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Added 'site_diag=False' option to 'density_matrix()'

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This commit is contained in:
Oleg E. Peil 2016-03-24 21:36:00 +01:00
parent 96104cf10d
commit 7771e415e7
1 changed files with 27 additions and 9 deletions
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36
python/converters/plovasp/proj_shell.py
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@ -287,24 +287,42 @@ class ProjectorShell:
""" """
nion, ns, nk, nlm, nbtot = self.proj_win.shape nion, ns, nk, nlm, nbtot = self.proj_win.shape
assert site_diag, "site_diag = False is not implemented" # assert site_diag, "site_diag = False is not implemented"
assert spin_diag, "spin_diag = False is not implemented" assert spin_diag, "spin_diag = False is not implemented"
occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64) if site_diag:
overlaps = np.zeros((ns, nion, nlm, nlm), dtype=np.float64) occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
overlaps = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
else:
ndim = nion * nlm
occ_mats = np.zeros((ns, 1, ndim, ndim), dtype=np.float64)
overlaps = np.zeros((ns, 1, ndim, ndim), dtype=np.float64)
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128) # self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128)
kweights = el_struct.kmesh['kweights'] kweights = el_struct.kmesh['kweights']
occnums = el_struct.ferw occnums = el_struct.ferw
ib1 = self.ib_min ib1 = self.ib_min
ib2 = self.ib_max + 1 ib2 = self.ib_max + 1
for isp in xrange(ns): if site_diag:
for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]): for isp in xrange(ns):
for io in xrange(nion): for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]):
proj_k = self.proj_win[io, isp, ik, ...] for io in xrange(nion):
occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2], proj_k = self.proj_win[io, isp, ik, ...]
occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2],
proj_k.conj().T).real * weight
overlaps[isp, io, :, :] += np.dot(proj_k,
proj_k.conj().T).real * weight
else:
proj_k = np.zeros((ndim, nbtot), dtype=np.complex128)
for isp in xrange(ns):
for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]):
for io in xrange(nion):
i1 = io * nlm
i2 = (io + 1) * nlm
proj_k[i1:i2, :] = self.proj_win[io, isp, ik, ...]
occ_mats[isp, 0, :, :] += np.dot(proj_k * occ[ib1:ib2],
proj_k.conj().T).real * weight proj_k.conj().T).real * weight
overlaps[isp, io, :, :] += np.dot(proj_k, overlaps[isp, 0, :, :] += np.dot(proj_k,
proj_k.conj().T).real * weight proj_k.conj().T).real * weight
# if not symops is None: # if not symops is None: