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bugfixes in hk_converter

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This commit is contained in:
aichhorn 2014-04-03 14:34:36 +02:00
parent 3f5ce764a7
commit 4fb1f67645
1 changed files with 20 additions and 17 deletions
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37
python/converters/hk_converter.py
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@ -49,7 +49,7 @@ class HkConverter:
on. on.
""" """
assert type(nmto_file)==StringType,"LDA_file must be a filename" assert type(hk_file)==StringType,"hk_file must be a filename"
self.hdf_file = hdf_file self.hdf_file = hdf_file
self.lda_file = hk_file self.lda_file = hk_file
#self.Symm_file = Filename+'.symqmc' #self.Symm_file = Filename+'.symqmc'
@ -137,7 +137,7 @@ class HkConverter:
# define the number of N_Orbitals for all k points: it is the number of total bands and independent of k! # define the number of N_Orbitals for all k points: it is the number of total bands and independent of k!
n_orb = sum([ shells[ish][3] for ish in range(n_shells)]) n_orb = sum([ shells[ish][3] for ish in range(n_shells)])
#n_orbitals = [ [n_orb for isp in range(n_spin_blocks)] for ik in xrange(n_k)] #n_orbitals = [ [n_orb for isp in range(n_spin_blocks)] for ik in xrange(n_k)]
n_orbitals = numpy.ones([n_k,n_spin_blocs],numpy.int) * n_orb n_orbitals = numpy.ones([n_k,n_spin_blocks],numpy.int) * n_orb
#print N_Orbitals #print N_Orbitals
# Initialise the projectors: # Initialise the projectors:
@ -145,23 +145,25 @@ class HkConverter:
# for icrsh in range (n_corr_shells)] # for icrsh in range (n_corr_shells)]
# for isp in range(n_spin_blocks)] # for isp in range(n_spin_blocks)]
# for ik in range(n_k) ] # for ik in range(n_k) ]
proj_mat = numpy.zeros([n_k,n_spin_blocs,n_corr_shells,max(numpy.array(corr_shells)[:,3]),max(n_orbitals)],numpy.complex_) proj_mat = numpy.zeros([n_k,n_spin_blocks,n_corr_shells,max(numpy.array(corr_shells)[:,3]),max(n_orbitals)],numpy.complex_)
# Read the projectors from the file: # Read the projectors from the file:
for ik in xrange(n_k): for ik in xrange(n_k):
for icrsh in range(n_corr_shells): for icrsh in range(n_corr_shells):
# calculate the offset: for isp in range(n_spin_blocks):
offset = 0
no = 0
for i in range(n_shells):
if (no==0):
if ((shells[i][0]==corr_shells[icrsh][0]) and (shells[i][1]==corr_shells[icrsh][1])):
no = corr_shells[icrsh][3]
else:
offset += shells[i][3]
proj_mat[ik,isp,icrsh,0:no,offset:offset+no] = numpy.identity(no) # calculate the offset:
offset = 0
no = 0
for i in range(n_shells):
if (no==0):
if ((shells[i][0]==corr_shells[icrsh][0]) and (shells[i][1]==corr_shells[icrsh][1])):
no = corr_shells[icrsh][3]
else:
offset += shells[i][3]
proj_mat[ik,isp,icrsh,0:no,offset:offset+no] = numpy.identity(no)
@ -169,7 +171,7 @@ class HkConverter:
bz_weights = numpy.ones([n_k],numpy.float_)/ float(n_k) # w(k_index), default normalisation bz_weights = numpy.ones([n_k],numpy.float_)/ float(n_k) # w(k_index), default normalisation
#hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_) #hopping = [ [numpy.zeros([n_orbitals[ik][isp],n_orbitals[ik][isp]],numpy.complex_)
# for isp in range(n_spin_blocks)] for ik in xrange(n_k) ] # for isp in range(n_spin_blocks)] for ik in xrange(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_blocks,max(n_orbitals),max(n_orbitals)],numpy.complex_)
if (weights_in_file): if (weights_in_file):
# weights in the file # weights in the file
@ -181,9 +183,10 @@ class HkConverter:
# Grab the H # Grab the H
for isp in range(n_spin_blocks): for ik in xrange(n_k) :
for ik in xrange(n_k) : for isp in range(n_spin_blocks):
no = n_orbitals[ik][isp]
no = n_orbitals[ik,isp]
if (first_real_part_matrix): if (first_real_part_matrix):