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[API] Changed form of shells and corr_shells to list of dicts.

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Priyanka Seth 2014-11-26 16:24:02 +01:00
parent 27b050e5c8
commit ff6dd7ce73
16 changed files with 244 additions and 207 deletions
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4
doc/Ce-gamma.py
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@ -44,8 +44,8 @@ previous_present = mpi.bcast(previous_present)
# Init the SumK class # Init the SumK class
SK=SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=False) SK=SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=False)
Norb = SK.corr_shells[0][3] Norb = SK.corr_shells[0]['dim']
l = SK.corr_shells[0][2] l = SK.corr_shells[0]['l']
# Init the Solver: # Init the Solver:
S = Solver(beta = beta, l = l) S = Solver(beta = beta, l = l)

4
doc/Ce-gamma_DOS.py
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@ -54,8 +54,8 @@ SK = SumkDFTTools(hdf_file=dft_filename+'.h5',use_dft_blocks=False)
if (mpi.is_master_node()): if (mpi.is_master_node()):
print 'DC after reading SK: ',SK.dc_imp[SK.invshellmap[0]] print 'DC after reading SK: ',SK.dc_imp[SK.invshellmap[0]]
N = SK.corr_shells[0][3] N = SK.corr_shells[0]['dim']
l = SK.corr_shells[0][2] l = SK.corr_shells[0]['l']
# Init the Solver: # Init the Solver:
S = Solver(beta = Beta, l = l) S = Solver(beta = Beta, l = l)

4
doc/advanced.rst
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@ -63,8 +63,8 @@ Now we can use all this information to initialise the :class:`SumkDFT` class::
If there was a previous run, we know already about the block structure, and therefore `UseDFTBlocs` is set to `False`. If there was a previous run, we know already about the block structure, and therefore `UseDFTBlocs` is set to `False`.
The next step is to initialise the Solver:: The next step is to initialise the Solver::
Norb = SK.corr_shells[0][3] Norb = SK.corr_shells[0]['dim']
l = SK.corr_shells[0][2] l = SK.corr_shells[0]['l']
S = SolverMultiBand(beta=beta,n_orb=Norb,gf_struct=SK.gf_struct_solver[0],map=SK.map[0]) S = SolverMultiBand(beta=beta,n_orb=Norb,gf_struct=SK.gf_struct_solver[0],map=SK.map[0])
As we can see, many options of the solver are set by properties of the :class:`SumkDFT` class, so we don't have As we can see, many options of the solver are set by properties of the :class:`SumkDFT` class, so we don't have

8
doc/reference/h5structure.rst
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@ -31,11 +31,11 @@ In order to be used with the DMFT routines, the following data needs to be provi
* `n_shells`, numpy.int. Number of atomic shells for which post processing is possible. This is `not` the number of correlated orbitals! If you have two correlated atoms in the unit cell that are equivalent, `n_shells` is 2! * `n_shells`, numpy.int. Number of atomic shells for which post processing is possible. This is `not` the number of correlated orbitals! If you have two correlated atoms in the unit cell that are equivalent, `n_shells` is 2!
* `shells`, double list of numpy.int. First dimension: `n_shells`, second dimension: 4. Information about the atomic shells. For each shell, we give a list of 4 numbers: [index, sort, l, dim]. index is the atom index, sort defines the equivalency of the atoms. For instance, with two equivalent atoms in the unit cell, index runs from 0 to 1, but sort can take only one value 0. l is the angular quantum number, and dim the dimension of the atomic shell. * `shells`, list of dictionaries {string:int}. List dimension: `n_shells`, dictionary dimension: 4. Information about the atomic shells. For each shell, we give a dict with keys ['atom', 'sort', 'l', 'dim']. atom is the atom index, sort defines the equivalency of the atoms. For instance, with two equivalent atoms in the unit cell, atom runs from 0 to 1, but sort can take only one value 0. l is the angular quantum number, and dim the dimension of the atomic shell.
* `n_corr_shells`, numpy.int. Number of correlated atomic shells, for which correlations are included. This includes atoms which are equivalent by symmetry. If you have two correlated atoms in the unit cell that are equivalent, `n_corr_shells` is 2! * `n_corr_shells`, numpy.int. Number of correlated atomic shells, for which correlations are included. This includes atoms which are equivalent by symmetry. If you have two correlated atoms in the unit cell that are equivalent, `n_corr_shells` is 2!
* `corr_shells`, double list of numpy.int. First dimension: `n_corr_shells`, second dimension: 6. Information about the correlated orbitals. For each correlated shell, we give a list of 6 numbers: [index, sort, l, dim, SO, irep]. Similar as for `shells`, index is the atom index, sort defines the equivalency of the atoms. For instance, with two equivalent atoms in the unit cell, index runs from 0 to 1, but sort can take only one value 0. l is the angular quantum number, and dim the dimension of the atomic shell. If spin-orbit is included in the calculation, SO is 1, otherwise 0. irep is a dummy integer, set to 0. * `corr_shells`, list of dictionaries {string:int}. List dimension: `n_corr_shells`, dictionary dimension: 6. Information about the correlated orbitals. For each correlated shell, we give a dict with keys ['atom', 'sort', 'l', 'dim', 'SO', 'irep']. As for `shells`, atom is the atom index, sort defines the equivalency of the atoms. For instance, with two equivalent atoms in the unit cell, atom runs from 0 to 1, but sort can take only one value 0. l is the angular quantum number, and dim the dimension of the atomic shell. If spin-orbit is included in the calculation, SO is 1, otherwise 0. irep is a dummy integer, set to 0.
* `use_rotations`, numpy.int. If local and global coordinate systems are used, this falg is set to 1. Otherwise set to 0. * `use_rotations`, numpy.int. If local and global coordinate systems are used, this falg is set to 1. Otherwise set to 0.
@ -81,11 +81,11 @@ The above described converter of the Wien2k input is quite involved, since Wien2
1 <- n_shells 1 <- n_shells
1 1 2 3 <- shells, as above: iatom, isort, l, dim 1 1 2 3 <- shells, as above: atom, sort, l, dim
1 <- n_corr_shells 1 <- n_corr_shells
1 1 2 3 0 0 <- corr_shells, as above: iatom, isort, l, dim, SO, dummy 1 1 2 3 0 0 <- corr_shells, as above: atom, sort, l, dim, SO, dummy
2 2 3 <- n_reps, dim_reps (length 2, because eg/t2g splitting) 2 2 3 <- n_reps, dim_reps (length 2, because eg/t2g splitting)

33
python/converters/converter_tools.py
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@ -51,29 +51,32 @@ class ConverterTools:
subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file]) subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file])
def det_shell_equivalence(self,lst): def det_shell_equivalence(self,corr_shells):
""" """
The number of inequivalent shells is determined from lst, and a mapping is given as The number of inequivalent shells is determined from corr_shells, and a mapping is given as
corr_to_inequiv(i_corr_shells) = i_inequiv_corr_shells corr_to_inequiv(i_corr_shells) = i_inequiv_shells
inequiv_to_corr(i_inequiv_corr_shells) = i_corr_shells inequiv_to_corr(i_inequiv_shells) = i_corr_shells
in order to put the self energies to all equivalent shells, and for extracting Gloc in order to put the self energies to all equivalent shells, and for extracting Gloc
""" """
corr_to_inequiv = [0 for i in range(len(lst))] corr_to_inequiv = [0 for i in range(len(corr_shells))]
inequiv_to_corr = [0] inequiv_to_corr = [0]
n_inequiv_shells = 1 n_inequiv_shells = 1
tmp = [ lst[0][1:3] ]
if (len(lst)>1): if len(corr_shells) > 1:
for i in range(len(lst)-1): inequiv_sort = [ corr_shells[0]['sort'] ]
fnd = False inequiv_l = [ corr_shells[0]['l'] ]
for i in range(len(corr_shells)-1):
is_equiv = False
for j in range(n_inequiv_shells): for j in range(n_inequiv_shells):
if (tmp[j]==lst[i+1][1:3]): if (inequiv_sort[j]==corr_shells[i+1]['sort']) and (inequiv_l[j]==corr_shells[i+1]['l']):
fnd = True is_equiv = True
corr_to_inequiv[i+1] = j corr_to_inequiv[i+1] = j
if (fnd==False): if is_equiv==False:
corr_to_inequiv[i+1] = n_inequiv_shells corr_to_inequiv[i+1] = n_inequiv_shells
n_inequiv_shells += 1 n_inequiv_shells += 1
tmp.append( lst[i+1][1:3] ) inequiv_sort.append( corr_shells[i+1]['sort'] )
inequiv_to_corr.append(i+1) inequiv_l.append( corr_shells[i+1]['l'] )
inequiv_to_corr.append( i+1 )
return [n_inequiv_shells, corr_to_inequiv, inequiv_to_corr] return n_inequiv_shells, corr_to_inequiv, inequiv_to_corr

