diff --git a/README.md b/README.md index e69de29..327ae2d 100644 --- a/README.md +++ b/README.md @@ -0,0 +1,3 @@ +# seniority + + diff --git a/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat new file mode 100644 index 0000000..9b1045d --- /dev/null +++ b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat @@ -0,0 +1,19 @@ +2 1 8.66810107515554423 0.0 +2 2 9.76636082 0.0 +2 3 9.23424702 0.0 +2 4 9.233 0.0 + +4 1 8.66810107515554423 0.0 +4 2 10.93420353 0.0 +4 3 9.01738135 0.0 +4 4 9.032 0.017 + +6 1 8.66810107515554423 0.0 +6 2 10.93420353 0.0 +6 3 7.752 0.0 +6 4 7.616 0.006 + +8 1 8.66810107515554423 0.0 +8 2 10.93420353 0.0 +8 3 7.752 0.0 +8 4 7.586 0.010 diff --git a/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat new file mode 100644 index 0000000..ffd8c8c --- /dev/null +++ b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat @@ -0,0 +1,19 @@ +2 1 10.35176881894886055 0.0 +2 2 11.51488908 0.0 +2 3 10.99159830 0.0 +2 4 10.99244669 0.0 + +4 1 10.35176881894886055 0.0 +4 2 12.70001340 0.0 +4 3 10.80440264 0.0 +4 4 10.79524457 0.0 + +6 1 10.35176881894886055 0.0 +6 2 12.70001340 0.0 +6 3 9.53371026 0.0 +6 4 9.40881055 0.0 + +8 1 10.35176881894886055 0.0 +8 2 12.70001340 0.0 +8 3 9.53371026 0.0 +8 4 9.38174903 0.0 diff --git a/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_4.dat b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_4.dat new file mode 100644 index 0000000..6f70cbb --- /dev/null +++ b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_4.dat @@ -0,0 +1,19 @@ +2 1 10.99904904710657811 +2 2 11.97946684 +2 3 11.37908503 +2 4 11.37021761 + +4 1 10.99904904710657811 +4 2 13.34801957 +4 3 11.41418491 +4 4 11.38944032 + +6 1 10.99904904710657811 +6 2 13.34801957 +6 3 10.15996911 +6 4 10.03110613 + +8 1 10.99904904710657811 +8 2 13.34801957 +8 3 10.15996911 +8 4 10.00287563 diff --git a/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_all_states.gnu b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_all_states.gnu new file mode 100644 index 0000000..f42b6c0 --- /dev/null +++ b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_all_states.gnu @@ -0,0 +1,48 @@ +#!/bin/gnuplot + +efci2(x,y) = 7.53 +efci3(x,y) = 9.32 +efci4(x,y) = 9.94 + +filename2 = 'map_seniority_vs_excitation_state_2.dat' +filename3 = 'map_seniority_vs_excitation_state_3.dat' +filename4 = 'map_seniority_vs_excitation_state_4.dat' + +set zrange[7.0:14.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 +set style arrow 2 heads size screen 0.005, 90 +set style arrow 2 lc "dark-green" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename2 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci2(x,y) w l, \ + filename3 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 2, \ + efci3(x,y) w l, \ + filename4 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 2, \ + efci4(x,y) w l + +pause -1 diff --git a/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_2.gnu b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_2.gnu new file mode 100644 index 0000000..ee708de --- /dev/null +++ b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_2.gnu @@ -0,0 +1,38 @@ +#!/bin/gnuplot + +efci2(x,y) = 7.53 + +filename2 = 'map_seniority_vs_excitation_state_2.dat' + +set zrange[7.0:11.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 +set style arrow 2 heads size screen 0.005, 90 +set style arrow 2 lc "dark-green" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename2 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci2(x,y) w l + +pause -1 diff --git a/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_3.gnu b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_3.gnu new file mode 100644 index 0000000..2fff5a5 --- /dev/null +++ b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_3.gnu @@ -0,0 +1,38 @@ +#!/bin/gnuplot + +efci3(x,y) = 9.32 + +filename3 = 'map_seniority_vs_excitation_state_3.dat' + +set zrange[9.0:13.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 +set style arrow 2 heads size screen 0.005, 90 +set style arrow 2 lc "dark-green" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename3 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 2, \ + efci3(x,y) w l + +pause -1 diff --git a/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_4.gnu b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_4.gnu new file mode 100644 index 0000000..ed739dc --- /dev/null +++ b/excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_4.gnu @@ -0,0 +1,38 @@ +#!