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Code Issues Releases Wiki Activity

Converters clean up, new subgroup names

Browse Source 
* Provided script update_archive.py to convert old h5 archives.
* Fixed all tests
This commit is contained in:
Priyanka Seth 2014-11-03 14:47:55 +01:00
parent 4ae17571a9
commit 8bbbe81c7d
14 changed files with 127 additions and 96 deletions
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2
doc/LDADMFTmain.rst
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@ -27,7 +27,7 @@ The only necessary parameter is the filename of the hdf5 archive. In addition, t
* `use_lda_blocks`: If true, the structure of the density matrix is analysed at initialisation, and non-zero matrix elements
are identified. The DMFT calculation is then restricted to these matrix elements, yielding a more efficient solution of the
local interaction problem. Degeneracies in orbital and spin space are also identified and stored for later use. The default value is `False`.
* `lda_data`, `symm_corr_data`, `par_proj_data`, `symm_par_data`, `bands_data`: These string variables define the subgroups in the hdf5 arxive,
* `lda_data`, `symmcorr_data`, `parproj_data`, `symmpar_data`, `bands_data`: These string variables define the subgroups in the hdf5 arxive,
where the corresponding information is stored. The default values are consistent with those in :ref:`interfacetowien`.
At initialisation, the necessary data is read from the hdf5 file. If a calculation is restarted based on a previous hdf5 file, information on

12
doc/interface.rst
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@ -35,9 +35,9 @@ There are three optional parameters to the Constructor:
* `lda_subgrp`: We store all data in subgroups of the hdf5 arxive. For the main data
that is needed for the DMFT loop, we use the subgroup specified by this optional parameter.
The default value `SumK_LDA` is used as the subgroup name.
* `symm_subgrp`: In this subgroup we store all the data for applying the symmetry
operations in the DMFT loop. The default value is `SymmCorr`.
The default value `lda_input` is used as the subgroup name.
* `symmcorr_subgrp`: In this subgroup we store all the data for applying the symmetry
operations in the DMFT loop. The default value is `lda_symmcorr_input`.
* `repacking`: If true, and the hdf5 file already exists, the system command :program:`h5repack`
is invoked. This command ensures a minimal file size of the hdf5
file. The default value is `False`. If you wish to use this, ensure
@ -70,8 +70,8 @@ of :program:`Wien2k`, you have to use::
This reads the files :file:`material_of_interest.parproj` and :file:`material_of_interest.sympar`.
Again, there are two optional parameters
* `par_proj_subgrp`: The subgroup for partial projectors data. The default value is `SumK_LDA_ParProj`.
* `symm_par_subgrp`: The subgroup for symmetry operations data. The default value is `SymmPar`.
* `parproj_subgrp`: The subgroup for partial projectors data. The default value is `lda_parproj_input`.
* `symmpar_subgrp`: The subgroup for symmetry operations data. The default value is `lda_symmpar_input`.
Another routine of the class allows to read the input for plotting the momentum-resolved
spectral function. It is done by::
@ -79,7 +79,7 @@ spectral function. It is done by::
Converter.convert_bands_input()
The optional parameter that controls where the data is stored is `bands_subgrp`,
with the default value `SumK_LDA_Bands`.
with the default value `lda_bands_input`.
After having converted this input, you can further proceed with the :ref:`analysis`.

2
doc/reference/h5structure.rst
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@ -11,7 +11,7 @@ hdf5 data format
In order to be used with the DMFT routines, the following data needs to be provided in the hdf5 file. It contains a lot of information in order to perform DMFT calculations for all kinds of situations, e.g. d-p Hamiltonians, more than one correlated atomic shell, or using symmetry operations for the k-summation. We store all data in subgroups of the hdf5 arxive:
:program:`Main data`: There needs to be one subgroup for the main data of the calculation. The default name of this group is `SumK_LDA`. Its contents are
:program:`Main data`: There needs to be one subgroup for the main data of the calculation. The default name of this group is `lda_input`. Its contents are
* `energy_unit`, numpy.float. The unit of energy used for the calculation