63
python/converters/hk_converter.py
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@ -74,36 +74,38 @@ class HkConverter(ConverterTools):
# the information on the non-correlated shells is needed for defining dimension of matrices: # the information on the non-correlated shells is needed for defining dimension of matrices:
n_shells = int(R.next()) # number of shells considered in the Wanniers n_shells = int(R.next()) # number of shells considered in the Wanniers
# corresponds to index R in formulas # corresponds to index R in formulas
# now read the information about the shells: # now read the information about the shells (atom, sort, l, dim):
shells = [ [ int(R.next()) for i in range(4) ] for icrsh in range(n_shells) ] # reads iatom, sort, l, dim shell_entries = ['atom', 'sort', 'l', 'dim']
shells = [ {name: int(val) for name, val in zip(shell_entries, R)} for ish in range(n_shells) ]
n_corr_shells = int(R.next()) # number of corr. shells (e.g. Fe d, Ce f) in the unit cell, n_corr_shells = int(R.next()) # number of corr. shells (e.g. Fe d, Ce f) in the unit cell,
# corresponds to index R in formulas # corresponds to index R in formulas
# now read the information about the shells: # now read the information about the shells (atom, sort, l, dim, SO flag, irep):
corr_shells = [ [ int(R.next()) for i in range(6) ] for icrsh in range(n_corr_shells) ] # reads iatom, sort, l, dim, SO flag, irep corr_shell_entries = ['atom', 'sort', 'l', 'dim', 'SO', 'irep']
corr_shells = [ {name: int(val) for name, val in zip(corr_shell_entries, R)} for icrsh in range(n_corr_shells) ]
# determine the number of inequivalent correlated shells and maps, needed for further reading # determine the number of inequivalent correlated shells and maps, needed for further reading
[n_inequiv_shells, corr_to_inequiv, inequiv_to_corr] = ConverterTools.det_shell_equivalence(self,corr_shells) [n_inequiv_shells, corr_to_inequiv, inequiv_to_corr] = ConverterTools.det_shell_equivalence(self,corr_shells)
use_rotations = 0 use_rotations = 0
rot_mat = [numpy.identity(corr_shells[icrsh][3],numpy.complex_) for icrsh in xrange(n_corr_shells)] rot_mat = [numpy.identity(corr_shells[icrsh]['dim'],numpy.complex_) for icrsh in range(n_corr_shells)]
rot_mat_time_inv = [0 for i in range(n_corr_shells)] rot_mat_time_inv = [0 for i in range(n_corr_shells)]
# Representative representations are read from file # Representative representations are read from file
n_reps = [1 for i in range(n_inequiv_shells)] n_reps = [1 for i in range(n_inequiv_shells)]
dim_reps = [0 for i in range(n_inequiv_shells)] dim_reps = [0 for i in range(n_inequiv_shells)]
T = [] T = []
for icrsh in range(n_inequiv_shells): for ish in range(n_inequiv_shells):
n_reps[icrsh] = int(R.next()) # number of representatives ("subsets"), e.g. t2g and eg n_reps[ish] = int(R.next()) # number of representatives ("subsets"), e.g. t2g and eg
dim_reps[icrsh] = [int(R.next()) for i in range(n_reps[icrsh])] # dimensions of the subsets dim_reps[ish] = [int(R.next()) for i in range(n_reps[ish])] # dimensions of the subsets
# The transformation matrix: # The transformation matrix:
# is of dimension 2l+1, it is taken to be standard d (as in Wien2k) # is of dimension 2l+1, it is taken to be standard d (as in Wien2k)
ll = 2*corr_shells[inequiv_to_corr[icrsh]][2]+1 ll = 2*corr_shells[inequiv_to_corr[ish]]['l']+1
lmax = ll * (corr_shells[inequiv_to_corr[icrsh]][4] + 1) lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
T.append(numpy.zeros([lmax,lmax],numpy.complex_)) T.append(numpy.zeros([lmax,lmax],numpy.complex_))
T[icrsh] = numpy.array([[0.0, 0.0, 1.0, 0.0, 0.0], T[ish] = numpy.array([[0.0, 0.0, 1.0, 0.0, 0.0],
[1.0/sqrt(2.0), 0.0, 0.0, 0.0, 1.0/sqrt(2.0)], [1.0/sqrt(2.0), 0.0, 0.0, 0.0, 1.0/sqrt(2.0)],
[-1.0/sqrt(2.0), 0.0, 0.0, 0.0, 1.0/sqrt(2.0)], [-1.0/sqrt(2.0), 0.0, 0.0, 0.0, 1.0/sqrt(2.0)],
[0.0, 1.0/sqrt(2.0), 0.0, -1.0/sqrt(2.0), 0.0], [0.0, 1.0/sqrt(2.0), 0.0, -1.0/sqrt(2.0), 0.0],
@ -113,28 +115,27 @@ class HkConverter(ConverterTools):
n_spin_blocs = SP + 1 - SO # number of spins to read for Norbs and Ham, NOT Projectors n_spin_blocs = SP + 1 - SO # number of spins to read for Norbs and Ham, NOT Projectors
# 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_orbitals = numpy.ones([n_k,n_spin_blocs],numpy.int) * sum([ sh['dim'] for sh in shells ])
n_orbitals = numpy.ones([n_k,n_spin_blocs],numpy.int) * n_orb
# Initialise the projectors: # Initialise the projectors:
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_blocs,n_corr_shells,max([crsh['dim'] for crsh in corr_shells]),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 range(n_k):
for icrsh in range(n_corr_shells): for icrsh in range(n_corr_shells):
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
# calculate the offset: # calculate the offset:
offset = 0 offset = 0
no = 0 n_orb = 0
for i in range(n_shells): for ish in range(n_shells):
if (no==0): if (n_orb==0):
if ((shells[i][0]==corr_shells[icrsh][0]) and (shells[i][1]==corr_shells[icrsh][1])): if (shells[ish]['atom']==corr_shells[icrsh]['atom']) and (shells[ish]['sort']==corr_shells[icrsh]['sort']):
no = corr_shells[icrsh][3] n_orb = corr_shells[icrsh]['dim']
else: else:
offset += shells[i][3] offset += shells[ish]['dim']
proj_mat[ik,isp,icrsh,0:no,offset:offset+no] = numpy.identity(no) proj_mat[ik,isp,icrsh,0:n_orb,offset:offset+n_orb] = numpy.identity(n_orb)
# now define the arrays for weights and hopping ... # now define the arrays for weights and hopping ...
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
@ -142,7 +143,7 @@ class HkConverter(ConverterTools):
if (weights_in_file): if (weights_in_file):
# weights in the file # weights in the file
for ik in xrange(n_k) : bz_weights[ik] = R.next() for ik in range(n_k) : bz_weights[ik] = R.next()
# if the sum over spins is in the weights, take it out again!! # if the sum over spins is in the weights, take it out again!!
sm = sum(bz_weights) sm = sum(bz_weights)
@ -150,36 +151,36 @@ class HkConverter(ConverterTools):
# Grab the H # Grab the H
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
for ik in xrange(n_k) : for ik in range(n_k) :
no = n_orbitals[ik,isp] n_orb = n_orbitals[ik,isp]
if (first_real_part_matrix): # first read all real components for given k, then read imaginary parts if (first_real_part_matrix): # first read all real components for given k, then read imaginary parts
for i in xrange(no): for i in range(n_orb):
if (only_upper_triangle): if (only_upper_triangle):
istart = i istart = i
else: else:
istart = 0 istart = 0
for j in xrange(istart,no): for j in range(istart,n_orb):
hopping[ik,isp,i,j] = R.next() hopping[ik,isp,i,j] = R.next()
for i in xrange(no): for i in range(n_orb):
if (only_upper_triangle): if (only_upper_triangle):
istart = i istart = i
else: else:
istart = 0 istart = 0
for j in xrange(istart,no): for j in range(istart,n_orb):
hopping[ik,isp,i,j] += R.next() * 1j 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 ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
else: # read (real,im) tuple else: # read (real,im) tuple
for i in xrange(no): for i in range(n_orb):
if (only_upper_triangle): if (only_upper_triangle):
istart = i istart = i
else: else:
istart = 0 istart = 0
for j in xrange(istart,no): for j in range(istart,n_orb):
hopping[ik,isp,i,j] = R.next() hopping[ik,isp,i,j] = R.next()
hopping[ik,isp,i,j] += R.next() * 1j hopping[ik,isp,i,j] += R.next() * 1j

