def get_occupations(self, nel, width=None, refresh=False):
"""
calculate occupations of each eigenvalue.
the the shape of the occupation is the same as self._eigenvals.
[eig_k1,eigk2,...], each eig_k is a column with the length=nbands.
if nspin=2 and fix_spin, there are two fermi energies. NOTE: this conflicts with the DOS caluculation. FIXME.
:param nel: number of electrons. if fix_spin, the nel is a tuple of (nel_up,nel_dn)
:Returns:
self._occupations (np.ndarray) index:[band,kpt,orb,spin] if nspin==2 else [band,kpt,orb] same as eigenvec
"""
if self._verbose:
print("Calc occupation")
self._nel = nel
self.get_eigenvalues(refresh=refresh)
#print self._kweights
#print self._eigenvals
occ = Occupations(nel, self._width, self._kweights, nspin=self._nspin)
self._occupations = occ.occupy(self._eigenvals)
self._efermi = occ.get_mu()
if self._verbose:
print("End Calc occupation")
def get_occupations(self, nel, width=0.2, refresh=False):
"""
calculate occupations of each eigenvalue.
the the shape of the occupation is the same as self._eigenvals.
[eig_k1,eigk2,...], each eig_k is a column with the length=nbands.
if nspin=2 and fix_spin, there are two fermi energies. NOTE: this conflicts with the DOS caluculation. FIXME.
:param nel: number of electrons. if fix_spin, the nel is a tuple of (nel_up,nel_dn)
:Returns:
self._occupations (np.ndarray) index:[band,kpt,orb,spin] if nspin==2 else [band,kpt,orb] same as eigenvec
"""
self._nel = nel
self.get_eigenvalues(refresh=refresh)
#print self._kweights
#print self._eigenvals
if self._nspin == 1 or not self.fix_spin:
occ = Occupations(nel, width, self._kweights, nspin=self._nspin)
self._occupations = occ.occupy(self._eigenvals)
self._efermi = occ.get_mu()
elif self._nspin == 2 and self.fix_spin:
raise NotImplementedError(
"current implement on fix_spin is not correct.")
u"""FIXME: 这根本就不对，eig无法被直接区分为eig_up,eig_dn，不能这样处理"""
nel_up, nel_dn = nel
eig_up = self.eigenvals[::2]
eig_dn = self.eigenvals[1::2]
occ_up = Occupations(nel_up, width, self._kweights, nspin=1)
occupations_up = occ_up.occupy(eig_up)
efermi_up = occ_up.get_mu()
occ_dn = Occupations(nel_dn, width, self._kweights, nspin=1)
occupations_dn = occ_dn.occupy(eig_dn)
efermi_dn = occ_dn.get_mu()
self._occupations[::2] = occupations_up
self._occupations[1::2] = occupations_dn
self.efermi = (efermi_up, efermi_dn)
return self._occupations
def get_occupations(self, nel=None, width=0.05, refresh=False):
"""
calculate occupations of each eigenvalue.
the the shape of the occupation is the same as self._eigenvals.
[eig_k1,eigk2,...], each eig_k is a column with the length=nbands.
:param nel: number of electrons.
:Returns:
self._occupations (np.ndarray) index:[band,kpt,orb,spin] if nspin==2 else [band,kpt,orb] same as eigenvec
"""
if nel is not None:
self._nel = nel
nel = self._nel
self.get_eigenvalues(refresh=refresh)
#print self._kweights
#print self._eigenvals
if self._nspin == 1:
occ = Occupations(nel, width, self._kweights, nspin=self._nspin)
self._occupations = occ.occupy(self._eigenvals)
self._efermi = occ.get_mu()
elif self._nspin == 2:
raise NotImplementedError(
"current implement on fix_spin is not correct.")
nel_up, nel_dn = nel
eig_up = self.eigenvals[::2]
eig_dn = self.eigenvals[1::2]
occ_up = Occupations(nel_up, width, self._kweights, nspin=1)
occupations_up = occ_up.occupy(eig_up)
efermi_up = occ_up.get_mu()
occ_dn = Occupations(nel_dn, width, self._kweights, nspin=1)
occupations_dn = occ_dn.occupy(eig_dn)
efermi_dn = occ_dn.get_mu()
self._occupations[::2] = occupations_up
self._occupations[1::2] = occupations_dn
self.efermi = (efermi_up, efermi_dn)
return self._occupations
