def get_dos(self, partial_dos=False, npts_mu=10000, T=None):
"""
Return a Dos object interpolating bands
Args:
partial_dos: if True, projections will be interpolated as well
and partial doses will be return. Projections must be available
in the loader.
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
energies, densities, vvdos, cdos = BL.BTPDOS(self.eband,
self.vvband,
npts=npts_mu)
if T is not None:
densities = BL.smoothen_DOS(energies, densities, T)
tdos = Dos(self.efermi / units.eV, energies / units.eV,
{Spin(spin): densities})
if partial_dos:
tdos = self.get_partial_doses(tdos=tdos, npts_mu=npts_mu, T=T)
return tdos
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_dos(self,
partial_dos=False,
npts_mu=10000,
T=None,
progress=False):
"""
Return a Dos object interpolating bands
Args:
partial_dos: if True, projections will be interpolated as well
and partial doses will be return. Projections must be available
in the loader.
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 when
partial dos are computed.
"""
dos_dict = {}
enr = (self.eband.min(), self.eband.max())
if self.data.is_spin_polarized:
h = sum(np.array_split(self.accepted, 2)[0])
eband_ud = np.array_split(self.eband, [h], axis=0)
vvband_ud = np.array_split(self.vvband, [h], axis=0)
spins = [Spin.up, Spin.down]
else:
eband_ud = [self.eband]
vvband_ud = [self.vvband]
spins = [Spin.up]
for spin, eb, vvb in zip(spins, eband_ud, vvband_ud):
energies, densities, vvdos, cdos = BL.BTPDOS(eb,
vvb,
npts=npts_mu,
erange=enr)
if T:
densities = BL.smoothen_DOS(energies, densities, T)
dos_dict.setdefault(spin, densities)
tdos = Dos(self.efermi / units.eV, energies / units.eV, dos_dict)
if partial_dos:
tdos = self.get_partial_doses(tdos, eband_ud, spins, enr, npts_mu,
T, progress)
return tdos
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)
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)
def get_dos(self, partial_dos=False, npts_mu=10000, T=None):
"""
Return a Dos object interpolating bands
Args:
partial_dos: if True, projections will be interpolated as well
and partial doses will be return. Projections must be available
in the loader.
npts_mu: number of energy points of the Dos
T: parameter used to smooth the Dos
"""
energies, densities, vvdos, cdos = BL.BTPDOS(self.eband, self.vvband, npts=npts_mu)
if T is not None:
densities = BL.smoothen_DOS(energies, densities, T)
tdos = Dos(self.efermi / units.eV, energies / units.eV,
{Spin(1): densities})
if partial_dos:
tdos = self.get_partial_doses(tdos=tdos, npts_mu=npts_mu, T=T)
return tdos
