mirror of
https://github.com/triqs/dft_tools
synced 2024-06-22 21:22:23 +02:00
62 lines
1.9 KiB
Plaintext
62 lines
1.9 KiB
Plaintext
* remove inequiv_shells from sumk_dft, modify update_archive scripts
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==========================
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Substitutions:
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* <<= --> <<
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* retval -> read_value
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* Gupf -> G_upfold
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* read_symmetry_input -> convert_symmetry_input
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* Symm_corr -> symmcorr
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* gf_struct_corr -> gf_struct_sumk
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* n_s -> n_symm
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internal substitutions:
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Symm_par --> symmpar
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sig -> bname
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names_to_ind -> spin_names_to_ind
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n_spin_blocks_gf -> n_spin_blocks
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block_names -> spin_block_names
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a_list -> block_ind_list
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a,al -> block,inner
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shellmap -> corr_to_inequiv
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invshellmap -> inequiv_to_corr
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n_inequiv_corr_shells -> n_inequiv_shells
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**********
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* changed default h5 subgroup names
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SumK_LDA -> dft_input
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dft_band_input
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SymmCorr -> dft_symmcorr_input
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SumK_LDA_ParProj -> dft_parproj_input
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SymmPar -> dft_symmpar_input
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def __init__(self, filename, dft_subgrp = 'SumK_LDA', symm_subgrp = 'SymmCorr', repacking = False):
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-->
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def __init__(self, filename, dft_subgrp = 'dft_input', symm_subgrp = 'dft_symm_input', repacking = False):
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declare all groupnames in init
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symm_subgrp -> symmcorr_subgrp
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symm_par_subgrp -> symmpar_subgrp
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par_proj_subgrp -> parproj_subgrp
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symm_data -> symmcorr_data
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par_proj_data -> parproj_data
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symm_par_data -> symmpar_data
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**********
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* separated read_fortran_file, __repack, inequiv_shells into new converter_tools class from which hk and wien converters are derived
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* truncated write loops in calc_density_correction
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* moved find_dc, find_mu_nonint, check_projectors, sorts_of_atoms,
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number_of_atoms to end, not to be documented.
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* replaced all instances of
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exec "self.%s = mpi.bcast(self.%s)"%(it,it)
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with
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setattr(self,it,mpi.bcast(getattr(self,it))
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* replaced long archive saves in converters by setattr construction
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* removed G_upfolded_id -- looked redundant
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* write corr_to_inequiv, inequiv_to_corr, n_inequiv_shells (shellmap, invshellmap, n_inequiv_corr_shells) in converter
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* merge simple_point_dens_mat and density_gf into a single function density_matrix
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