[1]:

# useful to autoreload the module without restarting the kernel
%load_ext autoreload
%autoreload 2

[1]:

from mppi import Utilities as U
import matplotlib.pyplot as plt
import numpy as np

Analysis of the DosΒΆ

[6]:

si_scf_file = 'QeCalculator_test/ecut_40.save/data-file-schema.xml'
si_nscf_file = 'QeCalculator_test/bands_12.save/data-file-schema.xml'

[7]:

dos = U.Dos.from_Pw(results=si_scf_file,
                    label='si_scf',broad_kind=U.lorentzian,eta = 0.1)

[8]:

dos.dos

[8]:

[(array([-12.89642137, -12.88642137, -12.87642137, ...,   0.97357863,
           0.98357863,   0.99357863]),
  array([0.01111491, 0.01120202, 0.0112905 , ..., 0.01893493, 0.01877357,
         0.01861477]))]

[9]:

dos.plot(plt)
plt.legend()

[9]:

<matplotlib.legend.Legend at 0x7f95e234f208>
../_images/tutorials_Analysis_Dos_6_1.png 
[10]:

dos.append_fromPw(results=si_nscf_file,label='si_nscf',eta = 0.1)

[11]:

dos.plot(plt)
plt.legend()

[11]:

<matplotlib.legend.Legend at 0x7f95e24117b8>
../_images/tutorials_Analysis_Dos_8_1.png 
[12]:

energies = np.array([-5,0,3])
weights = np.array([1,1,0.5])

[13]:

dos.append(energies,weights=weights,eta=0.1)

[14]:

dos.plot(plt)
plt.legend()

[14]:

<matplotlib.legend.Legend at 0x7f95e2405160>
../_images/tutorials_Analysis_Dos_11_1.png 
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