* remove inequiv_shells from sumk_dft, modify update_archive scripts ========================== Substitutions: * <<= --> << * retval -> read_value * Gupf -> G_upfold * read_symmetry_input -> convert_symmetry_input * Symm_corr -> symmcorr * gf_struct_corr -> gf_struct_sumk * n_s -> n_symm internal substitutions: Symm_par --> symmpar sig -> bname names_to_ind -> spin_names_to_ind n_spin_blocks_gf -> n_spin_blocks block_names -> spin_block_names a_list -> block_ind_list a,al -> block,inner shellmap -> corr_to_inequiv invshellmap -> inequiv_to_corr n_inequiv_corr_shells -> n_inequiv_shells ********** * 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, dft_subgrp = 'SumK_LDA', symm_subgrp = 'SymmCorr', repacking = False): --> def __init__(self, filename, dft_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 ********** * separated read_fortran_file, __repack, inequiv_shells into new converter_tools class from which hk and wien converters are derived * truncated write loops in calc_density_correction * moved find_dc, find_mu_nonint, check_projectors, sorts_of_atoms, number_of_atoms to end, not to be documented. * replaced all instances of exec "self.%s = mpi.bcast(self.%s)"%(it,it) with setattr(self,it,mpi.bcast(getattr(self,it)) * replaced long archive saves in converters by setattr construction * removed G_upfolded_id -- looked redundant * write corr_to_inequiv, inequiv_to_corr, n_inequiv_shells (shellmap, invshellmap, n_inequiv_corr_shells) in converter * merge simple_point_dens_mat and density_gf into a single function density_matrix