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dft_tools
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Fix converter bug occuring in sp case. 

max(n_orbitals) changed to numpy.max(n_orbitals)
This commit is contained in:
Manuel Zingl 2015-07-16 12:27:01 +02:00
parent ea7d0b1e81
commit 6ecbf6720d
1 changed files with 5 additions and 5 deletions
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10
python/converters/wien2k_converter.py
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@ -183,7 +183,7 @@ class Wien2kConverter(ConverterTools):
n_orbitals[ik,isp] = int(R.next())
# 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_)
proj_mat = numpy.zeros([n_k,n_spin_blocs,n_corr_shells,max([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):
@ -202,7 +202,7 @@ class Wien2kConverter(ConverterTools):
# now define the arrays for weights and hopping ...
bz_weights = numpy.ones([n_k],numpy.float_)/ float(n_k) # w(k_index), default normalisation
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_)
# weights in the file
for ik in range(n_k) : bz_weights[ik] = R.next()
@ -364,7 +364,7 @@ class Wien2kConverter(ConverterTools):
n_orbitals[ik,isp] = int(R.next())
# Initialise the projectors:
proj_mat = numpy.zeros([n_k,self.n_spin_blocs,self.n_corr_shells,max([crsh['dim'] for crsh in self.corr_shells]),max(n_orbitals)],numpy.complex_)
proj_mat = numpy.zeros([n_k,self.n_spin_blocs,self.n_corr_shells,max([crsh['dim'] for crsh in self.corr_shells]),numpy.max(n_orbitals)],numpy.complex_)
# Read the projectors from the file:
for ik in range(n_k):
@ -381,7 +381,7 @@ class Wien2kConverter(ConverterTools):
for j in range(n_orbitals[ik,isp]):
proj_mat[ik,isp,icrsh,i,j] += 1j * R.next()
hopping = numpy.zeros([n_k,self.n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_)
hopping = numpy.zeros([n_k,self.n_spin_blocs,numpy.max(n_orbitals),numpy.max(n_orbitals)],numpy.complex_)
# Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!!
@ -396,7 +396,7 @@ class Wien2kConverter(ConverterTools):
n_parproj = numpy.array(n_parproj)
# Initialise P, here a double list of matrices:
proj_mat_all = numpy.zeros([n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max([sh['dim'] for sh in self.shells]),max(n_orbitals)],numpy.complex_)
proj_mat_all = numpy.zeros([n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max([sh['dim'] for sh in self.shells]),numpy.max(n_orbitals)],numpy.complex_)
for ish in range(self.n_shells):
for ik in range(n_k):