From 9c02fb82158e3df9dbd2a0b484ed40d7f6a7d99a Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 27 May 2019 15:30:45 +0200 Subject: [PATCH] added data for N2 --- Data/N2/${atom}2_${basis}_PBE_on_top_den.eps | 0 Data/N2/N2_dz_LDA.eps | 923 ++++++++++++++++ Data/N2/N2_dz_PBE.eps | 912 ++++++++++++++++ Data/N2/N2_dz_PBE_on_top.eps | 937 ++++++++++++++++ Data/N2/N2_dz_PBE_on_top_den.eps | 965 +++++++++++++++++ Data/N2/N2_dz_PBE_on_top_den_vs_exact.eps | 643 +++++++++++ Data/N2/N2_tz_LDA.eps | 1009 +++++++++++++++++ Data/N2/N2_tz_PBE.eps | 997 +++++++++++++++++ Data/N2/N2_tz_PBE_on_top.eps | 1023 ++++++++++++++++++ Data/N2/N2_tz_PBE_on_top_den.eps | 1015 +++++++++++++++++ Data/N2/N2_tz_PBE_on_top_den_recap.eps | 705 ++++++++++++ Data/N2/N2_tz_PBE_on_top_den_vs_exact.eps | 647 +++++++++++ Data/N2/data_N2_avdz_cas66 | 49 + Data/N2/data_N2_avdz_cas66_truncated | 50 + Data/N2/data_N2_avtz_cas66 | 53 + Data/N2/exact-N2 | 11 + Data/N2/plot.plt | 8 + Data/N2/plot_data.sh | 51 + Data/N2/plot_data_mix.sh | 34 + Data/N2/plot_data_recap.sh | 30 + Data/N2/plot_data_truncated.sh | 30 + Data/N2/plot_truncated.plt | 25 + Data/N2/pouet | 52 + 23 files changed, 10169 insertions(+) create mode 100644 Data/N2/${atom}2_${basis}_PBE_on_top_den.eps create mode 100644 Data/N2/N2_dz_LDA.eps create mode 100644 Data/N2/N2_dz_PBE.eps create mode 100644 Data/N2/N2_dz_PBE_on_top.eps create mode 100644 Data/N2/N2_dz_PBE_on_top_den.eps create mode 100644 Data/N2/N2_dz_PBE_on_top_den_vs_exact.eps create mode 100644 Data/N2/N2_tz_LDA.eps create mode 100644 Data/N2/N2_tz_PBE.eps create mode 100644 Data/N2/N2_tz_PBE_on_top.eps create mode 100644 Data/N2/N2_tz_PBE_on_top_den.eps create mode 100644 Data/N2/N2_tz_PBE_on_top_den_recap.eps create mode 100644 Data/N2/N2_tz_PBE_on_top_den_vs_exact.eps create mode 100644 Data/N2/data_N2_avdz_cas66 create mode 100644 Data/N2/data_N2_avdz_cas66_truncated create mode 100644 Data/N2/data_N2_avtz_cas66 create mode 100644 Data/N2/exact-N2 create mode 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-109.24422429 -0.0049 -109.24419033 -0.0335593526 -0.0309347162 -0.0336056112 -0.0327440731 +1.50 -0.0042 -109.21944030 -0.0057 -109.21944737 -0.0333122252 -0.0306287897 -0.0329707698 -0.0321123908 +1.55 -0.0044 -109.19598586 -0.0060 -109.19596161 -0.0330978723 -0.0303689229 -0.0323262086 -0.0314708118 +1.60 -0.0048 -109.17415727 -0.0065 -109.17416731 -0.0329128491 -0.0301498823 -0.0316633162 -0.0308110915 +1.65 -0.0051 -109.15424502 -0.0069 -109.15422197 -0.0327542440 -0.0299673052 -0.0309785785 -0.0301300150 +1.70 -0.0054 -109.13586583 -0.0073 -109.13598682 -0.0326195079 -0.0298175962 -0.0302754012 -0.0294311868 +1.75 -0.0054 -109.11979424 -0.0074 -109.11983961 -0.0325061147 -0.0296974278 -0.0295653513 -0.0287262214 +1.80 -0.0057 -109.10561946 -0.0077 -109.10566657 -0.0324120805 -0.0296044913 -0.0288665076 -0.0280330672 +1.85 -0.0057 -109.09344160 -0.0076 -109.09340497 -0.0323363804 -0.0295380067 -0.0282003184 -0.0273728746 +1.90 -0.0081 -109.08310604 -0.0108 -109.08303822 -0.0322798218 -0.0295000990 -0.0275867519 -0.0267652186 +1.95 -0.0083 -109.07427259 -0.0110 -109.07430377 -0.0322464851 -0.0294983689 -0.0270401740 -0.0262240662 +2.00 -0.0085 -109.06712882 -0.0113 -109.06701825 -0.0322469851 -0.0295513117 -0.0265690685 -0.0257575035 +2.05 -0.0081 -109.06106635 -0.0107 -109.06119831 -0.0323076207 -0.0296869321 -0.0261803482 -0.0253715232 +2.10 -0.0089 -109.05628605 -0.0116 -109.05632740 -0.0324688601 -0.0298684302 -0.0259718073 -0.0251221158 +2.15 -0.0088 -109.05225671 -0.0116 -109.05236507 -0.0323179080 -0.0297217920 -0.0256400080 -0.0248099254 +2.20 -0.0084 -109.04932619 -0.0113 -109.04926165 -0.0322774242 -0.0297032743 -0.0254105597 -0.0245794748 +2.25 -0.0085 -109.04682084 -0.0115 -109.04681352 -0.0322154482 -0.0296389901 -0.0252266456 -0.0243952854 +2.30 -0.0078 -109.04470892 -0.0103 -109.04473382 -0.0322607649 -0.0296677583 -0.0251454259 -0.0242828850 +2.35 -0.0079 -109.04299500 -0.0108 -109.04314177 -0.0321444253 -0.0295317810 -0.0249975448 -0.0241370144 +2.40 -0.0070 -109.04167633 -0.0100 -109.04187480 -0.0319952836 -0.0293859779 -0.0247812563 -0.0239698424 +2.45 -0.0075 -109.04081595 -0.0100 -109.04067372 -0.0319976979 -0.0294015528 -0.0247118416 -0.0238929881 +2.50 -0.0070 -109.03976479 -0.0094 -109.03975396 -0.0319794046 -0.0293751921 -0.0246603749 -0.0238340392 +2.55 -0.0074 -109.03890959 -0.0099 -109.03905998 -0.0318209568 -0.0292023620 -0.0245385173 -0.0237397961 +2.60 -0.0103 -109.03834319 -0.0135 -109.03839627 -0.0318206285 -0.0292065838 -0.0244942071 -0.0236953340 +2.65 -0.0102 -109.03810252 -0.0133 -109.03796075 -0.0318215597 -0.0292113627 -0.0244581979 -0.0236591310 +2.70 -0.0097 -109.03737461 -0.0126 -109.03748304 -0.0318238211 -0.0292168965 -0.0244291640 -0.0236298602 +2.75 -0.0095 -109.03704306 -0.0124 -109.03719247 -0.0318271053 -0.0292229457 -0.0244058223 -0.0236062500 +2.80 -0.0087 -109.03701992 -0.0114 -109.03696038 -0.0318313556 -0.0292295332 -0.0243872900 -0.0235874194 +2.85 -0.0092 -109.03669821 -0.0120 -109.03668933 -0.0318363663 -0.0292365189 -0.0243727172 -0.0235725260 +2.90 -0.0091 -109.03639470 -0.0120 -109.03640351 -0.0318420452 -0.0292438503 -0.0243614688 -0.0235609386 +2.95 -0.0089 -109.03633361 -0.0117 -109.03631287 -0.0318480513 -0.0292512315 -0.0243528127 -0.0235519369 +3.00 -0.0085 -109.03597319 -0.0112 -109.03604843 -0.0318544474 -0.0292587503 -0.0243464227 -0.0235451948 +3.20 -0.0111 -109.03548140 -0.0146 -109.03552307 -0.0318805181 -0.0292875220 -0.0243352762 -0.0235326816 +3.40 -0.0079 -109.03521609 -0.0105 -109.03519667 -0.0319036036 -0.0293113326 -0.0243358694 -0.0235321180 +3.60 -0.0066 -109.03495810 -0.0089 -109.03494743 -0.0319213669 -0.0293288311 -0.0243398045 -0.0235351910 +3.80 -0.0067 -109.03484775 -0.0090 -109.03476633 -0.0319338567 -0.0293406199 -0.0243438127 -0.0235386220 +4.00 -0.0067 -109.03471243 -0.0089 -109.03466495 -0.0319422905 -0.0293482949 -0.0243470179 -0.0235414649 +# -109.03390852 -109.16828545 -109.1753320 -109.16173342 -109.14432068 diff --git a/Data/N2/exact-N2 b/Data/N2/exact-N2 new file mode 100644 index 0000000..80ee1dc --- /dev/null +++ b/Data/N2/exact-N2 @@ -0,0 +1,11 @@ + 1.60 -109.1967 + 1.75 -109.4116 + 1.90 -109.5060 + 2.075 -109.5340 + 2.25 -109.5156 + 2.75 -109.3875 + 3.50 -109.2457 + 4.00 -109.2051 + 5.00 -109.1781 + 7.00 -109.1704 + 10.00 -109.1698 diff --git a/Data/N2/plot.plt b/Data/N2/plot.plt new file mode 100644 index 0000000..145ed7d --- /dev/null +++ b/Data/N2/plot.plt @@ -0,0 +1,8 @@ + +set yrange [:0.1] +plot "data_N2_avdz_cas66" u 1:($3 - -108.9739012) w l lw 3 title "FCI dz", "" u 1:($3+$9 --109.02120186 ) w l lw 3 title "FCI dz +PBE on top / density" +replot "data_N2_avtz_cas66" u 1:($3 - -109.03390852) w l lw 3 title "FCI tz", "" u 1:($3+$9 --109.057425162 ) w l lw 3 title "FCI+PBE tz on top / density" , 'exact-N2' u ($1 * 0.529177):($2 - -109.1698) w l lw 3 smooth csplines title "Exact spline", 'exact-N2' u ($1 * 0.529177):($2 - -109.1698) w p ps 0.5 notitle +set term eps +set output "N2_tz_PBE_on_top_den_recap.eps" +replot + diff --git a/Data/N2/plot_data.sh b/Data/N2/plot_data.sh new file mode 100755 index 0000000..793eab1 --- /dev/null +++ b/Data/N2/plot_data.sh @@ -0,0 +1,51 @@ +#!/bin/bash + +basis=dz +atom=N + + FCI=-108.9739012 + FCI_LDA=-109.02698261 + FCI_PBE=-109.02004929 + FCI_PBEont=-109.02337969 + FCI_PBEontden=-109.02120186 + +#FCI=-109.03390852 +#FCI_LDA=-109.05776664519999 +#FCI_PBE=-109.0534328248 +#FCI_PBEont=-109.05786915259999 +#FCI_PBEontden=-109.057425162 + + exact=-109.1698 + + +cat < plot.plt +plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA", $FCI_LDA w l lw 3 title "2*(FCI ${atom} + LDA)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline" +set term eps +set output "${atom}2_${basis}_LDA.eps" +replot + +plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE", $FCI_PBE w l lw 3 title "2*(FCI ${atom} + PBE)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline" +set term eps +set output "${atom}2_${basis}_PBE.eps" +replot + +plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top", $FCI_PBEont w l lw 3 title "2*(FCI ${atom} + PBE on top)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline" +set term eps +set output "${atom}2_${basis}_PBE_on_top.eps" +replot + + +plot "data_${atom}2_av${basis}_cas66" u 1:3 w l lw 3 title "FCI", $FCI w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top / density", $FCI_PBEontden w l lw 3 title "2*(FCI ${atom} + PBE on top / density)", 'exact-${atom}2' u (\$1 * 0.529177):2 w l lw 3 smooth csplines title "Exact spline" +set term eps +set output "${atom}2_${basis}_PBE_on_top_den.eps" +replot + +set yrange [:0.1] +plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI+PBE on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle +set term eps +set output "${atom}2_${basis}_PBE_on_top_den_vs_exact.eps" +replot + +EOF + +gnuplot plot.plt diff --git a/Data/N2/plot_data_mix.sh b/Data/N2/plot_data_mix.sh new file mode 100755 index 0000000..a074bee --- /dev/null +++ b/Data/N2/plot_data_mix.sh @@ -0,0 +1,34 @@ +#!