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dft_tools
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Fixed bugs. The latest numpy accepts only an integer as an index.

This commit is contained in:
Hiroshi Shinaoka 2017-03-17 21:05:09 +09:00
parent 20be2e5826
commit 129ae1e068
3 changed files with 7 additions and 7 deletions
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6
python/converters/hk_converter.py
View File

@ -172,7 +172,7 @@ class HkConverter(ConverterTools):
# Initialise the projectors:
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max(
[crsh['dim'] for crsh in corr_shells]), max(n_orbitals)], numpy.complex_)
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
# Read the projectors from the file:
for ik in range(n_k):
@ -195,8 +195,8 @@ class HkConverter(ConverterTools):
# now define the arrays for weights and hopping ...
# w(k_index), default normalisation
bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k)
hopping = numpy.zeros([n_k, n_spin_blocs, max(
n_orbitals), max(n_orbitals)], numpy.complex_)
hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max(
n_orbitals), numpy.max(n_orbitals)], numpy.complex_)
if (weights_in_file):
# weights in the file

2
python/converters/wien2k_converter.py
View File

@ -315,7 +315,7 @@ class Wien2kConverter(ConverterTools):
# Initialise P, here a double list of matrices:
proj_mat_all = numpy.zeros([self.n_k, self.n_spin_blocs, self.n_shells, max(
n_parproj), max([sh['dim'] for sh in self.shells]), max(self.n_orbitals)], numpy.complex_)
n_parproj), max([sh['dim'] for sh in self.shells]), numpy.max(self.n_orbitals)], numpy.complex_)
rot_mat_all = [numpy.identity(
self.shells[ish]['dim'], numpy.complex_) for ish in range(self.n_shells)]

6
python/sumk_dft_tools.py
View File

@ -770,8 +770,8 @@ class SumkDFTTools(SumkDFT):
for iL in g.indices:
for iR in g.indices:
for iom in xrange(n_om):
g.data[iom, iL, iR] = Sigma_save[
i].data[ioffset + iom, iL, iR]
g.data[iom, int(iL), int(iR)] = Sigma_save[
i].data[ioffset + iom, int(iL), int(iR)]
else:
assert n_om is not None, "transport_distribution: Number of omega points (n_om) needed to calculate transport distribution!"
assert energy_window is not None, "transport_distribution: Energy window needed to calculate transport distribution!"
@ -844,7 +844,7 @@ class SumkDFTTools(SumkDFT):
continue
self.Gamma_w[direction][iq, iw] += (numpy.dot(numpy.dot(numpy.dot(vel_R[v_i, v_i, dir_to_int[direction[0]]],
A_kw[isp][A_i, A_i, iw + iOm_mesh[iq]]), vel_R[v_i, v_i, dir_to_int[direction[1]]]),
A_kw[isp][A_i, A_i, int(iw + iOm_mesh[iq])]), vel_R[v_i, v_i, dir_to_int[direction[1]]]),
A_kw[isp][A_i, A_i, iw]).trace().real * self.bz_weights[ik])
for direction in self.directions: