mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 04:13:47 +01:00
8d44e5ce91
* updated update_archive.py script to move output elements out * added clear_lda_output.py script to restore state of converter generated h5
47 lines
1.1 KiB
Plaintext
47 lines
1.1 KiB
Plaintext
* realfreq --> w?
|
|
* matsubara --> iw?
|
|
|
|
|
|
Changed the following:
|
|
|
|
* <<= --> <<
|
|
* retval -> read_value
|
|
* Gupf -> G_upfold
|
|
* read_symmetry_input -> convert_symmetry_input
|
|
* Symm_corr -> symmcorr
|
|
|
|
**********
|
|
* 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
|
|
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
|