/bin/gnuplot + +efci4(x,y) = 9.94 + +filename4 = 'map_seniority_vs_excitation_state_4.dat' + +set zrange[9.5:13.5] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 +set style arrow 2 heads size screen 0.005, 90 +set style arrow 2 lc "dark-green" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename4 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 2, \ + efci4(x,y) w l + +pause -1 diff --git a/excitation_energies/HCl_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat b/excitation_energies/HCl_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat new file mode 100644 index 0000000..5dfd6ed --- /dev/null +++ b/excitation_energies/HCl_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat @@ -0,0 +1,19 @@ +2 1 8.36111622831256066 +2 2 9.72278112 +2 3 9.16354708 +2 4 9.18169375 + +4 1 8.36111622831256066 +4 2 10.54019077 +4 3 8.79976384 +4 4 8.81257387 + +6 1 8.36111622831256066 +6 2 10.54019077 +6 3 7.92995417 +6 4 7.904 0.001 + +8 1 8.36111622831256066 +8 2 10.54019077 +8 3 7.92995417 +8 4 7.890 0.002 diff --git a/excitation_energies/HCl_aug-cc-pvdz/GS_HF/plot.gnu b/excitation_energies/HCl_aug-cc-pvdz/GS_HF/plot.gnu new file mode 100644 index 0000000..3b5fe54 --- /dev/null +++ b/excitation_energies/HCl_aug-cc-pvdz/GS_HF/plot.gnu @@ -0,0 +1,36 @@ +#!/bin/gnuplot + +efci2(x,y) = 7.53 + +filename2 = 'map_seniority_vs_excitation_state_2.dat' + +set zrange[7.0:11.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename2 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci2(x,y) w l + +pause -1 diff --git a/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat new file mode 100644 index 0000000..e67c98b --- /dev/null +++ b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat @@ -0,0 +1,19 @@ +2 1 6.28459585710272118 0.0 +2 2 8.43626134 0.0 +2 3 7.79264275 0.0 +2 4 7.85057144 0.0 + +4 1 6.28459585710272118 0.0 +4 2 11.28094302 0.0 +4 3 9.086 0.000 +4 4 9.236 0.001 + +6 1 6.28459585710272118 0.0 +6 2 11.28094302 0.0 +6 3 7.126 0.002 +6 4 7.356 0.001 + +8 1 6.28459585710272118 0.0 +8 2 11.28094302 0.0 +8 3 7.126 0.002 +8 4 7.372 0.006 diff --git a/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat new file mode 100644 index 0000000..2653bce --- /dev/null +++ b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat @@ -0,0 +1,19 @@ +2 1 6.62192493988845609 +2 2 8.47092612 +2 3 7.85000527 +2 4 7.91302094 + +4 1 6.62192493988845609 +4 2 11.57733443 +4 3 9.31901641 +4 4 9.03799261 + +6 1 6.62192493988845609 +6 2 11.57733443 +6 3 7.44751954 +6 4 7.66033676 + +8 1 6.62192493988845609 +8 2 11.57733443 +8 3 7.44751954 +8 4 7.69014833 diff --git a/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_all_states.gnu b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_all_states.gnu new file mode 100644 index 0000000..6c61cb8 --- /dev/null +++ b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_all_states.gnu @@ -0,0 +1,41 @@ +#!/bin/gnuplot + +efci2(x,y) = 7.20 +efci3(x,y) = 7.51 + +filename2 = 'map_seniority_vs_excitation_state_2.dat' +filename3 = 'map_seniority_vs_excitation_state_3.dat' + +set zrange[6.0:11.5] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename2 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci2(x,y) w l, \ + filename3 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci3(x,y) w l + +pause -1 diff --git a/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_state_2.gnu b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_state_2.gnu new file mode 100644 index 0000000..06d588b --- /dev/null +++ b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_state_2.gnu @@ -0,0 +1,36 @@ +#!/bin/gnuplot + +efci2(x,y) = 7.20 + +filename2 = 'map_seniority_vs_excitation_state_2.dat' + +set zrange[6.0:12.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename2 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci2(x,y) w l + +pause -1 diff --git a/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_state_3.gnu b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_state_3.gnu new file mode 100644 index 0000000..10a6e4c --- /dev/null +++ b/excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_state_3.gnu @@ -0,0 +1,36 @@ +#!/bin/gnuplot + +efci3(x,y) = 7.51 + +filename3 = 'map_seniority_vs_excitation_state_3.dat' + +set zrange[6.0:12.0] + +set terminal wxt enhanced size 400,600 + +unset key + +set ticslevel 0 +set xlabel 'seniority' +set ylabel 'excitation' +set zlabel 'Excitation energy (eV)' rotate parallel offset 0,0,0 +set xtics 2 +set ytics 1 + +set view 74,159 + +#set xyplane at 0 +#set grid x y z vertical linewidth 1 +set style fill transparent solid 0.25 + +set style arrow 1 heads size screen 0.005, 90 +set style arrow 1 lc "violet" lw 1.5 + +set samples 2 +set isosamples 2 + +splot filename3 using 1:2:3 with lines, \ + '' using 1:2:($3-$4):(0):(0):(2.*$4) with vector as 1, \ + efci3(x,y) w l + +pause -1 diff --git a/excitation_energies/indexes_map_seniority_vs_excitation.dat b/excitation_energies/indexes_map_seniority_vs_excitation.dat new file mode 100644 index 0000000..fcb7b92 --- /dev/null +++ b/excitation_energies/indexes_map_seniority_vs_excitation.dat @@ -0,0 +1,13 @@ +2 1 +2 2 +2 3 +2 4 + +4 2 +4 3 +4 4 + +6 3 +6 4 + +8 4