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Elk Transport code and subsequent updates (#229)
* elk-transport * minor updates * specify explicitly fortran compiler and python exe in CMAKE Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
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@ -145,6 +145,8 @@ endif()
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# Python
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# Python
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if(PythonSupport)
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if(PythonSupport)
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add_subdirectory(python/${PROJECT_NAME})
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add_subdirectory(python/${PROJECT_NAME})
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# elk binary i/o code for wrappers
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add_subdirectory(python/${PROJECT_NAME}/converters/elktools/elkwrappers)
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endif()
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endif()
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# Docs
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# Docs
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@ -52,6 +52,10 @@ real-frequency self energy.
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it is crucial to perform the analytic continuation in such a way that the real-frequency self energy
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it is crucial to perform the analytic continuation in such a way that the real-frequency self energy
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is accurate around the Fermi energy as low-energy features strongly influence the final results.
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is accurate around the Fermi energy as low-energy features strongly influence the final results.
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Below will describe the prerequisites from the different DFT codes.
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Prequisites from Wien2k
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^^^^^^^^^^^^^^^^^^^^^^^
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Besides the self energy the Wien2k files read by the transport converter (:meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`) are:
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Besides the self energy the Wien2k files read by the transport converter (:meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`) are:
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* :file:`.struct`: The lattice constants specified in the struct file are used to calculate the unit cell volume.
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* :file:`.struct`: The lattice constants specified in the struct file are used to calculate the unit cell volume.
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* :file:`.outputs`: In this file the k-point symmetries are given.
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* :file:`.outputs`: In this file the k-point symmetries are given.
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@ -61,8 +65,22 @@ Besides the self energy the Wien2k files read by the transport converter (:meth:
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* :file:`.h5`: The hdf5 archive has to be present and should contain the dft_input subgroup. Otherwise :meth:`convert_dft_input <dft.converters.wien2k.Wien2kConverter.convert_dft_input>` needs to be called before :meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`.
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* :file:`.h5`: The hdf5 archive has to be present and should contain the dft_input subgroup. Otherwise :meth:`convert_dft_input <dft.converters.wien2k.Wien2kConverter.convert_dft_input>` needs to be called before :meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`.
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These Wien2k files are read and the relevant information is stored in the hdf5 archive by using the following::
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from triqs_dft_tools.converters.wien2k import *
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from triqs_dft_tools.sumk_dft_tools import *
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Converter = Wien2kConverter(filename='case', repacking=True)
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Converter.convert_transport_input()
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SK = SumkDFTTools(hdf_file='case.h5', use_dft_blocks=True)
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The converter :meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`
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reads the required data of the Wien2k output and stores it in the `dft_transp_input` subgroup of your hdf file.
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Wien2k optics package
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Wien2k optics package
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---------------------
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^^^^^^^^^^^^^^^^^^^^^
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The basics steps to calculate the matrix elements of the momentum operator with the Wien2k optics package are:
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The basics steps to calculate the matrix elements of the momentum operator with the Wien2k optics package are:
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1) Perform a standard Wien2k calculation for your material.
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1) Perform a standard Wien2k calculation for your material.
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@ -79,22 +97,39 @@ You can read off the Fermi energy from the :file:`case.scf2` file. Please do not
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Furthermore it is necessary to set line 6 to "ON" and put a "1" in the following line to enable the printing of the matrix elements to :file:`case.pmat`.
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Furthermore it is necessary to set line 6 to "ON" and put a "1" in the following line to enable the printing of the matrix elements to :file:`case.pmat`.
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Using the transport code
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------------------------
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First we have to read the Wien2k files and store the relevant information in the hdf5 archive::
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from triqs_dft_tools.converters.wien2k import *
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Prequisites from Elk
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^^^^^^^^^^^^^^^^^^^^
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The Elk transport converter (:meth:`convert_transport_input <dft.converters.elk.ElkConverter.convert_transport_input>`) reads in the following files:
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* `LATTICE.OUT`: Real and reciprocal lattice structure and cell volumes.
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* `SYMCRYS.OUT`: Crystal symmetries.
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* `PMAT.OUT`: Fortran binary containing the velocity matrix elements.
