def plot_dos(self,
filename='dos.png',
smear=None,
styles='t',
xlim=[-3, 3]):
"""export dos"""
efermi = self.values['calculation']['efermi']
tdos = np.array(self.values['calculation']['tdos'][0])
tdos[:, 0] -= efermi
e = tdos[:, 0]
rows = (e > xlim[0]) & (e < xlim[1])
e = e[rows]
plt_obj = {}
for option in styles.split('+'):
if option == 'spd':
option = ['s', 'p', 'd']
else:
option = [option]
for style in option:
mydos, labels = self.get_dos(rows, style)
for data, label in zip(mydos, labels):
plt_obj[label] = data
fig, ax = plt.subplots()
lines1 = []
lines2 = []
labels1 = []
labels2 = []
for label in plt_obj.keys():
e = np.reshape(e, [len(e), 1])
data = np.reshape(plt_obj[label], [len(e), 1])
if smear is not None:
data = np.hstack((e, data))
data = smear_data(data, smear)
data = data[:, 1]
if label.find('down') > 0:
lines2 += ax.plot(e, data)
labels2.append(label)
else:
lines1 += ax.plot(e, data)
labels1.append(label)
leg1 = ax.legend(lines1, [label for label in labels1],
fancybox=True,
loc='upper right')
leg1.get_frame().set_alpha(0.5)
if len(lines2) > 0:
from matplotlib.legend import Legend
leg2 = Legend(ax,
lines2, [label for label in labels2],
fancybox=True,
loc='lower right')
ax.add_artist(leg2)
leg2.get_frame().set_alpha(0.5)
plt.xlabel("Energy (eV)")
plt.ylabel("DOS")
plt.xlim(xlim)
plt.savefig(filename)
def plot_dos(self,
filename=None,
smear=None,
styles='t',
xlim=[-3, 3],
dpi=300):
"""
plot the DOS
Args:
filename: string
styles: string (`t` or `s` or `t+spd`)
xlim: list, the range of energy values on the x-axis, e.g. [-5, 3]
smear: float (the width of smearing, defult: None)
Returns:
A figure with band structure
"""
efermi = self.values['calculation']['efermi']
tdos = np.array(self.values['calculation']['tdos'][0])
tdos[:, 0] -= efermi
e = tdos[:, 0]
rows = (e > xlim[0]) & (e < xlim[1])
e = e[rows]
plt_obj = {}
for option in styles.split('+'):
if option == 'spd':
option = ['s', 'p', 'd']
else:
option = [option]
for style in option:
mydos, labels = self.get_dos(rows, style)
for data, label in zip(mydos, labels):
plt_obj[label] = data
fig, ax = plt.subplots()
lines1 = []
lines2 = []
labels1 = []
labels2 = []
for label in plt_obj.keys():
e = np.reshape(e, [len(e), 1])
data = np.reshape(plt_obj[label], [len(e), 1])
if smear is not None:
data = np.hstack((e, data))
data = smear_data(data, smear)
data = data[:, 1]
if label.find('down') > 0:
lines2 += ax.plot(e, data)
labels2.append(label)
else:
lines1 += ax.plot(e, data)
labels1.append(label)
leg1 = ax.legend(lines1, [label for label in labels1],
fancybox=True,
loc='upper right')
leg1.get_frame().set_alpha(0.5)
if len(lines2) > 0:
from matplotlib.legend import Legend
leg2 = Legend(ax,
lines2, [label for label in labels2],
fancybox=True,
loc='lower right')
ax.add_artist(leg2)
leg2.get_frame().set_alpha(0.5)
plt.xlabel("Energy (eV)")
plt.ylabel("DOS")
plt.xlim(xlim)
if filename is None:
plt.show()
else:
plt.savefig(filename, dpi=dpi)
plt.close()
def plot_dos(self,
filename='dos.png',
smear=None,
styles=['t'],
xlim=[-3, 3]):
"""export dos"""
efermi = self.values['calculation']['efermi']
tdos = np.array(self.values['calculation']['tdos'][0])
tdos[:, 0] -= efermi
e = tdos[:, 0]
rows = (e > xlim[0]) & (e < xlim[1])
e = e[rows]
plt_obj = {}
for option in styles:
# Seperate partial dos notation
if ':' not in option:
option = list(option)
# Seperate partial dos notation with given atoms or elements
else:
ele, par = option.split(':')
# atom, begin with number
if ele[0].isdigit():
option = [ele + ':' + p for p in list(par)]
# element
else:
option = [
e + ':' + p for e in ele.split(',') for p in list(par)
]
for style in option:
mydos, labels = self.get_dos(rows, style)
for data, label in zip(mydos, labels):
plt_obj[label] = data
fig, ax = plt.subplots()
lines1 = []
lines2 = []
labels1 = []
labels2 = []
for label in plt_obj.keys():
e = np.reshape(e, [len(e), 1])
data = np.reshape(plt_obj[label], [len(e), 1])
if smear is not None:
data = np.hstack((e, data))
data = smear_data(data, smear)
data = data[:, 1]
if label.find('down') > 0:
lines2 += ax.plot(e, data)
labels2.append(label)
else:
lines1 += ax.plot(e, data)
labels1.append(label)
leg1 = ax.legend(lines1, [label for label in labels1],
fancybox=True,
loc='upper right')
leg1.get_frame().set_alpha(0.5)
if len(lines2) > 0:
from matplotlib.legend import Legend
leg2 = Legend(ax,
lines2, [label for label in labels2],
fancybox=True,
loc='lower right')
ax.add_artist(leg2)
leg2.get_frame().set_alpha(0.5)
plt.xlabel("Energy (eV)")
plt.ylabel("DOS")
plt.xlim(xlim)
plt.savefig(filename)