35 lines
860 B
Plaintext
35 lines
860 B
Plaintext
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onedet = "~/Anouar/Jastrows/H2O/H2O-cc-pcvTz.wfj-1det_J2.ud_exp.dat"
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multidet = "~/Anouar/Jastrows/H2O/H2O-cc-pcvTz-multidet.wfj_J2.ud_exp.dat"
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#f1(x) = exp(a_1 * x/(1. + b_1*x))
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#f2(x) = exp(a_2 * x/(1. + b_2*x))
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#a_1 = 0.5
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#a_2 = 0.5
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#b_1 = 1.
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#b_2 = 1.
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#fit f1(x) onedet u 1:($2-7.92535494e-01+1.) via b_1
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#fit f2(x) multidet u 1:($2-8.59001137e-01+1.) via b_2
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set xrange [0:3]
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set yrange [1:1.25]
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set grid
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set xlabel "r_{12} (a.u.)"
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set format y "%.2f"
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set format x "%.1f"
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set key bottom right
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plot onedet u 1:($2-7.92535494e-01+1.) w l title "HF / cc-pVTZ"\
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, multidet u 1:($2-8.59001137e-01+1.) w l title "CIPSI / cc-pVTZ"\
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#, f1(x) title "exp(- 0.5 r_{12} / (1. + 1.93 r_{12}))"\
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#, f2(x) title "exp(- 0.5 r_{12} / (1. + 3.99 r_{12}))"
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set term pdf font "Times,16pt" linewidth 2.
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set output "jastrow_h2o.pdf"
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replot
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set term cairo
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