169
python/converters/wien2k_converter.py
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@ -71,8 +71,8 @@ class Wien2kConverter(ConverterTools):
# R is a generator : each R.Next() will return the next number in the file # R is a generator : each R.Next() will return the next number in the file
R = ConverterTools.read_fortran_file(self,self.dft_file,self.fortran_to_replace) R = ConverterTools.read_fortran_file(self,self.dft_file,self.fortran_to_replace)
try: try:
energy_unit = R.next() # read the energy convertion factor energy_unit = R.next() # read the energy convertion factor
n_k = int(R.next()) # read the number of k points n_k = int(R.next()) # read the number of k points
k_dep_projection = 1 k_dep_projection = 1
SP = int(R.next()) # flag for spin-polarised calculation SP = int(R.next()) # flag for spin-polarised calculation
SO = int(R.next()) # flag for spin-orbit calculation SO = int(R.next()) # flag for spin-orbit calculation
@ -82,29 +82,32 @@ class Wien2kConverter(ConverterTools):
# the information on the non-correlated shells is not important here, maybe skip: # the information on the non-correlated shells is not important here, maybe skip:
n_shells = int(R.next()) # number of shells (e.g. Fe d, As p, O p) in the unit cell, n_shells = int(R.next()) # number of shells (e.g. Fe d, As p, O p) in the unit cell,
# corresponds to index R in formulas # corresponds to index R in formulas
shells = [ [ int(R.next()) for i in range(4) ] for icrsh in range(n_shells) ] # reads iatom, sort, l, dim # now read the information about the shells (atom, sort, l, dim):
shell_entries = ['atom', 'sort', 'l', 'dim']
shells = [ {name: int(val) for name, val in zip(shell_entries, R)} for ish in range(n_shells) ]
n_corr_shells = int(R.next()) # number of corr. shells (e.g. Fe d, Ce f) in the unit cell, n_corr_shells = int(R.next()) # number of corr. shells (e.g. Fe d, Ce f) in the unit cell,
# corresponds to index R in formulas # corresponds to index R in formulas
# now read the information about the shells: # now read the information about the shells (atom, sort, l, dim, SO flag, irep):
corr_shells = [ [ int(R.next()) for i in range(6) ] for icrsh in range(n_corr_shells) ] # reads iatom, sort, l, dim, SO flag, irep corr_shell_entries = ['atom', 'sort', 'l', 'dim', 'SO', 'irep']
corr_shells = [ {name: int(val) for name, val in zip(corr_shell_entries, R)} for icrsh in range(n_corr_shells) ]
# determine the number of inequivalent correlated shells and maps, needed for further reading # determine the number of inequivalent correlated shells and maps, needed for further reading
[n_inequiv_shells, corr_to_inequiv, inequiv_to_corr] = ConverterTools.det_shell_equivalence(self,corr_shells) n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence(self,corr_shells)
use_rotations = 1 use_rotations = 1
rot_mat = [numpy.identity(corr_shells[icrsh][3],numpy.complex_) for icrsh in xrange(n_corr_shells)] rot_mat = [numpy.identity(corr_shells[icrsh]['dim'],numpy.complex_) for icrsh in range(n_corr_shells)]
# read the matrices # read the matrices
rot_mat_time_inv = [0 for i in range(n_corr_shells)] rot_mat_time_inv = [0 for i in range(n_corr_shells)]
for icrsh in xrange(n_corr_shells): for icrsh in range(n_corr_shells):
for i in xrange(corr_shells[icrsh][3]): # read real part: for i in range(corr_shells[icrsh]['dim']): # read real part:
for j in xrange(corr_shells[icrsh][3]): for j in range(corr_shells[icrsh]['dim']):
rot_mat[icrsh][i,j] = R.next() rot_mat[icrsh][i,j] = R.next()
for i in xrange(corr_shells[icrsh][3]): # read imaginary part: for i in range(corr_shells[icrsh]['dim']): # read imaginary part:
for j in xrange(corr_shells[icrsh][3]): for j in range(corr_shells[icrsh]['dim']):
rot_mat[icrsh][i,j] += 1j * R.next() rot_mat[icrsh][i,j] += 1j * R.next()
if (SP==1): # read time inversion flag: if (SP==1): # read time inversion flag:
@ -114,23 +117,23 @@ class Wien2kConverter(ConverterTools):
n_reps = [1 for i in range(n_inequiv_shells)] n_reps = [1 for i in range(n_inequiv_shells)]
dim_reps = [0 for i in range(n_inequiv_shells)] dim_reps = [0 for i in range(n_inequiv_shells)]
T = [] T = []
for icrsh in range(n_inequiv_shells): for ish in range(n_inequiv_shells):
n_reps[icrsh] = int(R.next()) # number of representatives ("subsets"), e.g. t2g and eg n_reps[ish] = int(R.next()) # number of representatives ("subsets"), e.g. t2g and eg
dim_reps[icrsh] = [int(R.next()) for i in range(n_reps[icrsh])] # dimensions of the subsets dim_reps[ish] = [int(R.next()) for i in range(n_reps[ish])] # dimensions of the subsets
# The transformation matrix: # The transformation matrix:
# is of dimension 2l+1 without SO, and 2*(2l+1) with SO! # is of dimension 2l+1 without SO, and 2*(2l+1) with SO!
ll = 2*corr_shells[inequiv_to_corr[icrsh]][2]+1 ll = 2*corr_shells[inequiv_to_corr[ish]]['l']+1
lmax = ll * (corr_shells[inequiv_to_corr[icrsh]][4] + 1) lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
T.append(numpy.zeros([lmax,lmax],numpy.complex_)) T.append(numpy.zeros([lmax,lmax],numpy.complex_))
# now read it from file: # now read it from file:
for i in xrange(lmax): for i in range(lmax):
for j in xrange(lmax): for j in range(lmax):
T[icrsh][i,j] = R.next() T[ish][i,j] = R.next()
for i in xrange(lmax): for i in range(lmax):
for j in xrange(lmax): for j in range(lmax):
T[icrsh][i,j] += 1j * R.next() T[ish][i,j] += 1j * R.next()
# Spin blocks to be read: # Spin blocks to be read:
n_spin_blocs = SP + 1 - SO n_spin_blocs = SP + 1 - SO
@ -138,25 +141,25 @@ class Wien2kConverter(ConverterTools):
# read the list of n_orbitals for all k points # read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k,n_spin_blocs],numpy.int) n_orbitals = numpy.zeros([n_k,n_spin_blocs],numpy.int)
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
for ik in xrange(n_k): for ik in range(n_k):
n_orbitals[ik,isp] = int(R.next()) n_orbitals[ik,isp] = int(R.next())
# Initialise the projectors: # Initialise the projectors:
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_blocs,n_corr_shells,max([crsh['dim'] for crsh in corr_shells]),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 range(n_k):
