From 296330571424086269687bbaaab03a831c89de0b Mon Sep 17 00:00:00 2001 From: kossoski Date: Tue, 1 Feb 2022 20:49:03 +0100 Subject: [PATCH] update --- Be2_cc-pvtz/fit_eq.sh | 80 +++++++++++++++++ Be2_cc-pvtz/force.gnu | 68 ++++++++++++++ Be2_cc-pvtz/force.sh | 5 ++ Be2_cc-pvtz/freq.gnu | 82 +++++++++++++++++ Be2_cc-pvtz/freq.sh | 5 ++ Be2_cc-pvtz/pes.zip | Bin 10508 -> 0 bytes Be2_cc-pvtz/pes_ooCIo2.5.dat | 6 ++ Be2_cc-pvtz/pes_s0.dat | 49 +++++++++++ Be2_cc-pvtz/pes_s4.e2.dat | 49 ----------- Be2_cc-pvtz/pes_s6.dat | 49 +++++++++++ Be2_cc-pvtz/pes_s6.e3.dat | 49 ----------- Be2_cc-pvtz/pes_s8.e4.dat | 49 ----------- Be2_cc-pvtz/plot_error.gnu | 7 +- Be2_cc-pvtz/plot_pes.gnu | 11 ++- F2_cc-pvdz/fit_eq.sh | 80 +++++++++++++++++ F2_cc-pvdz/force.gnu | 68 ++++++++++++++ F2_cc-pvdz/force.sh | 5 ++ F2_cc-pvdz/freq.gnu | 82 +++++++++++++++++ F2_cc-pvdz/freq.sh | 5 ++ F2_cc-pvdz/pes_ooCIo2.5.dat | 10 +++ F2_cc-pvdz/pes_s0.dat | 47 ++++++++++ F2_cc-pvdz/pes_s2.dat | 47 ++++++++++ F2_cc-pvdz/pes_s4.dat | 4 + F2_cc-pvdz/pes_s4.e2.dat | 47 ---------- F2_cc-pvdz/pes_s6.e3.dat | 47 ---------- F2_cc-pvdz/pes_s8.e4.dat | 47 ---------- F2_cc-pvdz/plot_error.gnu | 7 +- F2_cc-pvdz/plot_pes.gnu | 6 +- F2_cc-pvtz/fit_eq.sh | 142 ++++++++++++++++++++++++++++++ F2_cc-pvtz/pes_s4.e2.dat | 47 ---------- F2_cc-pvtz/pes_s6.e3.dat | 47 ---------- F2_cc-pvtz/pes_s8.e4.dat | 47 ---------- H2O_cc-pvdz/fit_eq.sh | 80 +++++++++++++++++ H2O_cc-pvdz/force.gnu | 68 ++++++++++++++ H2O_cc-pvdz/force.sh | 5 ++ H2O_cc-pvdz/freq.gnu | 70 +++++++++++++++ H2O_cc-pvdz/freq.sh | 5 ++ H2O_cc-pvdz/pes_s0.dat | 48 ++++++++++ H2O_cc-pvdz/pes_s4.e2.dat | 48 ---------- H2O_cc-pvdz/pes_s6.e3.dat | 46 ---------- H2O_cc-pvdz/pes_s8.e4.dat | 48 ---------- H2O_cc-pvdz/plot_error.gnu | 6 +- H2O_cc-pvdz/plot_pes.gnu | 6 +- H4_cc-pvdz/fit_eq.sh | 80 +++++++++++++++++ H4_cc-pvdz/force.gnu | 68 ++++++++++++++ H4_cc-pvdz/force.sh | 5 ++ H4_cc-pvdz/freq.gnu | 70 +++++++++++++++ H4_cc-pvdz/freq.sh | 5 ++ H4_cc-pvdz/pes_s0.dat | 73 +++++++++++++++ H4_cc-pvdz/pes_s2.dat | 73 +++++++++++++++ H4_cc-pvdz/pes_s4.dat | 73 +++++++++++++++ H4_cc-pvdz/plot_error.gnu | 8 +- H4_cc-pvdz/plot_pes.gnu | 12 ++- H8_cc-pvdz/fit_eq.sh | 80 +++++++++++++++++ H8_cc-pvdz/force.gnu | 68 ++++++++++++++ H8_cc-pvdz/force.sh | 5 ++ H8_cc-pvdz/freq.gnu | 70 +++++++++++++++ H8_cc-pvdz/freq.sh | 5 ++ H8_cc-pvdz/pes_CISDT.dat | 6 +- H8_cc-pvdz/pes_CISDTQ.dat | 2 +- H8_cc-pvdz/pes_CISDTQ_2.dat | 73 +++++++++++++++ H8_cc-pvdz/pes_CIo3.5.dat | 38 +++++++- H8_cc-pvdz/pes_CIo4.dat | 73 +++++++++++++++ H8_cc-pvdz/pes_ooCIo1.dat | 35 ++++++++ H8_cc-pvdz/pes_s0.dat | 73 +++++++++++++++ H8_cc-pvdz/pes_s2.dat | 73 +++++++++++++++ H8_cc-pvdz/pes_s4.dat | 11 +++ H8_cc-pvdz/plot_error.gnu | 13 ++- H8_cc-pvdz/plot_pes.gnu | 11 ++- HF_cc-pvdz/fit_eq.sh | 80 +++++++++++++++++ HF_cc-pvdz/force.gnu | 68 ++++++++++++++ HF_cc-pvdz/force.sh | 5 ++ HF_cc-pvdz/freq.gnu | 82 +++++++++++++++++ HF_cc-pvdz/freq.sh | 5 ++ HF_cc-pvdz/pes_fci.dat | 12 --- HF_cc-pvdz/pes_ooCISDT.dat | 36 ++++---- HF_cc-pvdz/pes_ooCISDT_1.dat | 84 +++++++++--------- HF_cc-pvdz/pes_ooCIo2.5.dat | 50 +++++------ HF_cc-pvdz/pes_ooCIo2.dat | 12 +-- HF_cc-pvdz/pes_s0.dat | 54 ++++++++++++ HF_cc-pvdz/pes_s2.dat | 54 ++++++++++++ HF_cc-pvdz/pes_s4.dat | 54 ++++++++++++ HF_cc-pvdz/pes_s4.e2.dat | 54 ------------ HF_cc-pvdz/pes_s6.e3.dat | 54 ------------ HF_cc-pvdz/pes_s8.e4.dat | 54 ------------ HF_cc-pvdz/plot_error.gnu | 6 +- HF_cc-pvdz/plot_pes.gnu | 8 +- LiH_cc-pvdz/pes_s4.e2.dat | 89 ------------------- LiH_cc-pvdz/pes_s6.e3.dat | 89 ------------------- LiH_cc-pvdz/pes_s8.e4.dat | 89 ------------------- N2_cc-pvdz/fit_eq.sh | 80 +++++++++++++++++ N2_cc-pvdz/force.gnu | 68 ++++++++++++++ N2_cc-pvdz/force.sh | 5 ++ N2_cc-pvdz/freq.gnu | 82 +++++++++++++++++ N2_cc-pvdz/freq.sh | 5 ++ N2_cc-pvdz/pes_ooCIo2_0.dat | 39 ++++++++ N2_cc-pvdz/pes_s0.dat | 39 ++++++++ N2_cc-pvdz/pes_s10.e5.dat | 39 -------- N2_cc-pvdz/pes_s2.dat | 39 ++++++++ N2_cc-pvdz/pes_s4.dat | 4 + N2_cc-pvdz/pes_s4.e2.dat | 39 -------- N2_cc-pvdz/pes_s6.e3.dat | 39 -------- N2_cc-pvdz/pes_s8.e4.dat | 39 -------- N2_cc-pvdz/plot_error.gnu | 8 +- N2_cc-pvdz/plot_pes.gnu | 4 + ethylene_cc-pvdz/fit_eq.sh | 80 +++++++++++++++++ ethylene_cc-pvdz/force.gnu | 68 ++++++++++++++ ethylene_cc-pvdz/force.sh | 5 ++ ethylene_cc-pvdz/freq.gnu | 82 +++++++++++++++++ ethylene_cc-pvdz/freq.sh | 5 ++ ethylene_cc-pvdz/pes_e2.dat | 56 ------------ ethylene_cc-pvdz/pes_e3.dat | 56 ------------ ethylene_cc-pvdz/pes_e4.dat | 56 ------------ ethylene_cc-pvdz/pes_ooCIo1.5.dat | 2 +- ethylene_cc-pvdz/pes_ooCIo2.dat | 19 ++++ ethylene_cc-pvdz/pes_s0.dat | 55 ++++++++++++ ethylene_cc-pvdz/pes_s2.dat | 5 ++ ethylene_cc-pvdz/plot_error.gnu | 9 +- ethylene_cc-pvdz/plot_pes.gnu | 9 +- 119 files changed, 3433 insertions(+), 1469 deletions(-) create mode 100644 Be2_cc-pvtz/force.gnu create mode 100755 Be2_cc-pvtz/force.sh create mode 100644 Be2_cc-pvtz/freq.gnu create mode 100755 Be2_cc-pvtz/freq.sh delete mode 100644 Be2_cc-pvtz/pes.zip create mode 100644 Be2_cc-pvtz/pes_s0.dat delete mode 100644 Be2_cc-pvtz/pes_s4.e2.dat create mode 100644 Be2_cc-pvtz/pes_s6.dat delete mode 100644 Be2_cc-pvtz/pes_s6.e3.dat delete mode 100644 Be2_cc-pvtz/pes_s8.e4.dat create mode 100644 F2_cc-pvdz/force.gnu create mode 100755 F2_cc-pvdz/force.sh create mode 100644 F2_cc-pvdz/freq.gnu create mode 100755 F2_cc-pvdz/freq.sh create mode 100644 F2_cc-pvdz/pes_ooCIo2.5.dat create mode 100644 F2_cc-pvdz/pes_s0.dat create mode 100644 F2_cc-pvdz/pes_s2.dat create mode 100644 F2_cc-pvdz/pes_s4.dat delete mode 100644 F2_cc-pvdz/pes_s4.e2.dat delete mode 100644 F2_cc-pvdz/pes_s6.e3.dat delete mode 100644 F2_cc-pvdz/pes_s8.e4.dat create mode 100755 F2_cc-pvtz/fit_eq.sh delete mode 100644 F2_cc-pvtz/pes_s4.e2.dat delete mode 100644 F2_cc-pvtz/pes_s6.e3.dat delete mode 100644 F2_cc-pvtz/pes_s8.e4.dat create mode 100644 H2O_cc-pvdz/force.gnu create mode 100755 H2O_cc-pvdz/force.sh create mode 100644 H2O_cc-pvdz/freq.gnu create mode 100755 H2O_cc-pvdz/freq.sh create mode 100644 H2O_cc-pvdz/pes_s0.dat delete mode 100644 H2O_cc-pvdz/pes_s4.e2.dat delete mode 100644 H2O_cc-pvdz/pes_s6.e3.dat delete mode 100644 H2O_cc-pvdz/pes_s8.e4.dat create mode 100644 H4_cc-pvdz/force.gnu create mode 100755 H4_cc-pvdz/force.sh create mode 100644 H4_cc-pvdz/freq.gnu create mode 100755 H4_cc-pvdz/freq.sh create mode 100644 H4_cc-pvdz/pes_s0.dat create mode 100644 H4_cc-pvdz/pes_s2.dat create mode 100644 H4_cc-pvdz/pes_s4.dat create mode 100644 H8_cc-pvdz/force.gnu create mode 100755 H8_cc-pvdz/force.sh create mode 100644 H8_cc-pvdz/freq.gnu create mode 100755 H8_cc-pvdz/freq.sh create mode 100644 H8_cc-pvdz/pes_CISDTQ_2.dat create mode 100644 H8_cc-pvdz/pes_CIo4.dat create mode 100644 H8_cc-pvdz/pes_s0.dat create mode 100644 H8_cc-pvdz/pes_s2.dat create mode 100644 H8_cc-pvdz/pes_s4.dat create mode 100644 HF_cc-pvdz/force.gnu create mode 100755 HF_cc-pvdz/force.sh create mode 100644 HF_cc-pvdz/freq.gnu create mode 100755 HF_cc-pvdz/freq.sh create mode 100644 HF_cc-pvdz/pes_s0.dat create mode 100644 HF_cc-pvdz/pes_s2.dat create mode 100644 HF_cc-pvdz/pes_s4.dat delete mode 100644 HF_cc-pvdz/pes_s4.e2.dat delete mode 100644 HF_cc-pvdz/pes_s6.e3.dat delete mode 100644 HF_cc-pvdz/pes_s8.e4.dat delete mode 100644 LiH_cc-pvdz/pes_s4.e2.dat delete mode 100644 LiH_cc-pvdz/pes_s6.e3.dat delete mode 100644 LiH_cc-pvdz/pes_s8.e4.dat create mode 100644 N2_cc-pvdz/force.gnu create mode 100755 N2_cc-pvdz/force.sh create mode 100644 N2_cc-pvdz/freq.gnu create mode 100755 N2_cc-pvdz/freq.sh create mode 100644 N2_cc-pvdz/pes_ooCIo2_0.dat create mode 100644 N2_cc-pvdz/pes_s0.dat delete mode 100644 N2_cc-pvdz/pes_s10.e5.dat create mode 100644 N2_cc-pvdz/pes_s2.dat create mode 100644 N2_cc-pvdz/pes_s4.dat delete mode 100644 N2_cc-pvdz/pes_s4.e2.dat delete mode 100644 N2_cc-pvdz/pes_s6.e3.dat delete mode 100644 N2_cc-pvdz/pes_s8.e4.dat create mode 100644 ethylene_cc-pvdz/force.gnu create mode 100755 ethylene_cc-pvdz/force.sh create mode 100644 ethylene_cc-pvdz/freq.gnu create mode 100755 ethylene_cc-pvdz/freq.sh delete mode 100644 ethylene_cc-pvdz/pes_e2.dat delete mode 100644 ethylene_cc-pvdz/pes_e3.dat delete mode 100644 ethylene_cc-pvdz/pes_e4.dat create mode 100644 ethylene_cc-pvdz/pes_ooCIo2.dat create mode 100644 ethylene_cc-pvdz/pes_s0.dat create mode 100644 ethylene_cc-pvdz/pes_s2.dat diff --git a/Be2_cc-pvtz/fit_eq.sh b/Be2_cc-pvtz/fit_eq.sh index 020ed9b..2f11ab2 100755 --- a/Be2_cc-pvtz/fit_eq.sh +++ b/Be2_cc-pvtz/fit_eq.sh @@ -6,6 +6,84 @@ fi gnuplot fit_eq.gnu +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIo1 /g' | + sed 's/a6 /hfCIo1.5 /g' | + sed 's/a7 /hfCIo2 /g' | + sed 's/a8 /hfCIo2.5 /g' | + sed 's/a9 /hfCIo3 /g' | + sed 's/a10/hfCIo3.5 /g' | + sed 's/a11/hfCIo4 /g' | + sed 's/a12/ooCISD /g' | + sed 's/a13/ooCISDT /g' | + sed 's/a14/ooCIo1 /g' | + sed 's/a15/ooCIo1.5 /g' | + sed 's/a16/ooCIo2 /g' | + sed 's/a17/ooCIo2.5 /g' | + sed 's/a18/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +#grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' > aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +#grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' > aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' > aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +#grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' > aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | @@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +####################################################################### + #epspdf fit_eq.eps #okular fit_eq.pdf diff --git a/Be2_cc-pvtz/force.gnu b/Be2_cc-pvtz/force.gnu new file mode 100644 index 0000000..b5abaf6 --- /dev/null +++ b/Be2_cc-pvtz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[0.03:0.16] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.02 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/{\305}^{2})" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/Be2_cc-pvtz/force.sh b/Be2_cc-pvtz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/Be2_cc-pvtz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/Be2_cc-pvtz/freq.gnu b/Be2_cc-pvtz/freq.gnu new file mode 100644 index 0000000..b66a4ac --- /dev/null +++ b/Be2_cc-pvtz/freq.gnu @@ -0,0 +1,82 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[200:550] +set ytics 100 +#set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Vibrational frequency (cm^{-1})" +#set ylabel "Force constant (Hartree/a_{0}^2)" + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + +mass1=9.0121821 +mass2=9.0121821 +mu=mass1*mass2/(mass1+mass2)*amu + +#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/Be2_cc-pvtz/freq.sh b/Be2_cc-pvtz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/Be2_cc-pvtz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps 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/hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | @@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +####################################################################### + #epspdf fit_eq.eps #okular fit_eq.pdf diff --git a/F2_cc-pvdz/force.gnu b/F2_cc-pvdz/force.gnu new file mode 100644 index 0000000..9238f31 --- /dev/null +++ b/F2_cc-pvdz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[0.50:1.80] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.10 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/{\305}^{2})" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/F2_cc-pvdz/force.sh b/F2_cc-pvdz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/F2_cc-pvdz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/F2_cc-pvdz/freq.gnu b/F2_cc-pvdz/freq.gnu new file mode 100644 index 0000000..28f7f0c --- /dev/null +++ b/F2_cc-pvdz/freq.gnu @@ -0,0 +1,82 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[600:1200] +set ytics 100 +#set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Vibrational frequency (cm^{-1})" +#set ylabel "Force constant (Hartree/a_{0}^2)" + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + +mass1=18.9984032 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu + +#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/F2_cc-pvdz/freq.sh b/F2_cc-pvdz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/F2_cc-pvdz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/F2_cc-pvdz/pes_ooCIo2.5.dat b/F2_cc-pvdz/pes_ooCIo2.5.dat new file mode 100644 index 0000000..5123061 --- /dev/null +++ b/F2_cc-pvdz/pes_ooCIo2.5.dat @@ -0,0 +1,10 @@ +0.95 -198.66684067 +1.0 -198.79251213 +1.05 -198.87723091 +1.1 -198.94284955 +1.15 -198.99751854 +1.2 -199.02945917 +1.25 -199.05233009 +1.3 -199.06640451 +1.35 -199.07462221 +1.4 -199.07877608 diff --git a/F2_cc-pvdz/pes_s0.dat b/F2_cc-pvdz/pes_s0.dat new file mode 100644 index 0000000..94dc673 --- /dev/null +++ b/F2_cc-pvdz/pes_s0.dat @@ -0,0 +1,47 @@ +0.95 -198.38092415 +1.0 -198.50460417 +1.05 -198.59372169 +1.1 -198.65776978 +1.15 -198.70346654 +1.2 -198.73566307 +1.25 -198.75792371 +1.3 -198.77288185 +1.35 -198.78247933 +1.4 -198.78815189 +1.45 -198.79096950 +1.5 -198.79174228 +1.55 -198.79109263 +1.6 -198.78950678 +1.65 -198.78728071 +1.7 -198.78441774 +1.8 -198.77846032 +1.9 -198.77293013 +2.0 -198.76821509 +2.1 -198.76448873 +2.2 -198.76174989 +2.3 -198.75987937 +2.4 -198.75871185 +2.5 -198.75806870 +2.6 -198.75778719 +2.7 -198.75773175 +2.8 -198.75780149 +2.9 -198.75791912 +3.0 -198.75805065 +3.1 -198.75817104 +3.2 -198.75828005 +3.3 -198.75836884 +3.4 -198.75844439 +3.5 -198.75850043 +4.0 -198.75861450 +4.5 -198.75857294 +5.0 -198.75849591 +5.5 -198.75842191 +6.0 -198.75835241 +6.5 -198.75829101 +7.0 -198.75823660 +7.5 -198.75818880 +8.0 -198.75814296 +8.5 -198.75810583 +9.0 -198.75807129 +9.5 -198.75804097 +10.0 -198.75800847 diff --git a/F2_cc-pvdz/pes_s2.dat b/F2_cc-pvdz/pes_s2.dat new file mode 100644 index 0000000..8378419 --- /dev/null +++ b/F2_cc-pvdz/pes_s2.dat @@ -0,0 +1,47 @@ +0.95 -198.40067304 +1.0 -198.52552324 +1.05 -198.61561116 +1.1 -198.68029040 +1.15 -198.72636856 +1.2 -198.75881321 +1.25 -198.78120217 +1.3 -198.79615675 +1.35 -198.80564626 +1.4 -198.81116060 +1.45 -198.81382168 +1.5 -198.81446628 +1.55 -198.81368643 +1.6 -198.81178676 +1.65 -198.80880640 +1.7 -198.80616622 +1.8 -198.80177228 +1.9 -198.79727734 +2.0 -198.79337513 +2.1 -198.79024797 +2.2 -198.78786709 +2.3 -198.78612141 +2.4 -198.78490437 +2.5 -198.78431812 +2.6 -198.78443615 +2.7 -198.78442926 +2.8 -198.78420864 +2.9 -198.78392762 +3.0 -198.78368554 +3.1 -198.78350989 +3.2 -198.78338912 +3.3 -198.78330608 +3.4 -198.78324744 +3.5 -198.78324038 +4.0 -198.78307071 +4.5 -198.78292350 +5.0 -198.78279421 +5.5 -198.78268710 +6.0 -198.78259603 +6.5 -198.78251958 +7.0 -198.78245530 +7.5 -198.78240137 +8.0 -198.78235187 +8.5 -198.78230843 +9.0 -198.78227000 +9.5 -198.78223551 +10.0 -198.78220566 diff --git a/F2_cc-pvdz/pes_s4.dat b/F2_cc-pvdz/pes_s4.dat new file mode 100644 index 0000000..38e611d --- /dev/null +++ b/F2_cc-pvdz/pes_s4.dat @@ -0,0 +1,4 @@ +0.95 -198.66959289 +1.0 -198.79704027 +1.05 -198.88890844 +1.1 -198.95474081 diff --git a/F2_cc-pvdz/pes_s4.e2.dat b/F2_cc-pvdz/pes_s4.e2.dat deleted file mode 100644 index aa619c8..0000000 --- a/F2_cc-pvdz/pes_s4.e2.dat +++ /dev/null @@ -1,47 +0,0 @@ -0.95 -198.66115047 -1.0 -198.78805030 -1.05 -198.87914644 -1.1 -198.94395796 -1.15 -198.98940511 -1.2 -199.02052234 -1.25 -199.04098507 -1.3 -199.05349972 -1.35 -199.06008529 -1.4 -199.06226556 -1.45 -199.06120003 -1.5 -199.05777563 -1.55 -199.05267176 -1.6 -199.04641030 -1.65 -199.03939392 -1.7 -199.03193350 -1.8 -199.01658434 -1.9 -199.00167756 -2.0 -198.98794304 -2.1 -198.97573998 -2.2 -198.96519272 -2.3 -198.95626843 -2.4 -198.94883987 -2.5 -198.94272251 -2.6 -198.93771656 -2.7 -198.93362663 -2.8 -198.93028288 -2.9 -198.92754283 -3.0 -198.92529364 -3.1 -198.92344446 -3.2 -198.92192436 -3.3 -198.92067518 -3.4 -198.91965074 -3.5 -198.91881209 -4.0 -198.91640095 -4.5 -198.91537347 -5.0 -198.91475358 -5.5 -198.91428468 -6.0 -198.91390414 -6.5 -198.91358630 -7.0 -198.91331802 -7.5 -198.91308950 -8.0 -198.91289040 -8.5 -198.91271727 -9.0 -198.91256447 -9.5 -198.91242851 -10.0 -198.91230705 diff --git a/F2_cc-pvdz/pes_s6.e3.dat b/F2_cc-pvdz/pes_s6.e3.dat deleted file mode 100644 index 26e3d46..0000000 --- a/F2_cc-pvdz/pes_s6.e3.dat +++ /dev/null @@ -1,47 +0,0 @@ -0.95 -198.66433984 -1.0 -198.79148064 -1.05 -198.88287034 -1.1 -198.94803140 -1.15 -198.99388776 -1.2 -199.02547689 -1.25 -199.04647740 -1.3 -199.05959853 -1.35 -199.06686146 -1.4 -199.06979180 -1.45 -199.06954997 -1.5 -199.06702176 -1.55 -199.06288502 -1.6 -199.05765788 -1.65 -199.05173766 -1.7 -199.04542820 -1.8 -199.03250809 -1.9 -199.02012982 -2.0 -199.00893572 -2.1 -198.99920045 -2.2 -198.99097065 -2.3 -198.98415620 -2.4 -198.97859208 -2.5 -198.97408416 -2.6 -198.97043980 -2.7 -198.96748990 -2.8 -198.96509500 -2.9 -198.96314527 -3.0 -198.96155654 -3.1 -198.96026170 -3.2 -198.95920988 -3.3 -198.95835818 -3.4 -198.95767122 -3.5 -198.95711948 -4.0 -198.95563783 -4.5 -198.95510240 -5.0 -198.95481378 -5.5 -198.95459970 -6.0 -198.95442492 -6.5 -198.95427932 -7.0 -198.95415563 -7.5 -198.95404923 -8.0 -198.95395708 -8.5 -198.95387648 -9.0 -198.95380538 -9.5 -198.95374217 -10.0 -198.95368545 diff --git a/F2_cc-pvdz/pes_s8.e4.dat b/F2_cc-pvdz/pes_s8.e4.dat deleted file mode 100644 index feb0f25..0000000 --- a/F2_cc-pvdz/pes_s8.e4.dat +++ /dev/null @@ -1,47 +0,0 @@ -0.95 -198.68102042 -1.0 -198.80899587 -1.05 -198.90127933 -1.1 -198.96744027 -1.15 -199.01435395 -1.2 -199.04709592 -1.25 -199.06935220 -1.3 -199.08382300 -1.35 -199.09256515 -1.4 -199.09710782 -1.45 -199.09861771 -1.5 -199.09799591 -1.55 -199.09591941 -1.6 -199.09290392 -1.65 -199.08933343 -1.7 -199.08549691 -1.8 -199.07781234 -1.9 -199.07085866 -2.0 -199.06505844 -2.1 -199.06049096 -2.2 -199.05704281 -2.3 -199.05452933 -2.4 -199.05273693 -2.5 -199.05147242 -2.6 -199.05058835 -2.7 -199.04995593 -2.8 -199.04950913 -2.9 -199.04918845 -3.0 -199.04895971 -3.1 -199.04879815 -3.2 -199.04868316 -3.3 -199.04860742 -3.4 -199.04855869 -3.5 -199.04852949 -4.0 -199.04850951 -4.5 -199.04853051 -5.0 -199.04854440 -5.5 -199.04855217 -6.0 -199.04855559 -6.5 -199.04855694 -7.0 -199.04855728 -7.5 -199.04855855 -8.0 -199.04855626 -8.5 -199.04855635 -9.0 -199.04855543 -9.5 -199.04855491 -10.0 -199.04855405 diff --git a/F2_cc-pvdz/plot_error.gnu b/F2_cc-pvdz/plot_error.gnu index e8cf70b..a850f8e 100644 --- a/F2_cc-pvdz/plot_error.gnu +++ b/F2_cc-pvdz/plot_error.gnu @@ -51,6 +51,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy error (Hartree)' @@ -60,9 +61,12 @@ set ylabel 'Energy error (Hartree)' # SYSTEM DEPENDENT PART: plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ - '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ @@ -80,6 +84,7 @@ plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ '< paste pes_fci.dat pes_ooCIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_ooCIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_ooCIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ + '< paste pes_fci.dat pes_ooCIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle ################################################################################### diff --git a/F2_cc-pvdz/plot_pes.gnu b/F2_cc-pvdz/plot_pes.gnu index acf4310..6e026e8 100644 --- a/F2_cc-pvdz/plot_pes.gnu +++ b/F2_cc-pvdz/plot_pes.gnu @@ -59,6 +59,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' @@ -83,8 +84,11 @@ fit [6.0:8.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b set label 20 'FCI' at 7.3,-199.067 rotate by r(a) center tc ls 2 #font 'Verdana,20' plot 'pes_rhf.dat' w l ls 1 notitle, \ - 'pes_CISD.dat' w l ls 3 notitle, \ + 'pes_CISD.dat' w l ls 3 notitle, \ 'pes_CISDT.dat' w l ls 3 notitle, \ + 'pes_s0.dat' w l ls 8 notitle, \ + 'pes_s2.dat' w l ls 8 notitle, \ + 'pes_s4.dat' w l ls 8 notitle, \ 'pes_CIo1.dat' w l ls 4 notitle, \ 'pes_CIo1.5.dat' w l ls 5 notitle, \ 'pes_CIo2.dat' w l ls 4 notitle, \ diff --git a/F2_cc-pvtz/fit_eq.sh b/F2_cc-pvtz/fit_eq.sh new file mode 100755 index 0000000..5dad2b7 --- /dev/null +++ b/F2_cc-pvtz/fit_eq.sh @@ -0,0 +1,142 @@ +#!/bin/bash + +if [ -f "fit.log" ]; then + rm "fit.log" +fi + +gnuplot fit_eq.gnu + +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIo1 /g' | + sed 's/a6 /hfCIo1.5 /g' | + sed 's/a7 /hfCIo2 /g' | + sed 's/a8 /hfCIo2.5 /g' | + sed 's/a9 /hfCIo3 /g' | + sed 's/a10/hfCIo3.5 /g' | + sed 's/a11/hfCIo4 /g' | + sed 's/a12/ooCISD /g' | + sed 's/a13/ooCISDT /g' | + sed 's/a14/ooCIo1 /g' | + sed 's/a15/ooCIo1.5 /g' | + sed 's/a16/ooCIo2 /g' | + sed 's/a17/ooCIo2.5 /g' | + sed 's/a18/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### +grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/xe0 /FCI /g' | + sed 's/xe1 /RHF /g' | + sed 's/xe2 /hfCISD /g' | + sed 's/xe3 /hfCISDT /g' | + sed 's/xe4 /hfCISDTQ /g' | + sed 's/xe5 /hfCIo1 /g' | + sed 's/xe6 /hfCIo1.5 /g' | + sed 's/xe7 /hfCIo2 /g' | + sed 's/xe8 /hfCIo2.5 /g' | + sed 's/xe9 /hfCIo3 /g' | + sed 's/xe10/hfCIo3.5 /g' | + sed 's/xe11/hfCIo4 /g' | + sed 's/xe12/ooCISD /g' | + sed 's/xe13/ooCISDT /g' | + sed 's/xe14/ooCIo1 /g' | + sed 's/xe15/ooCIo1.5 /g' | + sed 's/xe16/ooCIo2 /g' | + sed 's/xe17/ooCIo2.5 /g' | + sed 's/xe18/ooCIo3 /g' > xe.dat + + +grep 'FCI' xe.dat | sed 's/FCI/-0.1 /g' > xe_FCI.dat +grep 'FCI' xe.dat | sed 's/FCI/4.1 /g' >> xe_FCI.dat + +grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CI.dat +grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_CI.dat +grep 'hfCISD ' xe.dat | sed 's/hfCISD/2 /g' >> xe_CI.dat +grep 'hfCISDT ' xe.dat | sed 's/hfCISDT/3 /g' >> xe_CI.dat +grep 'hfCISDTQ' xe.dat | sed 's/hfCISDTQ/4 /g' >> xe_CI.dat + +grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCI.dat +grep 'RHF' xe.dat | sed 's/RHF/1 /g' >> xe_ooCI.dat +grep 'ooCISD ' xe.dat | sed 's/ooCISD/2 /g' >> xe_ooCI.dat +grep 'ooCISDT' xe.dat | sed 's/ooCISDT/3 /g' >> xe_ooCI.dat + +grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_CIo.dat +grep 'hfCIo1 ' xe.dat | sed 's/hfCIo1/1 /g' >> xe_CIo.dat +grep 'hfCIo1.5' xe.dat | sed 's/hfCIo1.5/1.5 /g' >> xe_CIo.dat +grep 'hfCIo2 ' xe.dat | sed 's/hfCIo2/2 /g' >> xe_CIo.dat +grep 'hfCIo2.5' xe.dat | sed 's/hfCIo2.5/2.5 /g' >> xe_CIo.dat +grep 'hfCIo3 ' xe.dat | sed 's/hfCIo3/3 /g' >> xe_CIo.dat +grep 'hfCIo3.5' xe.dat | sed 's/hfCIo3.5/3.5 /g' >> xe_CIo.dat +grep 'hfCIo4 ' xe.dat | sed 's/hfCIo4/4 /g' >> xe_CIo.dat + +grep 'RHF' xe.dat | sed 's/RHF/0 /g' > xe_ooCIo.dat +grep 'ooCIo1 ' xe.dat | sed 's/ooCIo1/1 /g' >> xe_ooCIo.dat +grep 'ooCIo1.5' xe.dat | sed 's/ooCIo1.5/1.5 /g' >> xe_ooCIo.dat +grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat +grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat +grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat + +####################################################################### + +#epspdf fit_eq.eps +#okular fit_eq.pdf diff --git a/F2_cc-pvtz/pes_s4.e2.dat b/F2_cc-pvtz/pes_s4.e2.dat deleted file mode 100644 index bb6038c..0000000 --- a/F2_cc-pvtz/pes_s4.e2.dat +++ /dev/null @@ -1,47 +0,0 @@ -0.95 -198.85922433 -1.0 -198.98298225 -1.05 -199.07200381 -1.1 -199.13521764 -1.15 -199.17915722 -1.2 -199.20863392 -1.25 -199.22722673 -1.3 -199.23763314 -1.35 -199.24191222 -1.4 -199.24165264 -1.45 -199.23808611 -1.5 -199.23216828 -1.55 -199.22463692 -1.6 -199.21606046 -1.65 -199.20687330 -1.7 -199.19740641 -1.8 -199.17856983 -1.9 -199.16084209 -2.0 -199.14483490 -2.1 -199.13075352 -2.2 -199.11857191 -2.3 -199.10815971 -2.4 -199.09933152 -2.5 -199.09189536 -2.6 -199.08566033 -2.7 -199.08045378 -2.8 -199.07612098 -2.9 -199.07252268 -3.0 -199.06953615 -3.1 -199.06705615 -3.2 -199.06499321 -3.3 -199.06326797 -3.4 -199.06181948 -3.5 -199.06059615 -4.0 -199.05666577 -4.5 -199.05466935 -5.0 -199.05347349 -5.5 -199.05262104 -6.0 -199.05194745 -6.5 -199.05139171 -7.0 -199.05092245 -7.5 -199.05052199 -8.0 -199.05017643 -8.5 -199.04987411 -9.0 -199.04960843 -9.5 -199.04937144 -10.0 -199.04916002 diff --git a/F2_cc-pvtz/pes_s6.e3.dat b/F2_cc-pvtz/pes_s6.e3.dat deleted file mode 100644 index c309591..0000000 --- a/F2_cc-pvtz/pes_s6.e3.dat +++ /dev/null @@ -1,47 +0,0 @@ -0.95 -198.86783596 -1.0 -198.99201272 -1.05 -199.08150492 -1.1 -199.14523484 -1.15 -199.18974237 -1.2 -199.21982615 -1.25 -199.23907173 -1.3 -199.25017532 -1.35 -199.25519518 -1.4 -199.25572527 -1.45 -199.25299885 -1.5 -199.24797427 -1.55 -199.24139206 -1.6 -199.23381778 -1.65 -199.22568567 -1.7 -199.21732714 -1.8 -199.20083079 -1.9 -199.18556061 -2.0 -199.17205055 -2.1 -199.16042386 -2.2 -199.15058798 -2.3 -199.14235491 -2.4 -199.13550934 -2.5 -199.12984032 -2.6 -199.12515560 -2.7 -199.12129022 -2.8 -199.11810395 -2.9 -199.11547571 -3.0 -199.11330865 -3.1 -199.11151821 -3.2 -199.11003383 -3.3 -199.10880063 -3.4 -199.10777288 -3.5 -199.10691229 -4.0 -199.10424894 -4.5 -199.10302957 -5.0 -199.10237449 -5.5 -199.10193611 -6.0 -199.10159577 -6.5 -199.10131531 -7.0 -199.10107947 -7.5 -199.10087773 -8.0 -199.10070345 -8.5 -199.10055111 -9.0 -199.10041706 -9.5 -199.10029813 -10.0 -199.10019195 diff --git a/F2_cc-pvtz/pes_s8.e4.dat b/F2_cc-pvtz/pes_s8.e4.dat deleted file mode 100644 index 324e533..0000000 --- a/F2_cc-pvtz/pes_s8.e4.dat +++ /dev/null @@ -1,47 +0,0 @@ -0.95 -198.89275642 -1.0 -199.01800749 -1.05 -199.10888569 -1.1 -199.17374378 -1.15 -199.21981354 -1.2 -199.25057841 -1.25 -199.27153173 -1.3 -199.28471197 -1.35 -199.29155660 -1.4 -199.29399360 -1.45 -199.29378729 -1.5 -199.29128917 -1.55 -199.28762136 -1.6 -199.28231925 -1.65 -199.27683927 -1.7 -199.27170721 -1.8 -199.26152751 -1.9 -199.25321452 -2.0 -199.24675978 -2.1 -199.24173273 -2.2 -199.23782534 -2.3 -199.23500984 -2.4 -199.23337617 -2.5 -199.23190313 -2.6 -199.23086522 -2.7 -199.23030463 -2.8 -199.22966382 -2.9 -199.22942658 -3.0 -199.22916507 -3.1 -199.22895996 -3.2 -199.22875670 -3.3 -199.22877613 -3.4 -199.22872250 -3.5 -199.22869949 -4.0 -199.22850192 -4.5 -199.22843071 -5.0 -199.22844756 -5.5 -199.22839822 -6.0 -199.22849531 -6.5 -199.22844849 -7.0 -199.22857918 -7.5 -199.22849827 -8.0 -199.22844187 -8.5 -199.22853101 -9.0 -199.22850655 -9.5 -199.22851114 -10.0 -199.22852799 diff --git a/H2O_cc-pvdz/fit_eq.sh b/H2O_cc-pvdz/fit_eq.sh index 753c081..5dad2b7 100755 --- a/H2O_cc-pvdz/fit_eq.sh +++ b/H2O_cc-pvdz/fit_eq.sh @@ -6,6 +6,84 @@ fi gnuplot fit_eq.gnu +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIo1 /g' | + sed 's/a6 /hfCIo1.5 /g' | + sed 's/a7 /hfCIo2 /g' | + sed 's/a8 /hfCIo2.5 /g' | + sed 's/a9 /hfCIo3 /g' | + sed 's/a10/hfCIo3.5 /g' | + sed 's/a11/hfCIo4 /g' | + sed 's/a12/ooCISD /g' | + sed 's/a13/ooCISDT /g' | + sed 's/a14/ooCIo1 /g' | + sed 's/a15/ooCIo1.5 /g' | + sed 's/a16/ooCIo2 /g' | + sed 's/a17/ooCIo2.5 /g' | + sed 's/a18/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | @@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +####################################################################### + #epspdf fit_eq.eps #okular fit_eq.pdf diff --git a/H2O_cc-pvdz/force.gnu b/H2O_cc-pvdz/force.gnu new file mode 100644 index 0000000..95a8cbd --- /dev/null +++ b/H2O_cc-pvdz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[3.80:4.50] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.10 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/{\305}^{2})" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/H2O_cc-pvdz/force.sh b/H2O_cc-pvdz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/H2O_cc-pvdz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/H2O_cc-pvdz/freq.gnu b/H2O_cc-pvdz/freq.gnu new file mode 100644 index 0000000..e1dd228 --- /dev/null +++ b/H2O_cc-pvdz/freq.gnu @@ -0,0 +1,70 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[3.80:4.50] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.10 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +#set ylabel "Vibrational frequency (cm^{-1})" +set ylabel "Force constant (Hartree/a_{0}^2)" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +#u 1:($2*sqrt(2*$4)/2/pi) +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/H2O_cc-pvdz/freq.sh b/H2O_cc-pvdz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/H2O_cc-pvdz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/H2O_cc-pvdz/pes_s0.dat b/H2O_cc-pvdz/pes_s0.dat new file mode 100644 index 0000000..82d5feb --- /dev/null +++ b/H2O_cc-pvdz/pes_s0.dat @@ -0,0 +1,48 @@ +0.6 -75.39745975 +0.65 -75.64792498 +0.7 -75.81762841 +0.75 -75.92914222 +0.8 -76.00139272 +0.85 -76.04484225 +0.9 -76.06656149 +0.9572 -76.07258394 +1.0 -76.06777344 +1.05 -76.05514840 +1.1 -76.03737606 +1.2 -75.99342826 +1.3 -75.94576106 +1.4 -75.89959255 +1.5 -75.85770337 +1.6 -75.82022006 +1.7 -75.78753227 +1.8 -75.75928212 +1.9 -75.73566557 +2.0 -75.71629647 +2.1 -75.67887413 +2.2 -75.65505069 +2.3 -75.66142026 +2.4 -75.67023668 +2.5 -75.67787021 +2.6 -75.68407856 +2.7 -75.68910722 +2.8 -75.69321365 +2.9 -75.69658930 +3.0 -75.69931314 +3.1 -75.70140085 +3.2 -75.70294606 +3.3 -75.70407994 +3.4 -75.70492034 +3.5 -75.70554917 +3.6 -75.70601695 +3.7 -75.70636504 +3.8 -75.70662172 +3.9 -75.70681201 +4.0 -75.70694770 +4.5 -75.70721347 +5.0 -75.70725227 +5.5 -75.70725500 +6.0 -75.70725584 +6.5 -75.70725626 +7.0 -75.70725656 +7.5 -75.70725676 +8.0 -75.70725690 diff --git a/H2O_cc-pvdz/pes_s4.e2.dat b/H2O_cc-pvdz/pes_s4.e2.dat deleted file mode 100644 index 5adf908..0000000 --- a/H2O_cc-pvdz/pes_s4.e2.dat +++ /dev/null @@ -1,48 +0,0 @@ -0.6 -75.53728195 -0.65 -75.79077098 -0.7 -75.96362630 -0.75 -76.07904893 -0.8 -76.15333124 -0.85 -76.19804657 -0.9 -76.22150659 -0.9572 -76.22995442 -1.0 -76.22718200 -1.05 -76.21706738 -1.1 -76.20179265 -1.2 -76.16229378 -1.3 -76.11772930 -1.4 -76.07284875 -1.5 -76.03008272 -1.6 -75.99057234 -1.7 -75.95472911 -1.8 -75.92257506 -1.9 -75.89394806 -2.0 -75.86861191 -2.1 -75.84074761 -2.2 -75.81324251 -2.3 -75.79577069 -2.4 -75.78429032 -2.5 -75.77699048 -2.6 -75.77282427 -2.7 -75.77102163 -2.8 -75.77084203 -2.9 -75.77157089 -3.0 -75.77265684 -3.1 -75.77377495 -3.2 -75.77477290 -3.3 -75.77559761 -3.4 -75.77624767 -3.5 -75.77674333 -3.6 -75.77710978 -3.7 -75.77737757 -3.8 -75.77756675 -3.9 -75.77769999 -4.0 -75.77779088 -4.5 -75.77793055 -5.0 -75.77791960 -5.5 -75.77789346 -6.0 -75.77787105 -6.5 -75.77785217 -7.0 -75.77783604 -7.5 -75.73655088 -8.0 -75.73646546 diff --git a/H2O_cc-pvdz/pes_s6.e3.dat b/H2O_cc-pvdz/pes_s6.e3.dat deleted file mode 100644 index 75bf638..0000000 --- a/H2O_cc-pvdz/pes_s6.e3.dat +++ /dev/null @@ -1,46 +0,0 @@ -0.6 -75.53922526 -0.65 -75.79281222 -0.7 -75.96577559 -0.75 -76.08131776 -0.8 -76.15573290 -0.85 -76.20059698 -0.9 -76.22422472 -0.9572 -76.23289271 -1.0 -76.23030876 -1.05 -76.22044472 -1.1 -76.20545800 -1.2 -76.16666488 -1.3 -76.12299486 -1.4 -76.07919595 -1.5 -76.03767644 -1.6 -75.99954577 -1.7 -75.96518824 -1.8 -75.93461087 -1.9 -75.90765036 -2.0 -75.88409196 -2.1 -75.86987090 -2.2 -75.86874563 -2.3 -75.86501878 -2.4 -75.86036607 -2.5 -75.85591447 -2.6 -75.85209804 -2.7 -75.84900607 -2.8 -75.84658250 -2.9 -75.84472447 -3.0 -75.84332205 -3.1 -75.84227625 -3.2 -75.84150312 -3.3 -75.84093601 -3.4 -75.84052172 -3.5 -75.84022011 -3.6 -75.84000065 -3.7 -75.83984123 -3.8 -75.83972532 -3.9 -75.83964133 -4.0 -75.83958040 -4.5 -75.83945376 -5.0 -75.83943123 -5.5 -75.83942719 -6.0 -75.83942582 -6.5 -75.83942519 -7.0 -75.83942460 diff --git a/H2O_cc-pvdz/pes_s8.e4.dat b/H2O_cc-pvdz/pes_s8.e4.dat deleted file mode 100644 index d11f6ee..0000000 --- a/H2O_cc-pvdz/pes_s8.e4.dat +++ /dev/null @@ -1,48 +0,0 @@ -0.6 -75.54424630 -0.65 -75.79824153 -0.7 -75.97162605 -0.75 -76.08760697 -0.8 -76.16248514 -0.85 -76.20784388 -0.9 -76.23200527 -0.9572 -76.24134126 -1.0 -76.23930438 -1.05 -76.23013966 -1.1 -76.21592845 -1.2 -76.17897409 -1.3 -76.13764431 -1.4 -76.09683976 -1.5 -76.05911250 -1.6 -76.02568421 -1.7 -75.99699988 -1.8 -75.97305385 -1.9 -75.95357972 -2.0 -75.93815233 -2.1 -75.92623030 -2.2 -75.91817338 -2.3 -75.91313904 -2.4 -75.91004404 -2.5 -75.90817302 -2.6 -75.90705666 -2.7 -75.90639773 -2.8 -75.90601345 -2.9 -75.90579321 -3.0 -75.90566920 -3.1 -75.90560032 -3.2 -75.90556163 -3.3 -75.90553913 -3.4 -75.90552389 -3.5 -75.90551181 -3.6 -75.90550056 -3.7 -75.90548978 -3.8 -75.90547914 -3.9 -75.90546927 -4.0 -75.90545997 -4.5 -75.90542941 -5.0 -75.90541903 -5.5 -75.90541565 -6.0 -75.90541393 -6.5 -75.90541313 -7.0 -75.90541238 -7.5 -75.81675805 -8.0 -75.81675289 diff --git a/H2O_cc-pvdz/plot_error.gnu b/H2O_cc-pvdz/plot_error.gnu index 25f1f3d..c1e1c12 100644 --- a/H2O_cc-pvdz/plot_error.gnu +++ b/H2O_cc-pvdz/plot_error.gnu @@ -49,6 +49,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy error (Hartree)' @@ -58,9 +59,10 @@ set ylabel 'Energy error (Hartree)' # SYSTEM DEPENDENT PART: plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ - '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ - '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ diff --git a/H2O_cc-pvdz/plot_pes.gnu b/H2O_cc-pvdz/plot_pes.gnu index c82412d..13b1ec1 100644 --- a/H2O_cc-pvdz/plot_pes.gnu +++ b/H2O_cc-pvdz/plot_pes.gnu @@ -43,6 +43,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' @@ -85,9 +86,10 @@ fit [3.0:4.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b set label 20 'FCI' at 3.7,-108.980 rotate by r(a) center tc ls 2 #font 'Verdana,20' plot 'pes_rhf.dat' w l ls 1 notitle, \ - 'pes_CISD.dat' w l ls 3 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_CISDTQ.dat' w l ls 3 notitle, \ + 'pes_s0.dat' w l ls 8 notitle, \ 'pes_CIo1.dat' w l ls 4 notitle, \ 'pes_CIo1.5.dat' w l ls 5 notitle, \ 'pes_CIo2.dat' w l ls 4 notitle, \ diff --git a/H4_cc-pvdz/fit_eq.sh b/H4_cc-pvdz/fit_eq.sh index 753c081..5dad2b7 100755 --- a/H4_cc-pvdz/fit_eq.sh +++ b/H4_cc-pvdz/fit_eq.sh @@ -6,6 +6,84 @@ fi gnuplot fit_eq.gnu +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIo1 /g' | + sed 's/a6 /hfCIo1.5 /g' | + sed 's/a7 /hfCIo2 /g' | + sed 's/a8 /hfCIo2.5 /g' | + sed 's/a9 /hfCIo3 /g' | + sed 's/a10/hfCIo3.5 /g' | + sed 's/a11/hfCIo4 /g' | + sed 's/a12/ooCISD /g' | + sed 's/a13/ooCISDT /g' | + sed 's/a14/ooCIo1 /g' | + sed 's/a15/ooCIo1.5 /g' | + sed 's/a16/ooCIo2 /g' | + sed 's/a17/ooCIo2.5 /g' | + sed 's/a18/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | @@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +####################################################################### + #epspdf fit_eq.eps #okular fit_eq.pdf diff --git a/H4_cc-pvdz/force.gnu b/H4_cc-pvdz/force.gnu new file mode 100644 index 0000000..7674515 --- /dev/null +++ b/H4_cc-pvdz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[0.60:0.68] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.02 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/a_{0}^2)" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/H4_cc-pvdz/force.sh b/H4_cc-pvdz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/H4_cc-pvdz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/H4_cc-pvdz/freq.gnu b/H4_cc-pvdz/freq.gnu new file mode 100644 index 0000000..f916812 --- /dev/null +++ b/H4_cc-pvdz/freq.gnu @@ -0,0 +1,70 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[0.60:0.68] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.02 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +#set ylabel "Vibrational frequency (cm^{-1})" +set ylabel "Force constant (Hartree/a_{0}^2)" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +#u 1:($2*sqrt(2*$4)/2/pi) +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/H4_cc-pvdz/freq.sh b/H4_cc-pvdz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/H4_cc-pvdz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/H4_cc-pvdz/pes_s0.dat b/H4_cc-pvdz/pes_s0.dat new file mode 100644 index 0000000..43b32a0 --- /dev/null +++ b/H4_cc-pvdz/pes_s0.dat @@ -0,0 +1,73 @@ +1.0 -1.84965419 +1.1 -1.98367539 +1.2 -2.07389192 +1.3 -2.13351444 +1.35 -2.15476350 +1.4 -2.17145994 +1.45 -2.18428643 +1.5 -2.19381146 +1.55 -2.20051065 +1.6 -2.20478547 +1.65 -2.20697531 +1.7 -2.20737335 +1.75 -2.20622939 +1.8 -2.20376128 +1.85 -2.20016160 +1.9 -2.19559549 +2.0 -2.18413245 +2.1 -2.17032086 +2.2 -2.15486858 +2.3 -2.13831014 +2.4 -2.12105551 +2.5 -2.10341728 +2.6 -2.08563390 +2.7 -2.06788384 +2.8 -2.05030875 +2.9 -2.03301720 +3.0 -2.01609276 +3.1 -1.99960442 +3.2 -1.98360126 +3.3 -1.96811540 +3.4 -1.95316444 +3.5 -1.93875707 +3.6 -1.92490236 +3.7 -1.91160944 +3.8 -1.89888608 +3.9 -1.88673307 +4.0 -1.87514692 +4.1 -1.86412441 +4.2 -1.85365386 +4.3 -1.84372625 +4.4 -1.83433686 +4.5 -1.82543353 +4.6 -1.81704619 +4.7 -1.80918198 +4.8 -1.80179735 +4.9 -1.79488655 +5.0 -1.78843866 +5.1 -1.78244680 +5.2 -1.77691266 +5.3 -1.77185654 +5.4 -1.76734873 +5.5 -1.76367748 +5.6 -1.76138090 +5.7 -1.76022180 +5.8 -1.75950054 +5.9 -1.75893359 +6.0 -1.75843376 +6.1 -1.75796995 +6.2 -1.75752180 +6.3 -1.75708275 +6.4 -1.75664667 +6.5 -1.75621405 +6.6 -1.75578227 +6.7 -1.75535293 +6.8 -1.75491766 +6.9 -1.75448163 +7.0 -1.75403972 +7.5 -1.75171252 +8.0 -1.74917579 +8.5 -1.74648348 +9.0 -1.74373908 +9.5 -1.74104980 +10.0 -1.73848811 diff --git a/H4_cc-pvdz/pes_s2.dat b/H4_cc-pvdz/pes_s2.dat new file mode 100644 index 0000000..7920926 --- /dev/null +++ b/H4_cc-pvdz/pes_s2.dat @@ -0,0 +1,73 @@ +1.0 -1.86302926 +1.1 -1.99798915 +1.2 -2.08925887 +1.3 -2.14981428 +1.35 -2.17142669 +1.4 -2.18840197 +1.45 -2.20142187 +1.5 -2.21106115 +1.55 -2.21780570 +1.6 -2.22207091 +1.65 -2.22421041 +1.7 -2.22452977 +1.75 -2.22328915 +1.8 -2.22071387 +1.85 -2.21699938 +1.9 -2.21231251 +2.0 -2.20058701 +2.1 -2.18648548 +2.2 -2.17072544 +2.3 -2.15385263 +2.4 -2.13628412 +2.5 -2.11833990 +2.6 -2.10026683 +2.7 -2.08225590 +2.8 -2.06445866 +2.9 -2.04699190 +3.0 -2.02994966 +3.1 -2.01340868 +3.2 -1.99743059 +3.3 -1.98206449 +3.4 -1.96734633 +3.5 -1.95330419 +3.6 -1.93996156 +3.7 -1.92735008 +3.8 -1.91550979 +3.9 -1.90450009 +4.0 -1.89438558 +4.1 -1.88524144 +4.2 -1.87710220 +4.3 -1.86996137 +4.4 -1.86377247 +4.5 -1.85805609 +4.6 -1.85299408 +4.7 -1.84861939 +4.8 -1.84454067 +4.9 -1.84069227 +5.0 -1.83701592 +5.1 -1.83348240 +5.2 -1.83006909 +5.3 -1.82676886 +5.4 -1.82355665 +5.5 -1.82043724 +5.6 -1.81739929 +5.7 -1.81443322 +5.8 -1.81154103 +5.9 -1.80872533 +6.0 -1.80597752 +6.1 -1.80329072 +6.2 -1.80065454 +6.3 -1.79805914 +6.4 -1.79550403 +6.5 -1.79300230 +6.6 -1.79057598 +6.7 -1.78823378 +6.8 -1.78598452 +6.9 -1.78382202 +7.0 -1.78174536 +7.5 -1.77259345 +8.0 -1.76530425 +8.5 -1.75957135 +9.0 -1.75503807 +9.5 -1.75137531 +10.0 -1.74832371 diff --git a/H4_cc-pvdz/pes_s4.dat b/H4_cc-pvdz/pes_s4.dat new file mode 100644 index 0000000..b0a2474 --- /dev/null +++ b/H4_cc-pvdz/pes_s4.