mhjensen
62 lines
1.5 KiB
Python
62 lines
1.5 KiB
Python
import sys
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import numpy as np
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import matplotlib.pyplot as plt
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from mpl_toolkits.axes_grid1.inset_locator import inset_axes
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try:
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dataFileName = sys.argv[1]
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except IndexError:
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print("USAGE: python plotEnergies.py 'filename'")
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sys.exit(0)
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HFEnergy3 = 3.161921401722216
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HFEnergy6 = 20.71924844033019
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numParticles = \
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int(dataFileName[dataFileName.find('N')+1:dataFileName.find('E')-1])
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hfenergyFound = False
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if (numParticles == 2):
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HFEnergy = 3.161921401722216
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hfenergyFound = True
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elif (numParticles == 6):
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HFEnergy = 20.71924844033019
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hfenergyFound = True
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else:
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hfenergyFound = False
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data = np.loadtxt(dataFileName, dtype=np.float64)
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data[:,1] = np.sqrt(data[:,1])
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n = len(data[:,0])
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x = np.arange(0,n)
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fig = plt.figure()
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if (hfenergyFound):
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yline = np.zeros(n)
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yline.fill(HFEnergy)
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plt.plot(x, yline, 'r--', label="HF Energy")
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msize = 1.0
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ax = fig.add_subplot(111)
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plt.errorbar(x, data[:,0], yerr=data[:,1], fmt='bo', markersize=msize, label="VMC Energy")
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plt.fill_between(x, data[:,0]-data[:,1], data[:,0]+data[:,1])
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plt.xlim(0,n)
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plt.xlabel('Iteration')
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plt.ylabel('$E_0[a.u]$')
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plt.legend(loc='best')
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minSub = 80
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maxSub = 120
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inset_axes(ax, width="50%", height=1.0, loc='right')
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plt.errorbar(x[minSub:maxSub], data[minSub:maxSub,0],
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yerr=data[minSub:maxSub,1], fmt='bo', markersize=msize, label="VMC "
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"Energy")
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plt.plot(x[minSub:maxSub], yline[minSub:maxSub], 'r--', label="HF Energy")
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plt.show()
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