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* :file:`.h5`: The hdf5 archive has to be present and should contain the dft_input subgroup. Otherwise :meth:`convert_dft_input <dft.converters.elk.ElkConverter.convert_dft_input>` needs to be called before :meth:`convert_transport_input <dft.converters.elk.ElkConverter.convert_transport_input>`. It is recommended to call :meth:`convert_dft_input <dft.converters.elk.ElkConverter.convert_dft_input>` before :meth:`convert_transport_input <dft.converters.elk.ElkConverter.convert_transport_input>`.
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Except for `PMAT.OUT`, the other files are standard outputs from Elk's groundstate calculation and are used in :meth:`convert_dft_input <dft.converters.elk.ElkConverter.convert_dft_input>`. The `PMAT.OUT` file on the otherhand is generated by Elk by running **task 120**, see [#userguide2]_. Note that unlike in the Wien2k transport converter, the Elk transport converter uses the correlated band window stored in the `dft_misc_input` (which originates from running :meth:`convert_dft_input <dft.converters.elk.ElkConverter.convert_dft_input>`).
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These Elk files are then read and the relevant information is stored in the hdf5 archive by using the following::
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from triqs_dft_tools.converters.elk import *
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from triqs_dft_tools.sumk_dft_tools import *
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from triqs_dft_tools.sumk_dft_tools import *
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Converter = Wien2kConverter(filename='case', repacking=True)
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Converter = ElkConverter(filename='case', repacking=True)
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Converter.convert_transport_input()
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Converter.convert_transport_input()
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SK = SumkDFTTools(hdf_file='case.h5', use_dft_blocks=True)
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SK = SumkDFTTools(hdf_file='case.h5', use_dft_blocks=True)
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The converter :meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`
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The converter :meth:`convert_transport_input <dft.converters.wien2k.Wien2kConverter.convert_transport_input>`
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reads the required data of the Wien2k output and stores it in the `dft_transp_input` subgroup of your hdf file.
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reads the required data of the Elk output and stores it in the `dft_transp_input` subgroup of your hdf file.
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Additionally we need to read and set the self energy, the chemical potential and the double counting::
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Using the transport code
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------------------------
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Once we have converted the transport data from the DFT codes (see above), we also need to read and set the self energy, the chemical potential and the double counting::
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with HDFArchive('case.h5', 'r') as ar:
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with HDFArchive('case.h5', 'r') as ar:
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SK.set_Sigma([ar['dmft_output']['Sigma_w']])
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SK.set_Sigma([ar['dmft_output']['Sigma_w']])
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@ -108,18 +143,18 @@ As next step we can calculate the transport distribution :math:`\Gamma_{\alpha\b
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with_Sigma=True, broadening=0.0, beta=40)
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with_Sigma=True, broadening=0.0, beta=40)
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Here the transport distribution is calculated in :math:`xx` direction for the frequencies :math:`\Omega=0.0` and :math:`0.1`.
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Here the transport distribution is calculated in :math:`xx` direction for the frequencies :math:`\Omega=0.0` and :math:`0.1`.
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To use the previously obtained self energy we set with_Sigma to True and the broadening to :math:`0.0`.
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To use the previously obtained self energy we set `with_Sigma` to **True** and the broadening to :math:`0.0`.
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As we also want to calculate the Seebeck coefficient and the thermal conductivity we have to include :math:`\Omega=0.0` in the mesh.
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As we also want to calculate the Seebeck coefficient and the thermal conductivity we have to include :math:`\Omega=0.0` in the mesh.
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Note that the current version of the code repines the :math:`\Omega` values to the closest values on the self energy mesh.
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Note that the current version of the code repines the :math:`\Omega` values to the closest values on the self energy mesh.
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For complete description of the input parameters see the :meth:`transport_distribution reference <dft.sumk_dft_tools.SumkDFTTools.transport_distribution>`.
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For complete description of the input parameters see the :meth:`transport_distribution reference <dft.sumk_dft_tools.SumkDFTTools.transport_distribution>`.
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The resulting transport distribution is not automatically saved, but this can be easily achieved with::
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The resulting transport distribution is not automatically saved, but this can be easily achieved with::
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SK.save(['Gamma_w','Om_meshr','omega','directions'])
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SK.save(['Gamma_w','Om_mesh','omega','directions'])
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You can retrieve it from the archive by::
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You can retrieve it from the archive by::
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SK.Gamma_w, SK.Om_meshr, SK.omega, SK.directions = SK.load(['Gamma_w','Om_meshr','omega','directions'])
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SK.Gamma_w, SK.Om_mesh, SK.omega, SK.directions = SK.load(['Gamma_w','Om_mesh','omega','directions'])
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Finally the optical conductivity :math:`\sigma(\Omega)`, the Seebeck coefficient :math:`S` and the thermal conductivity :math:`\kappa^{\text{el}}` can be obtained with::
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Finally the optical conductivity :math:`\sigma(\Omega)`, the Seebeck coefficient :math:`S` and the thermal conductivity :math:`\kappa^{\text{el}}` can be obtained with::
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@ -129,9 +164,44 @@ Finally the optical conductivity :math:`\sigma(\Omega)`, the Seebeck coefficient
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It is strongly advised to check convergence in the number of k-points!
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It is strongly advised to check convergence in the number of k-points!
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Example
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-------
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Here we present an example calculation of the DFT optical conductivity of SrVO3 comparing the results from the Elk and Wien2k inputs. The DFT codes used 4495 k-points in the
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irreducible Brillouin zone with Wanner projectors generated within a correlated energy window of [-8, 7.5] eV. We assume that the required DFT files have been read and saved by the TRIQS
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interface routines as discussed previously. Below is an example script to generate the conductivities::
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from sumk_dft_tools import *
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import numpy
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SK = SumkDFTTools(hdf_file=filename+'.h5', use_dft_blocks=True)
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#Generate numpy mesh for omega values
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om_mesh = list(numpy.linspace(0.0,5.0,51))
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#Generate and save the transport distribution
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SK.transport_distribution(directions=['xx'], Om_mesh=om_mesh, energy_window=[-8.0, 7.5], with_Sigma=False, broadening=-0.05, beta=40, n_om=1000)
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SK.save(['Gamma_w','Om_mesh','omega','directions'])
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#Generate and save conductivities
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SK.conductivity_and_seebeck(beta=40)
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SK.save(['seebeck','optic_cond','kappa'])
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The optic_cond variable can be loaded by using :meth:`SK.load` and then plotted to generate the following figure.
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.. image:: transport_plots/opt_comp.png
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:width: 700
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:align: center
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Note that the differences between the conductivities arise from the differences in the velocities generated in the DFT codes. The DMFT optical conductivity can easily be calculated by adjusting
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the above example script by setting `with_Sigma` to **True**. In this case however, the SK object will need the DMFT self-energy on the real frequency axis.
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References
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References
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----------
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----------
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.. [#transp1] `V. S. Oudovenko, G. Palsson, K. Haule, G. Kotliar, S. Y. Savrasov, Phys. Rev. B 73, 035120 (2006) <http://link.aps.org/doi/10.1103/PhysRevB.73.0351>`_
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.. [#transp1] `V. S. Oudovenko, G. Palsson, K. Haule, G. Kotliar, S. Y. Savrasov, Phys. Rev. B 73, 035120 (2006) <http://link.aps.org/doi/10.1103/PhysRevB.73.0351>`_
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.. [#transp2] `J. M. Tomczak, K. Haule, T. Miyake, A. Georges, G. Kotliar, Phys. Rev. B 82, 085104 (2010) <https://link.aps.org/doi/10.1103/PhysRevB.82.085104>`_
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.. [#transp2] `J. M. Tomczak, K. Haule, T. Miyake, A. Georges, G. Kotliar, Phys. Rev. B 82, 085104 (2010) <https://link.aps.org/doi/10.1103/PhysRevB.82.085104>`_
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.. [#userguide] `P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, ISBN 3-9501031-1-2 <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf>`_
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.. [#userguide] `P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, ISBN 3-9501031-1-2 <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf>`_
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.. [#userguide2] `J. K. Dewhurst, S. Sharma, L. Nordstrom, F. Cricchio, O. Granas, and E. K. U. Gross, The Elk Code Manual <https://elk.sourceforge.io/elk.pdf>`_
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BIN
doc/guide/transport_plots/opt_comp.png
Normal file
BIN
doc/guide/transport_plots/opt_comp.png
Normal file
Binary file not shown.