for icrsh in range(n_corr_shells): for icrsh in range(n_corr_shells):
no = corr_shells[icrsh][3] n_orb = corr_shells[icrsh]['dim']
# first Real part for BOTH spins, due to conventions in dmftproj: # first Real part for BOTH spins, due to conventions in dmftproj:
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
for i in xrange(no): for i in range(n_orb):
for j in xrange(n_orbitals[ik][isp]): for j in range(n_orbitals[ik][isp]):
proj_mat[ik,isp,icrsh,i,j] = R.next() proj_mat[ik,isp,icrsh,i,j] = R.next()
# now Imag part: # now Imag part:
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
for i in xrange(no): for i in range(n_orb):
for j in xrange(n_orbitals[ik][isp]): for j in range(n_orbitals[ik][isp]):
proj_mat[ik,isp,icrsh,i,j] += 1j * R.next() proj_mat[ik,isp,icrsh,i,j] += 1j * R.next()
# now define the arrays for weights and hopping ... # now define the arrays for weights and hopping ...
@ -164,7 +167,7 @@ class Wien2kConverter(ConverterTools):
hopping = numpy.zeros([n_k,n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_) hopping = numpy.zeros([n_k,n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_)
# weights in the file # weights in the file
for ik in xrange(n_k) : bz_weights[ik] = R.next() for ik in range(n_k) : bz_weights[ik] = R.next()
# if the sum over spins is in the weights, take it out again!! # if the sum over spins is in the weights, take it out again!!
sm = sum(bz_weights) sm = sum(bz_weights)
@ -173,9 +176,9 @@ class Wien2kConverter(ConverterTools):
# Grab the H # Grab the H
# we use now the convention of a DIAGONAL Hamiltonian -- convention for Wien2K. # we use now the convention of a DIAGONAL Hamiltonian -- convention for Wien2K.
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
for ik in xrange(n_k) : for ik in range(n_k) :
no = n_orbitals[ik,isp] n_orb = n_orbitals[ik,isp]
for i in xrange(no): for i in range(n_orb):
hopping[ik,isp,i,i] = R.next() * energy_unit hopping[ik,isp,i,i] = R.next() * energy_unit
# keep some things that we need for reading parproj: # keep some things that we need for reading parproj:
@ -211,7 +214,7 @@ class Wien2kConverter(ConverterTools):
if not (mpi.is_master_node()): return if not (mpi.is_master_node()): return
mpi.report("Reading parproj input from %s..."%self.parproj_file) mpi.report("Reading parproj input from %s..."%self.parproj_file)
dens_mat_below = [ [numpy.zeros([self.shells[ish][3],self.shells[ish][3]],numpy.complex_) for ish in range(self.n_shells)] dens_mat_below = [ [numpy.zeros([self.shells[ish]['dim'],self.shells[ish]['dim']],numpy.complex_) for ish in range(self.n_shells)]
for isp in range(self.n_spin_blocs) ] for isp in range(self.n_spin_blocs) ]
R = ConverterTools.read_fortran_file(self,self.parproj_file,self.fortran_to_replace) R = ConverterTools.read_fortran_file(self,self.parproj_file,self.fortran_to_replace)
@ -220,44 +223,44 @@ class Wien2kConverter(ConverterTools):
n_parproj = numpy.array(n_parproj) n_parproj = numpy.array(n_parproj)
# Initialise P, here a double list of matrices: # Initialise P, here a double list of matrices:
proj_mat_pc = numpy.zeros([self.n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(self.n_orbitals)],numpy.complex_) proj_mat_pc = 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_)
rot_mat_all = [numpy.identity(self.shells[ish][3],numpy.complex_) for ish in xrange(self.n_shells)] rot_mat_all = [numpy.identity(self.shells[ish]['dim'],numpy.complex_) for ish in range(self.n_shells)]
rot_mat_all_time_inv = [0 for i in range(self.n_shells)] rot_mat_all_time_inv = [0 for i in range(self.n_shells)]
for ish in range(self.n_shells): for ish in range(self.n_shells):
# read first the projectors for this orbital: # read first the projectors for this orbital:
for ik in xrange(self.n_k): for ik in range(self.n_k):
for ir in range(n_parproj[ish]): for ir in range(n_parproj[ish]):
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for i in xrange(self.shells[ish][3]): # read real part: for i in range(self.shells[ish]['dim']): # read real part:
for j in xrange(self.n_orbitals[ik][isp]): for j in range(self.n_orbitals[ik][isp]):
proj_mat_pc[ik,isp,ish,ir,i,j] = R.next() proj_mat_pc[ik,isp,ish,ir,i,j] = R.next()
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for i in xrange(self.shells[ish][3]): # read imaginary part: for i in range(self.shells[ish]['dim']): # read imaginary part:
for j in xrange(self.n_orbitals[ik][isp]): for j in range(self.n_orbitals[ik][isp]):
proj_mat_pc[ik,isp,ish,ir,i,j] += 1j * R.next() proj_mat_pc[ik,isp,ish,ir,i,j] += 1j * R.next()
# now read the Density Matrix for this orbital below the energy window: # now read the Density Matrix for this orbital below the energy window:
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for i in xrange(self.shells[ish][3]): # read real part: for i in range(self.shells[ish]['dim']): # read real part:
for j in xrange(self.shells[ish][3]): for j in range(self.shells[ish]['dim']):
dens_mat_below[isp][ish][i,j] = R.next() dens_mat_below[isp][ish][i,j] = R.next()
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for i in xrange(self.shells[ish][3]): # read imaginary part: for i in range(self.shells[ish]['dim']): # read imaginary part:
for j in xrange(self.shells[ish][3]): for j in range(self.shells[ish]['dim']):
dens_mat_below[isp][ish][i,j] += 1j * R.next() dens_mat_below[isp][ish][i,j] += 1j * R.next()
if (self.SP==0): dens_mat_below[isp][ish] /= 2.0 if (self.SP==0): dens_mat_below[isp][ish] /= 2.0
# Global -> local rotation matrix for this shell: # Global -> local rotation matrix for this shell:
for i in xrange(self.shells[ish][3]): # read real part: for i in range(self.shells[ish]['dim']): # read real part:
for j in xrange(self.shells[ish][3]): for j in range(self.shells[ish]['dim']):
rot_mat_all[ish][i,j] = R.next() rot_mat_all[ish][i,j] = R.next()
for i in xrange(self.shells[ish][3]): # read imaginary part: for i in range(self.shells[ish]['dim']): # read imaginary part:
for j in xrange(self.shells[ish][3]): for j in range(self.shells[ish]['dim']):