26
python/TODOFIX
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@ -9,6 +9,32 @@ Changed the following:
* Gupf -> G_upfold
* read_symmetry_input -> convert_symmetry_input
**********
* changed default h5 subgroup names
SumK_LDA -> dft_input
dft_band_input
SymmCorr -> dft_symmcorr_input
SumK_LDA_ParProj -> dft_parproj_input
SymmPar -> dft_symmpar_input
def __init__(self, filename, lda_subgrp = 'SumK_LDA', symm_subgrp = 'SymmCorr', repacking = False):
-->
def __init__(self, filename, lda_subgrp = 'dft_input', symm_subgrp = 'dft_symm_input', repacking = False):
declare all groupnames in init
symm_subgrp -> symmcorr_subgrp
symm_par_subgrp -> symmpar_subgrp
par_proj_subgrp -> parproj_subgrp
symm_data -> symmcorr_data
par_proj_data -> parproj_data
symm_par_data -> symmpar_data
**********
* moved find_dc, find_mu_nonint, check_projectors, sorts_of_atoms,
number_of_atoms to end, not to be documented.
* replaced all instances of

16
python/converters/hk_converter.py
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@ -43,7 +43,7 @@ class HkConverter:
Conversion from general H(k) file to an hdf5 file that can be used as input for the SumK_LDA class.
"""
def __init__(self, hk_file, hdf_file, lda_subgrp = 'SumK_LDA', symm_subgrp = 'SymmCorr', repacking = False):
def __init__(self, hk_file, hdf_file, lda_subgrp = 'lda_input', symmcorr_subgrp = 'lda_symmcorr_input', repacking = False):
"""
Init of the class.
on.
@ -53,7 +53,7 @@ class HkConverter:
self.hdf_file = hdf_file
self.lda_file = hk_file
self.lda_subgrp = lda_subgrp
self.symm_subgrp = symm_subgrp
self.symmcorr_subgrp = symmcorr_subgrp
# Checks if h5 file is there and repacks it if wanted:
import os.path
@ -61,13 +61,11 @@ class HkConverter:
self.__repack()
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
"""
# Read and write only on the master node
if not (mpi.is_master_node()): return
mpi.report("Reading input from %s..."%self.lda_file)
@ -121,11 +119,9 @@ class HkConverter:
[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]])
# Spin blocks to be read:
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!
n_orb = sum([ shells[ish][3] for ish in range(n_shells) ])
n_orbitals = numpy.ones([n_k,n_spin_blocs],numpy.int) * n_orb
@ -133,7 +129,6 @@ class HkConverter:
# 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_)
# Read the projectors from the file:
for ik in xrange(n_k):
for icrsh in range(n_corr_shells):
@ -151,8 +146,6 @@ class HkConverter:
proj_mat[ik,isp,icrsh,0:no,offset:offset+no] = numpy.identity(no)
# 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_)
@ -209,12 +202,9 @@ class HkConverter:
R.close()
#-----------------------------------------
# Store the input into HDF5:
# Save to the HDF5:
ar = HDFArchive(self.hdf_file,'a')
if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping']