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After Width: | Height: | Size: 27 KiB |
@ -310,7 +310,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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mpi.report("Reading SYMCRYS.OUT")
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mpi.report("Reading SYMCRYS.OUT")
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[n_symm,spinmat,symmat,tr] = read_Elk.readsym(self)
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[n_symm,spinmat,symmat,tr] = read_Elk.readsym(self)
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mpi.report("Reading LATTICE.OUT")
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mpi.report("Reading LATTICE.OUT")
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[amat,amatinv,bmat,bmatinv] = read_Elk.readlat(self)
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[amat,amatinv,bmat,bmatinv,cell_vol] = read_Elk.readlat(self)
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#calculating atom permutations
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#calculating atom permutations
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perm = Elk_tools.gen_perm(self,n_symm,ns,na,n_atoms,symmat,tr,atpos)
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perm = Elk_tools.gen_perm(self,n_symm,ns,na,n_atoms,symmat,tr,atpos)
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#determine the cartesian lattice symmetries and the spin axis rotations
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#determine the cartesian lattice symmetries and the spin axis rotations
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@ -388,9 +388,12 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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#remove "spatom"
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#remove "spatom"
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del shells[ish]['spatom']
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del shells[ish]['spatom']
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n_orbits=len(orbits)
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n_orbits=len(orbits)
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#Note that the T numpy array is defined for all shells.
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#Note that the T numpy array is defined for all shells.
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#new variable: dft_code - this determines which DFT code the inputs come from.
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#used for certain routines within dft_tools if treating the inputs differently is required.
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dft_code = 'elk'
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# Save it to the HDF:
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# Save it to the HDF:
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ar = HDFArchive(self.hdf_file, 'a')
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ar = HDFArchive(self.hdf_file, 'a')
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if not (self.dft_subgrp in ar):
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if not (self.dft_subgrp in ar):
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@ -400,7 +403,7 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
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things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
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'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
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'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
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'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
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'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
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'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
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'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
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for it in things_to_save:
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for it in things_to_save:
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ar[self.dft_subgrp][it] = locals()[it]
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ar[self.dft_subgrp][it] = locals()[it]
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del ar
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del ar
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@ -647,3 +650,110 @@ class ElkConverter(ConverterTools,Elk_tools,read_Elk):
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del ar
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del ar
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mpi.report('Converted the band character data')
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mpi.report('Converted the band character data')
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def convert_transport_input(self):
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"""
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Reads the necessary information for transport calculations on:
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- the optical band window and the velocity matrix elements from :file:`case.pmat`
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and stores the data in the hdf5 archive.
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"""
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if not (mpi.is_master_node()):
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return
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# get needed data from hdf file
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with HDFArchive(self.hdf_file, 'r') as ar:
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if not (self.dft_subgrp in ar):
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raise IOError("convert_transport_input: No %s subgroup in hdf file found! Call convert_dft_input first." % self.dft_subgrp)
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things_to_read = ['SP', 'SO','n_k','n_orbitals']
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for it in things_to_read:
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if not hasattr(self, it):
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setattr(self, it, ar[self.dft_subgrp][it])
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#from misc info
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things_to_read = ['band_window','vkl','nstsv']
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for it in things_to_read:
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if not hasattr(self, it):
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setattr(self, it, ar[self.misc_subgrp][it])
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#unlike in WIEN2k, Elk writes the velocities (momentum) matrix elements for all bands.
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#Therefore, we can use the indices in the n_orbitals array to extract the desired elements.
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#However, the PMAT.OUT file is in Fortran-binary, so the file is read in by python wrappers
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#around the reading fortran code.
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# Read relevant data from PMAT.OUT binary file
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###########################################
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# band_window_optics: same as Elk converter's band_window, but rearranged to be compatible
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# for the transport calculations.
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# velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics
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# and each k-point.