rot_mat_all[ish][i,j] += 1j * R.next() rot_mat_all[ish][i,j] += 1j * R.next()
if (self.SP): if (self.SP):
@ -294,25 +297,25 @@ class Wien2kConverter(ConverterTools):
# read the list of n_orbitals for all k points # read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k,self.n_spin_blocs],numpy.int) n_orbitals = numpy.zeros([n_k,self.n_spin_blocs],numpy.int)
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for ik in xrange(n_k): for ik in range(n_k):
n_orbitals[ik,isp] = int(R.next()) n_orbitals[ik,isp] = int(R.next())
# Initialise the projectors: # Initialise the projectors:
proj_mat = numpy.zeros([n_k,self.n_spin_blocs,self.n_corr_shells,max(numpy.array(self.corr_shells)[:,3]),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 corr_shells]),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 range(n_k):
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
no = self.corr_shells[icrsh][3] n_orb = self.corr_shells[icrsh]['dim']
# first Real part for BOTH spins, due to conventions in dmftproj: # first Real part for BOTH spins, due to conventions in dmftproj:
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for i in xrange(no): for i in range(n_orb):
for j in xrange(n_orbitals[ik,isp]): for j in range(n_orbitals[ik,isp]):
proj_mat[ik,isp,icrsh,i,j] = R.next() proj_mat[ik,isp,icrsh,i,j] = R.next()
# now Imag part: # now Imag part:
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for i in xrange(no): for i in range(n_orb):
for j in xrange(n_orbitals[ik,isp]): for j in range(n_orbitals[ik,isp]):
proj_mat[ik,isp,icrsh,i,j] += 1j * R.next() 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,max(n_orbitals),max(n_orbitals)],numpy.complex_)
@ -320,9 +323,9 @@ class Wien2kConverter(ConverterTools):
# Grab the H # Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!! # we use now the convention of a DIAGONAL Hamiltonian!!!!
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for ik in xrange(n_k) : for ik in range(n_k) :
no = n_orbitals[ik,isp] n_orb = n_orbitals[ik,isp]
for i in xrange(no): for i in range(n_orb):
hopping[ik,isp,i,i] = R.next() * self.energy_unit hopping[ik,isp,i,i] = R.next() * self.energy_unit
# now read the partial projectors: # now read the partial projectors:
@ -330,19 +333,19 @@ class Wien2kConverter(ConverterTools):
n_parproj = numpy.array(n_parproj) n_parproj = numpy.array(n_parproj)
# Initialise P, here a double list of matrices: # Initialise P, here a double list of matrices:
proj_mat_pc = numpy.zeros([n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(n_orbitals)],numpy.complex_) proj_mat_pc = 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_)
for ish in range(self.n_shells): for ish in range(self.n_shells):
for ik in xrange(n_k): for ik in range(n_k):
for ir in range(n_parproj[ish]): for ir in range(n_parproj[ish]):
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for i in xrange(self.shells[ish][3]): # read real part: for i in range(self.shells[ish]['dim']): # read real part:
for j in xrange(n_orbitals[ik,isp]): for j in range(n_orbitals[ik,isp]):
proj_mat_pc[ik,isp,ish,ir,i,j] = R.next() proj_mat_pc[ik,isp,ish,ir,i,j] = R.next()
for i in xrange(self.shells[ish][3]): # read imaginary part: for i in range(self.shells[ish]['dim']): # read imaginary part:
for j in xrange(n_orbitals[ik,isp]): for j in range(n_orbitals[ik,isp]):
proj_mat_pc[ik,isp,ish,ir,i,j] += 1j * R.next() proj_mat_pc[ik,isp,ish,ir,i,j] += 1j * R.next()
except StopIteration : # a more explicit error if the file is corrupted. except StopIteration : # a more explicit error if the file is corrupted.
@ -375,36 +378,36 @@ class Wien2kConverter(ConverterTools):
try: try:
n_symm = int(R.next()) # Number of symmetry operations n_symm = int(R.next()) # Number of symmetry operations
n_atoms = int(R.next()) # number of atoms involved n_atoms = int(R.next()) # number of atoms involved
perm = [ [int(R.next()) for i in xrange(n_atoms)] for j in xrange(n_symm) ] # list of permutations of the atoms perm = [ [int(R.next()) for i in range(n_atoms)] for j in range(n_symm) ] # list of permutations of the atoms
if SP: if SP:
time_inv = [ int(R.next()) for j in xrange(n_symm) ] # time inversion for SO coupling time_inv = [ int(R.next()) for j in range(n_symm) ] # time inversion for SO coupling
else: else:
time_inv = [ 0 for j in xrange(n_symm) ] time_inv = [ 0 for j in range(n_symm) ]
# Now read matrices: # Now read matrices:
mat = [] mat = []
for i_symm in xrange(n_symm): for i_symm in range(n_symm):
mat.append( [ numpy.zeros([orbits[orb][3], orbits[orb][3]],numpy.complex_) for orb in xrange(n_orbits) ] ) mat.append( [ numpy.zeros([orbits[orb]['dim'], orbits[orb]['dim']],numpy.complex_) for orb in range(n_orbits) ] )
for orb in range(n_orbits): for orb in range(n_orbits):
for i in xrange(orbits[orb][3]): for i in range(orbits[orb]['dim']):
for j in xrange(orbits[orb][3]): for j in range(orbits[orb]['dim']):
mat[i_symm][orb][i,j] = R.next() # real part mat[i_symm][orb][i,j] = R.next() # real part
for i in xrange(orbits[orb][3]): for i in range(orbits[orb]['dim']):
for j in xrange(orbits[orb][3]): for j in range(orbits[orb]['dim']):
mat[i_symm][orb][i,j] += 1j * R.next() # imaginary part mat[i_symm][orb][i,j] += 1j * R.next() # imaginary part
mat_tinv = [numpy.identity(orbits[orb][3],numpy.complex_) mat_tinv = [numpy.identity(orbits[orb]['dim'],numpy.complex_)
for orb in range(n_orbits)] for orb in range(n_orbits)]
if ((SO==0) and (SP==0)): if ((SO==0) and (SP==0)):
# here we need an additional time inversion operation, so read it: # here we need an additional time inversion operation, so read it:
for orb in range(n_orbits): for orb in range(n_orbits):
for i in xrange(orbits[orb][3]): for i in range(orbits[orb]['dim']):
for j in xrange(orbits[orb][3]): for j in range(orbits[orb]['dim']):
mat_tinv[orb][i,j] = R.next() # real part mat_tinv[orb][i,j] = R.next() # real part
for i in xrange(orbits[orb][3]): for i in range(orbits[orb]['dim']):
for j in xrange(orbits[orb][3]): for j in range(orbits[orb]['dim']):
mat_tinv[orb][i,j] += 1j * R.next() # imaginary part mat_tinv[orb][i,j] += 1j * R.next() # imaginary part

