def raw_wignerseitz_LDOS(paw, a, spin):
"""Return a list of eigenvalues, and their weight on the specified atom"""
wfs = paw.wfs
assert wfs.dtype == float
gd = wfs.gd
atom_index = wignerseitz(gd, paw.atoms)
w_k = wfs.kd.weight_k
nk = len(w_k)
nb = wfs.bd.nbands
energies = np.empty(nb * nk)
weights = np.empty(nb * nk)
x = 0
for k, w in enumerate(w_k):
u = spin * nk + k
energies[x:x + nb] = wfs.collect_eigenvalues(k=k, s=spin)
for n, psit_G in enumerate(wfs.kpt_u[u].psit_nG):
P_i = wfs.kpt_u[u].P_ani[a][n]
P_p = pack(np.outer(P_i, P_i))
Delta_p = sqrt(4 * pi) * wfs.setups[a].Delta_pL[:, 0]
weights[x + n] = w * (
gd.integrate(abs(np.where(atom_index == a, psit_G, 0.0))**2) +
np.dot(Delta_p, P_p))
x += nb
return energies, weights
def raw_wignerseitz_LDOS(paw, a, spin):
"""Return a list of eigenvalues, and their weight on the specified atom"""
wfs = paw.wfs
assert wfs.dtype == float
gd = wfs.gd
atom_index = wignerseitz(gd, paw.atoms)
w_k = wfs.weight_k
nk = len(w_k)
nb = wfs.bd.nbands
energies = np.empty(nb * nk)
weights = np.empty(nb * nk)
x = 0
for k, w in enumerate(w_k):
u = spin * nk + k
energies[x:x + nb] = wfs.collect_eigenvalues(k=k, s=spin)
for n, psit_G in enumerate(wfs.kpt_u[u].psit_nG):
P_i = wfs.kpt_u[u].P_ani[a][n]
P_p = pack(np.outer(P_i, P_i))
Delta_p = sqrt(4 * pi) * wfs.setups[a].Delta_pL[:, 0]
weights[x + n] = w * (gd.integrate(abs(
np.where(atom_index == a, psit_G, 0.0))**2)
+ np.dot(Delta_p, P_p))
x += nb
return energies, weights
def get_wigner_seitz_densities(self, spin):
"""Get the weight of the spin-density in Wigner-Seitz cells
around each atom.
The density assigned to each atom is relative to the neutral atom,
i.e. the density sums to zero.
"""
from gpaw.analyse.wignerseitz import wignerseitz
atom_index = wignerseitz(self.wfs.gd, self.atoms)
nt_G = self.density.nt_sG[spin]
weight_a = np.empty(len(self.atoms))
for a in range(len(self.atoms)):
# XXX Optimize! No need to integrate in zero-region
smooth = self.wfs.gd.integrate(np.where(atom_index==a, nt_G, 0.0))
correction = self.density.get_correction(a, spin)
weight_a[a] = smooth + correction
return weight_a
def get_wigner_seitz_densities(self, spin):
"""Get the weight of the spin-density in Wigner-Seitz cells
around each atom.
The density assigned to each atom is relative to the neutral atom,
i.e. the density sums to zero.
"""
from gpaw.analyse.wignerseitz import wignerseitz
atom_index = wignerseitz(self.wfs.gd, self.atoms)
nt_G = self.density.nt_sG[spin]
weight_a = np.empty(len(self.atoms))
for a in range(len(self.atoms)):
# XXX Optimize! No need to integrate in zero-region
smooth = self.wfs.gd.integrate(np.where(atom_index == a, nt_G,
0.0))
correction = self.density.get_correction(a, spin)
weight_a[a] = smooth + correction
return weight_a