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bugfixes in hk_converter
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@ -49,7 +49,7 @@ class HkConverter:
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on.
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on.
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"""
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"""
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assert type(nmto_file)==StringType,"LDA_file must be a filename"
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assert type(hk_file)==StringType,"hk_file must be a filename"
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self.hdf_file = hdf_file
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self.hdf_file = hdf_file
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self.lda_file = hk_file
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self.lda_file = hk_file
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#self.Symm_file = Filename+'.symqmc'
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#self.Symm_file = Filename+'.symqmc'
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@ -137,7 +137,7 @@ class HkConverter:
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# define the number of N_Orbitals for all k points: it is the number of total bands and independent of k!
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# define the number of N_Orbitals for all k points: it is the number of total bands and independent of k!
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n_orb = sum([ shells[ish][3] for ish in range(n_shells)])
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n_orb = sum([ shells[ish][3] for ish in range(n_shells)])
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#n_orbitals = [ [n_orb for isp in range(n_spin_blocks)] for ik in xrange(n_k)]
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#n_orbitals = [ [n_orb for isp in range(n_spin_blocks)] for ik in xrange(n_k)]
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n_orbitals = numpy.ones([n_k,n_spin_blocs],numpy.int) * n_orb
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n_orbitals = numpy.ones([n_k,n_spin_blocks],numpy.int) * n_orb
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#print N_Orbitals
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#print N_Orbitals
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# Initialise the projectors:
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# Initialise the projectors:
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@ -145,23 +145,25 @@ class HkConverter:
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# for icrsh in range (n_corr_shells)]
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# for icrsh in range (n_corr_shells)]
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# for isp in range(n_spin_blocks)]
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# for isp in range(n_spin_blocks)]
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# for ik in range(n_k) ]
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# for ik in range(n_k) ]
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proj_mat = numpy.zeros([n_k,n_spin_blocs,n_corr_shells,max(numpy.array(corr_shells)[:,3]),max(n_orbitals)],numpy.complex_)
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proj_mat = numpy.zeros([n_k,n_spin_blocks,n_corr_shells,max(numpy.array(corr_shells)[:,3]),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 xrange(n_k):
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for ik in xrange(n_k):
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for icrsh in range(n_corr_shells):
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for icrsh in range(n_corr_shells):
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# calculate the offset:
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for isp in range(n_spin_blocks):
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offset = 0
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no = 0
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for i in range(n_shells):
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if (no==0):
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if ((shells[i][0]==corr_shells[icrsh][0]) and (shells[i][1]==corr_shells[icrsh][1])):
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no = corr_shells[icrsh][3]
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else:
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offset += shells[i][3]
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proj_mat[ik,isp,icrsh,0:no,offset:offset+no] = numpy.identity(no)
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# calculate the offset:
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offset = 0
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no = 0
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for i in range(n_shells):
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if (no==0):
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if ((shells[i][0]==corr_shells[icrsh][0]) and (shells[i][1]==corr_shells[icrsh][1])):
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no = corr_shells[icrsh][3]
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else:
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offset += shells[i][3]
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proj_mat[ik,isp,icrsh,0:no,offset:offset+no] = numpy.identity(no)
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@ -169,7 +171,7 @@ class HkConverter:
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bz_weights = numpy.ones([n_k],numpy.float_)/ float(n_k) # w(k_index), default normalisation
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bz_weights = numpy.ones([n_k],numpy.float_)/ float(n_k) # w(k_index), default normalisation
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#hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_)
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#hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_)
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# for isp in range(n_spin_blocks)] for ik in xrange(n_k) ]
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# for isp in range(n_spin_blocks)] for ik in xrange(n_k) ]
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hopping = numpy.zeros([n_k,n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_)
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hopping = numpy.zeros([n_k,n_spin_blocks,max(n_orbitals),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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@ -181,9 +183,10 @@ class HkConverter:
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# Grab the H
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# Grab the H
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for isp in range(n_spin_blocks):
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for ik in xrange(n_k) :
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for ik in xrange(n_k) :
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for isp in range(n_spin_blocks):
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no = n_orbitals[ik][isp]
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no = n_orbitals[ik,isp]
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if (first_real_part_matrix):
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if (first_real_part_matrix):
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