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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/srDFT_SC

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Julien Toulouse 2020-01-20 18:38:03 +01:00
commit 24be5f2ed0
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53.148 108.551 m 56.852 108.551 l S Q
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345.148 49.852 m 341.449 49.852 l S Q
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257.551 10.75 m 257.551 14.449 l S Q
BT
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315.949 186.75 m 315.949 183.051 l S Q
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315.949 10.75 m 315.949 14.449 l S Q
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106.25 123.898 l 109.199 124.301 l 112.148 124.602 l 115.102 124.801 l
118.051 124.898 l 121 124.949 l 123.949 124.898 l 126.898 124.801 l 129.852
124.648 l 132.801 124.398 l 135.75 124.102 l 138.699 123.699 l 141.648
123.301 l 144.602 122.801 l 147.551 122.199 l 150.5 121.602 l 153.449 120.949
l 156.398 120.199 l 159.352 119.449 l 162.301 118.602 l 165.25 117.699
l 168.199 116.801 l 171.148 115.801 l 174.102 114.801 l 177.051 113.75 l
180 112.648 l 182.949 111.5 l 185.898 110.301 l 188.852 109.102 l 191.801
107.852 l 197.699 105.25 l 200.602 103.898 l 203.551 102.551 l 206.5 101.148
l 212.398 98.25 l 215.352 96.801 l 218.301 95.301 l 221.25 93.75 l 224.199
92.25 l 227.148 90.699 l 230.102 89.102 l 236 85.898 l 241.898 82.602 l
244.852 80.949 l 247.801 79.301 l 250.75 77.602 l 253.699 75.898 l 256.648
74.199 l 259.602 72.5 l 262.551 70.801 l 268.449 67.301 l 271.398 65.602
l 274.352 63.852 l 286.148 56.852 l 289.102 55.102 l 297.949 49.852 l 300.898
48.148 l 303.852 46.398 l 309.75 43 l 312.699 41.25 l 315.648 39.602 l
318.602 37.898 l 321.551 36.25 l 324.5 34.551 l 327.449 32.949 l 330.398
31.301 l 333.352 29.699 l 336.301 28.102 l 339.25 26.5 l 345.148 23.398
l S Q
0 g
BT
9.333008 0 0 9.333008 123.300781 192.610352 Tm
/f-0-0 1 Tf
[(F)21(C)24(I)11(/)12(a)22(v)21(d)23(z)]TJ
ET
0 0.619608 0.45098 rg
q 1 0 0 -1 0 216 cm
50.148 81.801 m 56.148 87.801 l S Q
q 1 0 0 -1 0 216 cm
50.148 87.801 m 56.148 81.801 l S Q
q 1 0 0 -1 0 216 cm
115.852 121.949 m 121.852 127.949 l S Q
q 1 0 0 -1 0 216 cm
115.852 127.949 m 121.852 121.949 l S Q
q 1 0 0 -1 0 216 cm
196.148 101.602 m 202.148 107.602 l S Q
q 1 0 0 -1 0 216 cm
196.148 107.602 m 202.148 101.602 l S Q
q 1 0 0 -1 0 216 cm
342.148 20.398 m 348.148 26.398 l S Q
q 1 0 0 -1 0 216 cm
342.148 26.398 m 348.148 20.398 l S Q
q 1 0 0 -1 0 216 cm
177.852 16.898 m 183.852 22.898 l S Q
q 1 0 0 -1 0 216 cm
177.852 22.898 m 183.852 16.898 l S Q
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
53.148 116.051 m 56.102 119.801 l 59.051 123.25 l 62 126.352 l 64.949 129.25
l 67.898 131.852 l 70.852 134.148 l 73.801 136.25 l 76.75 138.102 l 79.699
139.75 l 82.648 141.148 l 85.602 142.352 l 88.551 143.398 l 91.5 144.199
l 94.449 144.898 l 97.398 145.398 l 100.352 145.75 l 103.301 145.949 l
106.25 146.051 l 109.199 146.051 l 112.148 145.898 l 115.102 145.699 l 118.051
145.398 l 121 145 l 123.949 144.551 l 126.898 144.051 l 129.852 143.449
l 132.801 142.801 l 135.75 142.102 l 138.699 141.352 l 141.648 140.551
l 144.602 139.648 l 147.551 138.75 l 153.449 136.75 l 156.398 135.648 l
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129.551 l 174.102 128.199 l 177.051 126.852 l 180 125.449 l 182.949 124
l 185.898 122.5 l 188.852 121 l 194.75 117.898 l 197.699 116.301 l 200.602
114.648 l 203.551 113.051 l 206.5 111.352 l 209.449 109.699 l 212.398 108
l 215.352 106.25 l 218.301 104.551 l 221.25 102.75 l 224.199 101 l 227.148
99.199 l 230.102 97.398 l 233.051 95.602 l 236 93.75 l 238.949 91.949 l
241.898 90.102 l 244.852 88.199 l 247.801 86.352 l 250.75 84.5 l 253.699
82.602 l 256.648 80.699 l 259.602 78.801 l 262.551 76.949 l 265.5 75.051
l 268.449 73.148 l 271.398 71.199 l 274.352 69.301 l 277.301 67.398 l 280.25
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l 295 56.102 l 297.949 54.199 l 300.898 52.352 l 303.852 50.5 l 306.801
48.648 l 309.75 46.852 l 312.699 45 l 315.648 43.199 l 318.602 41.449 l
321.551 39.648 l 327.449 36.148 l 330.398 34.449 l 333.352 32.699 l 336.301
31.051 l 339.25 29.352 l 342.199 27.699 l 345.148 26.102 l S Q
0 g
BT
9.333008 0 0 9.333008 75.972656 181.762695 Tm
/f-0-0 1 Tf
[(F)21(C)24(I)11(+)30(P)21(B)25(E)22(-)13(U)26(E)23(G)28(/)12(a)21(v)22
(d)22(z)]TJ
ET
0.580392 0 0.827451 rg
q 1 0 0 -1 0 216 cm
50.148 113.051 6 6 re S Q
q 1 0 0 -1 0 216 cm
115.852 142.301 6 6 re S Q
q 1 0 0 -1 0 216 cm
196.148 112.5 6 6 re S Q
q 1 0 0 -1 0 216 cm
342.148 23.102 6 6 re S Q
q 1 0 0 -1 0 216 cm
177.852 27.75 6 6 re S Q
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
53.148 116.051 m 56.102 119.801 l 59.051 123.301 l 62 126.5 l 64.949 129.398
l 67.898 132.051 l 70.852 134.449 l 73.801 136.551 l 76.75 138.449 l 79.699
140.148 l 82.648 141.602 l 85.602 142.852 l 88.551 143.898 l 91.5 144.75
l 94.449 145.449 l 97.398 146 l 100.352 146.398 l 103.301 146.648 l 106.25
146.75 l 109.199 146.801 l 112.148 146.699 l 115.102 146.5 l 118.051 146.199
l 121 145.852 l 123.949 145.449 l 126.898 144.949 l 129.852 144.398 l 132.801
143.801 l 135.75 143.148 l 138.699 142.398 l 141.648 141.602 l 144.602
140.75 l 147.551 139.852 l 150.5 138.898 l 153.449 137.898 l 156.398 136.852
l 159.352 135.699 l 162.301 134.551 l 165.25 133.352 l 168.199 132.148
l 171.148 130.852 l 174.102 129.5 l 177.051 128.148 l 182.949 125.352 l
185.898 123.852 l 188.852 122.352 l 191.801 120.852 l 194.75 119.301 l 197.699
117.699 l 200.602 116.102 l 203.551 114.449 l 206.5 112.801 l 209.449 111.148
