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dft_tools/python/TODOFIX

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2014-11-18 11:30:26 +01:00
* remove inequiv_shells from sumk_dft, modify update_archive scripts
2014-10-31 18:52:32 +01:00
==========================
Substitutions:
2014-10-31 18:52:32 +01:00
* <<= --> <<
* 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
2014-10-31 18:52:32 +01:00
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
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def __init__(self, filename, dft_subgrp = 'SumK_LDA', symm_subgrp = 'SymmCorr', repacking = False):
-->
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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
2014-10-31 18:52:32 +01:00
* 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