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https://github.com/triqs/dft_tools
synced 2024-08-29 23:33:43 +02:00
Fixed bugs. The latest numpy accepts only an integer as an index.
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20be2e5826
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129ae1e068
@ -172,7 +172,7 @@ class HkConverter(ConverterTools):
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# Initialise the projectors:
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# Initialise the projectors:
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proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max(
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proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max(
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[crsh['dim'] for crsh in corr_shells]), max(n_orbitals)], numpy.complex_)
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[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
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# Read the projectors from the file:
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# Read the projectors from the file:
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for ik in range(n_k):
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for ik in range(n_k):
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@ -195,8 +195,8 @@ class HkConverter(ConverterTools):
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# now define the arrays for weights and hopping ...
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# now define the arrays for weights and hopping ...
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# w(k_index), default normalisation
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# w(k_index), default normalisation
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bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k)
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bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k)
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hopping = numpy.zeros([n_k, n_spin_blocs, max(
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hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max(
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n_orbitals), max(n_orbitals)], numpy.complex_)
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n_orbitals), numpy.max(n_orbitals)], numpy.complex_)
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if (weights_in_file):
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if (weights_in_file):
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# weights in the file
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# weights in the file
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@ -315,7 +315,7 @@ class Wien2kConverter(ConverterTools):
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# Initialise P, here a double list of matrices:
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# Initialise P, here a double list of matrices:
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proj_mat_all = numpy.zeros([self.n_k, self.n_spin_blocs, self.n_shells, max(
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proj_mat_all = numpy.zeros([self.n_k, self.n_spin_blocs, self.n_shells, max(
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n_parproj), max([sh['dim'] for sh in self.shells]), max(self.n_orbitals)], numpy.complex_)
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n_parproj), max([sh['dim'] for sh in self.shells]), numpy.max(self.n_orbitals)], numpy.complex_)
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rot_mat_all = [numpy.identity(
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rot_mat_all = [numpy.identity(
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self.shells[ish]['dim'], numpy.complex_) for ish in range(self.n_shells)]
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self.shells[ish]['dim'], numpy.complex_) for ish in range(self.n_shells)]
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@ -770,8 +770,8 @@ class SumkDFTTools(SumkDFT):
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for iL in g.indices:
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for iL in g.indices:
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for iR in g.indices:
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for iR in g.indices:
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for iom in xrange(n_om):
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for iom in xrange(n_om):
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g.data[iom, iL, iR] = Sigma_save[
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g.data[iom, int(iL), int(iR)] = Sigma_save[
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i].data[ioffset + iom, iL, iR]
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i].data[ioffset + iom, int(iL), int(iR)]
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else:
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else:
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assert n_om is not None, "transport_distribution: Number of omega points (n_om) needed to calculate transport distribution!"
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assert n_om is not None, "transport_distribution: Number of omega points (n_om) needed to calculate transport distribution!"
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assert energy_window is not None, "transport_distribution: Energy window needed to calculate transport distribution!"
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assert energy_window is not None, "transport_distribution: Energy window needed to calculate transport distribution!"
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@ -844,7 +844,7 @@ class SumkDFTTools(SumkDFT):
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continue
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continue
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self.Gamma_w[direction][iq, iw] += (numpy.dot(numpy.dot(numpy.dot(vel_R[v_i, v_i, dir_to_int[direction[0]]],
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self.Gamma_w[direction][iq, iw] += (numpy.dot(numpy.dot(numpy.dot(vel_R[v_i, v_i, dir_to_int[direction[0]]],
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A_kw[isp][A_i, A_i, iw + iOm_mesh[iq]]), vel_R[v_i, v_i, dir_to_int[direction[1]]]),
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A_kw[isp][A_i, A_i, int(iw + iOm_mesh[iq])]), vel_R[v_i, v_i, dir_to_int[direction[1]]]),
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A_kw[isp][A_i, A_i, iw]).trace().real * self.bz_weights[ik])
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A_kw[isp][A_i, A_i, iw]).trace().real * self.bz_weights[ik])
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for direction in self.directions:
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for direction in self.directions:
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