l 212.398 109.449 l 215.352 107.75 l 224.199 102.5 l 227.148 100.699 l
230.102 98.898 l 233.051 97.102 l 236 95.301 l 238.949 93.449 l 241.898
91.602 l 244.852 89.75 l 247.801 87.898 l 250.75 86 l 253.699 84.148 l 256.648
82.25 l 259.602 80.352 l 262.551 78.449 l 265.5 76.551 l 268.449 74.648
l 271.398 72.75 l 274.352 70.852 l 277.301 68.949 l 280.25 67.051 l 283.199
65.148 l 286.148 63.25 l 289.102 61.352 l 292.051 59.449 l 295 57.602 l
297.949 55.699 l 300.898 53.852 l 303.852 52 l 306.801 50.148 l 309.75
48.301 l 312.699 46.5 l 315.648 44.648 l 318.602 42.898 l 321.551 41.102
l 330.398 35.852 l 333.352 34.148 l 339.25 30.75 l 342.199 29.102 l 345.148
27.449 l S Q
0 g
BT
9.333008 0 0 9.333008 82.390625 170.911133 Tm
/f-0-0 1 Tf
[(F)21(C)24(I)11(+)30(P)21(B)25(E)22(-)-14(O)29(T)21(/)12(a)22(v)21(d)23
(z)]TJ
ET
0.901961 0.623529 0 rg
q 1 0 0 -1 0 216 cm
50.148 113.051 6 6 re S Q
q 1 0 0 -1 0 216 cm
115.852 143.148 6 6 re S Q
q 1 0 0 -1 0 216 cm
196.148 113.898 6 6 re S Q
q 1 0 0 -1 0 216 cm
342.148 24.449 6 6 re S Q
q 1 0 0 -1 0 216 cm
177.852 38.602 6 6 re S Q
0 g
q 1 0 0 -1 0 216 cm
53.148 115 m 56.102 118.801 l 59.051 122.301 l 62 125.5 l 64.949 128.449
l 67.898 131.102 l 70.852 133.449 l 73.801 135.602 l 76.75 137.5 l 79.699
139.199 l 82.648 140.648 l 85.602 141.898 l 88.551 142.949 l 91.5 143.852
l 94.449 144.551 l 97.398 145.102 l 100.352 145.5 l 103.301 145.75 l 106.25
145.898 l 109.199 145.898 l 112.148 145.852 l 115.102 145.648 l 118.051
145.398 l 121 145.051 l 123.949 144.602 l 126.898 144.148 l 129.852 143.602
l 132.801 143 l 135.75 142.352 l 141.648 140.852 l 144.602 140 l 147.551
139.102 l 150.5 138.148 l 153.449 137.148 l 156.398 136.102 l 159.352 135
l 162.301 133.852 l 165.25 132.648 l 171.148 130.148 l 174.102 128.852
l 177.051 127.449 l 180 126.102 l 182.949 124.648 l 185.898 123.199 l 188.852
121.699 l 191.801 120.199 l 194.75 118.648 l 197.699 117.051 l 200.602
115.449 l 203.551 113.852 l 206.5 112.199 l 209.449 110.551 l 212.398 108.852
l 215.352 107.148 l 218.301 105.449 l 221.25 103.699 l 224.199 101.898
l 227.148 100.148 l 230.102 98.352 l 236 94.75 l 238.949 92.898 l 241.898
91.051 l 244.852 89.199 l 247.801 87.352 l 253.699 83.648 l 256.648 81.75
l 259.602 79.852 l 262.551 77.949 l 265.5 76.102 l 268.449 74.199 l 271.398
72.301 l 274.352 70.398 l 280.25 66.602 l 283.199 64.699 l 286.148 62.801
l 289.102 60.898 l 292.051 59.051 l 295 57.148 l 297.949 55.301 l 300.898
53.449 l 303.852 51.602 l 309.75 47.898 l 312.699 46.102 l 315.648 44.301
l 318.602 42.5 l 321.551 40.699 l 327.449 37.199 l 330.398 35.5 l 333.352
33.801 l 336.301 32.102 l 339.25 30.398 l 342.199 28.75 l 345.148 27.148
l S Q
BT
9.333008 0 0 9.333008 66.84375 160.063477 Tm
/f-0-0 1 Tf
[(F)21(C)24(I)11(+)30(S)23(U)26(-)12(P)22(B)24(E)23(-)-14(O)28(T)22(/)12