50
python/sumk_dft.py
View File

@ -73,7 +73,7 @@ class SumkDFT:
# GF structure used for the local things in the k sums # GF structure used for the local things in the k sums
# Most general form allowing for all hybridisation, i.e. largest blocks possible # Most general form allowing for all hybridisation, i.e. largest blocks possible
self.gf_struct_sumk = [ [ (sp, range( self.corr_shells[icrsh][3])) for sp in self.spin_block_names[self.corr_shells[icrsh][4]] ] self.gf_struct_sumk = [ [ (sp, range( self.corr_shells[icrsh]['dim'])) for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']] ]
for icrsh in range(self.n_corr_shells) ] for icrsh in range(self.n_corr_shells) ]
#----- #-----
@ -83,8 +83,8 @@ class SumkDFT:
optional_things = optional_things) optional_things = optional_things)
if (not self.subgroup_present) or (not self.value_read['gf_struct_solver']): if (not self.subgroup_present) or (not self.value_read['gf_struct_solver']):
# No gf_struct was stored in HDF, so first set a standard one: # No gf_struct was stored in HDF, so first set a standard one:
self.gf_struct_solver = [ dict([ (sp, range(self.corr_shells[self.inequiv_to_corr[ish]][3]) ) self.gf_struct_solver = [ dict([ (sp, range(self.corr_shells[self.inequiv_to_corr[ish]]['dim']) )
for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]][4]] ]) for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']] ])
for ish in range(self.n_inequiv_shells) for ish in range(self.n_inequiv_shells)
] ]
# Set standard (identity) maps from gf_struct_sumk <-> gf_struct_solver # Set standard (identity) maps from gf_struct_sumk <-> gf_struct_solver
@ -187,7 +187,7 @@ class SumkDFT:
gf_downfolded = gf_inp.copy() gf_downfolded = gf_inp.copy()
isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices
dim = self.corr_shells[icrsh][3] dim = self.corr_shells[icrsh]['dim']
n_orb = self.n_orbitals[ik,isp] n_orb = self.n_orbitals[ik,isp]
projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb] projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb]
@ -201,7 +201,7 @@ class SumkDFT:
gf_upfolded = gf_inp.copy() gf_upfolded = gf_inp.copy()
isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices
dim = self.corr_shells[icrsh][3] dim = self.corr_shells[icrsh]['dim']
n_orb = self.n_orbitals[ik,isp] n_orb = self.n_orbitals[ik,isp]
projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb] projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb]
@ -391,7 +391,7 @@ class SumkDFT:
for ish in include_shells: for ish in include_shells:
for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]][4]]: for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]:
dmbool = (abs(dens_mat[ish][sp]) > threshold) # gives an index list of entries larger that threshold dmbool = (abs(dens_mat[ish][sp]) > threshold) # gives an index list of entries larger that threshold
# Determine off-diagonal entries in upper triangular part of density matrix # Determine off-diagonal entries in upper triangular part of density matrix
@ -474,8 +474,8 @@ class SumkDFT:
""" """
dens_mat = [ {} for icrsh in range(self.n_corr_shells)] dens_mat = [ {} for icrsh in range(self.n_corr_shells)]
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
for sp in self.spin_block_names[self.corr_shells[icrsh][4]]: for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
dens_mat[icrsh][sp] = numpy.zeros([self.corr_shells[icrsh][3],self.corr_shells[icrsh][3]], numpy.complex_) dens_mat[icrsh][sp] = numpy.zeros([self.corr_shells[icrsh]['dim'],self.corr_shells[icrsh]['dim']], numpy.complex_)
ikarray = numpy.array(range(self.n_k)) ikarray = numpy.array(range(self.n_k))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
@ -507,9 +507,9 @@ class SumkDFT:
MMat[isp][inu,inu] = 0.0 MMat[isp][inu,inu] = 0.0
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
for isp, sp in enumerate(self.spin_block_names[self.corr_shells[icrsh][4]]): for isp, sp in enumerate(self.spin_block_names[self.corr_shells[icrsh]['SO']]):
isp = self.spin_names_to_ind[self.corr_shells[icrsh][4]][sp] isp = self.spin_names_to_ind[self.corr_shells[icrsh]['SO']][sp]
dim = self.corr_shells[icrsh][3] dim = self.corr_shells[icrsh]['dim']
n_orb = self.n_orbitals[ik,isp] n_orb = self.n_orbitals[ik,isp]
projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb] projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb]
if method == "using_gf": if method == "using_gf":
@ -545,8 +545,8 @@ class SumkDFT:
# define matrices for inequivalent shells: # define matrices for inequivalent shells:
eff_atlevels = [ {} for ish in range(self.n_inequiv_shells) ] eff_atlevels = [ {} for ish in range(self.n_inequiv_shells) ]
for ish in range(self.n_inequiv_shells): for ish in range(self.n_inequiv_shells):
for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]][4]]: for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]:
eff_atlevels[ish][sp] = numpy.identity(self.corr_shells[self.inequiv_to_corr[ish]][3], numpy.complex_) eff_atlevels[ish][sp] = numpy.identity(self.corr_shells[self.inequiv_to_corr[ish]]['dim'], numpy.complex_)
# Chemical Potential: # Chemical Potential:
for ish in range(self.n_inequiv_shells): for ish in range(self.n_inequiv_shells):
@ -562,14 +562,14 @@ class SumkDFT:
# calculate the sum over k. Does not depend on mu, so do it only once: # calculate the sum over k. Does not depend on mu, so do it only once:
self.Hsumk = [ {} for icrsh in range(self.n_corr_shells) ] self.Hsumk = [ {} for icrsh in range(self.n_corr_shells) ]
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
for sp in self.spin_block_names[self.corr_shells[icrsh][4]]: for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
dim = self.corr_shells[icrsh][3] #*(1+self.corr_shells[icrsh][4]) dim = self.corr_shells[icrsh]['dim'] #*(1+self.corr_shells[icrsh]['SO'])
self.Hsumk[icrsh][sp] = numpy.zeros([dim,dim],numpy.complex_) self.Hsumk[icrsh][sp] = numpy.zeros([dim,dim],numpy.complex_)
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
dim = self.corr_shells[icrsh][3] dim = self.corr_shells[icrsh]['dim']
for isp, sp in enumerate(self.spin_block_names[self.corr_shells[icrsh][4]]): for isp, sp in enumerate(self.spin_block_names[self.corr_shells[icrsh]['SO']]):
isp = self.spin_names_to_ind[self.corr_shells[icrsh][4]][sp] isp = self.spin_names_to_ind[self.corr_shells[icrsh]['SO']][sp]
for ik in range(self.n_k): for ik in range(self.n_k):
n_orb = self.n_orbitals[ik,isp] n_orb = self.n_orbitals[ik,isp]
MMat = numpy.identity(n_orb, numpy.complex_) MMat = numpy.identity(n_orb, numpy.complex_)
@ -604,8 +604,8 @@ class SumkDFT:
# construct the density matrix dm_imp and double counting arrays # construct the density matrix dm_imp and double counting arrays
self.dc_imp = [ {} for icrsh in range(self.n_corr_shells)] self.dc_imp = [ {} for icrsh in range(self.n_corr_shells)]
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
dim = self.corr_shells[icrsh][3] dim = self.corr_shells[icrsh]['dim']
spn = self.spin_block_names[self.corr_shells[icrsh][4]] spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
for sp in spn: self.dc_imp[icrsh][sp] = numpy.zeros([dim,dim],numpy.float_) for sp in spn: self.dc_imp[icrsh][sp] = numpy.zeros([dim,dim],numpy.float_)
self.dc_energ = [0.0 for icrsh in range(self.n_corr_shells)] self.dc_energ = [0.0 for icrsh in range(self.n_corr_shells)]
@ -624,9 +624,9 @@ class SumkDFT:
if iorb != orb: continue # ignore this orbital if iorb != orb: continue # ignore this orbital
Ncr = {} Ncr = {}
dim = self.corr_shells[icrsh][3] #*(1+self.corr_shells[icrsh][4]) dim = self.corr_shells[icrsh]['dim'] #*(1+self.corr_shells[icrsh]['SO'])
spn = self.spin_block_names[self.corr_shells[icrsh][4]] spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
for sp in spn: for sp in spn:
self.dc_imp[icrsh][sp] = numpy.identity(dim,numpy.float_) self.dc_imp[icrsh][sp] = numpy.identity(dim,numpy.float_)
Ncr[sp] = 0.0 Ncr[sp] = 0.0
@ -637,7 +637,7 @@ class SumkDFT:
Ncrtot = 0.0 Ncrtot = 0.0
spn = self.spin_block_names[self.corr_shells[icrsh][4]] spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
for sp in spn: for sp in spn:
Ncrtot += Ncr[sp] Ncrtot += Ncr[sp]
@ -897,12 +897,12 @@ class SumkDFT:
# Check that the density matrix from projectors (DM = P Pdagger) is correct (ie matches DFT) # Check that the density matrix from projectors (DM = P Pdagger) is correct (ie matches DFT)
def check_projectors(self): def check_projectors(self):
dens_mat = [numpy.zeros([self.corr_shells[icrsh][3],self.corr_shells[icrsh][3]],numpy.complex_) dens_mat = [numpy.zeros([self.corr_shells[icrsh]['dim'],self.corr_shells[icrsh]['dim']],numpy.complex_)
for icrsh in range(self.n_corr_shells)] for icrsh in range(self.n_corr_shells)]
for ik in range(self.n_k): for ik in range(self.n_k):
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
dim = self.corr_shells[icrsh][3] dim = self.corr_shells[icrsh]['dim']
n_orb = self.n_orbitals[ik,0] n_orb = self.n_orbitals[ik,0]
projmat = self.proj_mat[ik,0,icrsh,0:dim,0:n_orb] projmat = self.proj_mat[ik,0,icrsh,0:dim,0:n_orb]
dens_mat[icrsh][:,:] += numpy.dot(projmat, projmat.transpose().conjugate()) * self.bz_weights[ik] dens_mat[icrsh][:,:] += numpy.dot(projmat, projmat.transpose().conjugate()) * self.bz_weights[ik]