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006335 +1.2 -2.12225092 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675484 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026137 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144766 +5.3 -2.00079469 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828541 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783550 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99731848 +6.7 -1.99749714 +6.8 -1.99744911 +6.9 -1.99740171 +7.0 -1.99738197 +7.5 -1.99723291 +8.0 -1.99716714 +8.5 -1.99714107 +9.0 -1.99712745 +9.5 -1.99711897 +10.0 -1.99711649 diff --git a/H4_cc-pvdz/plot_error.gnu b/H4_cc-pvdz/plot_error.gnu index ab12f7f..e08e79c 100644 --- a/H4_cc-pvdz/plot_error.gnu +++ b/H4_cc-pvdz/plot_error.gnu @@ -49,6 +49,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "dark-blue" set xlabel "Distance (a_{0})" set ylabel 'Energy error (Hartree)' @@ -58,8 +59,11 @@ set ylabel 'Energy error (Hartree)' # SYSTEM DEPENDENT PART: plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ - '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ - '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ diff --git a/H4_cc-pvdz/plot_pes.gnu b/H4_cc-pvdz/plot_pes.gnu index 490c3e3..d3bce09 100644 --- a/H4_cc-pvdz/plot_pes.gnu +++ b/H4_cc-pvdz/plot_pes.gnu @@ -22,10 +22,10 @@ set yrange[-2.3:-1.7] ymin=-2.3 ymax=-1.7 # VIEW 2: -set yrange[-2.3:-1.95] -ymin=-2.3 -ymax=-1.95 -set ytics 0.1 +#set yrange[-2.3:-1.95] +#ymin=-2.3 +#ymax=-1.95 +#set ytics 0.1 ################################################################################### ################################################################################### @@ -48,6 +48,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance (a_{0})" set ylabel 'Energy (Hartree)' @@ -87,6 +88,9 @@ set label 20 'FCI' at 8.5,-2.01 rotate by r(a) center tc ls 2 #font 'Verdana,20' plot 'pes_rhf.dat' w l ls 1 notitle, \ 'pes_CISD.dat' w l ls 3 notitle, \ 'pes_CISDT.dat' w l ls 3 notitle, \ + 'pes_s0.dat' w l ls 8 notitle, \ + 'pes_s2.dat' w l ls 8 notitle, \ + 'pes_s4.dat' w l ls 8 notitle, \ 'pes_CIo1.dat' w l ls 4 notitle, \ 'pes_CIo1.5.dat' w l ls 5 notitle, \ 'pes_CIo2.dat' w l ls 4 notitle, \ diff --git a/H8_cc-pvdz/fit_eq.sh b/H8_cc-pvdz/fit_eq.sh index 753c081..5dad2b7 100755 --- a/H8_cc-pvdz/fit_eq.sh +++ b/H8_cc-pvdz/fit_eq.sh @@ -6,6 +6,84 @@ fi gnuplot fit_eq.gnu +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIo1 /g' | + sed 's/a6 /hfCIo1.5 /g' | + sed 's/a7 /hfCIo2 /g' | + sed 's/a8 /hfCIo2.5 /g' | + sed 's/a9 /hfCIo3 /g' | + sed 's/a10/hfCIo3.5 /g' | + sed 's/a11/hfCIo4 /g' | + sed 's/a12/ooCISD /g' | + sed 's/a13/ooCISDT /g' | + sed 's/a14/ooCIo1 /g' | + sed 's/a15/ooCIo1.5 /g' | + sed 's/a16/ooCIo2 /g' | + sed 's/a17/ooCIo2.5 /g' | + sed 's/a18/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | @@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +####################################################################### + #epspdf fit_eq.eps #okular fit_eq.pdf diff --git a/H8_cc-pvdz/force.gnu b/H8_cc-pvdz/force.gnu new file mode 100644 index 0000000..6f02876 --- /dev/null +++ b/H8_cc-pvdz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[1.10:1.30] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.05 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/a_{0}^2)" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/H8_cc-pvdz/force.sh b/H8_cc-pvdz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/H8_cc-pvdz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/H8_cc-pvdz/freq.gnu b/H8_cc-pvdz/freq.gnu new file mode 100644 index 0000000..8ad5c7a --- /dev/null +++ b/H8_cc-pvdz/freq.gnu @@ -0,0 +1,70 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[1.10:1.30] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.05 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +#set ylabel "Vibrational frequency (cm^{-1})" +set ylabel "Force constant (Hartree/a_{0}^2)" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +#u 1:($2*sqrt(2*$4)/2/pi) +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/H8_cc-pvdz/freq.sh b/H8_cc-pvdz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/H8_cc-pvdz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/H8_cc-pvdz/pes_CISDT.dat b/H8_cc-pvdz/pes_CISDT.dat index a09ae85..f9f8715 100644 --- a/H8_cc-pvdz/pes_CISDT.dat +++ b/H8_cc-pvdz/pes_CISDT.dat @@ -46,9 +46,9 @@ 4.9 -3.81707090 5.0 -3.81182743 5.1 -3.80690780 -5.2 -3.73274376 -5.3 -3.72172793 -5.4 -3.71121519 +5.2 -3.80227247 +5.3 -3.79790545 +5.4 -3.79377762 5.5 -3.70118270 5.6 -3.69160831 5.7 -3.68247161 diff --git a/H8_cc-pvdz/pes_CISDTQ.dat b/H8_cc-pvdz/pes_CISDTQ.dat index 17e9efc..e2028f0 100644 --- a/H8_cc-pvdz/pes_CISDTQ.dat +++ b/H8_cc-pvdz/pes_CISDTQ.dat @@ -45,7 +45,7 @@ 4.8 -3.94014444 4.9 -3.93665318 5.0 -3.93594390 -5.1 -3.93747030 +5.1 -3.93578183 5.2 -3.90289429 5.3 -3.93837535 5.4 -3.88882183 diff --git a/H8_cc-pvdz/pes_CISDTQ_2.dat b/H8_cc-pvdz/pes_CISDTQ_2.dat new file mode 100644 index 0000000..2d589dd --- /dev/null +++ b/H8_cc-pvdz/pes_CISDTQ_2.dat @@ -0,0 +1,73 @@ +1.0 -3.44867983 +1.1 -3.81042898 +1.2 -4.06021015 +1.3 -4.23141513 +1.4 -4.34638470 +1.5 -4.42068248 +1.6 -4.46526972 +1.7 -4.48796707 +1.75 -4.49299824 +1.8 -4.49461624 +1.85 -4.49332055 +1.9 -4.48954428 +1.95 -4.48366083 +2.0 -4.47600040 +2.05 -4.46683879 +2.1 -4.45642573 +2.15 -4.44497705 +2.2 -4.43267395 +2.25 -4.41968621 +2.3 -4.40615415 +2.4 -4.37794048 +2.5 -4.34886979 +2.6 -4.31958167 +2.7 -4.29056828 +2.8 -4.26221743 +2.9 -4.23480365 +3.0 -4.20852687 +3.1 -4.18352835 +3.2 -4.15989189 +3.3 -4.13764733 +3.4 -4.11679545 +3.5 -4.09729925 +3.6 -4.07910889 +3.7 -4.06215172 +3.8 -4.04635298 +3.9 -4.03163691 +4.0 -4.01792208 +4.1 -4.00514429 +4.2 -3.99323593 +4.3 -3.98214364 +4.4 -3.97183506 +4.5 -3.96230243 +4.6 -3.95360538 +4.7 -3.94598920 +4.8 -3.94014444 +4.9 -3.93665318 +5.0 -3.89799445 +5.1 -3.93326847 +5.2 -3.93747942 +5.3 -3.90564970 +5.4 -3.88882183 +5.5 -3.87997693 +5.6 -3.97676976 +5.7 -3.89997467 +5.8 -3.94015306 +5.9 -3.94038278 +6.0 -3.96266527 +6.1 -3.93960957 +6.2 -3.93673111 +6.3 -3.86513806 +6.4 -4.03895963 +6.5 -3.93781661 +6.6 -3.93832607 +6.7 -3.85655984 +6.8 -3.94288054 +6.9 -3.94012647 +7.0 -3.94076026 +7.5 -3.94652098 +8.0 -3.94774171 +8.5 -3.94767783 +9.0 -3.94873438 +9.5 -3.94935359 +10.0 -3.94969371 diff --git a/H8_cc-pvdz/pes_CIo3.5.dat b/H8_cc-pvdz/pes_CIo3.5.dat index e4c4e61..74e71ec 100644 --- a/H8_cc-pvdz/pes_CIo3.5.dat +++ b/H8_cc-pvdz/pes_CIo3.5.dat @@ -14,7 +14,7 @@ 2.0 -4.47452976 2.05 -4.46528088 2.1 -4.45477157 -2.15 -4.44397865 +2.15 -4.44321810 2.2 -4.43080612 2.25 -4.41769709 2.3 -4.40403388 @@ -24,7 +24,7 @@ 2.7 -4.28696247 2.8 -4.25809880 2.9 -4.23012189 -3.0 -4.20336385 +3.0 -4.20324296 3.1 -4.17760812 3.2 -4.15331027 3.3 -4.13040147 @@ -38,4 +38,36 @@ 4.1 -3.99578540 4.2 -3.98473607 4.3 -3.97531987 -4.4 -3.96789298 +4.4 -3.96789232 +4.5 -3.96265851 +4.6 -3.95891842 +4.7 -3.95581771 +4.8 -3.95323980 +4.9 -3.95112403 +5.0 -3.94941423 +5.1 -3.94802868 +5.2 -3.94691053 +5.3 -3.94603151 +5.4 -3.94539819 +5.5 -3.94504170 +5.6 -3.94491591 +5.7 -3.94491552 +5.8 -3.94496607 +5.9 -3.94503409 +6.0 -3.94510515 +6.1 -3.94517290 +6.2 -3.94523881 +6.3 -3.94529835 +6.4 -3.94535750 +6.5 -3.94541198 +6.6 -3.94546420 +6.7 -3.94551564 +6.8 -3.94556555 +6.9 -3.94561499 +7.0 -3.94566293 +7.5 -3.94588994 +8.0 -3.94606483 +8.5 -3.94616927 +9.0 -3.94620218 +9.5 -3.94617396 +10.0 -3.94610285 diff --git a/H8_cc-pvdz/pes_CIo4.dat b/H8_cc-pvdz/pes_CIo4.dat new file mode 100644 index 0000000..f579cc0 --- /dev/null +++ b/H8_cc-pvdz/pes_CIo4.dat @@ -0,0 +1,73 @@ +1.0 -3.44876411 +1.1 -3.81052488 +1.2 -4.06031798 +1.3 -4.23154114 +1.4 -4.34653287 +1.5 -4.42086305 +1.6 -4.46547860 +1.7 -4.48821217 +1.75 -4.49327662 +1.8 -4.49490662 +1.85 -4.49365132 +1.9 -4.48990496 +1.95 -4.48406113 +2.0 -4.47643341 +2.05 -4.46731300 +2.1 -4.45695796 +2.15 -4.44556572 +2.2 -4.43333350 +2.25 -4.42041035 +2.3 -4.40696202 +2.4 -4.37895402 +2.5 -4.35015981 +2.6 -4.32123376 +2.7 -4.29267965 +2.8 -4.26491219 +2.9 -4.23824856 +3.0 -4.21289430 +3.1 -4.18907573 +3.2 -4.16679368 +3.3 -4.14620058 +3.4 -4.12728527 +3.5 -4.11002010 +3.6 -4.09437671 +3.7 -4.08025341 +3.8 -4.06756903 +3.9 -4.05623999 +4.0 -4.04614078 +4.1 -4.03718026 +4.2 -4.02925035 +4.3 -4.02226694 +4.4 -4.01611140 +4.5 -4.01072566 +4.6 -4.00602007 +4.7 -4.00194364 +4.8 -3.99845427 +4.9 -3.99556471 +5.0 -3.99332599 +5.1 -3.99170687 +5.2 -3.99054747 +5.3 -3.98970457 +5.4 -3.98909376 +5.5 -3.98867009 +5.6 -3.98840020 +5.7 -3.98825769 +5.8 -3.98821476 +5.9 -3.98824545 +6.0 -3.98832794 +6.1 -3.98843389 +6.2 -3.98855475 +6.3 -3.98867392 +6.4 -3.98879013 +6.5 -3.98889822 +6.6 -3.98899639 +6.7 -3.98908682 +6.8 -3.98916912 +6.9 -3.98924260 +7.0 -3.98930878 +7.5 -3.98955843 +8.0 -3.98971201 +8.5 -3.98980744 +9.0 -3.98986573 +9.5 -3.98989985 +10.0 -3.98991851 diff --git a/H8_cc-pvdz/pes_ooCIo1.dat b/H8_cc-pvdz/pes_ooCIo1.dat index fd501e7..1e47929 100644 --- a/H8_cc-pvdz/pes_ooCIo1.dat +++ b/H8_cc-pvdz/pes_ooCIo1.dat @@ -8,3 +8,38 @@ 1.7 -4.41983860 1.75 -4.42483949 1.8 -4.42642854 +1.85 -4.42510914 +1.9 -4.42164116 +1.95 -4.41574328 +2.0 -4.40806196 +2.05 -4.39888236 +2.1 -4.38844700 +2.15 -4.37697014 +2.2 -4.36463605 +2.25 -4.35160645 +2.3 -4.33802094 +2.4 -4.30962834 +2.5 -4.28017620 +2.6 -4.25022479 +2.7 -4.22022010 +2.8 -4.19050008 +2.9 -4.16131470 +3.0 -4.13284500 +3.1 -4.10521666 +3.2 -4.07851248 +3.3 -4.05277983 +3.4 -4.02804056 +3.5 -3.90881540 +3.6 -3.98153577 +3.7 -3.90642832 +3.8 -3.85221936 +3.8 -3.85221936 +3.9 -3.83580483 +4.0 -3.82072758 +4.1 -3.80578873 +4.2 -3.73994722 +4.3 -3.72346894 +4.4 -3.70780332 +4.5 -3.69287848 +4.6 -3.67864836 +4.7 -3.66507479 diff --git a/H8_cc-pvdz/pes_s0.dat b/H8_cc-pvdz/pes_s0.dat new file mode 100644 index 0000000..f8a76d2 --- /dev/null +++ b/H8_cc-pvdz/pes_s0.dat @@ -0,0 +1,73 @@ +1.0 -3.31560583 +1.1 -3.67345529 +1.2 -3.92108298 +1.3 -4.09011419 +1.4 -4.20317509 +1.5 -4.27558389 +1.6 -4.31810857 +1.7 -4.33895084 +1.75 -4.34312718 +1.8 -4.34368537 +1.85 -4.34117777 +1.9 -4.33608040 +1.95 -4.32877849 +2.0 -4.31959393 +2.05 -4.30880703 +2.1 -4.29665591 +2.15 -4.28334926 +2.2 -4.26906134 +2.25 -4.25394848 +2.3 -4.23814705 +2.4 -4.20494351 +2.5 -4.17024740 +2.6 -4.13466422 +2.7 -4.09866444 +2.8 -4.06262311 +2.9 -4.02684096 +3.0 -3.99154988 +3.1 -3.95691223 +3.2 -3.92304304 +3.3 -3.89003311 +3.4 -3.85795288 +3.5 -3.82685238 +3.6 -3.79676000 +3.7 -3.76768987 +3.8 -3.73965077 +3.9 -3.71266158 +4.0 -3.68665704 +4.1 -3.66160127 +4.2 -3.63752243 +4.3 -3.61444808 +4.4 -3.59233497 +4.5 -3.57119073 +4.6 -3.55088759 +4.7 -3.53150900 +4.8 -3.51301607 +4.9 -3.49524299 +5.0 -3.47844661 +5.1 -3.46230036 +5.2 -3.44692498 +5.3 -3.43229654 +5.4 -3.41837632 +5.5 -3.40513915 +5.6 -3.39256165 +5.7 -3.38062556 +5.8 -3.36931093 +5.9 -3.35860225 +6.0 -3.34849949 +6.1 -3.33896696 +6.2 -3.32999220 +6.3 -3.32156317 +6.4 -3.31367071 +6.5 -3.30630079 +6.6 -3.29943629 +6.7 -3.29307305 +6.8 -3.28720090 +6.9 -3.28181012 +7.0 -3.27690651 +7.5 -3.26506561 +8.0 -3.25977570 +8.5 -3.25467323 +9.0 -3.24975660 +9.5 -3.24509435 +10.0 -3.24073465 diff --git a/H8_cc-pvdz/pes_s2.dat b/H8_cc-pvdz/pes_s2.dat new file mode 100644 index 0000000..de1edec --- /dev/null +++ b/H8_cc-pvdz/pes_s2.dat @@ -0,0 +1,73 @@ +1.0 -3.33916433 +1.1 -3.69806627 +1.2 -3.94517910 +1.3 -4.11364069 +1.4 -4.22603903 +1.5 -4.29830468 +1.6 -4.34058254 +1.7 -4.36076353 +1.75 -4.36449746 +1.8 -4.36472338 +1.85 -4.36195570 +1.9 -4.35662737 +1.95 -4.34910646 +2.0 -4.33970798 +2.05 -4.32870840 +2.1 -4.31635289 +2.15 -4.30286027 +2.2 -4.28841336 +2.25 -4.27316607 +2.3 -4.25724727 +2.4 -4.22383598 +2.5 -4.18897149 +2.6 -4.15328886 +2.7 -4.11727770 +2.8 -4.08133305 +2.9 -4.04578344 +3.0 -4.01087094 +3.1 -3.97672172 +3.2 -3.94340320 +3.3 -3.91099423 +3.4 -3.87958377 +3.5 -3.84924415 +3.6 -3.82002034 +3.7 -3.79194366 +3.8 -3.76507981 +3.9 -3.73960937 +4.0 -3.71559415 +4.1 -3.69358428 +4.2 -3.67471751 +4.3 -3.65884067 +4.4 -3.64477913 +4.5 -3.63183586 +4.6 -3.61982462 +4.7 -3.60857329 +4.8 -3.59801881 +4.9 -3.58802359 +5.0 -3.57875128 +5.1 -3.56984624 +5.2 -3.56158949 +5.3 -3.55387426 +5.4 -3.54666565 +5.5 -3.53993894 +5.6 -3.53367596 +5.7 -3.52785272 +5.8 -3.52245193 +5.9 -3.51747414 +6.0 -3.51284509 +6.1 -3.50861212 +6.2 -3.50583654 +6.3 -3.50411399 +6.4 -3.50256630 +6.5 -3.50114580 +6.6 -3.49977906 +6.7 -3.49851865 +6.8 -3.49733661 +6.9 -3.49622039 +7.0 -3.49516315 +7.5 -3.49057868 +8.0 -3.48674306 +8.5 -3.48338872 +9.0 -3.48039705 +9.5 -3.47770672 +10.0 -3.47527631 diff --git a/H8_cc-pvdz/pes_s4.dat b/H8_cc-pvdz/pes_s4.dat new file mode 100644 index 0000000..cd3439f --- /dev/null +++ b/H8_cc-pvdz/pes_s4.dat @@ -0,0 +1,11 @@ +1.0 -3.44560708 +1.1 -3.80696785 +1.2 -4.05643154 +1.3 -4.22728382 +1.4 -4.34191147 +1.5 -4.41586547 +1.6 -4.46004749 +1.7 -4.48233094 +1.75 -4.48715045 +1.8 -4.48855708 +1.85 -4.48703167 diff --git a/H8_cc-pvdz/plot_error.gnu b/H8_cc-pvdz/plot_error.gnu index f580171..e1e103d 100644 --- a/H8_cc-pvdz/plot_error.gnu +++ b/H8_cc-pvdz/plot_error.gnu @@ -21,7 +21,7 @@ ymin=1.0e-4 ymax=1.0 # VIEW 1 set logscale y -set yrange[1.0e-5:1.0] +set yrange[1.0e-4:1.0] set format y "10^{%T}" # VIEW 2 @@ -49,6 +49,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance (a_{0})" set ylabel 'Energy error (Hartree)' @@ -58,15 +59,19 @@ set ylabel 'Energy error (Hartree)' # SYSTEM DEPENDENT PART: plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ - '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ - '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ - '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo2.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo3.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo3.5.dat' using 1:($4-$2) w l ls 5 notitle, \ + '< paste pes_fci.dat pes_CIo4.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_fci.dat' using 1:($4-$2) w l ls 2 notitle unset ylabel diff --git a/H8_cc-pvdz/plot_pes.gnu b/H8_cc-pvdz/plot_pes.gnu index 2002719..5661fb5 100644 --- a/H8_cc-pvdz/plot_pes.gnu +++ b/H8_cc-pvdz/plot_pes.gnu @@ -43,6 +43,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance (a_{0})" set ylabel 'Energy (Hartree)' @@ -82,15 +83,19 @@ set label 4 'CISDTQ' at 6.0,-3.970 rotate by r(a) center tc ls 3 #font 'Verdana #set label 20 'FCI' at 8.0,-4.20 rotate by r(a) center tc ls 2 #font 'Verdana,20' plot 'pes_rhf.dat' w l ls 1 notitle, \ - 'pes_CISD.dat' w l ls 3 notitle, \ - 'pes_CISDT.dat' w l ls 3 notitle, \ - 'pes_CISDTQ.dat' w l ls 3 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, \ 'pes_CIo1.dat' w l ls 4 notitle, \ 'pes_CIo1.5.dat' w l ls 5 notitle, \ 'pes_CIo2.dat' w l ls 4 notitle, \ 'pes_CIo2.5.dat' w l ls 5 notitle, \ 'pes_CIo3.dat' w l ls 4 notitle, \ 'pes_CIo3.5.dat' w l ls 5 notitle, \ + 'pes_CIo4.dat' w l ls 4 notitle, \ 'pes_fci.dat' w l ls 2 notitle unset label diff --git a/HF_cc-pvdz/fit_eq.sh b/HF_cc-pvdz/fit_eq.sh index 753c081..5dad2b7 100755 --- a/HF_cc-pvdz/fit_eq.sh +++ b/HF_cc-pvdz/fit_eq.sh @@ -6,6 +6,84 @@ fi gnuplot fit_eq.gnu +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIo1 /g' | + sed 's/a6 /hfCIo1.5 /g' | + sed 's/a7 /hfCIo2 /g' | + sed 's/a8 /hfCIo2.5 /g' | + sed 's/a9 /hfCIo3 /g' | + sed 's/a10/hfCIo3.5 /g' | + sed 's/a11/hfCIo4 /g' | + sed 's/a12/ooCISD /g' | + sed 's/a13/ooCISDT /g' | + sed 's/a14/ooCIo1 /g' | + sed 's/a15/ooCIo1.5 /g' | + sed 's/a16/ooCIo2 /g' | + sed 's/a17/ooCIo2.5 /g' | + sed 's/a18/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | @@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +####################################################################### + #epspdf fit_eq.eps #okular fit_eq.pdf diff --git a/HF_cc-pvdz/force.gnu b/HF_cc-pvdz/force.gnu new file mode 100644 index 0000000..8bf4f61 --- /dev/null +++ b/HF_cc-pvdz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[2.10:2.90] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/{\305}^{2})" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/HF_cc-pvdz/force.sh b/HF_cc-pvdz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/HF_cc-pvdz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/HF_cc-pvdz/freq.gnu b/HF_cc-pvdz/freq.gnu new file mode 100644 index 0000000..c9461f0 --- /dev/null +++ b/HF_cc-pvdz/freq.gnu @@ -0,0 +1,82 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[4100:4700] +set ytics 100 +#set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Vibrational frequency (cm^{-1})" +#set ylabel "Force constant (Hartree/a_{0}^2)" + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + +mass1=1.0078250321 +mass2=18.9984032 +mu=mass1*mass2/(mass1+mass2)*amu + +#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/HF_cc-pvdz/freq.sh b/HF_cc-pvdz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/HF_cc-pvdz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/HF_cc-pvdz/pes_fci.dat b/HF_cc-pvdz/pes_fci.dat index 902b0f1..838f3eb 100644 --- a/HF_cc-pvdz/pes_fci.dat +++ b/HF_cc-pvdz/pes_fci.dat @@ -40,15 +40,3 @@ 5.0 -100.02701484 5.5 -100.02701394 6.0 -100.02701381 -6.5 -99.36398538 -7.0 -99.35817127 -7.5 -99.35308077 -8.0 -99.34863255 -8.5 -99.34471208 -9.0 -99.34123026 -9.5 -99.33811728 -10.0 -99.33531742 -10.5 -99.33278554 -11.0 -99.33048483 -11.5 -99.32838502 -12.0 -99.32646099 diff --git a/HF_cc-pvdz/pes_ooCISDT.dat b/HF_cc-pvdz/pes_ooCISDT.dat index f524bfe..bada38c 100644 --- a/HF_cc-pvdz/pes_ooCISDT.dat +++ b/HF_cc-pvdz/pes_ooCISDT.dat @@ -1,18 +1,18 @@ -0.5 -99.51220852 -0.55 -99.76680730 -0.6 -99.93803357 -0.65 -100.05238589 -0.7 -100.12752355 -0.75 -100.17537432 -0.8 -100.20412529 -0.85 -100.21948164 -0.9 -100.22546514 -0.95 -100.22493042 -1.0 -100.21990882 -1.05 -100.21185481 -1.1 -100.20181622 -1.15 -100.19055305 -1.2 -100.17862377 +0.5 -99.51269490 +0.55 -99.76729711 +0.6 -99.93851985 +0.65 -100.05287717 +0.7 -100.12802196 +0.75 -100.17588138 +0.8 -100.20464128 +0.85 -100.22000548 +0.9 -100.22599402 +0.95 -100.22545972 +1.0 -100.22043473 +1.05 -100.21237346 +1.1 -100.20232477 +1.15 -100.19105246 +1.2 -100.17911745 1.25 -100.16644202 1.3 -100.15431411 1.35 -100.14246612 @@ -31,12 +31,12 @@ 2.5 -100.02778128 2.6 -100.02673305 2.7 -100.02586093 -2.8 -100.02489018 +2.8 -100.02523615 2.9 -100.02478896 3.0 -100.02446880 3.5 -100.02380441 4.0 -100.02366771 4.5 -100.02364021 -5.0 -100.02312692 +5.0 -100.02363480 5.5 -100.02363463 -6.0 -100.02343374 +6.0 -100.02363434 diff --git a/HF_cc-pvdz/pes_ooCISDT_1.dat b/HF_cc-pvdz/pes_ooCISDT_1.dat index 26ccd45..5257bb3 100644 --- a/HF_cc-pvdz/pes_ooCISDT_1.dat +++ b/HF_cc-pvdz/pes_ooCISDT_1.dat @@ -1,42 +1,42 @@ -0.5 -99.51217173 -0.55 -99.76676670 -0.6 -99.93797899 -0.65 -100.05232239 -0.7 -100.12745134 -0.75 -100.17529362 -0.8 -100.20403649 -0.85 -100.21938502 -0.9 -100.22536098 -0.95 -100.22481830 -1.0 -100.21979003 -1.05 -100.21173351 -1.1 -100.20168986 -1.15 -100.19042216 -1.2 -100.17848883 -1.25 -100.16630013 -1.3 -100.15417132 -1.35 -100.14231951 -1.4 -100.13140113 -1.45 -100.12054552 -1.5 -100.11032040 -1.6 -100.09192834 -1.7 -100.07637322 -1.8 -100.06359093 -1.9 -100.05337998 -2.0 -100.04544304 -2.1 -100.03942375 -2.2 -100.03495027 -2.3 -100.03167468 -2.4 -100.02929924 -2.5 -100.02758678 -2.6 -100.02635671 -2.7 -100.02547555 -2.8 -100.02484525 -2.9 -100.02439479 -3.0 -100.02407281 -3.5 -100.02340727 -4.0 -100.02327082 -4.5 -100.02324369 -5.0 -100.02323896 -5.5 -100.02323804 -6.0 -100.02323775 +0.5 -99.51220852 +0.55 -99.76680730 +0.6 -99.93803357 +0.65 -100.05238589 +0.7 -100.12752355 +0.75 -100.17537432 +0.8 -100.20412529 +0.85 -100.21948164 +0.9 -100.22546514 +0.95 -100.22493042 +1.0 -100.21990882 +1.05 -100.21185481 +1.1 -100.20181622 +1.15 -100.19055305 +1.2 -100.17862377 +1.25 -100.16644202 +1.3 -100.15431411 +1.35 -100.14246612 +1.4 -100.13155221 +1.45 -100.12070017 +1.5 -100.11047834 +1.6 -100.09209283 +1.7 -100.07654383 +1.8 -100.06376715 +1.9 -100.05356120 +2.0 -100.04562830 +2.1 -100.03961230 +2.2 -100.03514123 +2.3 -100.03186721 +2.4 -100.02949294 +2.5 -100.02778128 +2.6 -100.02673305 +2.7 -100.02586093 +2.8 -100.02523615 +2.9 -100.02478896 +3.0 -100.02446880 +3.5 -100.02380441 +4.0 -100.02366771 +4.5 -100.02364021 +5.0 -100.02363480 +5.5 -100.02363463 +6.0 -100.02363434 diff --git a/HF_cc-pvdz/pes_ooCIo2.5.dat b/HF_cc-pvdz/pes_ooCIo2.5.dat index 4b724cc..f3899fd 100644 --- a/HF_cc-pvdz/pes_ooCIo2.5.dat +++ b/HF_cc-pvdz/pes_ooCIo2.5.dat @@ -1,37 +1,37 @@ 0.5 -99.51017843 0.55 -99.76465388 0.6 -99.93576075 -0.65 -100.04998747 -0.7 -100.12500986 -0.75 -100.17275569 -0.8 -100.20139117 -0.85 -100.21664723 -0.9 -100.22251575 -0.95 -100.22182235 -1.0 -100.21668778 -1.05 -100.20851969 -1.1 -100.19836982 -1.15 -100.18696689 -1.2 -100.17487748 -1.25 -100.16252119 -1.3 -100.15019021 -1.35 -100.13810008 -1.4 -100.12641587 -1.45 -100.11523691 -1.5 -100.10463445 -1.6 -100.08519963 +0.65 -100.05001799 +0.7 -100.12503738 +0.75 -100.17277121 +0.8 -100.20141478 +0.85 -100.21665469 +0.9 -100.22251507 +0.95 -100.22186088 +1.0 -100.21671991 +1.05 -100.20854497 +1.1 -100.19838000 +1.15 -100.18698026 +1.2 -100.17489818 +1.25 -100.16254053 +1.3 -100.15020732 +1.35 -100.13811626 +1.4 -100.12806988 +1.45 -100.11708460 +1.5 -100.10672544 +1.6 -100.08796122 1.7 -100.07185966 -1.8 -100.05459680 -1.9 -100.04297212 -2.0 -100.03829215 +1.8 -100.05844511 +1.9 -100.04754304 +2.0 -100.03885483 2.1 -100.03209468 2.2 -100.02693959 2.3 -100.02305832 -2.4 -100.01516894 -2.5 -100.01418225 +2.4 -100.02015197 +2.5 -100.01797616 2.6 -100.01634246 2.7 -100.01511384 -2.8 -100.01329289 +2.8 -100.01418436 2.9 -100.01347868 3.0 -100.01293889 3.5 -100.01158797 diff --git a/HF_cc-pvdz/pes_ooCIo2.dat b/HF_cc-pvdz/pes_ooCIo2.dat index c37fb48..8b84485 100644 --- a/HF_cc-pvdz/pes_ooCIo2.dat +++ b/HF_cc-pvdz/pes_ooCIo2.dat @@ -16,12 +16,12 @@ 1.25 -100.16063376 1.3 -100.14810100 1.35 -100.13578471 -1.4 -100.12437479 -1.45 -100.11282453 -1.5 -100.10156295 -1.6 -100.08163129 -1.7 -100.06375822 -1.8 -100.05024702 +1.4 -100.12430385 +1.45 -100.11291705 +1.5 -100.10210110 +1.6 -100.08226593 +1.7 -100.06494618 +1.8 -100.05020228 1.9 -100.03791617 2.0 -100.02785802 2.1 -100.01979127 diff --git a/HF_cc-pvdz/pes_s0.dat b/HF_cc-pvdz/pes_s0.dat new file mode 100644 index 0000000..696b589 --- /dev/null +++ b/HF_cc-pvdz/pes_s0.dat @@ -0,0 +1,54 @@ +0.5 -99.37072351 +0.55 -99.62328742 +0.6 -99.79259484 +0.65 -99.90590655 +0.7 -99.98067739 +0.75 -100.02866041 +0.8 -100.05696293 +0.85 -100.06985363 +0.9 -100.07207183 +0.95 -100.06800751 +1.0 -100.06010622 +1.05 -100.04901705 +1.1 -100.03661985 +1.15 -100.02390100 +1.2 -100.01098812 +1.25 -99.99821022 +1.3 -99.98581441 +1.35 -99.97394090 +1.4 -99.96314063 +1.45 -99.95247478 +1.5 -99.94265388 +1.6 -99.92514012 +1.7 -99.91032696 +1.8 -99.89808877 +1.9 -99.88827254 +2.0 -99.88058617 +2.1 -99.87452891 +2.2 -99.86951754 +2.3 -99.86509582 +2.4 -99.86107011 +2.5 -99.85742181 +2.6 -99.85416989 +2.7 -99.85131336 +2.8 -99.84881749 +2.9 -99.84664746 +3.0 -99.84477852 +3.5 -99.83892717 +4.0 -99.83682485 +4.5 -99.83669146 +5.0 -99.83745604 +5.5 -99.83846812 +6.0 -99.83942547 +6.5 -99.84025919 +7.0 -99.84097270 +7.5 -99.84158057 +8.0 -99.84210304 +8.5 -99.84256456 +9.0 -99.84296828 +9.5 -99.84332715 +10.0 -99.84364780 +10.5 -99.84392395 +11.0 -99.84418570 +11.5 -99.84442475 +12.0 -99.84463551 diff --git a/HF_cc-pvdz/pes_s2.dat b/HF_cc-pvdz/pes_s2.dat new file mode 100644 index 0000000..0b8c9c8 --- /dev/null +++ b/HF_cc-pvdz/pes_s2.dat @@ -0,0 +1,54 @@ +0.5 -99.39515093 +0.55 -99.64741238 +0.6 -99.81731374 +0.65 -99.93032375 +0.7 -100.00423651 +0.75 -100.05104094 +0.8 -100.07880182 +0.85 -100.09317368 +0.9 -100.09834195 +0.95 -100.09728291 +1.0 -100.09215910 +1.05 -100.08513422 +1.1 -100.07590732 +1.15 -100.06525957 +1.2 -100.05412591 +1.25 -100.04288607 +1.3 -100.03177049 +1.35 -100.02066697 +1.4 -100.01055594 +1.45 -100.00115600 +1.5 -99.99209029 +1.6 -99.97590636 +1.7 -99.96240334 +1.8 -99.95147722 +1.9 -99.94289244 +2.0 -99.93631107 +2.1 -99.93133127 +2.2 -99.92759463 +2.3 -99.92485994 +2.4 -99.92293717 +2.5 -99.92162472 +2.6 -99.92074374 +2.7 -99.92015886 +2.8 -99.91977714 +2.9 -99.91953509 +3.0 -99.91938787 +3.5 -99.91926443 +4.0 -99.91935850 +4.5 -99.91941070 +5.0 -99.91941457 +5.5 -99.91939514 +6.0 -99.91937101 +6.5 -99.91934739 +7.0 -99.91932658 +7.5 -99.91930816 +8.0 -99.91929094 +8.5 -99.91927716 +9.0 -99.91926390 +9.5 -99.91925191 +10.0 -99.91924142 +10.5 -99.91923244 +11.0 -99.91922283 +11.5 -99.91921519 +12.0 -99.91920763 diff --git a/HF_cc-pvdz/pes_s4.dat b/HF_cc-pvdz/pes_s4.dat new file mode 100644 index 0000000..5d2533b --- /dev/null +++ b/HF_cc-pvdz/pes_s4.dat @@ -0,0 +1,54 @@ +0.5 -99.51184514 +0.55 -99.76643134 +0.6 -99.93762296 +0.65 -100.05198190 +0.7 -100.12718640 +0.75 -100.17515406 +0.8 -100.20399214 +0.85 -100.21927392 +0.9 -100.22505756 +0.95 -100.22432249 +1.0 -100.21915069 +1.05 -100.21097009 +1.1 -100.20083702 +1.15 -100.18953043 +1.2 -100.17759008 +1.25 -100.16541979 +1.3 -100.15331638 +1.35 -100.14147516 +1.4 -100.13016821 +1.45 -100.11935053 +1.5 -100.10915419 +1.6 -100.09078203 +1.7 -100.07517650 +1.8 -100.06226657 +1.9 -100.05185708 +2.0 -100.04366305 +2.1 -100.03733785 +2.2 -100.03252069 +2.3 -100.02888089 +2.4 -100.02614455 +2.5 -100.02409378 +2.6 -100.02256024 +2.7 -100.02141592 +2.8 -100.02056305 +2.9 -100.01992852 +3.0 -100.01945794 +3.5 -100.01842862 +4.0 -100.01828088 +4.5 -100.01839135 +5.0 -100.01857349 +5.5 -100.01875539 +6.0 -100.01891324 +6.5 -100.01904537 +7.0 -100.01915601 +7.5 -100.01924916 +8.0 -100.01932841 +8.5 -100.01939751 +9.0 -100.01945749 +9.5 -100.01951031 +10.0 -100.01955730 +10.5 -100.01959826 +11.0 -100.01963599 +11.5 -100.01967027 +12.0 -100.01970078 diff --git a/HF_cc-pvdz/pes_s4.e2.dat b/HF_cc-pvdz/pes_s4.e2.dat deleted file mode 100644 index 55164c4..0000000 --- a/HF_cc-pvdz/pes_s4.e2.dat +++ /dev/null @@ -1,54 +0,0 @@ -0.5 -99.50814270 -0.55 -99.76254856 -0.6 -99.93356150 -0.65 -100.04769457 -0.7 -100.12260149 -0.75 -100.17020832 -0.8 -100.19870099 -0.85 -100.21378312 -0.9 -100.21947421 -0.95 -100.21862522 -1.0 -100.21326444 -1.05 -100.20483997 -1.1 -100.19439045 -1.15 -100.18266670 -1.2 -100.17021618 -1.25 -100.15743972 -1.3 -100.14463113 -1.35 -100.13200299 -1.4 -100.11970674 -1.45 -100.10784579 -1.5 -100.09648892 -1.6 -100.07543416 -1.7 -100.05667951 -1.8 -100.04019983 -1.9 -100.02588754 -2.0 -100.01358590 -2.1 -100.00310338 -2.2 -99.99423212 -2.3 -99.98675958 -2.4 -99.98048569 -2.5 -99.97522934 -2.6 -99.97083099 -2.7 -99.96715541 -2.8 -99.96408534 -2.9 -99.96152092 -3.0 -99.95937931 -3.5 -99.95288982 -4.0 -99.95016160 -4.5 -99.94903415 -5.0 -99.94860691 -5.5 -99.94845830 -6.0 -99.94840252 -6.5 -99.94837506 -7.0 -99.94835585 -7.5 -99.94834017 -8.0 -99.94832678 -8.5 -99.94831447 -9.0 -99.94830399 -9.5 -99.94829450 -10.0 -99.94828590 -10.5 -99.94827668 -11.0 -99.94827043 -11.5 -99.94826388 -12.0 -99.94825766 diff --git a/HF_cc-pvdz/pes_s6.e3.dat b/HF_cc-pvdz/pes_s6.e3.dat deleted file mode 100644 index aaab5c5..0000000 --- a/HF_cc-pvdz/pes_s6.e3.dat +++ /dev/null @@ -1,54 +0,0 @@ -0.5 -99.50950883 -0.55 -99.76393796 -0.6 -99.93498316 -0.65 -100.04915751 -0.7 -100.12411393 -0.75 -100.17177871 -0.8 -100.20033767 -0.85 -100.21549464 -0.9 -100.22126999 -0.95 -100.22051564 -1.0 -100.21526198 -1.05 -100.20695905 -1.1 -100.19664830 -1.15 -100.18508383 -1.2 -100.17281672 -1.25 -100.16025179 -1.3 -100.14768699 -1.35 -100.13533899 -1.4 -100.12336347 -1.45 -100.11186814 -1.5 -100.10092553 -1.6 -100.08085902 -1.7 -100.06332039 -1.8 -100.04828868 -1.9 -100.03563938 -2.0 -100.02517474 -2.1 -100.01664420 -2.2 -100.00976847 -2.3 -100.00426782 -2.4 -99.99988345 -2.5 -99.99639301 -2.6 -99.99361178 -2.7 -99.99139112 -2.8 -99.98961192 -2.9 -99.98817986 -3.0 -99.98702069 -3.5 -99.98367985 -4.0 -99.98224723 -4.5 -99.98151605 -5.0 -99.98108757 -5.5 -99.98080286 -6.0 -99.98059297 -6.5 -99.98042622 -7.0 -99.98028830 -7.5 -99.98017175 -8.0 -99.98007210 -8.5 -99.97998525 -9.0 -99.97990936 -9.5 -99.97984237 -10.0 -99.97978284 -10.5 -99.97973009 -11.0 -99.97968186 -11.5 -99.97963823 -12.0 -99.97959892 diff --git a/HF_cc-pvdz/pes_s8.e4.dat b/HF_cc-pvdz/pes_s8.e4.dat deleted file mode 100644 index d4a0bd3..0000000 --- a/HF_cc-pvdz/pes_s8.e4.dat +++ /dev/null @@ -1,54 +0,0 @@ -0.5 -99.51410816 -0.55 -99.76878330 -0.6 -99.94007629 -0.65 -100.05450145 -0.7 -100.12971426 -0.75 -100.17764291 -0.8 -100.20647470 -0.85 -100.22191455 -0.9 -100.22798382 -0.95 -100.22753585 -1.0 -100.22260318 -1.05 -100.21463921 -1.1 -100.20468956 -1.15 -100.19351161 -1.2 -100.18166793 -1.25 -100.16956394 -1.3 -100.15750581 -1.35 -100.14571656 -1.4 -100.13435740 -1.45 -100.12354091 -1.5 -100.11334330 -1.6 -100.09497207 -1.7 -100.07939532 -1.8 -100.06655466 -1.9 -100.05625660 -2.0 -100.04821326 -2.1 -100.04207797 -2.2 -100.03748729 -2.3 -100.03409945 -2.4 -100.03162058 -2.5 -100.02981537 -2.6 -100.02850353 -2.7 -100.02755137 -2.8 -100.02685995 -2.9 -100.02635711 -3.0 -100.02599054 -3.5 -100.02518654 -4.0 -100.02499477 -4.5 -100.02495094 -5.0 -100.02494673 -5.5 -100.02495222 -6.0 -100.02495925 -6.5 -100.02496569 -7.0 -100.02497123 -7.5 -100.02497599 -8.0 -100.02498015 -8.5 -100.02498370 -9.0 -100.02498682 -9.5 -100.02498955 -10.0 -100.02499207 -10.5 -100.02499424 -11.0 -100.02499629 -11.5 -100.02499809 -12.0 -100.02499978 diff --git a/HF_cc-pvdz/plot_error.gnu b/HF_cc-pvdz/plot_error.gnu index a9b13d5..1af8c7b 100644 --- a/HF_cc-pvdz/plot_error.gnu +++ b/HF_cc-pvdz/plot_error.gnu @@ -48,6 +48,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy error (Hartree)' @@ -57,8 +58,11 @@ set ylabel 'Energy error (Hartree)' # SYSTEM DEPENDENT PART: plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ - '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ diff --git a/HF_cc-pvdz/plot_pes.gnu b/HF_cc-pvdz/plot_pes.gnu index 82b14c1..769d806 100644 --- a/HF_cc-pvdz/plot_pes.gnu +++ b/HF_cc-pvdz/plot_pes.gnu @@ -46,6 +46,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' @@ -91,6 +92,9 @@ set label 20 'FCI' at 5.0,-100.037 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_s0.dat' w l ls 8 notitle, \ + 'pes_s2.dat' w l ls 8 notitle, \ + 'pes_s4.dat' w l ls 8 notitle, \ 'pes_CIo1.dat' w l ls 4 notitle, \ 'pes_CIo1.5.dat' w l ls 5 notitle, \ 'pes_CIo2.dat' w l ls 4 notitle, \ @@ -108,8 +112,8 @@ fit [1.0:1.5] [*:*] f(x) 'pes_rhf.dat' u 1:($2) via a,b set label 1 'RHF' at 1.2,-99.90 rotate by r(a) center tc ls 1 #font 'Verdana,20' fit [4.0:6.0] [*:*] f(x) 'pes_CISD.dat' u 1:($2) via a,b set label 2 'ooCISD' at 5.0,-99.951 rotate by r(a) center tc ls 3 #font 'Verdana,20' -fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b -set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20' +#fit [4.0:6.0] [*:*] f(x) 'pes_CISDT.dat' u 1:($2) via a,b +#set label 3 'ooCISDT' at 5.0,-100.018 rotate by r(a) center tc ls 3 #font 'Verdana,20' #fit [2.5:3.5] [*:*] f(x) 'pes_CISDTQ.dat' u 1:($2) via a,b #set label 4 'CISDTQ' at 3.0,-100.040 rotate by r(a) center tc ls 3 #font 'Verdana,20' fit [4.0:6.0] [*:*] f(x) 'pes_ooCIo1.dat' u 1:($2) via a,b diff --git a/LiH_cc-pvdz/pes_s4.e2.dat b/LiH_cc-pvdz/pes_s4.e2.dat deleted file mode 100644 index 9498757..0000000 --- a/LiH_cc-pvdz/pes_s4.e2.dat +++ /dev/null @@ -1,89 +0,0 @@ -0.7 -7.65315771 -0.75 -7.72115671 -0.8 -7.77760216 -0.85 -7.82437794 -0.9 -7.86302833 -0.95 -7.89483292 -1.0 -7.92086246 -1.05 -7.94202470 -1.1 -7.95910305 -1.15 -7.97278503 -1.2 -7.98367486 -1.25 -7.99229015 -1.3 -7.99905326 -1.35 -8.00429213 -1.4 -8.00825577 -1.45 -8.01113690 -1.5 -8.01309168 -1.55 -8.01425218 -1.6 -8.01473289 -1.65 -8.01463384 -1.7 -8.01404255 -1.75 -8.01303544 -1.8 -8.01167912 -1.85 -8.01003161 -1.9 -8.00814338 -1.95 -8.00605834 -2.0 -8.00381469 -2.05 -8.00144566 -2.1 -7.99898015 -2.15 -7.99644333 -2.2 -7.99385713 -2.25 -7.99124066 -2.3 -7.98861057 -2.35 -7.98598144 -2.4 -7.98336601 -2.45 -7.98077543 -2.5 -7.97821949 -2.55 -7.97570678 -2.6 -7.97324487 -2.65 -7.97084040 -2.7 -7.96849926 -2.75 -7.96622658 -2.8 -7.96402689 -2.85 -7.96190412 -2.9 -7.95986165 -2.95 -7.95790236 -3.0 -7.95602860 -3.1 -7.95254449 -3.2 -7.94941781 -3.3 -7.94664839 -3.4 -7.94422735 -3.5 -7.94213758 -3.6 -7.94035492 -3.7 -7.93885029 -3.8 -7.93759174 -3.9 -7.93654690 -4.0 -7.93568460 -4.1 -7.93497620 -4.2 -7.93439615 -4.3 -7.93392236 -4.4 -7.93353598 -4.5 -7.93322120 -4.6 -7.93296491 -4.7 -7.93275626 -4.8 -7.93258640 -4.9 -7.93244807 -5.0 -7.93233539 -5.1 -7.93224354 -5.2 -7.93216864 -5.3 -7.93210754 -5.4 -7.93205763 -5.5 -7.93201685 -5.6 -7.93198351 -5.7 -7.93195621 -5.8 -7.93193383 -5.9 -7.93191546 -6.0 -7.93190036 -6.5 -7.93185628 -7.0 -7.93183850 -7.5 -7.93183069 -8.0 -7.93182699 -8.5 -7.93182512 -9.0 -7.93182411 -9.5 -7.93182353 -10.0 -7.93182315 -10.5 -7.93182287 -11.0 -7.93182264 -11.5 -7.93182245 -12.0 -7.93182228 diff --git a/LiH_cc-pvdz/pes_s6.e3.dat b/LiH_cc-pvdz/pes_s6.e3.dat deleted file mode 100644 index e0cf94c..0000000 --- a/LiH_cc-pvdz/pes_s6.e3.dat +++ /dev/null @@ -1,89 +0,0 @@ -0.7 -7.65328457 -0.75 -7.72126544 -0.8 -7.77769595 -0.85 -7.82445902 -0.9 -7.86309843 -0.95 -7.89489340 -1.0 -7.92091443 -1.05 -7.94206909 -1.1 -7.95914069 -1.15 -7.97281669 -1.2 -7.98370133 -1.25 -7.99231226 -1.3 -7.99907185 -1.35 -8.00430805 -1.4 -8.00826975 -1.45 -8.01114953 -1.5 -8.01310340 -1.55 -8.01426332 -1.6 -8.01474364 -1.65 -8.01464435 -1.7 -8.01405292 -1.75 -8.01304574 -1.8 -8.01168941 -1.85 -8.01004192 -1.9 -8.00815375 -1.95 -8.00606881 -2.0 -8.00382528 -2.05 -8.00145641 -2.1 -7.99899108 -2.15 -7.99645449 -2.2 -7.99386854 -2.25 -7.99125236 -2.3 -7.98862261 -2.35 -7.98599386 -2.4 -7.98337885 -2.45 -7.98078874 -2.5 -7.97823332 -2.55 -7.97572118 -2.6 -7.97325991 -2.65 -7.97085614 -2.7 -7.96851576 -2.75 -7.96624392 -2.8 -7.96404514 -2.85 -7.96192336 -2.9 -7.95988197 -2.95 -7.95792383 -3.0 -7.95605130 -3.1 -7.95256991 -3.2 -7.94944625 -3.3 -7.94668009 -3.4 -7.94426249 -3.5 -7.94217622 -3.6 -7.94039705 -3.7 -7.93889576 -3.8 -7.93764037 -3.9 -7.93659843 -4.0 -7.93573875 -4.1 -7.93503268 -4.2 -7.93445469 -4.3 -7.93398269 -4.4 -7.93359786 -4.5 -7.93328440 -4.6 -7.93302922 -4.7 -7.93282153 -4.8 -7.93265246 -4.9 -7.93251481 -5.0 -7.93240268 -5.1 -7.93231129 -5.2 -7.93223678 -5.3 -7.93217597 -5.4 -7.93212632 -5.5 -7.93208574 -5.6 -7.93205254 -5.7 -7.93202536 -5.8 -7.93200308 -5.9 -7.93198478 -6.0 -7.93196974 -6.5 -7.93192575 -7.0 -7.93190797 -7.5 -7.93190019 -8.0 -7.93189655 -8.5 -7.93189478 -9.0 -7.93189389 -9.5 -7.93189342 -10.0 -7.93189315 -10.5 -7.93189297 -11.0 -7.93189284 -11.5 -7.93189274 -12.0 -7.93189265 diff --git a/LiH_cc-pvdz/pes_s8.e4.dat b/LiH_cc-pvdz/pes_s8.e4.dat deleted file mode 100644 index e7c3baf..0000000 --- a/LiH_cc-pvdz/pes_s8.e4.dat +++ /dev/null @@ -1,89 +0,0 @@ -0.7 -7.65350356 -0.75 -7.72146640 -0.8 -7.77788238 -0.85 -7.82463256 -0.9 -7.86325930 -0.95 -7.89504074 -1.0 -7.92104657 -1.05 -7.94218402 -1.1 -7.95923672 -1.15 -7.97289318 -1.2 -7.98375921 -1.25 -7.99235399 -1.3 -7.99910085 -1.35 -8.00432783 -1.4 -8.00828333 -1.45 -8.01115915 -1.5 -8.01311056 -1.55 -8.01426896 -1.6 -8.01474836 -1.65 -8.01464851 -1.7 -8.01405674 -1.75 -8.01304935 -1.8 -8.01169291 -1.85 -8.01004537 -1.9 -8.00815718 -1.95 -8.00607225 -2.0 -8.00382876 -2.05 -8.00145992 -2.1 -7.99899466 -2.15 -7.99645814 -2.2 -7.99387227 -2.25 -7.99125618 -2.3 -7.98862654 -2.35 -7.98599791 -2.4 -7.98338303 -2.45 -7.98079306 -2.5 -7.97823780 -2.55 -7.97572584 -2.6 -7.97326475 -2.65 -7.97086119 -2.7 -7.96852102 -2.75 -7.96624942 -2.8 -7.96405089 -2.85 -7.96192938 -2.9 -7.95988827 -2.95 -7.95793043 -3.0 -7.95605822 -3.1 -7.95257752 -3.2 -7.94945459 -3.3 -7.94668923 -3.4 -7.94427246 -3.5 -7.94218703 -3.6 -7.94040870 -3.7 -7.93890823 -3.8 -7.93765363 -3.9 -7.93661245 -4.0 -7.93575349 -4.1 -7.93504807 -4.2 -7.93447071 -4.3 -7.93399928 -4.4 -7.93361497 -4.5 -7.93330200 -4.6 -7.93304726 -4.7 -7.93283997 -4.8 -7.93267127 -4.9 -7.93253395 -5.0 -7.93242212 -5.1 -7.93233102 -5.2 -7.93225675 -5.3 -7.93219617 -5.4 -7.93214673 -5.5 -7.93210634 -5.6 -7.93207332 -5.7 -7.93204630 -5.8 -7.93202416 -5.9 -7.93200600 -6.0 -7.93199108 -6.5 -7.93194757 -7.0 -7.93193013 -7.5 -7.93192259 -8.0 -7.93191913 -8.5 -7.93191751 -9.0 -7.93191674 -9.5 -7.93191638 -10.0 -7.93191620 -10.5 -7.93191611 -11.0 -7.93191606 -11.5 -7.93191602 -12.0 -7.93191600 diff --git a/N2_cc-pvdz/fit_eq.sh b/N2_cc-pvdz/fit_eq.sh index 753c081..5dad2b7 100755 --- a/N2_cc-pvdz/fit_eq.sh +++ b/N2_cc-pvdz/fit_eq.sh @@ -6,6 +6,84 @@ fi gnuplot fit_eq.gnu +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIo1 /g' | + sed 's/a6 /hfCIo1.5 /g' | + sed 's/a7 /hfCIo2 /g' | + sed 's/a8 /hfCIo2.5 /g' | + sed 's/a9 /hfCIo3 /g' | + sed 's/a10/hfCIo3.5 /g' | + sed 's/a11/hfCIo4 /g' | + sed 's/a12/ooCISD /g' | + sed 's/a13/ooCISDT /g' | + sed 's/a14/ooCIo1 /g' | + sed 's/a15/ooCIo1.5 /g' | + sed 's/a16/ooCIo2 /g' | + sed 's/a17/ooCIo2.5 /g' | + sed 's/a18/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | @@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +####################################################################### + #epspdf fit_eq.eps #okular fit_eq.pdf diff --git a/N2_cc-pvdz/force.gnu b/N2_cc-pvdz/force.gnu new file mode 100644 index 0000000..0fe41d8 --- /dev/null +++ b/N2_cc-pvdz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[5.00:7.50] +set ytics 0.50 +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/{\305}^{2})" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/N2_cc-pvdz/force.sh b/N2_cc-pvdz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/N2_cc-pvdz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/N2_cc-pvdz/freq.gnu b/N2_cc-pvdz/freq.gnu new file mode 100644 index 0000000..2ad9a10 --- /dev/null +++ b/N2_cc-pvdz/freq.gnu @@ -0,0 +1,82 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[2300:2800] +set ytics 100 +#set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Vibrational frequency (cm^{-1})" +#set ylabel "Force constant (Hartree/a_{0}^2)" + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + +mass1=14.003074 +mass2=14.003074 +mu=mass1*mass2/(mass1+mass2)*amu + +#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/N2_cc-pvdz/freq.sh b/N2_cc-pvdz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/N2_cc-pvdz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/N2_cc-pvdz/pes_ooCIo2_0.dat b/N2_cc-pvdz/pes_ooCIo2_0.dat new file mode 100644 index 0000000..5eb4e81 --- /dev/null +++ b/N2_cc-pvdz/pes_ooCIo2_0.dat @@ -0,0 +1,39 @@ +0.7 -107.834205239371 +0.75 -108.309318241072 +0.8 -108.645971080114 +0.85 -108.880464080177 +0.9 -109.039450399921 +0.95 -109.142689352359 +1.0 -109.204956504314 +1.05 -109.237356133873 +1.1 -109.248239633901 +1.15 -109.243870832558 +1.2 -109.228925892648 +1.3 -109.182681143567 +1.4 -109.120679481389 +1.5 -109.062718519926 +1.6 -109.005781273932 +1.7 -108.954704799536 +1.8 -108.906971823620 +1.9 -108.872110655726 +2.0 -108.836716035583 +2.1 -108.809663011119 +2.2 -108.790190123712 +2.3 -108.770908736100 +2.4 -108.754465223846 +2.5 -108.736604790299 +2.6 -108.724591695366 +2.7 -108.717691565608 +2.8 -108.704500055615 +2.9 -108.696805085948 +3.0 -108.689581159401 +3.1 -108.687572971982 +3.2 -108.682253222357 +3.3 -108.673327788683 +3.4 -108.669192574573 +3.5 -108.665563295872 +3.6 -108.662375491484 +3.7 -108.659573443781 +3.8 -108.657109512712 +3.9 -108.654941383018 +4.0 -108.653032108892 diff --git a/N2_cc-pvdz/pes_s0.dat b/N2_cc-pvdz/pes_s0.dat new file mode 100644 index 0000000..e1d5351 --- /dev/null +++ b/N2_cc-pvdz/pes_s0.dat @@ -0,0 +1,39 @@ +0.7 -107.65876778 +0.75 -108.12758137 +0.8 -108.45844378 +0.85 -108.68765480 +0.9 -108.84184612 +0.95 -108.94076849 +1.0 -108.99919537 +1.05 -109.02821376 +1.1 -109.03611374 +1.15 -109.02909323 +1.2 -109.01182832 +1.3 -108.96042333 +1.4 -108.90252928 +1.5 -108.84813832 +1.6 -108.80140436 +1.7 -108.76382343 +1.8 -108.73476689 +1.9 -108.71274852 +2.0 -108.69619586 +2.1 -108.68377935 +2.2 -108.67447016 +2.3 -108.66746748 +2.4 -108.66190815 +2.5 -108.65764020 +2.6 -108.65439604 +2.7 -108.65192514 +2.8 -108.65004302 +2.9 -108.64862233 +3.0 -108.64754721 +3.1 -108.64672782 +3.2 -108.64609784 +3.3 -108.64559652 +3.4 -108.64519488 +3.5 -108.64485487 +3.6 -108.64456437 +3.7 -108.64431866 +3.8 -108.64411211 +3.9 -108.64393981 +4.0 -108.64379662 diff --git a/N2_cc-pvdz/pes_s10.e5.dat b/N2_cc-pvdz/pes_s10.e5.dat deleted file mode 100644 index 9860f41..0000000 --- a/N2_cc-pvdz/pes_s10.e5.dat +++ /dev/null @@ -1,39 +0,0 @@ -0.7 -107.84569932 -0.75 -108.32223600 -0.8 -108.66047387 -0.85 -108.89672678 -0.9 -109.05766212 -0.95 -109.16306302 -1.0 -109.22772127 -1.05 -109.26275567 -1.1 -109.27651720 -1.15 -109.27532387 -1.2 -109.26382433 -1.3 -109.22292704 -1.4 -109.17210166 -1.5 -109.12103135 -1.6 -109.07457995 -1.7 -109.03498417 -1.8 -109.00299758 -1.9 -108.97853307 -2.0 -108.96063461 -2.1 -108.94794880 -2.2 -108.93899029 -2.3 -108.93251392 -2.4 -108.92770547 -2.5 -108.92397728 -2.6 -108.92098065 -2.7 -108.91852307 -2.8 -108.91648213 -2.9 -108.91475566 -3.0 -108.91327009 -3.1 -108.91201146 -3.2 -108.91093459 -3.3 -108.90998384 -3.4 -108.90915773 -3.5 -108.90845334 -3.6 -108.90783123 -3.7 -108.90730277 -3.8 -108.90683590 -3.9 -108.90648108 -4.0 -108.90611148 diff --git a/N2_cc-pvdz/pes_s2.dat b/N2_cc-pvdz/pes_s2.dat new file mode 100644 index 0000000..889135d --- /dev/null +++ b/N2_cc-pvdz/pes_s2.dat @@ -0,0 +1,39 @@ +0.7 -107.68644072 +0.75 -108.15652319 +0.8 -108.48843929 +0.85 -108.71847864 +0.9 -108.87328775 +0.95 -108.97265001 +1.0 -109.03140027 +1.05 -109.06070385 +1.1 -109.06893416 +1.15 -109.06235807 +1.2 -109.04572829 +1.3 -108.99620099 +1.4 -108.94035470 +1.5 -108.88856424 +1.6 -108.84363791 +1.7 -108.80673048 +1.8 -108.77753334 +1.9 -108.75489714 +2.0 -108.73748735 +2.1 -108.72405882 +2.2 -108.71354152 +2.3 -108.70598523 +2.4 -108.70144508 +2.5 -108.69730124 +2.6 -108.69393859 +2.7 -108.69135527 +2.8 -108.68939722 +2.9 -108.68792047 +3.0 -108.68680970 +3.1 -108.68597409 +3.2 -108.68534162 +3.3 -108.68485927 +3.4 -108.68448354 +3.5 -108.68417729 +3.6 -108.68390367 +3.7 -108.68362259 +3.8 -108.68330255 +3.9 -108.68294314 +4.0 -108.68258929 diff --git a/N2_cc-pvdz/pes_s4.dat b/N2_cc-pvdz/pes_s4.dat new file mode 100644 index 0000000..38cd385 --- /dev/null +++ b/N2_cc-pvdz/pes_s4.dat @@ -0,0 +1,4 @@ +0.7 -107.83958531 +0.75 -108.31547672 +0.8 -108.65303122 +0.85 -108.88856751 diff --git a/N2_cc-pvdz/pes_s4.e2.dat b/N2_cc-pvdz/pes_s4.e2.dat deleted file mode 100644 index a284a0f..0000000 --- a/N2_cc-pvdz/pes_s4.e2.dat +++ /dev/null @@ -1,39 +0,0 @@ -0.7 -107.83226968 -0.75 -108.30715324 -0.8 -108.64352533 -0.85 -108.87768101 -0.9 -109.03626419 -0.95 -109.13902251 -1.0 -109.20071803 -1.05 -109.23243806 -1.1 -109.24251851 -1.15 -109.23720611 -1.2 -109.22116138 -1.3 -109.16981277 -1.4 -109.10661335 -1.5 -109.04122045 -1.6 -108.97846492 -1.7 -108.92047454 -1.8 -108.86797078 -1.9 -108.82100586 -2.0 -108.77932106 -2.1 -108.74249767 -2.2 -108.71004491 -2.3 -108.68145303 -2.4 -108.65623776 -2.5 -108.63396156 -2.6 -108.61423987 -2.7 -108.59674412 -2.8 -108.58119205 -2.9 -108.56734610 -3.0 -108.55500297 -3.1 -108.54398971 -3.2 -108.53415663 -3.3 -108.52537431 -3.4 -108.51753081 -3.5 -108.51052406 -3.6 -108.50426467 -3.7 -108.49867169 -3.8 -108.49367208 -3.9 -108.48919805 -4.0 -108.48518996 diff --git a/N2_cc-pvdz/pes_s6.e3.dat b/N2_cc-pvdz/pes_s6.e3.dat deleted file mode 100644 index ea84990..0000000 --- a/N2_cc-pvdz/pes_s6.e3.dat +++ /dev/null @@ -1,39 +0,0 @@ -0.7 -107.83633817 -0.75 -108.31170570 -0.8 -108.64863118 -0.85 -108.88341428 -0.9 -109.04270288 -0.95 -109.14624756 -1.0 -109.20881075 -1.05 -109.24147947 -1.1 -109.25258465 -1.15 -109.24836794 -1.2 -109.23348174 -1.3 -109.18460016 -1.4 -109.12400793 -1.5 -109.06130619 -1.6 -109.00130948 -1.7 -108.94617772 -1.8 -108.89669255 -1.9 -108.85296111 -2.0 -108.81473097 -2.1 -108.78152381 -2.2 -108.75272358 -2.3 -108.72767684 -2.4 -108.70577875 -2.5 -108.68651438 -2.6 -108.66946860 -2.7 -108.65431443 -2.8 -108.64079222 -2.9 -108.62869519 -3.0 -108.61785432 -3.1 -108.60813021 -3.2 -108.59940433 -3.3 -108.59157582 -3.4 -108.58455565 -3.5 -108.57826418 -3.6 -108.57262915 -3.7 -108.56758421 -3.8 -108.56302946 -3.9 -108.55902435 -4.0 -108.55539994 diff --git a/N2_cc-pvdz/pes_s8.e4.dat b/N2_cc-pvdz/pes_s8.e4.dat deleted file mode 100644 index ca942f8..0000000 --- a/N2_cc-pvdz/pes_s8.e4.dat +++ /dev/null @@ -1,39 +0,0 @@ -0.7 -107.84543745 -0.75 -108.32192213 -0.8 -108.66009137 -0.85 -108.89625670 -0.9 -109.05708358 -0.95 -109.16234425 -1.0 -109.22682518 -1.05 -109.26163944 -1.1 -109.27514407 -1.15 -109.27360570 -1.2 -109.26169963 -1.3 -109.21976005 -1.4 -109.16751282 -1.5 -109.11464462 -1.6 -109.06606260 -1.7 -109.02403654 -1.8 -108.98937603 -1.9 -108.96192899 -2.0 -108.94080558 -2.1 -108.92471349 -2.2 -108.91236384 -2.3 -108.90271164 -2.4 -108.89500345 -2.5 -108.88872473 -2.6 -108.88352915 -2.7 -108.87918480 -2.8 -108.87552491 -2.9 -108.87242753 -3.0 -108.86979790 -3.1 -108.86755912 -3.2 -108.86564742 -3.3 -108.86401043 -3.4 -108.86260698 -3.5 -108.86139864 -3.6 -108.86035645 -3.7 -108.85945657 -3.8 -108.85867982 -3.9 -108.85800698 -4.0 -108.85742509 diff --git a/N2_cc-pvdz/plot_error.gnu b/N2_cc-pvdz/plot_error.gnu index 1779046..23556fe 100644 --- a/N2_cc-pvdz/plot_error.gnu +++ b/N2_cc-pvdz/plot_error.gnu @@ -43,6 +43,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy error (Hartree)' @@ -52,9 +53,12 @@ set ylabel 'Energy error (Hartree)' # SYSTEM DEPENDENT PART: plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ - '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ - '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s4.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ diff --git a/N2_cc-pvdz/plot_pes.gnu b/N2_cc-pvdz/plot_pes.gnu index 88f1687..5faed61 100644 --- a/N2_cc-pvdz/plot_pes.gnu +++ b/N2_cc-pvdz/plot_pes.gnu @@ -45,6 +45,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' @@ -90,6 +91,9 @@ 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, \ 'pes_CIo1.dat' w l ls 4 notitle, \ 'pes_CIo1.5.dat' w l ls 5 notitle, \ 'pes_CIo2.dat' w l ls 4 notitle, \ diff --git a/ethylene_cc-pvdz/fit_eq.sh b/ethylene_cc-pvdz/fit_eq.sh index 753c081..5dad2b7 100755 --- a/ethylene_cc-pvdz/fit_eq.sh +++ b/ethylene_cc-pvdz/fit_eq.sh @@ -6,6 +6,84 @@ fi gnuplot fit_eq.gnu +####################################################################### +grep ^a fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/a0 /FCI /g' | + sed 's/a1 /RHF /g' | + sed 's/a2 /hfCISD /g' | + sed 's/a3 /hfCISDT /g' | + sed 's/a4 /hfCISDTQ /g' | + sed 's/a5 /hfCIo1 /g' | + sed 's/a6 /hfCIo1.5 /g' | + sed 's/a7 /hfCIo2 /g' | + sed 's/a8 /hfCIo2.5 /g' | + sed 's/a9 /hfCIo3 /g' | + sed 's/a10/hfCIo3.5 /g' | + sed 's/a11/hfCIo4 /g' | + sed 's/a12/ooCISD /g' | + sed 's/a13/ooCISDT /g' | + sed 's/a14/ooCIo1 /g' | + sed 's/a15/ooCIo1.5 /g' | + sed 's/a16/ooCIo2 /g' | + sed 's/a17/ooCIo2.5 /g' | + sed 's/a18/ooCIo3 /g' > a.dat + +grep ^D fit.log | grep = | sed 's/=//g' | cut -c -30 | + sed 's/D0 /FCI /g' | + sed 's/D1 /RHF /g' | + sed 's/D2 /hfCISD /g' | + sed 's/D3 /hfCISDT /g' | + sed 's/D4 /hfCISDTQ /g' | + sed 's/D5 /hfCIo1 /g' | + sed 's/D6 /hfCIo1.5 /g' | + sed 's/D7 /hfCIo2 /g' | + sed 's/D8 /hfCIo2.5 /g' | + sed 's/D9 /hfCIo3 /g' | + sed 's/D10/hfCIo3.5 /g' | + sed 's/D11/hfCIo4 /g' | + sed 's/D12/ooCISD /g' | + sed 's/D13/ooCISDT /g' | + sed 's/D14/ooCIo1 /g' | + sed 's/D15/ooCIo1.5 /g' | + sed 's/D16/ooCIo2 /g' | + sed 's/D17/ooCIo2.5 /g' | + sed 's/D18/ooCIo3 /g' > D.dat + +paste a.dat D.dat > aD.dat + +grep 'FCI' aD.dat | sed 's/FCI/-0.1 /g' > aD_FCI.dat +grep 'FCI' aD.dat | sed 's/FCI/4.1 /g' >> aD_FCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_CI.dat +grep 'hfCISD ' aD.dat | sed 's/hfCISD/2 /g' >> aD_CI.dat +grep 'hfCISDT ' aD.dat | sed 's/hfCISDT/3 /g' >> aD_CI.dat +grep 'hfCISDTQ' aD.dat | sed 's/hfCISDTQ/4 /g' >> aD_CI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCI.dat +grep 'RHF' aD.dat | sed 's/RHF/1 /g' >> aD_ooCI.dat +grep 'ooCISD ' aD.dat | sed 's/ooCISD/2 /g' >> aD_ooCI.dat +grep 'ooCISDT' aD.dat | sed 's/ooCISDT/3 /g' >> aD_ooCI.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_CIo.dat +grep 'hfCIo1 ' aD.dat | sed 's/hfCIo1/1 /g' >> aD_CIo.dat +grep 'hfCIo1.5' aD.dat | sed 's/hfCIo1.5/1.5 /g' >> aD_CIo.dat +grep 'hfCIo2 ' aD.dat | sed 's/hfCIo2/2 /g' >> aD_CIo.dat +grep 'hfCIo2.5' aD.dat | sed 's/hfCIo2.5/2.5 /g' >> aD_CIo.dat +grep 'hfCIo3 ' aD.dat | sed 's/hfCIo3/3 /g' >> aD_CIo.dat +grep 'hfCIo3.5' aD.dat | sed 's/hfCIo3.5/3.5 /g' >> aD_CIo.dat +grep 'hfCIo4 ' aD.dat | sed 's/hfCIo4/4 /g' >> aD_CIo.dat + +grep 'RHF' aD.dat | sed 's/RHF/0 /g' > aD_ooCIo.dat +grep 'ooCIo1 ' aD.dat | sed 's/ooCIo1/1 /g' >> aD_ooCIo.dat +grep 'ooCIo1.5' aD.dat | sed 's/ooCIo1.5/1.5 /g' >> aD_ooCIo.dat +grep 'ooCIo2 ' aD.dat | sed 's/ooCIo2/2 /g' >> aD_ooCIo.dat +grep 'ooCIo2.5' aD.dat | sed 's/ooCIo2.5/2.5 /g' >> aD_ooCIo.dat +grep 'ooCIo3 ' aD.dat | sed 's/ooCIo3/3 /g' >> aD_ooCIo.dat + +####################################################################### + +####################################################################### grep ^xe fit.log | grep = | sed 's/=//g' | cut -c -30 | sed 's/xe0 /FCI /g' | sed 's/xe1 /RHF /g' | @@ -58,5 +136,7 @@ grep 'ooCIo2 ' xe.dat | sed 's/ooCIo2/2 /g' >> xe_ooCIo.dat grep 'ooCIo2.5' xe.dat | sed 's/ooCIo2.5/2.5 /g' >> xe_ooCIo.dat grep 'ooCIo3 ' xe.dat | sed 's/ooCIo3/3 /g' >> xe_ooCIo.dat +####################################################################### + #epspdf fit_eq.eps #okular fit_eq.pdf diff --git a/ethylene_cc-pvdz/force.gnu b/ethylene_cc-pvdz/force.gnu new file mode 100644 index 0000000..8ed635d --- /dev/null +++ b/ethylene_cc-pvdz/force.gnu @@ -0,0 +1,68 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'force.