From 8bbbe81c7d28a1542076e7ebd877e16386233a86 Mon Sep 17 00:00:00 2001 From: Priyanka Seth Date: Mon, 3 Nov 2014 14:47:55 +0100 Subject: [PATCH] Converters clean up, new subgroup names * Provided script update_archive.py to convert old h5 archives. * Fixed all tests --- doc/LDADMFTmain.rst | 2 +- doc/interface.rst | 12 ++-- doc/reference/h5structure.rst | 2 +- python/TODOFIX | 26 ++++++++ python/converters/hk_converter.py | 20 ++---- python/converters/wien2k_converter.py | 88 ++++++++++---------------- python/sumk_lda.py | 12 ++-- python/sumk_lda_tools.py | 26 ++++---- python/update_archive.py | 35 ++++++++++ test/SrVO3.h5 | Bin 697656 -> 532760 bytes test/hk_convert.output.h5 | Bin 33968 -> 29336 bytes test/srvo3_Gloc.output.h5 | Bin 159280 -> 150080 bytes test/sumklda_basic.output.h5 | Bin 11536 -> 11312 bytes test/wien2k_convert.output.h5 | Bin 630112 -> 528008 bytes 14 files changed, 127 insertions(+), 96 deletions(-) create mode 100644 python/update_archive.py diff --git a/doc/LDADMFTmain.rst b/doc/LDADMFTmain.rst index 65f2f7bd..a9e4a8bd 100644 --- a/doc/LDADMFTmain.rst +++ b/doc/LDADMFTmain.rst @@ -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 diff --git a/doc/interface.rst b/doc/interface.rst index 256ad789..3e7927aa 100644 --- a/doc/interface.rst +++ b/doc/interface.rst @@ -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`. diff --git a/doc/reference/h5structure.rst b/doc/reference/h5structure.rst index b85088f1..3c82d7d2 100644 --- a/doc/reference/h5structure.rst +++ b/doc/reference/h5structure.rst @@ -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 diff --git a/python/TODOFIX b/python/TODOFIX index 7d9fb723..8c5c6178 100644 --- a/python/TODOFIX +++ b/python/TODOFIX @@ -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 diff --git a/python/converters/hk_converter.py b/python/converters/hk_converter.py index da57da41..b432aa60 100644 --- a/python/converters/hk_converter.py +++ b/python/converters/hk_converter.py @@ -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. @@ -53,20 +53,18 @@ 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 if (os.path.exists(self.hdf_file) and repacking): 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 @@ -121,10 +119,8 @@ 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) ]) @@ -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_) @@ -208,13 +201,10 @@ class HkConverter: raise "HK Converter : reading file lda_file failed!" 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'] diff --git a/python/converters/wien2k_converter.py b/python/converters/wien2k_converter.py index 627192cd..47e65cc1 100644 --- a/python/converters/wien2k_converter.py +++ b/python/converters/wien2k_converter.py @@ -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)] @@ -138,23 +140,19 @@ class Wien2kConverter: for i in xrange(lmax): 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): @@ -169,7 +167,6 @@ class Wien2kConverter: for i in xrange(no): 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 @@ -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 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]) diff --git a/python/sumk_lda.py b/python/sumk_lda.py index c8927847..865f9959 100644 --- a/python/sumk_lda.py +++ b/python/sumk_lda.py @@ -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() diff --git a/python/sumk_lda_tools.py b/python/sumk_lda_tools.py index af01e53d..db3e444d 100644 --- a/python/sumk_lda_tools.py +++ b/python/sumk_lda_tools.py @@ -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] diff --git a/python/update_archive.py b/python/update_archive.py new file mode 100644 index 00000000..5d911893 --- /dev/null +++ b/python/update_archive.py @@ -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]) diff --git a/test/SrVO3.h5 b/test/SrVO3.h5 index d82e165ef94097c4e3fb126611d5d231a739dc74..5228afbd055b8528797236366a1715b9cafcb9bb 100644 GIT binary patch literal 532760 zcmeEP30zH0+`dstqAZcnLdYIc;bbl0Z->*3{^Pgv)`7bkbwtIJ~Dyj747v-n5efaoj+%zHL 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