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#load fortran wrapper module
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import triqs_dft_tools.converters.elktools.elkwrappers.getpmatelk as et
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#elk velocities for all bands
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pmat=numpy.zeros([self.nstsv,self.nstsv,3],dtype=complex)
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n_spin_blocks = self.SP + 1 - self.SO
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#TRIQS' velocities array used in its transport routines
|
||||||
|
velocities_k = [[] for isp in range(n_spin_blocks)]
|
||||||
|
#TRIQS' band_window array used in its transport routines
|
||||||
|
band_window_optics = []
|
||||||
|
|
||||||
|
|
||||||
|
mpi.report("Reading PMAT.OUT")
|
||||||
|
#read velocities for each k-point
|
||||||
|
for ik in range(self.n_k):
|
||||||
|
#need to use a fortran array for wrapper
|
||||||
|
f_vkl = numpy.asfortranarray(self.vkl[ik,:])
|
||||||
|
#read the ik velocity using the wrapper
|
||||||
|
pmat[:,:,:]=et.getpmatelk(ik+1,self.nstsv,f_vkl)
|
||||||
|
#loop over spin
|
||||||
|
for isp in range(n_spin_blocks):
|
||||||
|
#no. correlated bands at ik
|
||||||
|
nu1=self.band_window[isp][ik,0]-1
|
||||||
|
nu2=self.band_window[isp][ik,1]-1
|
||||||
|
n_bands=nu2-nu1+1
|
||||||
|
#put into velocity array (code similar to that in wien.py.
|
||||||
|
if n_bands <= 0:
|
||||||
|
velocity_xyz = numpy.zeros((1, 1, 3), dtype=complex)
|
||||||
|
else:
|
||||||
|
velocity_xyz = numpy.zeros(
|
||||||
|
(n_bands, n_bands, 3), dtype=complex)
|
||||||
|
#CHECK these lines
|
||||||
|
velocity_xyz[:,:,:]=pmat[nu1:nu2+1,nu1:nu2+1,:]
|
||||||
|
velocities_k[isp].append(velocity_xyz)
|
||||||
|
|
||||||
|
#rearrange Elk's band_window array into band_window_optics array format
|
||||||
|
for isp in range(n_spin_blocks):
|
||||||
|
band_window_optics_isp = []
|
||||||
|
for ik in range(self.n_k):
|
||||||
|
nu1=self.band_window[isp][ik,0]
|
||||||
|
nu2=self.band_window[isp][ik,1]
|
||||||
|
band_window_optics_isp.append((nu1, nu2))
|
||||||
|
n_bands=nu2-nu1+1
|
||||||
|
band_window_optics.append(numpy.array(band_window_optics_isp))
|
||||||
|
|
||||||
|
#read in the cell volume from LATTICE.OUT
|
||||||
|
mpi.report("Reading LATTICE.OUT")
|
||||||
|
[amat,amatinv,bmat,bmatinv,cell_vol] = read_Elk.readlat(self)
|
||||||
|
|
||||||
|
#read in the crystal symmetries
|
||||||
|
mpi.report("Reading SYMCRYS.OUT")
|
||||||
|
[n_symmetries,spinmat,rot_symmetries,tr] = read_Elk.readsym(self)
|
||||||
|
|
||||||
|
|
||||||
|
# Put data to HDF5 file
|
||||||
|
with HDFArchive(self.hdf_file, 'a') as ar:
|
||||||
|
if not (self.transp_subgrp in ar):
|
||||||
|
ar.create_group(self.transp_subgrp)
|
||||||
|
# The subgroup containing the data. If it does not exist, it is
|
||||||
|
# created. If it exists, the data is overwritten!!!
|
||||||
|
things_to_save = ['band_window_optics', 'velocities_k']
|
||||||
|
for it in things_to_save:
|
||||||
|
ar[self.transp_subgrp][it] = locals()[it]
|
||||||
|
things_to_save_misc = ['n_symmetries', 'rot_symmetries','cell_vol']
|
||||||
|
for it in things_to_save_misc:
|
||||||
|
ar[self.misc_subgrp][it] = locals()[it]
|
||||||
|
mpi.report("Reading complete!")
