LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-01-03 18:16:03 +01:00
Code Issues Releases Wiki Activity

Small bugfixes

Browse Source
This commit is contained in:
mmerkel 2020-08-13 14:46:18 +02:00 committed by Alexander Hampel
parent 4ebfd15803
commit 52d2159c18
2 changed files with 3 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
python/triqs_dft_tools/converters/wannier90.py
View File

@ -51,8 +51,7 @@ from h5 import *
from .converter_tools import *
from itertools import product
import os.path
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
class Wannier90Converter(ConverterTools):
"""
@ -61,7 +60,7 @@ class Wannier90Converter(ConverterTools):
def __init__(self, seedname, hdf_filename=None, dft_subgrp='dft_input',
symmcorr_subgrp='dft_symmcorr_input', repacking=False,
rot_mat_type = 'hloc_diag'):
rot_mat_type='hloc_diag'):
"""
Initialise the class.

2
test/python/w90_convert.py
View File

@ -26,7 +26,7 @@ from h5 import *
from triqs.utility.h5diff import h5diff
import triqs.utility.mpi as mpi
Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert.out.h5')
Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert.out.h5', rot_mat_type='wannier')
Converter.convert_dft_input()