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[transport] Fixes a bug in the calculation of A0

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This commit is contained in:
Manuel Zingl 2014-12-10 15:47:43 +01:00 committed by Priyanka Seth
parent 14e200d0db
commit 28d1de87a1
2 changed files with 5 additions and 20 deletions
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25
python/sumk_dft_tools.py
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@ -696,14 +696,6 @@ class SumkDFTTools(SumkDFT):
self.Pw_optic = mpi.all_reduce(mpi.world, self.Pw_optic, lambda x, y : x + y)
self.Pw_optic *= (2 - self.SP)
# put data to h5
# If res_sugrp exists data will be overwritten!
# if mpi.is_master_node():
# if save_hdf:
# if not (res_subgrp in ar): ar.create_group(res_subgrp)
# things_to_save = ['Pw_optic', 'Om_meshr', 'omega', 'dir_list']
# for it in things_to_save: ar[res_subgrp][it] = getattr(self, it)
# del ar
def conductivity_and_seebeck(self, beta=40):
""" #return 1/T*A0, that is Conductivity in unit 1/V
@ -711,23 +703,16 @@ class SumkDFTTools(SumkDFT):
"""
if mpi.is_master_node():
# if read_hdf:
# things_to_read1 = ['Pw_optic','Om_meshr','omega','dir_list']
# things_to_read2 = ['latticetype', 'latticeconstants', 'latticeangles']
# read_value1 = self.read_input_from_hdf(subgrp = res_subgrp, things_to_read = things_to_read1)
# read_value2 = self.read_input_from_hdf(subgrp = self.transp_data, things_to_read = things_to_read2)
# if not read_value1 and read_value2: return read_value
# else:
assert hasattr(self,'Pw_optic'), "Run transport_distribution first or load data from h5!"
assert hasattr(self,'latticetype'), "Run convert_transp_input first!"
assert hasattr(self,'latticetype'), "Run convert_transp_input first or load data from h5!"
volcc, volpc = self.cellvolume(self.latticetype, self.latticeconstants, self.latticeangles)
n_direction, n_q, n_w= self.Pw_optic.shape
omegaT = self.omega * beta
A0 = numpy.empty((n_direction,n_q), dtype=numpy.float_)
A0 = numpy.zeros((n_direction,n_q), dtype=numpy.float_)
q_0 = False
self.seebeck = numpy.zeros((n_direction, 1), dtype=numpy.float_)
self.seebeck = numpy.zeros((n_direction,), dtype=numpy.float_)
self.seebeck[:] = numpy.NAN
d_omega = self.omega[1] - self.omega[0]
@ -736,14 +721,14 @@ class SumkDFTTools(SumkDFT):
if (self.Om_meshr[iq] == 0.0):
# if Om_meshr contains multiple entries with w=0, A1 is overwritten!
q_0 = True
A1 = numpy.zeros((n_direction, 1), dtype=numpy.float_)
A1 = numpy.zeros((n_direction,), dtype=numpy.float_)
for im in xrange(n_direction):
for iw in xrange(n_w):
A0[im, iq] += beta * self.Pw_optic[im, iq, iw] * self.fermi_dis(omegaT[iw]) * self.fermi_dis(-omegaT[iw])
A1[im] += beta * self.Pw_optic[im, iq, iw] * self.fermi_dis(omegaT[iw]) * self.fermi_dis(-omegaT[iw]) * numpy.float(omegaT[iw])
self.seebeck[im] = -A1[im] / A0[im, iq]
print "A0", A0[im, iq] *d_omega/beta
print "A1", A1[im, iq] *d_omega/beta
print "A1", A1[im] *d_omega/beta
# treat q ~= 0, calculate optical conductivity
else:
for im in xrange(n_direction):

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test/srvo3_transp.output.h5
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