(a)22(v)21(d)23(z)]TJ
ET
q 1 0 0 -1 0 216 cm
50.148 117 m 53.148 112 l 56.148 117 l h
50.148 117 m S Q
q 1 0 0 -1 0 216 cm
115.852 147.301 m 118.852 142.301 l 121.852 147.301 l h
115.852 147.301 m S Q
q 1 0 0 -1 0 216 cm
196.148 118.25 m 199.148 113.25 l 202.148 118.25 l h
196.148 118.25 m S Q
q 1 0 0 -1 0 216 cm
342.148 29.148 m 345.148 24.148 l 348.148 29.148 l h
342.148 29.148 m S Q
q 1 0 0 -1 0 216 cm
177.852 54.449 m 180.852 49.449 l 183.852 54.449 l h
177.852 54.449 m S Q
0.898039 0.117647 0.0627451 rg
q 1 0 0 -1 0 216 cm
53.148 154.75 m 56.102 157.5 l 59.051 160 l 62 162.352 l 64.949 164.449
l 67.898 166.398 l 70.852 168.148 l 73.801 169.699 l 76.75 171.102 l 79.699
172.301 l 82.648 173.301 l 85.602 174.199 l 88.551 174.898 l 91.5 175.449
l 94.449 175.852 l 97.398 176.148 l 100.352 176.352 l 103.301 176.398 l
106.25 176.352 l 109.199 176.199 l 112.148 175.898 l 115.102 175.551 l
118.051 175.102 l 121 174.551 l 123.949 173.898 l 126.898 173.148 l 129.852
172.352 l 132.801 171.449 l 135.75 170.449 l 138.699 169.398 l 141.648
168.301 l 144.602 167.102 l 147.551 165.852 l 150.5 164.5 l 153.449 163.102
l 156.398 161.699 l 159.352 160.199 l 162.301 158.602 l 165.25 157 l 168.199
155.352 l 171.148 153.648 l 174.102 151.898 l 177.051 150.148 l 180 148.301
l 182.949 146.449 l 185.898 144.551 l 188.852 142.648 l 191.801 140.648
l 194.75 138.699 l 197.699 136.648 l 200.602 134.648 l 203.551 132.602
l 209.449 128.398 l 212.398 126.301 l 215.352 124.199 l 218.301 122.051
l 221.25 119.949 l 224.199 117.801 l 227.148 115.602 l 230.102 113.449 l
233.051 111.25 l 236 109.102 l 238.949 106.898 l 241.898 104.699 l 244.852
102.5 l 250.75 98.102 l 253.699 95.898 l 256.648 93.699 l 259.602 91.5
l 265.5 87.102 l 268.449 84.949 l 271.398 82.75 l 274.352 80.602 l 277.301
78.398 l 283.199 74.102 l 286.148 72 l 289.102 69.852 l 295 65.648 l 297.949
63.602 l 300.898 61.551 l 303.852 59.5 l 306.801 57.449 l 309.75 55.449
l 312.699 53.5 l 315.648 51.5 l 318.602 49.602 l 321.551 47.648 l 324.5
45.801 l 327.449 43.898 l 330.398 42.051 l 333.352 40.25 l 339.25 36.648
l 342.199 34.898 l 345.148 33.199 l S Q
0 g
BT
9.333008 0 0 9.333008 136.71875 149.211914 Tm
/f-0-0 1 Tf
[(E)23(x)21(a)22(c)19(t)]TJ
ET
0.898039 0.117647 0.0627451 rg
76.602 46.398 m 76.602 42.398 70.602 42.398 70.602 46.398 c 70.602 50.398
76.602 50.398 76.602 46.398 c f
q 1 0 0 -1 0 216 cm
76.602 169.602 m 76.602 173.602 70.602 173.602 70.602 169.602 c 70.602
165.602 76.602 165.602 76.602 169.602 c S Q
105.25 39.602 m 105.25 35.602 99.25 35.602 99.25 39.602 c 99.25 43.602
105.25 43.602 105.25 39.602 c f
q 1 0 0 -1 0 216 cm
105.25 176.398 m 105.25 180.398 99.25 180.398 99.25 176.398 c 99.25 172.398
105.25 172.398 105.25 176.398 c S Q
153.852 51.648 m 153.852 47.648 147.852 47.648 147.852 51.648 c 147.852
