set xtics 10**3 +set yrange[1.77:1.81] +set format y "%.2f" +set ytics 0.01 +nel=8 +nel=1 +plot '../H8_cc-pvdz/det_xe_FCI.dat' u 2:3 w l ls 2 notitle, \ + '../H8_cc-pvdz/det_xe_ooCI.dat' u 1:3 w lp ls 3 notitle, \ + '../H8_cc-pvdz/det_xe_ooCIs.dat' u 1:3 w lp ls 8 notitle, \ + '../H8_cc-pvdz/det_xe_ooCIo.dat' u 1:3 w lp ls 4 notitle diff --git a/plot_all/xe_opt.sh b/plot_all/xe_opt.sh new file mode 100755 index 0000000..4a862a4 --- /dev/null +++ b/plot_all/xe_opt.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot xe_opt.gnu +epspdf xe_opt.eps +okular xe_opt.pdf