mirror of
https://github.com/triqs/dft_tools
synced 2024-07-17 08:30:35 +02:00
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
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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from triqs_dft_tools.converters import *
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from h5 import *
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from triqs.utility.h5diff import h5diff
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import triqs.utility.mpi as mpi
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# test rot_mat_type='hloc_diag'
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Converter = Wannier90Converter(seedname='LaVO3-Pbnm',hdf_filename='w90_convert_hloc_diag.out.h5', rot_mat_type='hloc_diag')
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Converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff("w90_convert_hloc_diag.out.h5","w90_convert_hloc_diag.ref.h5")
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# test rot_mat_type='wannier'
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Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert_wannier.out.h5', rot_mat_type='wannier')
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Converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff("w90_convert_wannier.out.h5","w90_convert_wannier.ref.h5")
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