55.648 153.852 55.648 153.852 51.648 c f
q 1 0 0 -1 0 216 cm
153.852 164.352 m 153.852 168.352 147.852 168.352 147.852 164.352 c 147.852
160.352 153.852 160.352 153.852 164.352 c S Q
209.051 85.148 m 209.051 81.148 203.051 81.148 203.051 85.148 c 203.051
89.148 209.051 89.148 209.051 85.148 c f
q 1 0 0 -1 0 216 cm
209.051 130.852 m 209.051 134.852 203.051 134.852 203.051 130.852 c 203.051
126.852 209.051 126.852 209.051 130.852 c S Q
319.398 164.949 m 319.398 160.949 313.398 160.949 313.398 164.949 c 313.398
168.949 319.398 168.949 319.398 164.949 c f
q 1 0 0 -1 0 216 cm
319.398 51.051 m 319.398 55.051 313.398 55.051 313.398 51.051 c 313.398
47.051 319.398 47.051 319.398 51.051 c S Q
183.852 152.699 m 183.852 148.699 177.852 148.699 177.852 152.699 c 177.852
156.699 183.852 156.699 183.852 152.699 c f
q 1 0 0 -1 0 216 cm
183.852 63.301 m 183.852 67.301 177.852 67.301 177.852 63.301 c 177.852
59.301 183.852 59.301 183.852 63.301 c S Q
0 g
q 1 0 0 -1 0 216 cm
53.148 10.75 292 176 re S Q
Q Q
showpage
%%Trailer
end restore
%%EOF

75
new/F2_avdz/plots/plot.sh Executable file
View File

@ -0,0 +1,75 @@
WF=FCI
BASIS=avdz
METHOD=DFT
TYPE=relat
FILE=E_relat_dft
FILE2=E_relat_exact
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:5]
set key bottom
set xlabel "Inter nuclear distance (a.u.) "
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
replot
EOF
gnuplot pouet.gp
if [[ $METHOD == "DFT" ]]; then
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
cat << EOF > pouet_relat.gp
set xrange [2.5:3.5]
set key left
set xlabel "Inter nucleus distance (a.u.) "
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBE-OT/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+SU-PBE-OT/$BASIS"
replot '${FILE2}' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
replot
EOF
fi
gnuplot pouet_relat.gp
exit
TYPE=error
FILE=data_${METHOD}_${BASIS}E_${TYPE}
OUT=${METHOD}_${BASIS}E_${TYPE}
#lt -1
cat << EOF > pouet.gp
set xrange [:7]
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS"
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS"
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS"
set terminal eps enhanced linewidth 6
set output "${OUT}.eps"
replot
EOF
gnuplot pouet.gp

15
new/F2_avdz/plots/pouet.gp Normal file
View File

@ -0,0 +1,15 @@
set xrange [:5]
set key bottom
set xlabel "Inter nuclear distance (a.u.) "
set ylabel "Energy (Hartree)"
set key font ",15"
set key spacing "1,8"
plot 'E_relat_dft' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/avdz"
replot 'E_relat_dft' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+SU-PBE-OT/avdz"
replot 'E_relat_exact' using 1:2 smooth cspline notitle lt 7 , "" using 1:2 w p lt 7 ps 1 title "Exact"
set terminal eps enhanced linewidth 6
set output "DFT_avdzE_relat.eps"
replot