/bin/bash + +basis=DZ +atom=N + +cat < plot_truncated.plt +#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS ${atom} + LDA)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA", -109.02698261 w l lw 3 title "2*(FCI ${atom} + LDA)" +plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$6) w l lw 3 title "FCI+LDA" +set term eps +set output "${atom}2_${basis}_LDA_tot.eps" +replot + +#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS ${atom} + PBE)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE", -109.02004929 w l lw 3 title "2*(FCI ${atom} + PBE)" +plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$7) w l lw 3 title "FCI+PBE" +set term eps +set output "${atom}2_${basis}_PBE_tot.eps" +replot + +#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top", -109.02337969 w l lw 3 title "2*(FCI ${atom} + PBE on top)" +plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$8) w l lw 3 title "FCI+PBE on top" +set term eps +set output "${atom}2_${basis}_PBE_on_top_tot.eps" +replot + + +#plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS ${atom} + PBE on top)", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*${atom} FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top", -109.02120186 w l lw 3 title "2*(FCI ${atom} + PBE on top)" +plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", "data_${atom}2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:(\$3+\$9) w l lw 3 title "FCI+PBE on top" +set term eps +set output "${atom}2_${basis}_PBE_on_top_den_tot.eps" +replot + +EOF + +gnuplot plot_truncated.plt diff --git a/Data/N2/plot_data_recap.sh b/Data/N2/plot_data_recap.sh new file mode 100755 index 0000000..56fc9a3 --- /dev/null +++ b/Data/N2/plot_data_recap.sh @@ -0,0 +1,30 @@ +basis=dz +atom=N + + FCI=-108.9739012 + FCI_LDA=-109.02698261 + FCI_PBE=-109.02004929 + FCI_PBEont=-109.02337969 + FCI_PBEontden=-109.02120186 + + tFCI=-109.03390852 + tFCI_LDA=-109.05776664519999 + tFCI_PBE=-109.0534328248 + tFCI_PBEont=-109.05786915259999 + tFCI_PBEontden=-109.057425162 + + exact=-109.1698 + + +cat < plot.plt + +set yrange [:0.1] +plot "data_${atom}2_av${basis}_cas66" u 1:(\$3 - $FCI) w l lw 3 title "FCI dz", "" u 1:(\$3+\$9 -$FCI_PBEontden ) w l lw 3 title "FCI dz +PBE on top / density" +replot "data_${atom}2_avtz_cas66" u 1:(\$3 - $tFCI) w l lw 3 title "FCI tz", "" u 1:(\$3+\$9 -$tFCI_PBEontden ) w l lw 3 title "FCI+PBE tz on top / density" , 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w l lw 3 smooth csplines title "Exact spline", 'exact-${atom}2' u (\$1 * 0.529177):(\$2 - $exact) w p ps 0.5 notitle +set term eps +set output "${atom}2_tz_PBE_on_top_den_recap.eps" +replot + +EOF + +gnuplot plot.plt diff --git a/Data/N2/plot_data_truncated.sh b/Data/N2/plot_data_truncated.sh new file mode 100755 index 0000000..7058077 --- /dev/null +++ b/Data/N2/plot_data_truncated.sh @@ -0,0 +1,30 @@ +#!