def __dos_integrate(self, band='d', atomtype=None, exclude=None,
include=None, erange=None, rank=0):
labels = {'s': 0, 'p': 1, 'd': 2}
spinlabels = {'s': [0, 1], 'p': [2, 3], 'd': [4, 5]}
allowed_bands = ['s', 'p', 'd'] # List of allowed bands
bandlist = list() # List of bands to be analyzed
if (self.spin):
totaldos = np.zeros((self.npoints, 6))
elif (not self.spin):
totaldos = np.zeros((self.npoints, 3))
dosband = np.zeros((self.npoints))
atomlist = convert2list(atomtype)
excludelist = convert2list(exclude)
includelist = convert2list(include)
for ban in band:
if (ban.lower() not in allowed_bands):
raise RuntimeError('Unknown band type: %s' % ban)
else:
bandlist.append(ban.lower())
# Here we get the totaldos for each atom in the system
for label in self.atom_labels:
for atom in atomlist:
if ((atom in label) or (label in includelist)) and (label not in excludelist):
totaldos += self.get_total_atom_dos(atomtype=atom,
exclude=excludelist,
include=includelist)
if (erange == None):
emin = self.energies[0]
emax = self.energies[-1]
elif (erange == 'fermi'):
emin = self.energies[0]
emax = 0.0
else:
emin = erange[0]
emax = erange[1]
energylist = list()
indexlist = list()
for n,e in enumerate(self.energies):
if (e > emin) and (e < emax):
energylist.append(e)
indexlist.append(n)
start = indexlist[0]
finish = indexlist[-1]
if (self.spin):
for b in band:
colup = spinlabels[b][0]
coldown = spinlabels[b][1]
dosband += (totaldos[:, colup] + totaldos[:, coldown])
elif (not self.spin):
for b in band:
col = labels[b]
dosband += totaldos[:, col]
if (rank == 0):
trimdos = dosband[start:finish+1]
elif (rank == 1):
trimdos = dosband[start:finish+1] * energylist
elif (rank == 2):
trimdos = dosband[start:finish+1] * energylist *energylist
else:
raise RuntimeError('Rank %i not recognized' % rank)
return integrate(grid=energylist, data=trimdos)
def get_band_width(self, band='d', atomtype=None, exclude=None,
include=None, erange=None):
# Yes I'm lazy, sue me.
labels = {'s': 0, 'p': 1, 'd': 2}
spinlabels = {'s': [0, 1], 'p': [2, 3], 'd': [4, 5]}
allowed_bands = ['s', 'p', 'd'] # List of allowed bands
bandlist = list() # List of bands to be analyzed
if (self.spin):
totaldos = np.zeros((self.npoints, 6))
elif (not self.spin):
totaldos = np.zeros((self.npoints, 3))
dosband = np.zeros((self.npoints))
atomlist = convert2list(atomtype)
excludelist = convert2list(exclude)
includelist = convert2list(include)
for ban in band:
if (ban.lower() not in allowed_bands):
raise RuntimeError('Unknown band type: %s' % ban)
else:
bandlist.append(ban.lower())
# Here we get the totaldos for each atom in the system
for label in self.atom_labels:
for atom in atomlist:
if ((atom in label) or (label in includelist)) and (label not in excludelist):
totaldos += self.get_total_atom_dos(atomtype=atom,
exclude=excludelist,
include=includelist)
if (erange == None):
# print 'Integrating over whole range up to the Fermi level.'
emin = self.energies[0]
emax = 0.0
elif (erange[1] == 'fermi'):
emin = erange[0]
emax = 0.0
else:
emin = erange[0]
emax = erange[1]
energylist = list()
indexlist = list()
for n,e in enumerate(self.energies):
if (e > emin) and (e < emax):
energylist.append(e)
indexlist.append(n)
start = indexlist[0]
finish = indexlist[-1]
if (self.spin):
for b in band:
colup = spinlabels[b][0]
coldown = spinlabels[b][1]
dosband += (totaldos[:, colup] + totaldos[:, coldown])
elif (not self.spin):
for b in band:
col = labels[b]
dosband += totaldos[:, col]
trimdos = dosband[start:finish+1] * energylist * energylist
filling = self.get_band_filling(band=band, atomtype=atomtype,
include=include, exclude=exclude, erange=erange)
return math.sqrt(integrate(grid=energylist, data=trimdos) / filling)