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[0.60:0.75] +set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 +set ytics 0.05 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Force constant (Hartree/{\305}^{2})" + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(2*$2*$2*$4) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(2*$2*$2*$4) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(2*$2*$2*$4) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(2*$2*$2*$4) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(2*$2*$2*$4) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/ethylene_cc-pvdz/force.sh b/ethylene_cc-pvdz/force.sh new file mode 100755 index 0000000..a05616e --- /dev/null +++ b/ethylene_cc-pvdz/force.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot force.gnu +epspdf force.eps +okular force.pdf diff --git a/ethylene_cc-pvdz/freq.gnu b/ethylene_cc-pvdz/freq.gnu new file mode 100644 index 0000000..6b7dbf5 --- /dev/null +++ b/ethylene_cc-pvdz/freq.gnu @@ -0,0 +1,82 @@ +#!/bin/gnuplot + +#set terminal pngcairo size 600,600 enhanced font 'Verdana,10' +#set output 'plot_pes.png' +#set terminal postscript eps size 5.3,3.0 enhanced color \ + +set terminal postscript eps size 5.3,5.3 enhanced color \ + font 'Helvetica,24' linewidth 2 +set output 'freq.eps' +set encoding iso_8859_1 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: +set xrange[-0.1:4.1] + +# VIEW 1: +set yrange[780:900] +set ytics 20 +#set format y "%.2f" +################################################################################### +################################################################################### + +set xtics 1 + +set grid xtics ytics mxtics mytics #lc rgb 'blue' lt 1, lc rgb 'red' lt 1 + +if (!exists("MP_LEFT")) MP_LEFT = 0.15 +if (!exists("MP_RIGHT")) MP_RIGHT = 0.98 +if (!exists("MP_BOTTOM")) MP_BOTTOM = 0.10 +if (!exists("MP_TOP")) MP_TOP = 0.97 +if (!exists("MP_xGAP")) MP_xGAP = 0.08 +if (!exists("MP_yGAP")) MP_yGAP = 0.08 + +set multiplot layout 1,2 rowsfirst \ + margins screen MP_LEFT, MP_RIGHT, MP_BOTTOM, MP_TOP spacing screen MP_xGAP, MP_yGAP + +set style line 1 dt 1 lw 3 linecolor rgb "gray60" +set style line 2 dt 1 lw 3 linecolor rgb "black" + +set style line 3 dt 1 lw 3 linecolor rgb "light-red" pt 13 ps 2 +set style line 4 dt 1 lw 3 linecolor rgb "sea-green" pt 13 ps 2 +set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2 +set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2 + +set xlabel 'Computational scaling' +set ylabel "Vibrational frequency (cm^{-1})" +#set ylabel "Force constant (Hartree/a_{0}^2)" + +hartree = 4.3597447222071e-18 # joules +bohr = 1./18897161646.321 # m +amu = 1.6605402e-27 # kg +c = 299792458.0 # m/s +mole = 6.02214076e23 + +mass1=14.0156500642 +mass2=14.0156500642 +mu=mass1*mass2/(mass1+mass2)*amu + +#fac = sqrt( (hartree/(bohr*bohr) ) / mu)/(2.0*pi*c) * 0.01 +fac = sqrt(hartree/mu)/(2.0*pi*c) * 0.01 * 10**10 + +################################################################################### +################################################################################### +# SYSTEM DEPENDENT PART: + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_CI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 3 notitle, \ + 'aD_CIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 4 notitle + +unset ylabel +unset label +set format y "" + +plot 'aD_FCI.dat' u 1:(sqrt(2*$4)*$2*fac) w l ls 2 notitle, \ + 'aD_ooCI.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 13 notitle, \ + 'aD_ooCIo.dat' u 1:(sqrt(2*$4)*$2*fac) w lp ls 14 notitle + +################################################################################### +################################################################################### + +#pause -1 diff --git a/ethylene_cc-pvdz/freq.sh b/ethylene_cc-pvdz/freq.sh new file mode 100755 index 0000000..230e3f2 --- /dev/null +++ b/ethylene_cc-pvdz/freq.sh @@ -0,0 +1,5 @@ +#!/bin/bash + +gnuplot freq.gnu +epspdf freq.eps +okular freq.pdf diff --git a/ethylene_cc-pvdz/pes_e2.dat b/ethylene_cc-pvdz/pes_e2.dat deleted file mode 100644 index 9f7f4bd..0000000 --- a/ethylene_cc-pvdz/pes_e2.dat +++ /dev/null @@ -1,56 +0,0 @@ -1.5 -77.18861967 -1.6 -77.51040215 -1.7 -77.75150145 -1.8 -77.93068981 -1.9 -78.06231655 -2.0 -78.15733687 -2.1 -78.22417160 -2.2 -78.26932137 -2.3 -78.29782679 -2.4 -78.31360677 -2.5 -78.31971105 -2.52053 -78.31999327 -2.6 -78.31851235 -2.7 -78.31185652 -2.8 -78.30117860 -2.9 -78.28759534 -3.0 -78.27197700 -3.1 -78.25500066 -3.2 -78.23719404 -3.3 -78.21896429 -3.4 -78.20062257 -3.5 -78.18240559 -3.6 -78.16448873 -3.7 -78.14699780 -3.8 -78.13002399 -3.9 -78.11362724 -4.0 -78.09784671 -4.2 -78.06821302 -4.4 -78.04117624 -4.6 -78.01667314 -4.8 -77.99457460 -5.0 -77.97471453 -5.2 -77.95691207 -5.4 -77.94098561 -5.6 -77.92675801 -5.8 -77.91406443 -6.0 -77.90274855 -6.2 -77.89267052 -6.4 -77.88369991 -6.6 -77.87572110 -6.8 -77.86862765 -7.0 -77.86232419 -7.2 -77.85672604 -7.4 -77.85175804 -7.6 -77.84734967 -7.8 -77.84344177 -8.0 -77.83997644 -9.0 -77.82772470 -10.0 -77.82087265 -11.0 -77.81676004 -12.0 -77.81399750 -13.0 -77.81192936 -14.0 -77.81026571 -15.0 -77.80887699 -16.0 -77.80769709 - diff --git a/ethylene_cc-pvdz/pes_e3.dat b/ethylene_cc-pvdz/pes_e3.dat deleted file mode 100644 index e5f03ef..0000000 --- a/ethylene_cc-pvdz/pes_e3.dat +++ /dev/null @@ -1,56 +0,0 @@ -1.5 -77.19463816 -1.6 -77.51643601 -1.7 -77.75760322 -1.8 -77.93690429 -1.9 -78.06868461 -2.0 -78.16389757 -2.1 -78.23096319 -2.2 -78.27638243 -2.3 -78.30519622 -2.4 -78.32132377 -2.5 -78.32781502 -2.52053 -78.32818162 -2.6 -78.32704259 -2.7 -78.32085153 -2.8 -78.31067536 -2.9 -78.29762959 -3.0 -78.28258140 -3.1 -78.26620551 -3.2 -78.24902539 -3.3 -78.23144508 -3.4 -78.21377146 -3.5 -78.19623668 -3.6 -78.17901178 -3.7 -78.16221979 -3.8 -78.14594609 -3.9 -78.13024920 -4.0 -78.11516515 -4.2 -78.08690508 -4.4 -78.06120910 -4.6 -78.03801317 -4.8 -78.01719479 -5.0 -77.99860089 -5.2 -77.98206583 -5.4 -77.96742333 -5.6 -77.95451039 -5.8 -77.94317163 -6.0 -77.93625103 -6.2 -77.92463429 -6.4 -77.91716466 -6.6 -77.91072828 -6.8 -77.90521000 -7.0 -77.90050386 -7.2 -77.89651090 -7.4 -77.89314010 -7.6 -77.89030790 -7.8 -77.88793645 -8.0 -77.88595592 -9.0 -77.87998980 -10.0 -77.87741518 -11.0 -77.87614125 -12.0 -77.87539217 -13.0 -77.87487574 -14.0 -77.87448153 -15.0 -77.87416244 -16.0 -77.87389776 - diff --git a/ethylene_cc-pvdz/pes_e4.dat b/ethylene_cc-pvdz/pes_e4.dat deleted file mode 100644 index 05d1579..0000000 --- a/ethylene_cc-pvdz/pes_e4.dat +++ /dev/null @@ -1,56 +0,0 @@ -1.5 -77.21347871 -1.6 -77.53538564 -1.7 -77.77701276 -1.8 -77.95682743 -1.9 -78.08926936 -2.0 -78.18496921 -2.1 -78.25267950 -2.2 -78.29897280 -2.3 -78.32837713 -2.4 -78.34544296 -2.5 -78.35290500 -2.52053 -78.35364039 -2.6 -78.35342926 -2.7 -78.34818362 -2.8 -78.33948072 -2.9 -78.32775654 -3.0 -78.31427534 -3.1 -78.29958705 -3.2 -78.28389860 -3.3 -78.26844151 -3.4 -78.25256298 -3.5 -78.23704612 -3.6 -78.22185826 -3.7 -78.20748679 -3.8 -78.19360471 -3.9 -78.18043271 -4.0 -78.16774309 -4.2 -78.14490374 -4.4 -78.12502597 -4.6 -78.10838682 -4.8 -78.09398740 -5.0 -78.08247179 -5.2 -78.07301201 -5.4 -78.06536101 -5.6 -78.05935532 -5.8 -78.05442925 -6.0 -78.05057403 -6.2 -78.04749679 -6.4 -78.04529520 -6.6 -78.04304600 -6.8 -78.04173980 -7.0 -78.04026316 -7.2 -78.03935670 -7.4 -78.03837374 -7.6 -78.03775215 -7.8 -78.03717966 -8.0 -78.03668270 -9.0 -78.03526968 -10.0 -78.03455907 -11.0 -78.03414442 -12.0 -78.03402749 -13.0 -78.03397038 -14.0 -78.03382175 -15.0 -78.03381988 -16.0 -78.03367418 - diff --git a/ethylene_cc-pvdz/pes_ooCIo1.5.dat b/ethylene_cc-pvdz/pes_ooCIo1.5.dat index 701e650..e193656 100644 --- a/ethylene_cc-pvdz/pes_ooCIo1.5.dat +++ b/ethylene_cc-pvdz/pes_ooCIo1.5.dat @@ -1,4 +1,4 @@ -1.5 -77.09869100 +1.5 -77.09868696 1.6 -77.42039414 1.7 -77.66122473 1.8 -77.84004582 diff --git a/ethylene_cc-pvdz/pes_ooCIo2.dat b/ethylene_cc-pvdz/pes_ooCIo2.dat new file mode 100644 index 0000000..982c8cc --- /dev/null +++ b/ethylene_cc-pvdz/pes_ooCIo2.dat @@ -0,0 +1,19 @@ +1.5 -77.19071592 +1.6 -77.51249162 +1.7 -77.75360159 +1.8 -77.93279564 +1.9 -78.06448307 +2.0 -78.15958026 +2.1 -78.22653313 +2.2 -78.27179484 +2.3 -78.30041801 +2.4 -78.31635310 +2.5 -78.32265452 +2.52053 -78.32298158 +2.6 -78.32168840 +2.7 -78.31530070 +2.8 -78.30495259 +2.9 -78.29168016 +3.0 -78.27648526 +3.1 -78.25993892 +3.2 -78.24261516 diff --git a/ethylene_cc-pvdz/pes_s0.dat b/ethylene_cc-pvdz/pes_s0.dat new file mode 100644 index 0000000..3c2d396 --- /dev/null +++ b/ethylene_cc-pvdz/pes_s0.dat @@ -0,0 +1,55 @@ +1.5 -76.96573534 +1.6 -77.28684483 +1.7 -77.52709625 +1.8 -77.70532789 +1.9 -77.83591124 +2.0 -77.92986946 +2.1 -77.99578600 +2.2 -78.04024618 +2.3 -78.06825386 +2.4 -78.08369229 +2.5 -78.08956047 +2.52053 -78.08980660 +2.6 -78.08823211 +2.7 -78.08161732 +2.8 -78.07122979 +2.9 -78.05824891 +3.0 -78.04359279 +3.1 -78.02786913 +3.2 -78.01156179 +3.3 -77.99492727 +3.4 -77.97816331 +3.5 -77.96153324 +3.6 -77.94542324 +3.7 -77.93025790 +3.8 -77.91630964 +3.9 -77.90360660 +4.0 -77.89202876 +4.2 -77.87166890 +4.4 -77.85438806 +4.6 -77.83976942 +4.8 -77.82753005 +5.0 -77.81745597 +5.2 -77.80927195 +5.4 -77.80267574 +5.6 -77.79736983 +5.8 -77.79324583 +6.0 -77.79030583 +6.2 -77.78814063 +6.4 -77.78651487 +6.6 -77.78531413 +6.8 -77.78444701 +7.0 -77.78383286 +7.2 -77.78340240 +7.4 -77.78310175 +7.6 -77.78289140 +7.8 -77.78273903 +8.0 -77.78262138 +9.0 -77.78224318 +10.0 -77.78205534 +11.0 -77.78198134 +12.0 -77.78192986 +13.0 -77.78188465 +14.0 -77.78184166 +15.0 -77.78179819 +16.0 -77.78176095 diff --git a/ethylene_cc-pvdz/pes_s2.dat b/ethylene_cc-pvdz/pes_s2.dat new file mode 100644 index 0000000..49298a5 --- /dev/null +++ b/ethylene_cc-pvdz/pes_s2.dat @@ -0,0 +1,5 @@ +1.5 -76.99902311 +1.6 -77.31953422 +1.7 -77.55928894 +1.8 -77.73711723 +1.9 -77.86740054 diff --git a/ethylene_cc-pvdz/plot_error.gnu b/ethylene_cc-pvdz/plot_error.gnu index 760712f..3290759 100644 --- a/ethylene_cc-pvdz/plot_error.gnu +++ b/ethylene_cc-pvdz/plot_error.gnu @@ -43,6 +43,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy error (Hartree)' @@ -52,9 +53,11 @@ set ylabel 'Energy error (Hartree)' # SYSTEM DEPENDENT PART: plot '< paste pes_fci.dat pes_rhf.dat' using 1:($4-$2) w l ls 1 notitle, \ - '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ - '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ - '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISD.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISDT.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_CISDTQ.dat' using 1:($4-$2) w l ls 3 notitle, \ + '< paste pes_fci.dat pes_s0.dat' using 1:($4-$2) w l ls 8 notitle, \ + '< paste pes_fci.dat pes_s2.dat' using 1:($4-$2) w l ls 8 notitle, \ '< paste pes_fci.dat pes_CIo1.dat' using 1:($4-$2) w l ls 4 notitle, \ '< paste pes_fci.dat pes_CIo1.5.dat' using 1:($4-$2) w l ls 5 notitle, \ '< paste pes_fci.dat pes_CIo2.dat' using 1:($4-$2) w l ls 4 notitle, \ diff --git a/ethylene_cc-pvdz/plot_pes.gnu b/ethylene_cc-pvdz/plot_pes.gnu index 72f2589..424cdd0 100644 --- a/ethylene_cc-pvdz/plot_pes.gnu +++ b/ethylene_cc-pvdz/plot_pes.gnu @@ -43,6 +43,7 @@ set style line 4 dt 1 lw 3 linecolor rgb "sea-green" set style line 5 dt 2 lw 3 linecolor rgb "sea-green" set style line 6 dt 1 lw 3 linecolor rgb "orange" set style line 7 dt 2 lw 3 linecolor rgb "orange" +set style line 8 dt 1 lw 3 linecolor rgb "medium-blue" set xlabel "Distance ({\305})" set ylabel 'Energy (Hartree)' @@ -84,9 +85,11 @@ fit [13.0:15.0] [*:*] f(x) 'pes_fci.dat' u 1:($2) via a,b set label 20 'FCI' at 14.0,-78.091 rotate by r(a) center tc ls 2 #font 'Verdana,20' plot 'pes_rhf.dat' w l ls 1 notitle, \ - 'pes_CISD.dat' w l ls 3 notitle, \ - 'pes_CISDT.dat' w l ls 3 notitle, \ - 'pes_CISDTQ.dat' w l ls 3 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_CIo1.dat' w l ls 4 notitle, \ 'pes_CIo1.5.dat' w l ls 5 notitle, \ 'pes_CIo2.dat' w l ls 4 notitle, \