88
python/converters/wien2k_converter.py
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@ -42,20 +42,25 @@ class Wien2kConverter:
Conversion from Wien2k output to an hdf5 file that can be used as input for the SumkLDA class.
"""
def __init__(self, filename, lda_subgrp = 'SumK_LDA', symm_subgrp = 'SymmCorr', repacking = False):
def __init__(self, filename, lda_subgrp = 'lda_input', symmcorr_subgrp = 'lda_symmcorr_input',
parproj_subgrp='lda_parproj_input', symmpar_subgrp='lda_symmpar_input',
bands_subgrp = 'lda_bands_input', repacking = False):
"""
Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on.
"""
assert type(filename)==StringType,"LDA_file must be a filename"
assert type(filename)==StringType, "Please provide the LDA files' base name as a string."
self.hdf_file = filename+'.h5'
self.lda_file = filename+'.ctqmcout'
self.symm_file = filename+'.symqmc'
self.symmcorr_file = filename+'.symqmc'
self.parproj_file = filename+'.parproj'
self.symmpar_file = filename+'.sympar'
self.band_file = filename+'.outband'
self.lda_subgrp = lda_subgrp
self.symm_subgrp = symm_subgrp
self.symmcorr_subgrp = symmcorr_subgrp
self.parproj_subgrp = parproj_subgrp
self.symmpar_subgrp = symmpar_subgrp
self.bands_subgrp = bands_subgrp
# Checks if h5 file is there and repacks it if wanted:
import os.path
@ -69,7 +74,6 @@ class Wien2kConverter:
Reads the input files, and stores the data in the HDFfile
"""
# Read and write only on the master node
if not (mpi.is_master_node()): return
mpi.report("Reading input from %s..."%self.lda_file)
@ -96,7 +100,7 @@ class Wien2kConverter:
# now read the information about the shells:
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
self.inequiv_shells(corr_shells) # determine the number of inequivalent correlated shells, has to be known for further reading...
self.inequiv_shells(corr_shells) # determine the number of inequivalent correlated shells, needed for further reading
use_rotations = 1
rot_mat = [numpy.identity(corr_shells[icrsh][3],numpy.complex_) for icrsh in xrange(n_corr_shells)]
@ -115,8 +119,6 @@ class Wien2kConverter:
if (SP==1): # read time inversion flag:
rot_mat_time_inv[icrsh] = int(R.next())
# Read here the info for the transformation of the basis:
n_reps = [1 for i in range(self.n_inequiv_corr_shells)]
dim_reps = [0 for i in range(self.n_inequiv_corr_shells)]
@ -139,22 +141,18 @@ class Wien2kConverter:
for j in xrange(lmax):
T[icrsh][i,j] += 1j * R.next()
# Spin blocks to be read:
n_spin_blocs = SP + 1 - SO
# read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k,n_spin_blocs],numpy.int)
for isp in range(n_spin_blocs):
for ik in xrange(n_k):
n_orbitals[ik,isp] = int(R.next())
# 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_)
# Read the projectors from the file:
for ik in xrange(n_k):
for icrsh in range(n_corr_shells):
@ -170,7 +168,6 @@ class Wien2kConverter:
for j in xrange(n_orbitals[ik][isp]):
proj_mat[ik,isp,icrsh,i,j] += 1j * R.next()
# 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_)
@ -183,7 +180,7 @@ class Wien2kConverter:
bz_weights[:] /= sm
# Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!!
# we use now the convention of a DIAGONAL Hamiltonian -- convention for Wien2K.
for isp in range(n_spin_blocs):
for ik in xrange(n_k) :
no = n_orbitals[ik,isp]
@ -197,36 +194,29 @@ class Wien2kConverter:
raise "Wien2k_converter : reading file lda_file failed!"
R.close()
# Reading done!
#-----------------------------------------
# Store the input into HDF5:
# Save it to the HDF:
ar = HDFArchive(self.hdf_file,'a')
if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!
things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping']
for it in things_to_save: ar[self.lda_subgrp][it] = locals()[it]
del ar
# Symmetries are used,
# Now do the symmetries for correlated orbitals:
self.convert_symmetry_input(orbits=corr_shells,symm_file=self.symm_file,symm_subgrp=self.symm_subgrp,SO=SO,SP=SP)
# Symmetries are used, so now convert symmetry information for *correlated* orbitals:
self.convert_symmetry_input(orbits=corr_shells,symm_file=self.symmcorr_file,symm_subgrp=self.symmcorr_subgrp,SO=self.SO,SP=self.SP)
def convert_parproj_input(self, par_proj_subgrp='SumK_LDA_ParProj', symm_par_subgrp='SymmPar'):
def convert_parproj_input(self):
"""
Reads the input for the partial charges projectors from case.parproj, and stores it in the symm_par_subgrp
Reads the input for the partial charges projectors from case.parproj, and stores it in the symmpar_subgrp
group in the HDF5.
"""
if not (mpi.is_master_node()): return
self.par_proj_subgrp = par_proj_subgrp
self.symm_par_subgrp = symm_par_subgrp
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)]
@ -247,8 +237,8 @@ class Wien2kConverter:
# read first the projectors for this orbital:
for ik in xrange(self.n_k):
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 j in xrange(self.n_orbitals[ik][isp]):
proj_mat_pc[ik,isp,ish,ir,i,j] = R.next()
@ -278,37 +268,31 @@ class Wien2kConverter:
for j in xrange(self.shells[ish][3]):
rot_mat_all[ish][i,j] += 1j * R.next()
#print Dens_Mat_below[0][ish],Dens_Mat_below[1][ish]
if (self.SP):
rot_mat_all_time_inv[ish] = int(R.next())
R.close()
# Reading done!
#-----------------------------------------
# Store the input into HDF5:
# Save it to the HDF:
ar = HDFArchive(self.hdf_file,'a')
if not (self.par_proj_subgrp in ar): ar.create_group(self.par_proj_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
if not (self.parproj_subgrp in ar): ar.create_group(self.parproj_subgrp)
# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!
things_to_save = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
for it in things_to_save: ar[self.par_proj_subgrp][it] = locals()[it]
for it in things_to_save: ar[self.parproj_subgrp][it] = locals()[it]
del ar
# Symmetries are used,
# Now do the symmetries for all orbitals:
self.convert_symmetry_input(orbits=self.shells,symm_file=self.symmpar_file,symm_subgrp=self.symm_par_subgrp,SO=self.SO,SP=self.SP)
# Symmetries are used, so now convert symmetry information for *all* orbitals:
self.convert_symmetry_input(orbits=self.shells,symm_file=self.symmpar_file,symm_subgrp=self.symmpar_subgrp,SO=self.SO,SP=self.SP)
def convert_bands_input(self, bands_subgrp = 'SumK_LDA_Bands'):
def convert_bands_input(self):
"""
Converts the input for momentum resolved spectral functions, and stores it in bands_subgrp in the
HDF5.
"""
if not (mpi.is_master_node()): return
self.bands_subgrp = bands_subgrp
mpi.report("Reading bands input from %s..."%self.band_file)
R = read_fortran_file(self.band_file)
@ -375,15 +359,12 @@ class Wien2kConverter:
raise "Wien2k_converter : reading file band_file failed!"
R.close()
# reading done!
# Reading done!
#-----------------------------------------
# Store the input into HDF5:
# Save it to the HDF:
ar = HDFArchive(self.hdf_file,'a')
if not (self.bands_subgrp in ar): ar.create_group(self.bands_subgrp)
# The subgroup containing the data. If it does not exist, it is created.
# If it exists, the data is overwritten!!!
# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!
things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
for it in things_to_save: ar[self.bands_subgrp][it] = locals()[it]
del ar
@ -396,7 +377,6 @@ class Wien2kConverter:
"""
if not (mpi.is_master_node()): return
mpi.report("Reading symmetry input from %s..."%symm_file)
n_orbits = len(orbits)
@ -443,6 +423,7 @@ class Wien2kConverter:
raise "Wien2k_converter : reading file symm_file failed!"
R.close()
# Reading done!
# Save it to the HDF:
ar=HDFArchive(self.hdf_file,'a')
@ -461,14 +442,13 @@ class Wien2kConverter:
import subprocess
if not (mpi.is_master_node()): return
mpi.report("Repacking the file %s"%self.hdf_file)
retcode = subprocess.call(["h5repack","-i%s"%self.hdf_file, "-otemphgfrt.h5"])
if (retcode!=0):
return_code = subprocess.call(["h5repack", "-i %s"%self.hdf_file, "-o temphgfrt.h5"])
if (return_code != 0):
mpi.report("h5repack failed!")
else:
subprocess.call(["mv","-f","temphgfrt.h5","%s"%self.hdf_file])
subprocess.call(["mv", "-f", "temphgfrt.h5", "%s"%self.hdf_file])

