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https://github.com/triqs/dft_tools
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Correction of a minor bug in transport code.
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@ -411,8 +411,11 @@ class Wien2kConverter(ConverterTools):
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nu2 = int(R.next())
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nu2 = int(R.next())
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band_window_optics_isp.append((nu1, nu2))
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band_window_optics_isp.append((nu1, nu2))
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n_bands = nu2 - nu1 + 1
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n_bands = nu2 - nu1 + 1
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velocity_xyz = numpy.zeros((n_bands, n_bands, 3), dtype = complex)
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for _ in range(4): R.next()
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for _ in range(4): R.next()
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if n_bands <= 0:
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velocity_xyz = numpy.zeros((1, 1, 3), dtype = complex)
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else:
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velocity_xyz = numpy.zeros((n_bands, n_bands, 3), dtype = complex)
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for nu_i in range(n_bands):
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for nu_i in range(n_bands):
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for nu_j in range(nu_i, n_bands):
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for nu_j in range(nu_i, n_bands):
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for i in range(3):
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for i in range(3):
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@ -641,7 +641,7 @@ class SumkDFTTools(SumkDFT):
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for direction in self.directions:
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for direction in self.directions:
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self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y : x + y)
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self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y : x + y)
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/ self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1]) / self.n_symmetries
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/ self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1] / self.n_symmetries)
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def transport_coefficient(self, direction, iq=0, n=0, beta=40):
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def transport_coefficient(self, direction, iq=0, n=0, beta=40):
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