/bin/bash + +basis=DZ +atom=N + +cat < plot_truncated.plt +plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS ${atom} + LDA)" +set term eps +set output "${atom}2_${basis}_LDA_truncated.eps" +replot + +plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS ${atom} + PBE)" +set term eps +set output "${atom}2_${basis}_PBE_truncated.eps" +replot + +plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS ${atom} + PBE on top)" +set term eps +set output "${atom}2_${basis}_PBE_on_top_truncated.eps" +replot + + +plot "data_${atom}2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*${atom} CAS", "" u 1:(\$2+\$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS ${atom} + PBE on top)" +set term eps +set output "${atom}2_${basis}_PBE_on_top_den_truncated.eps" +replot + +EOF + +gnuplot plot_truncated.plt diff --git a/Data/N2/plot_truncated.plt b/Data/N2/plot_truncated.plt new file mode 100644 index 0000000..badd593 --- /dev/null +++ b/Data/N2/plot_truncated.plt @@ -0,0 +1,25 @@ +#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$3) w l lw 3 title "CAS+LDA", -108.91410101 w l lw 3 title "2*(CAS N + LDA)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$6) w l lw 3 title "FCI+LDA", -109.02698261 w l lw 3 title "2*(FCI N + LDA)" +plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$3) w l lw 3 title "CAS+LDA", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$6) w l lw 3 title "FCI+LDA" +set term eps +set output "N2_DZ_LDA_tot.eps" +replot + +#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$4) w l lw 3 title "CAS+PBE", -108.92104742 w l lw 3 title "2*(CAS N + PBE)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$7) w l lw 3 title "FCI+PBE", -109.02004929 w l lw 3 title "2*(FCI N + PBE)" +plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$4) w l lw 3 title "CAS+PBE", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$7) w l lw 3 title "FCI+PBE" +set term eps +set output "N2_DZ_PBE_tot.eps" +replot + +#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$5) w l lw 3 title "CAS+PBE on top", -108.90744369 w l lw 3 title "2*(CAS N + PBE on top)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$8) w l lw 3 title "FCI+PBE on top", -109.02337969 w l lw 3 title "2*(FCI N + PBE on top)" +plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$5) w l lw 3 title "CAS+PBE on top", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$8) w l lw 3 title "FCI+PBE on top" +set term eps +set output "N2_DZ_PBE_on_top_tot.eps" +replot + + +#plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", -108.7797414 w l lw 3 title "2*N CAS", "" u 1:($2+$6) w l lw 3 title "CAS+PBE on top", -108.89009886 w l lw 3 title "2*(CAS N + PBE on top)", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", -108.9739012 w l lw 3 title "2*N FCI", "" u 1:($3+$9) w l lw 3 title "FCI+PBE on top", -109.02120186 w l lw 3 title "2*(FCI N + PBE on