mirror of
https://github.com/triqs/dft_tools
synced 2024-07-07 20:06:00 +02:00
56 lines
1.6 KiB
Plaintext
56 lines
1.6 KiB
Plaintext
* remove inequiv_shells from sumk_lda, modify update_archive scripts
|
|
|
|
==========================
|
|
Substitutions:
|
|
* <<= --> <<
|
|
* retval -> read_value
|
|
* Gupf -> G_upfold
|
|
* read_symmetry_input -> convert_symmetry_input
|
|
* Symm_corr -> symmcorr
|
|
|
|
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
|
|
|
|
**********
|
|
* 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
|
|
|
|
**********
|
|
* 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
|