|
||||||
|
|||||||
@ -0,0 +1,34 @@
|
|||||||
|
|
||||||
|
# List the sources
|
||||||
|
set(module_name "getpmatelk")
|
||||||
|
set(fortran_src_file "${CMAKE_CURRENT_SOURCE_DIR}/getpmatelk.f90")
|
||||||
|
|
||||||
|
set(generated_module_file ${module_name}${TRIQS_PYTHON_MODULE_EXT})
|
||||||
|
|
||||||
|
add_custom_target(${module_name} ALL
|
||||||
|
DEPENDS ${generated_module_file}
|
||||||
|
)
|
||||||
|
|
||||||
|
##generate the fortran python wrapper shared library
|
||||||
|
add_custom_command(
|
||||||
|
OUTPUT ${generated_module_file}
|
||||||
|
COMMAND ${TRIQS_PYTHON_EXECUTABLE} -m numpy.f2py --f90exec=${CMAKE_Fortran_COMPILER} -c ${fortran_src_file} -m ${module_name} > elk_f2py.log
|
||||||
|
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
|
||||||
|
)
|
||||||
|
|
||||||
|
# where to install
|
||||||
|
install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} DESTINATION
|
||||||
|
${TRIQS_PYTHON_LIB_DEST_ROOT}/${PROJECT_NAME}/converters/elktools FILES_MATCHING PATTERN "*.so"
|
||||||
|
PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE
|
||||||
|
WORLD_READ WORLD_EXECUTE PATTERN "CMakeFiles" EXCLUDE)
|
||||||
|
message(STATUS "foo include dir: ${CMAKE_CURRENT_BINARY_DIR}")
|
||||||
|
message(STATUS "foo include dir: ${CMAKE_BINARY_DIR}")
|
||||||
|
message(STATUS "foo include dir: ${TRIQS_PYTHON_LIB_DEST_ROOT}/${PROJECT_NAME}")
|
||||||
|
|
||||||
|
# user warning
|
||||||
|
message(STATUS "-----------------------------------------------------------------------------")
|
||||||
|
message(STATUS " ******** USER NOTE ******** ")
|
||||||
|
message(STATUS " This version of DFTTools contains interface routines to read Elk's binary ")
|
||||||
|
message(STATUS " files. ")
|
||||||
|
message(STATUS "-----------------------------------------------------------------------------")
|
||||||
|
|
||||||
@ -0,0 +1,65 @@
|
|||||||
|
|
||||||
|
! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross.
|
||||||
|
! This file is distributed under the terms of the GNU General Public License.
|
||||||
|
|
||||||
|
! version 6.2.8 file modified by A. D. N. James for interface with TRIQS
|
||||||
|
|
||||||
|
subroutine getpmatelk(ik,nstsv,vkl,pmat)
|
||||||
|
!use modmain
|
||||||
|
implicit none
|
||||||
|
! arguments
|
||||||
|
integer, intent(in) :: ik !Need to read this in for the interface
|
||||||
|
integer, intent(in) :: nstsv !Need to read this in for the interface
|
||||||
|
real(8), intent(in) :: vkl(3) !TRIQS uses reduced kpts set
|
||||||
|
complex(8), intent(out) :: pmat(nstsv,nstsv,3)
|
||||||
|
! local variables
|
||||||
|
integer recl,nstsv_,i
|
||||||
|
real(8) vkl_(3),t1
|
||||||
|
|
||||||
|
!adnj - set up tolerance for lattice vectors, although this is an input in Elk,
|
||||||
|
! it is not advised to change this in Elk. Therefore, it should be fine to set
|
||||||
|
!it as a constant here.
|
||||||
|
real(8) epslat
|
||||||
|
epslat=1.d-6
|
||||||
|
|
||||||
|
! find the record length
|
||||||
|
inquire(iolength=recl) vkl_,nstsv_,pmat
|
||||||
|
!$OMP CRITICAL(u150)
|
||||||
|
do i=1,2
|
||||||
|
open(150,file='PMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl,err=10)
|
||||||
|
read(150,rec=ik,err=10) vkl_,nstsv_,pmat
|
||||||
|
exit
|
||||||
|
10 continue
|
||||||
|
if (i.eq.2) then
|
||||||
|
write(*,*)
|
||||||
|
write(*,'("Error(getpmat): unable to read from PMAT.OUT")')
|
||||||
|
write(*,*)
|
||||||
|
stop
|
||||||
|
end if
|
||||||
|
close(150)
|
||||||
|
end do
|
||||||
|
!$OMP END CRITICAL(u150)
|
||||||
|
!adnj edit - updated for vkl array from TRIQS
|
||||||
|
t1=abs(vkl(1)-vkl_(1))+abs(vkl(2)-vkl_(2))+abs(vkl(3)-vkl_(3))
|
||||||
|
if (t1.gt.epslat) then
|
||||||
|
write(*,*)
|
||||||
|
write(*,'("Error(getpmat): differing vectors for k-point ",I8)') ik
|
||||||
|
!write(*,'(" current : ",3G18.10)') vkl(:,ik)
|
||||||
|
write(*,'(" current : ",3G18.10)') vkl(:)
|
||||||
|
write(*,'(" PMAT.OUT : ",3G18.10)') vkl_
|
||||||
|
write(*,*)
|
||||||
|
stop
|
||||||
|
end if
|
||||||
|
if (nstsv.ne.nstsv_) then
|
||||||
|
write(*,*)
|
||||||
|
write(*,'("Error(getpmat): differing nstsv for k-point ",I8)') ik
|
||||||
|
write(*,'(" current : ",I8)') nstsv
|
||||||
|
write(*,'(" PMAT.OUT : ",I8)') nstsv_
|
||||||
|
write(*,*)
|
||||||
|
stop
|
||||||
|
end if
|
||||||
|
|
||||||
|
return
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
@ -527,7 +527,7 @@ class readElkfiles:
|
|||||||
|
|
||||||
def readlat(self):
|
def readlat(self):
|
||||||
"""
|
"""
|
||||||
Read in the symmetries in lattice coordinates
|
Read in information about the lattice.