32
python/sumk_dft_tools.py
View File

@ -46,7 +46,7 @@ class SumkDFTTools(SumkDFT):
gf_downfolded = gf_inp.copy() gf_downfolded = gf_inp.copy()
isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices
dim = self.shells[ish][3] dim = self.shells[ish]['dim']
n_orb = self.n_orbitals[ik,isp] n_orb = self.n_orbitals[ik,isp]
L=self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb] L=self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb]
R=self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb].conjugate().transpose() R=self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb].conjugate().transpose()
@ -158,15 +158,15 @@ class SumkDFTTools(SumkDFT):
DOSproj = [ {} for ish in range(self.n_inequiv_shells) ] DOSproj = [ {} for ish in range(self.n_inequiv_shells) ]
DOSproj_orb = [ {} for ish in range(self.n_inequiv_shells) ] DOSproj_orb = [ {} for ish in range(self.n_inequiv_shells) ]
for ish in range(self.n_inequiv_shells): for ish in range(self.n_inequiv_shells):
for bn in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]][4]]: for bn in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]:
dim = self.corr_shells[self.inequiv_to_corr[ish]][3] dim = self.corr_shells[self.inequiv_to_corr[ish]]['dim']
DOSproj[ish][bn] = numpy.zeros([n_om],numpy.float_) DOSproj[ish][bn] = numpy.zeros([n_om],numpy.float_)
DOSproj_orb[ish][bn] = numpy.zeros([n_om,dim,dim],numpy.float_) DOSproj_orb[ish][bn] = numpy.zeros([n_om,dim,dim],numpy.float_)
# init: # init:
Gloc = [] Gloc = []
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
spn = self.spin_block_names[self.corr_shells[icrsh][4]] spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
glist = lambda : [ GfReFreq(indices = inner, window = (om_min,om_max), n_points = n_om) for block,inner in self.gf_struct_sumk[icrsh]] glist = lambda : [ GfReFreq(indices = inner, window = (om_min,om_max), n_points = n_om) for block,inner in self.gf_struct_sumk[icrsh]]
Gloc.append(BlockGf(name_list = spn, block_list = glist(),make_copies=False)) Gloc.append(BlockGf(name_list = spn, block_list = glist(),make_copies=False))
for icrsh in range(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero for icrsh in range(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero
@ -214,8 +214,8 @@ class SumkDFTTools(SumkDFT):
for i in range(n_om): f.write("%s %s\n"%(om_mesh[i],DOSproj[ish][bn][i])) for i in range(n_om): f.write("%s %s\n"%(om_mesh[i],DOSproj[ish][bn][i]))
f.close() f.close()
for i in range(self.corr_shells[self.inequiv_to_corr[ish]][3]): for i in range(self.corr_shells[self.inequiv_to_corr[ish]]['dim']):
for j in range(i,self.corr_shells[self.inequiv_to_corr[ish]][3]): for j in range(i,self.corr_shells[self.inequiv_to_corr[ish]]['dim']):
Fname = 'DOS'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat' Fname = 'DOS'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat'
f=open(Fname,'w') f=open(Fname,'w')
for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOSproj_orb[ish][bn][iom,i,j])) for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOSproj_orb[ish][bn][iom,i,j]))
@ -246,7 +246,7 @@ class SumkDFTTools(SumkDFT):
mu = self.chemical_potential mu = self.chemical_potential
gf_struct_proj = [ [ (sp, range(self.shells[i][3])) for sp in self.spin_block_names[self.SO] ] for i in range(self.n_shells) ] gf_struct_proj = [ [ (sp, range(self.shells[i]['dim'])) for sp in self.spin_block_names[self.SO] ] for i in range(self.n_shells) ]
Gproj = [BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp[0].mesh)) for block,inner in gf_struct_proj[ish] ], make_copies = False ) Gproj = [BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp[0].mesh)) for block,inner in gf_struct_proj[ish] ], make_copies = False )
for ish in range(self.n_shells)] for ish in range(self.n_shells)]
for ish in range(self.n_shells): Gproj[ish].zero() for ish in range(self.n_shells): Gproj[ish].zero()
@ -262,7 +262,7 @@ class SumkDFTTools(SumkDFT):
DOSproj_orb = [ {} for ish in range(self.n_shells) ] DOSproj_orb = [ {} for ish in range(self.n_shells) ]
for ish in range(self.n_shells): for ish in range(self.n_shells):
for bn in self.spin_block_names[self.SO]: for bn in self.spin_block_names[self.SO]:
dim = self.shells[ish][3] dim = self.shells[ish]['dim']
DOSproj[ish][bn] = numpy.zeros([n_om],numpy.float_) DOSproj[ish][bn] = numpy.zeros([n_om],numpy.float_)
DOSproj_orb[ish][bn] = numpy.zeros([n_om,dim,dim],numpy.float_) DOSproj_orb[ish][bn] = numpy.zeros([n_om,dim,dim],numpy.float_)
@ -317,8 +317,8 @@ class SumkDFTTools(SumkDFT):
for i in range(n_om): f.write("%s %s\n"%(Msh[i],DOSproj[ish][bn][i])) for i in range(n_om): f.write("%s %s\n"%(Msh[i],DOSproj[ish][bn][i]))
f.close() f.close()
for i in range(self.shells[ish][3]): for i in range(self.shells[ish]['dim']):
for j in range(i,self.shells[ish][3]): for j in range(i,self.shells[ish]['dim']):
Fname = './DOScorr'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat' Fname = './DOScorr'+bn+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat'
f=open(Fname,'w') f=open(Fname,'w')
for iom in range(n_om): f.write("%s %s\n"%(Msh[iom],DOSproj_orb[ish][bn][iom,i,j])) for iom in range(n_om): f.write("%s %s\n"%(Msh[iom],DOSproj_orb[ish][bn][iom,i,j]))
@ -384,7 +384,7 @@ class SumkDFTTools(SumkDFT):
for sp in spn: Akw[sp] = numpy.zeros([self.n_k, n_om ],numpy.float_) for sp in spn: Akw[sp] = numpy.zeros([self.n_k, n_om ],numpy.float_)
else: else:
Akw = {} Akw = {}
for sp in spn: Akw[sp] = numpy.zeros([self.shells[ishell][3],self.n_k, n_om ],numpy.float_) for sp in spn: Akw[sp] = numpy.zeros([self.shells[ishell]['dim'],self.n_k, n_om ],numpy.float_)
if fermi_surface: if fermi_surface:
om_minplot = -2.0*broadening om_minplot = -2.0*broadening
@ -393,7 +393,7 @@ class SumkDFTTools(SumkDFT):
for sp in spn: Akw[sp] = numpy.zeros([self.n_k,1],numpy.float_) for sp in spn: Akw[sp] = numpy.zeros([self.n_k,1],numpy.float_)
if not ishell is None: if not ishell is None:
GFStruct_proj = [ (sp, range(self.shells[ishell][3])) for sp in spn ] GFStruct_proj = [ (sp, range(self.shells[ishell]['dim'])) for sp in spn ]
Gproj = BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp[0].mesh)) for block,inner in GFStruct_proj ], make_copies = False) Gproj = BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp[0].mesh)) for block,inner in GFStruct_proj ], make_copies = False)
Gproj.zero() Gproj.zero()
@ -427,7 +427,7 @@ class SumkDFTTools(SumkDFT):
for iom in range(n_om): for iom in range(n_om):
if (M[iom] > om_minplot) and (M[iom] < om_maxplot): if (M[iom] > om_minplot) and (M[iom] < om_maxplot):
for ish in range(self.shells[ishell][3]): for ish in range(self.shells[ishell]['dim']):
for ibn in spn: for ibn in spn:
Akw[ibn][ish,ik,iom] = Gproj[ibn].data[iom,ish,ish].imag/(-3.1415926535) Akw[ibn][ish,ik,iom] = Gproj[ibn].data[iom,ish,ish].imag/(-3.1415926535)
@ -471,7 +471,7 @@ class SumkDFTTools(SumkDFT):
else: else:
for ibn in spn: for ibn in spn:
for ish in range(self.shells[ishell][3]): for ish in range(self.shells[ishell]['dim']):
if invert_Akw: if invert_Akw:
maxAkw=Akw[ibn][ish,:,:].max() maxAkw=Akw[ibn][ish,:,:].max()
@ -505,11 +505,11 @@ class SumkDFTTools(SumkDFT):
# Density matrix in the window # Density matrix in the window
spn = self.spin_block_names[self.SO] spn = self.spin_block_names[self.SO]
ntoi = self.spin_names_to_ind[self.SO] ntoi = self.spin_names_to_ind[self.SO]
self.dens_mat_window = [ [numpy.zeros([self.shells[ish][3],self.shells[ish][3]],numpy.complex_) for ish in range(self.n_shells)] self.dens_mat_window = [ [numpy.zeros([self.shells[ish]['dim'],self.shells[ish]['dim']],numpy.complex_) for ish in range(self.n_shells)]
for isp in range(len(spn)) ] # init the density matrix for isp in range(len(spn)) ] # init the density matrix
mu = self.chemical_potential mu = self.chemical_potential
GFStruct_proj = [ [ (sp, range(self.shells[i][3])) for sp in spn ] for i in range(self.n_shells) ] GFStruct_proj = [ [ (sp, range(self.shells[i]['dim'])) for sp in spn ] for i in range(self.n_shells) ]
if hasattr(self,"Sigma_imp"): if hasattr(self,"Sigma_imp"):
Gproj = [BlockGf(name_block_generator = [ (block,GfImFreq(indices = inner, mesh = self.Sigma_imp[0].mesh)) for block,inner in GFStruct_proj[ish] ], make_copies = False) Gproj = [BlockGf(name_block_generator = [ (block,GfImFreq(indices = inner, mesh = self.Sigma_imp[0].mesh)) for block,inner in GFStruct_proj[ish] ], make_copies = False)
for ish in range(self.n_shells)] for ish in range(self.n_shells)]

