mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 20:34:38 +01:00
3122ab2a83
Added: substantial speed-up using MPI for Fourier transform option to add a local spin-orbit term to t2g local Hamiltonian. writing dft_fermi_energy to group 'dft_misc_input' writing kpt_basis to group 'dft_input' if bloch_basis=True writing kpts_cart to group 'dft_misc_input' if bloch_basis=True Minor bugfixes: bug can be caused by rounding of outer window limits if bloch_basis and disentangle =True, made error message clearer
44 lines
1.6 KiB
Python
44 lines
1.6 KiB
Python
|
|
################################################################################
|
|
#
|
|
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
#
|
|
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
|
|
#
|
|
# TRIQS is free software: you can redistribute it and/or modify it under the
|
|
# terms of the GNU General Public License as published by the Free Software
|
|
# Foundation, either version 3 of the License, or (at your option) any later
|
|
# version.
|
|
#
|
|
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
|
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
|
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
|
# details.
|
|
#
|
|
# You should have received a copy of the GNU General Public License along with
|
|
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
|
#
|
|
################################################################################
|
|
|
|
|
|
from triqs_dft_tools.converters import *
|
|
from h5 import *
|
|
from triqs.utility.h5diff import h5diff
|
|
import triqs.utility.mpi as mpi
|
|
|
|
# test rot_mat_type='hloc_diag'
|
|
Converter = Wannier90Converter(seedname='LaVO3-Pbnm',hdf_filename='w90_convert_hloc_diag.out.h5', rot_mat_type='hloc_diag')
|
|
|
|
Converter.convert_dft_input()
|
|
|
|
if mpi.is_master_node():
|
|
h5diff("w90_convert_hloc_diag.out.h5","w90_convert_hloc_diag.ref.h5")
|
|
|
|
# test rot_mat_type='wannier'
|
|
Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert_wannier.out.h5', rot_mat_type='wannier')
|
|
|
|
Converter.convert_dft_input()
|
|
|
|
if mpi.is_master_node():
|
|
h5diff("w90_convert_wannier.out.h5","w90_convert_wannier.ref.h5")
|