|
||||||
"""
|
"""
|
||||||
dft_file='LATTICE.OUT'
|
dft_file='LATTICE.OUT'
|
||||||
R = self.read_elk_file2( dft_file, self.fortran_to_replace)
|
R = self.read_elk_file2( dft_file, self.fortran_to_replace)
|
||||||
@ -552,9 +552,11 @@ class readElkfiles:
|
|||||||
x = next(R)
|
x = next(R)
|
||||||
for j in range(3):
|
for j in range(3):
|
||||||
amatinv[i,j] = atof(x[j])
|
amatinv[i,j] = atof(x[j])
|
||||||
#reciprocal lattice matrices
|
#read in cell volume (for transport)
|
||||||
|
x = next(R)
|
||||||
|
cell_vol = atof(x[-1])
|
||||||
#cycling through information which is not needed
|
#cycling through information which is not needed
|
||||||
for i in range(5):
|
for i in range(4):
|
||||||
x = next(R)
|
x = next(R)
|
||||||
#reading in the reciprocal lattice vectors as matrix
|
#reading in the reciprocal lattice vectors as matrix
|
||||||
for i in range(3):
|
for i in range(3):
|
||||||
@ -572,7 +574,7 @@ class readElkfiles:
|
|||||||
except StopIteration: # a more explicit error if the file is corrupted.
|
except StopIteration: # a more explicit error if the file is corrupted.
|
||||||
raise IOError("Elk_converter : reading PROJ.OUT file failed!")
|
raise IOError("Elk_converter : reading PROJ.OUT file failed!")
|
||||||
R.close()
|
R.close()
|
||||||
return amat,amatinv,bmat,bmatinv
|
return amat,amatinv,bmat,bmatinv,cell_vol
|
||||||
|
|
||||||
def read_geometry(self):
|
def read_geometry(self):
|
||||||
"""
|
"""
|
||||||
|
|||||||
@ -261,6 +261,10 @@ class HkConverter(ConverterTools):
|
|||||||
|
|
||||||
R.close()
|
R.close()
|
||||||
|
|
||||||
|
#new variable: dft_code - this determines which DFT code the inputs come from.
|
||||||
|
#used for certain routines within dft_tools if treating the inputs differently is required.
|
||||||
|
dft_code = 'hk'
|
||||||
|
|
||||||
# Save to the HDF5:
|
# Save to the HDF5:
|
||||||
with HDFArchive(self.hdf_file, 'a') as ar:
|
with HDFArchive(self.hdf_file, 'a') as ar:
|
||||||
if not (self.dft_subgrp in ar):
|
if not (self.dft_subgrp in ar):
|
||||||
@ -268,6 +272,6 @@ class HkConverter(ConverterTools):
|
|||||||
things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
|
things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
|
||||||
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
||||||
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
||||||
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
|
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
|
||||||
for it in things_to_save:
|
for it in things_to_save:
|
||||||
ar[self.dft_subgrp][it] = locals()[it]
|
ar[self.dft_subgrp][it] = locals()[it]
|
||||||
|
|||||||
@ -386,6 +386,10 @@ class VaspConverter(ConverterTools):
|
|||||||
|
|
||||||
proj_or_hk = self.proj_or_hk
|
proj_or_hk = self.proj_or_hk
|
||||||
|
|
||||||
|
#new variable: dft_code - this determines which DFT code the inputs come from.
