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Added a spin factor to density matrix in 'elstruct.py'

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Oleg E. Peil 2015-12-01 11:18:44 +01:00
parent 3620784798
commit 921bba0c1a
1 changed files with 4 additions and 1 deletions
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5
python/converters/plovasp/elstruct.py
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@ -89,6 +89,9 @@ class ElectronicStructure:
nions = len(ions)
norb = nproj / nions
# Spin factor
sp_fac = 2.0 if ns == 1 and not self.nc_flag else 1.0
den_mat = np.zeros((ns, nproj, nproj), dtype=np.float64)
overlap = np.zeros((ns, nproj, nproj), dtype=np.float64)
# ov_min = np.ones((ns, nproj, nproj), dtype=np.float64) * 100.0
@ -97,7 +100,7 @@ class ElectronicStructure:
for ik in xrange(nk):
kweight = self.kmesh['kweights'][ik]
occ = self.ferw[ispin, ik, :]
den_mat[ispin, :, :] += np.dot(plo[:, ispin, ik, :] * occ, plo[:, ispin, ik, :].T.conj()).real * kweight
den_mat[ispin, :, :] += np.dot(plo[:, ispin, ik, :] * occ, plo[:, ispin, ik, :].T.conj()).real * kweight * sp_fac
ov = np.dot(plo[:, ispin, ik, :], plo[:, ispin, ik, :].T.conj()).real
overlap[ispin, :, :] += ov * kweight
# ov_max = np.maximum(ov, ov_max)