def get_partial_doses(self, tdos, eband_ud, spins, enr, npts_mu, T,
progress):
"""
Return a CompleteDos object interpolating the projections
tdos: total dos previously calculated
npts_mu: number of energy points of the Dos
T: parameter used to smooth the Dos
progress: Default False, If True a progress bar is shown.
"""
if not self.data.proj:
raise BoltztrapError("No projections loaded.")
bkp_data_ebands = np.copy(self.data.ebands)
pdoss = {}
if progress:
n_iter = np.prod(
np.sum(
[np.array(i.shape)[2:] for i in self.data.proj.values()]))
t = tqdm(total=n_iter * 2)
for spin, eb in zip(spins, eband_ud):
for isite, site in enumerate(self.data.structure.sites):
if site not in pdoss:
pdoss[site] = {}
for iorb, orb in enumerate(Orbital):
if progress:
t.update()
if iorb == self.data.proj[spin].shape[-1]:
break
if orb not in pdoss[site]:
pdoss[site][orb] = {}
self.data.ebands = self.data.proj[spin][:, :, isite,
iorb].T
coeffs = fite.fitde3D(self.data, self.equivalences)
proj, vvproj, cproj = fite.getBTPbands(
self.equivalences, coeffs, self.data.lattvec)
edos, pdos = BL.DOS(eb,
npts=npts_mu,
weights=np.abs(proj.real),
erange=enr)
if T:
pdos = BL.smoothen_DOS(edos, pdos, T)
pdoss[site][orb][spin] = pdos
self.data.ebands = bkp_data_ebands
return CompleteDos(self.data.structure, total_dos=tdos, pdoss=pdoss)
def get_partial_doses(self, tdos, npts_mu, T):
"""
Return a CompleteDos object interpolating the projections
tdos: total dos previously calculated
npts_mu: number of energy points of the Dos
T: parameter used to smooth the Dos
"""
spin = self.data.spin if isinstance(self.data.spin, int) else 1
if not isinstance(self.data.proj, np.ndarray):
raise BoltztrapError("No projections loaded.")
bkp_data_ebands = np.copy(self.data.ebands)
pdoss = {}
# for spin in self.data.proj:
for isite, site in enumerate(self.data.structure.sites):
if site not in pdoss:
pdoss[site] = {}
for iorb, orb in enumerate(Orbital):
if iorb == self.data.proj.shape[-1]:
break
if orb not in pdoss[site]:
pdoss[site][orb] = {}
self.data.ebands = self.data.proj[:, :, isite, iorb].T
coeffs = fite.fitde3D(self.data, self.equivalences)
proj, vvproj, cproj = fite.getBTPbands(self.equivalences,
coeffs,
self.data.lattvec)
edos, pdos = BL.DOS(self.eband,
npts=npts_mu,
weights=np.abs(proj.real))
if T is not None:
pdos = BL.smoothen_DOS(edos, pdos, T)
pdoss[site][orb][Spin(spin)] = pdos
self.data.ebands = bkp_data_ebands
return CompleteDos(self.data.structure, total_dos=tdos, pdoss=pdoss)