top)" +plot "data_N2_avdz_cas66_truncated" u 1:2 w l lw 3 title "CAS", "" u 1:($2+$6) w l lw 3 title "CAS+PBE on top", "data_N2_avdz_cas66" u 1:3 w l lw 3 title "FCI", "" u 1:($3+$9) w l lw 3 title "FCI+PBE on top" +set term eps +set output "N2_DZ_PBE_on_top_den_tot.eps" +replot + diff --git a/Data/N2/pouet b/Data/N2/pouet new file mode 100644 index 0000000..c7c0a70 --- /dev/null +++ b/Data/N2/pouet @@ -0,0 +1,52 @@ +0.75 -0.0014 -108.53459535 -0.0019 -108.53460076 +0.80 -0.0016 -108.84331347 -0.0023 -108.84331774 +0.85 -0.0018 -109.05628621 -0.0025 -109.05625910 +0.90 -0.0019 -109.19918120 -0.0026 -109.19915137 +0.95 -0.0020 -109.29095139 -0.0029 -109.29094214 +1.00 -0.0021 -109.34567037 -0.0030 -109.34562779 +1.05 -0.0025 -109.37357731 -0.0035 -109.37354247 +1.10 -0.0071 -109.38241439 -0.0092 -109.38253277 +1.15 -0.0026 -109.37777274 -0.0037 -109.37778038 +1.20 -0.0027 -109.36404978 -0.0037 -109.36404495 +1.25 -0.0029 -109.34438930 -0.0041 -109.34435136 +1.30 -0.0029 -109.32105758 -0.0040 -109.32101825 +1.35 -0.0031 -109.29578120 -0.0044 -109.29578721 +1.40 -0.0036 -109.26988028 -0.0051 -109.26983824 +1.45 -0.0036 -109.24422429 -0.0049 -109.24419033 +1.50 -0.0042 -109.21944030 -0.0057 -109.21944737 +1.55 -0.0044 -109.19598586 -0.0060 -109.19596161 +1.60 -0.0048 -109.17415727 -0.0065 -109.17416731 +1.65 -0.0051 -109.15424502 -0.0069 -109.15422197 +1.70 -0.0054 -109.13586583 -0.0073 -109.13598682 +1.75 -0.0054 -109.11979424 -0.0074 -109.11983961 +1.80 -0.0057 -109.10561946 -0.0077 -109.10566657 +1.85 -0.0057 -109.09344160 -0.0076 -109.09340497 +1.90 -0.0081 -109.08310604 -0.0108 -109.08303822 +1.95 -0.0083 -109.07427259 -0.0110 -109.07430377 +2.00 -0.0085 -109.06712882 -0.0113 -109.06701825 +2.05 -0.0081 -109.06106635 -0.0107 -109.06119831 +2.10 -0.0089 -109.05628605 -0.0116 -109.05632740 +2.15 -0.0088 -109.05225671 -0.0116 -109.05236507 +2.20 -0.0084 -109.04932619 -0.0113 -109.04926165 +2.25 -0.0085 -109.04682084 -0.0115 -109.04681352 +2.30 -0.0078 -109.04470892 -0.0103 -109.04473382 +2.35 -0.0079 -109.04299500 -0.0108 -109.04314177 +2.40 -0.0070 -109.04167633 -0.0100 -109.04187480 +2.45 -0.0075 -109.04081595 -0.0100 -109.04067372 +2.50 -0.0070 -109.03976479 -0.0094 -109.03975396 +2.55 -0.0074 -109.03890959 -0.0099 -109.03905998 +2.60 -0.0103 -109.03834319 -0.0135 -109.03839627 +2.65 -0.0102 -109.03810252 -0.0133 -109.03796075 +2.70 -0.0097 -109.03737461 -0.0126 -109.03748304 +2.75 -0.0095 -109.03704306 -0.0124 -109.03719247 +2.80 -0.0087 -109.03701992 -0.0114 -109.03696038 +2.85 -0.0092 -109.03669821 -0.0120 -109.03668933 +2.90 -0.0091 -109.03639470 -0.0120 -109.03640351 +2.95 -0.0089 -109.03633361 -0.0117 -109.03631287 +3.00 -0.0085 -109.03597319 -0.0112 -109.03604843 +3.20 -0.0111 -109.03548140 -0.0146 -109.03552307 +3.40 -0.0079 -109.03521609 -0.0105 -109.03519667 +3.60 -0.0066 -109.03495810 -0.0089 -109.03494743 +3.80 -0.0067 -109.03484775 -0.0090 -109.03476633 +4.00 -0.0067 -109.03471243 -0.0089 -109.03466495 +