6
python/symmetry.py
View File

@ -67,7 +67,7 @@ class Symmetry:
for i_symm in range(self.n_symm): for i_symm in range(self.n_symm):
for iorb in range(self.n_orbits): for iorb in range(self.n_orbits):
srch = copy.deepcopy(self.orbits[iorb]) srch = copy.deepcopy(self.orbits[iorb])
srch[0] = self.perm[i_symm][self.orbits[iorb][0]-1] srch['atom'] = self.perm[i_symm][self.orbits[iorb]['atom']-1]
self.orb_map[i_symm][iorb] = self.orbits.index(srch) self.orb_map[i_symm][iorb] = self.orbits.index(srch)
@ -90,8 +90,8 @@ class Symmetry:
for i_symm in range(self.n_symm): for i_symm in range(self.n_symm):
for iorb in range(self.n_orbits): for iorb in range(self.n_orbits):
l = self.orbits[iorb][2] # s, p, d, or f l = self.orbits[iorb]['l'] # s, p, d, or f
dim = self.orbits[iorb][3] dim = self.orbits[iorb]['dim']
jorb = self.orb_map[i_symm][iorb] jorb = self.orb_map[i_symm][iorb]
if isinstance(obj[0],BlockGf): if isinstance(obj[0],BlockGf):

4
python/trans_basis.py
View File

@ -28,7 +28,7 @@ class TransBasis:
self.SK = SK self.SK = SK
self.T = copy.deepcopy(self.SK.T[0]) self.T = copy.deepcopy(self.SK.T[0])
self.w = numpy.identity(SK.corr_shells[0][3]) self.w = numpy.identity(SK.corr_shells[0]['dim'])
def __call__(self, prop_to_be_diagonal = 'eal'): def __call__(self, prop_to_be_diagonal = 'eal'):
@ -88,7 +88,7 @@ class TransBasis:
f = open(filename,'w') f = open(filename,'w')
Tnew = self.T.conjugate() Tnew = self.T.conjugate()
dim = self.SK.corr_shells[0][3] dim = self.SK.corr_shells[0]['dim']
if self.SK.SO == 0: if self.SK.SO == 0:

66
python/update_archive.py
View File

@ -15,24 +15,37 @@ Please keep a copy of your old archive as this script is
If you encounter any problem please report it on github! If you encounter any problem please report it on github!
""" """
def det_shell_equivalence(lst): def convert_shells(shells):
corr_to_inequiv = [0 for i in range(len(lst))] shell_entries = ['atom', 'sort', 'l', 'dim']
return [ {name: int(val) for name, val in zip(shell_entries, shells[ish])} for ish in range(len(shells)) ]
def convert_corr_shells(corr_shells):
corr_shell_entries = ['atom', 'sort', 'l', 'dim', 'SO', 'irep']
return [ {name: int(val) for name, val in zip(corr_shell_entries, corr_shells[icrsh])} for icrsh in range(len(corr_shells)) ]
def det_shell_equivalence(corr_shells):
corr_to_inequiv = [0 for i in range(len(corr_shells))]
inequiv_to_corr = [0] inequiv_to_corr = [0]
n_inequiv_shells = 1 n_inequiv_shells = 1
tmp = [ lst[0][1:3] ]
if (len(lst)>1): if len(corr_shells) > 1:
for i in range(len(lst)-1): inequiv_sort = [ corr_shells[0]['sort'] ]
fnd = False inequiv_l = [ corr_shells[0]['l'] ]
for i in range(len(corr_shells)-1):
is_equiv = False
for j in range(n_inequiv_shells): for j in range(n_inequiv_shells):
if (tmp[j]==lst[i+1][1:3]): if (inequiv_sort[j]==corr_shells[i+1]['sort']) and (inequiv_l[j]==corr_shells[i+1]['l']):
fnd = True is_equiv = True
corr_to_inequiv[i+1] = j corr_to_inequiv[i+1] = j
if (fnd==False): if is_equiv==False:
corr_to_inequiv[i+1] = n_inequiv_shells corr_to_inequiv[i+1] = n_inequiv_shells
n_inequiv_shells += 1 n_inequiv_shells += 1
tmp.append( lst[i+1][1:3] ) inequiv_sort.append( corr_shells[i+1]['sort'] )
inequiv_to_corr.append(i+1) inequiv_l.append( corr_shells[i+1]['l'] )
return [n_inequiv_shells, corr_to_inequiv, inequiv_to_corr] inequiv_to_corr.append( i+1 )
return n_inequiv_shells, corr_to_inequiv, inequiv_to_corr
### Main ### ### Main ###
@ -60,13 +73,24 @@ for obj in move_to_output:
A.copy('dft_input/'+obj,'dft_output/'+obj) A.copy('dft_input/'+obj,'dft_output/'+obj)
del(A['dft_input'][obj]) del(A['dft_input'][obj])
# Update shells and corr_shells to list of dicts
shells_old = HDFArchive(filename,'r')['dft_input']['shells']
corr_shells_old = HDFArchive(filename,'r')['dft_input']['corr_shells']
shells = convert_shells(shells_old)
corr_shells = convert_corr_shells(corr_shells_old)
del(A['dft_input']['shells'])
del(A['dft_input']['corr_shells'])
A.close()
# Need to use HDFArchive for the following
HDFArchive(filename,'a')['dft_input']['shells'] = shells
HDFArchive(filename,'a')['dft_input']['corr_shells'] = corr_shells
A = h5py.File(filename)
# Add shell equivalency quantities # Add shell equivalency quantities
B = A['dft_input']
corr_shells = HDFArchive(filename,'r')['dft_input']['corr_shells']
equiv_shell_info = det_shell_equivalence(corr_shells) equiv_shell_info = det_shell_equivalence(corr_shells)
B['n_inequiv_shells'] = equiv_shell_info[0] A['dft_input']['n_inequiv_shells'] = equiv_shell_info[0]
B['corr_to_inequiv'] = equiv_shell_info[1] A['dft_input']['corr_to_inequiv'] = equiv_shell_info[1]
B['inequiv_to_corr'] = equiv_shell_info[2] A['dft_input']['inequiv_to_corr'] = equiv_shell_info[2]
# Rename variables # Rename variables
groups = ['dft_symmcorr_input','dft_symmpar_input'] groups = ['dft_symmcorr_input','dft_symmpar_input']
@ -75,7 +99,13 @@ for group in groups:
if group not in A.keys(): continue if group not in A.keys(): continue
print "Changing n_s to n_symm ..." print "Changing n_s to n_symm ..."
A[group].move('n_s','n_symm') A[group].move('n_s','n_symm')
# Convert orbits to list of dicts
orbits_old = HDFArchive(filename,'r')[group]['orbits']
orbits = convert_corr_shells(orbits_old)
del(A[group]['orbits'])
A.close()
HDFArchive(filename,'a')[group]['orbits'] = orbits
A = h5py.File(filename)
A.close() A.close()
# Repack to reclaim disk space # Repack to reclaim disk space

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test/SrVO3.h5
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test/hk_convert.output.h5
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8
test/srvo3_Gloc.py
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@ -31,10 +31,10 @@ beta = 40
# Init the SumK class # Init the SumK class
SK=SumkDFT(hdf_file='SrVO3.h5',use_dft_blocks=True) SK=SumkDFT(hdf_file='SrVO3.h5',use_dft_blocks=True)
num_orbitals = SK.corr_shells[0][3] num_orbitals = SK.corr_shells[0]['dim']
l = SK.corr_shells[0][2] l = SK.corr_shells[0]['l']
spin_names = ["up","down"] spin_names = ['up','down']
orb_names = ["%s"%i for i in range(num_orbitals)] orb_names = ['%s'%i for i in range(num_orbitals)]
orb_hybridized = False orb_hybridized = False
S = Solver(beta=beta, gf_struct=set_operator_structure(spin_names,orb_names,orb_hybridized)) S = Solver(beta=beta, gf_struct=set_operator_structure(spin_names,orb_names,orb_hybridized))

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test/wien2k_convert.output.h5
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