12
python/sumk_lda.py
View File

@ -32,8 +32,8 @@ class SumkLDA:
"""This class provides a general SumK method for combining ab-initio code and pytriqs."""
def __init__(self, hdf_file, mu = 0.0, h_field = 0.0, use_lda_blocks = False, lda_data = 'SumK_LDA', symm_corr_data = 'SymmCorr',
par_proj_data = 'SumK_LDA_ParProj', symm_par_data = 'SymmPar', bands_data = 'SumK_LDA_Bands'):
def __init__(self, hdf_file, mu = 0.0, h_field = 0.0, use_lda_blocks = False, lda_data = 'lda_input', symmcorr_data = 'lda_symmcorr_input',
parproj_data = 'lda_parproj_input', symmpar_data = 'lda_symmpar_input', bands_data = 'lda_bands_input'):
"""
Initialises the class from data previously stored into an HDF5
"""
@ -43,10 +43,10 @@ class SumkLDA:
else:
self.hdf_file = hdf_file
self.lda_data = lda_data
self.par_proj_data = par_proj_data
self.symmcorr_data = symmcorr_data
self.parproj_data = parproj_data
self.symmpar_data = symmpar_data
self.bands_data = bands_data
self.symm_par_data = symm_par_data
self.symm_corr_data = symm_corr_data
self.block_names = [ ['up','down'], ['ud'] ]
self.n_spin_blocks_gf = [2,1]
self.G_upfold = None
@ -105,7 +105,7 @@ class SumkLDA:
if self.symm_op:
#mpi.report("Do the init for symm:")
self.Symm_corr = Symmetry(hdf_file,subgroup=self.symm_corr_data)
self.Symm_corr = Symmetry(hdf_file,subgroup=self.symmcorr_data)
# Analyse the block structure and determine the smallest blocs, if desired
if (use_lda_blocks): dm=self.analyse_BS()

