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add first excitation energies

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kossoski 2021-07-02 11:26:40 +02:00
parent 4b22e63b98
commit 8fd33462ac
16 changed files with 441 additions and 0 deletions
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3
README.md
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# seniority

19
excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat Normal file
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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

19
excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat Normal file
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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

19
excitation_energies/H2O_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_4.dat Normal file
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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

48
excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_all_states.gnu Normal file
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#!/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

38
excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_2.gnu Normal file
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#!/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

38
excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_3.gnu Normal file
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#!/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

38
excitation_energies/H2O_aug-cc-pvdz/GS_HF/plot_state_4.gnu Normal file
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#!/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

19
excitation_energies/HCl_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat Normal file
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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

36
excitation_energies/HCl_aug-cc-pvdz/GS_HF/plot.gnu Normal file
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#!/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

19
excitation_energies/acetylene_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_2.dat Normal file
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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

19
excitation_energies/acetylene_aug-cc-pvdz/GS_HF/map_seniority_vs_excitation_state_3.dat Normal file
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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

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excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_all_states.gnu Normal file
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#!/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

36
excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_state_2.gnu Normal file
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#!/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

36
excitation_energies/acetylene_aug-cc-pvdz/GS_HF/plot_state_3.gnu Normal file
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#!/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

13
excitation_energies/indexes_map_seniority_vs_excitation.dat Normal file
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2 1
2 2
2 3
2 4
4 2
4 3
4 4
6 3
6 4
8 4