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Added more flexible H(k) reading

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This commit is contained in:
aichhorn 2014-04-02 18:36:48 +02:00
parent f316bb567c
commit 3f5ce764a7
1 changed files with 32 additions and 10 deletions
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42
python/converters/hk_converter.py
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@ -66,7 +66,7 @@ class HkConverter:
def convert_dmft_input(self, only_upper_triangle = True, weights_in_file = False):
def convert_dmft_input(self, first_real_part_matrix = True, only_upper_triangle = False, weights_in_file = False):
"""
Reads the input files, and stores the data in the HDFfile
"""
@ -184,16 +184,38 @@ class HkConverter:
for isp in range(n_spin_blocks):
for ik in xrange(n_k) :
no = n_orbitals[ik][isp]
for i in xrange(no):
if (only_upper_triangle):
ii=i
else:
ii = 0
for j in xrange(ii,no):
hopping[ik,isp,i,j] = R.next()
hopping[ik,isp,i,j] += R.next() * 1j
if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
if (first_real_part_matrix):
for i in xrange(no):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in xrange(istart,no):
hopping[ik,isp,i,j] = R.next()
for i in xrange(no):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in xrange(istart,no):
hopping[ik,isp,i,j] += R.next() * 1j
if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
else:
for i in xrange(no):
if (only_upper_triangle):
istart = i
else:
istart = 0
for j in xrange(istart,no):
hopping[ik,isp,i,j] = R.next()
hopping[ik,isp,i,j] += R.next() * 1j
if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
#keep some things that we need for reading parproj:
self.n_shells = n_shells