26
python/sumk_lda_tools.py
View File

@ -44,13 +44,13 @@ class SumkLDATools(SumkLDA):
"""Extends the SumkLDA class with some tools for analysing the data."""
def __init__(self, hdf_file, mu = 0.0, h_field = 0.0, use_lda_blocks = False, lda_data = 'SumK_LDA', symm_corr_data = 'SymmCorr',
par_proj_data = 'SumK_LDA_ParProj', symm_par_data = 'SymmPar', bands_data = 'SumK_LDA_Bands'):
def __init__(self, hdf_file, mu = 0.0, h_field = 0.0, use_lda_blocks = False, lda_data = 'lda_input', symmcorr_data = 'lda_symmcorr_input',
parproj_data = 'lda_parproj_input', symmpar_data = 'lda_symmpar_input', bands_data = 'lda_bands_input'):
self.G_upfold_refreq = None
SumkLDA.__init__(self,hdf_file=hdf_file,mu=mu,h_field=h_field,use_lda_blocks=use_lda_blocks,lda_data=lda_data,
symm_corr_data=symm_corr_data,par_proj_data=par_proj_data,symm_par_data=symm_par_data,
bands_data=bands_data)
SumkLDA.__init__(self, hdf_file=hdf_file, mu=mu, h_field=h_field, use_lda_blocks=use_lda_blocks,
lda_data=lda_data, symmcorr_data=symmcorr_data, parproj_data=parproj_data,
symmpar_data=symmpar_data, bands_data=bands_data)
def downfold_pc(self,ik,ir,ish,sig,gf_to_downfold,gf_inp):
@ -237,13 +237,13 @@ class SumkLDATools(SumkLDA):
def read_par_proj_input_from_hdf(self):
def read_parproj_input_from_hdf(self):
"""
Reads the data for the partial projectors from the HDF file
"""
things_to_read = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
read_value = self.read_input_from_hdf(subgrp=self.par_proj_data,things_to_read = things_to_read)
read_value = self.read_input_from_hdf(subgrp=self.parproj_data,things_to_read = things_to_read)
return read_value
@ -254,10 +254,10 @@ class SumkLDATools(SumkLDA):
assert hasattr(self,"Sigma_imp"), "Set Sigma First!!"
#things_to_read = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
#read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data, things_to_read=things_to_read)
read_value = self.read_par_proj_input_from_hdf()
#read_value = self.read_input_from_HDF(SubGrp=self.parproj_data, things_to_read=things_to_read)
read_value = self.read_parproj_input_from_hdf()
if not read_value: return read_value
if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symm_par_data)
if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symmpar_data)
mu = self.chemical_potential
@ -515,10 +515,10 @@ class SumkLDATools(SumkLDA):
#things_to_read = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
#read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data,things_to_read=things_to_read)
read_value = self.read_par_proj_input_from_hdf()
#read_value = self.read_input_from_HDF(SubGrp=self.parproj_data,things_to_read=things_to_read)
read_value = self.read_parproj_input_from_hdf()
if not read_value: return read_value
if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symm_par_data)
if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symmpar_data)
# Density matrix in the window
bln = self.block_names[self.SO]

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@ -0,0 +1,35 @@
import h5py
import sys
import numpy
import subprocess
if len(sys.argv) < 2:
print "Usage: python update_archive.py old_archive"
sys.exit()
print """
This script is an attempt to update your archive to TRIQS 1.2.
Please keep a copy of your old archive as this script is
** not guaranteed ** to work for your archive.
If you encounter any problem please report it on github!
"""
filename = sys.argv[1]
A = h5py.File(filename)
old_to_new = {'SumK_LDA':'lda_input', 'SumK_LDA_ParProj':'lda_parproj_input',
'SymmCorr':'lda_symmcorr_input', 'SymmPar':'lda_symmpar_input', 'SumK_LDA_Bands':'lda_bands_input'}
for old, new in old_to_new.iteritems():
if old not in A.keys(): continue
print "Changing %s to %s ..."%(old, new)
A.copy(old,new)
del(A[old])
A.close()
# Repack to reclaim disk space
retcode = subprocess.call(["h5repack","-i%s"%filename, "-otemphgfrt.h5"])
if retcode != 0:
print "h5repack failed!"
else:
subprocess.call(["mv","-f","temphgfrt.h5","%s"%filename])

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