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Added evaluation of local Hamiltonian

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Added a method for evaluating the local Hamiltonian corresponding
to a given projected shell.
This commit is contained in:
Oleg E. Peil 2016-02-09 13:40:45 +01:00
parent bda2e5e2a3
commit 3176780d37
1 changed files with 34 additions and 0 deletions
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34
python/converters/plovasp/proj_shell.py
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@ -307,6 +307,40 @@ class ProjectorShell:
return occ_mats, overlaps
################################################################################
#
# local_hamiltonian
#
################################################################################
def local_hamiltonian(self, el_struct, site_diag=True, spin_diag=True):
"""
Returns occupation matrix/matrices for the shell.
"""
nion, ns, nk, nlm, nbtot = self.proj_win.shape
assert site_diag, "site_diag = False is not implemented"
assert spin_diag, "spin_diag = False is not implemented"
loc_ham = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128)
kweights = el_struct.kmesh['kweights']
occnums = el_struct.ferw
ib1 = self.ib_min
ib2 = self.ib_max + 1
for isp in xrange(ns):
for ik, weight, occ, eigk in it.izip(it.count(), kweights, occnums[isp, :, :],
el_struct.eigvals[:, ib1:ib2, isp]):
for io in xrange(nion):
proj_k = self.proj_win[io, isp, ik, ...]
loc_ham[isp, io, :, :] += np.dot(proj_k * (eigk - el_struct.efermi),
proj_k.conj().T).real * weight
# if not symops is None:
# occ_mats = symmetrize_matrix_set(occ_mats, symops, ions, perm_map)
return loc_ham
################################################################################
#
# density_of_states