|
||||||
|
#used for certain routines within dft_tools if treating the inputs differently is required.
|
||||||
|
dft_code = 'vasp'
|
||||||
|
|
||||||
# Save it to the HDF:
|
# Save it to the HDF:
|
||||||
with HDFArchive(self.hdf_file,'a') as ar:
|
with HDFArchive(self.hdf_file,'a') as ar:
|
||||||
if not (self.dft_subgrp in ar): ar.create_group(self.dft_subgrp)
|
if not (self.dft_subgrp in ar): ar.create_group(self.dft_subgrp)
|
||||||
@ -394,7 +398,7 @@ class VaspConverter(ConverterTools):
|
|||||||
'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
|
'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
|
||||||
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights',
|
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights',
|
||||||
'hopping','n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr','proj_or_hk',
|
'hopping','n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr','proj_or_hk',
|
||||||
'kpts','kpt_weights', 'kpt_basis']
|
'kpts','kpt_weights', 'kpt_basis', 'dft_code']
|
||||||
if self.proj_or_hk == 'hk' or self.proj_or_hk == True:
|
if self.proj_or_hk == 'hk' or self.proj_or_hk == True:
|
||||||
things_to_save.append('proj_mat_csc')
|
things_to_save.append('proj_mat_csc')
|
||||||
for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]
|
for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]
|
||||||
|
|||||||
@ -300,6 +300,10 @@ class Wannier90Converter(ConverterTools):
|
|||||||
# n_orbitals required by triqs h5 standard, which actually contains the number of bands
|
# n_orbitals required by triqs h5 standard, which actually contains the number of bands
|
||||||
n_orbitals = np.full((n_k, n_spin_blocks), n_bands)
|
n_orbitals = np.full((n_k, n_spin_blocks), n_bands)
|
||||||
|
|
||||||
|
#new variable: dft_code - this determines which DFT code the inputs come from.
|
||||||
|
#used for certain routines within dft_tools if treating the inputs differently is required.
|
||||||
|
dft_code = 'w90'
|
||||||
|
|
||||||
# Finally, save all required data into the HDF archive:
|
# Finally, save all required data into the HDF archive:
|
||||||
if mpi.is_master_node():
|
if mpi.is_master_node():
|
||||||
with HDFArchive(self.hdf_file, 'a') as archive:
|
with HDFArchive(self.hdf_file, 'a') as archive:
|
||||||
@ -310,7 +314,7 @@ class Wannier90Converter(ConverterTools):
|
|||||||
things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
|
things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
|
||||||
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
||||||
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
||||||
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'kpt_weights', 'kpts']
|
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'kpt_weights', 'kpts', 'dft_code']
|
||||||
if self.bloch_basis:
|
if self.bloch_basis:
|
||||||
np.append(things_to_save, 'kpt_basis')
|
np.append(things_to_save, 'kpt_basis')
|
||||||
for it in things_to_save:
|
for it in things_to_save:
|
||||||
|
|||||||
@ -259,6 +259,10 @@ class Wien2kConverter(ConverterTools):
|
|||||||
R.close()
|
R.close()
|
||||||
# Reading done!
|
# Reading done!
|
||||||
|
|
||||||
|
#new variable: dft_code - this determines which DFT code the inputs come from.
|
||||||
|
#used for certain routines within dft_tools if treating the inputs differently is required.
|
||||||
|
dft_code = 'wien2k'
|
||||||
|
|
||||||
# Save it to the HDF:
|
# Save it to the HDF:
|
||||||
with HDFArchive(self.hdf_file, 'a') as ar:
|
with HDFArchive(self.hdf_file, 'a') as ar:
|
||||||
if not (self.dft_subgrp in ar):
|
if not (self.dft_subgrp in ar):
|
||||||
@ -268,7 +272,7 @@ class Wien2kConverter(ConverterTools):
|
|||||||
things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
|
things_to_save = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
|
||||||
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
||||||
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
||||||
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
|
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
|
||||||
for it in things_to_save:
|
for it in things_to_save:
|
||||||
ar[self.dft_subgrp][it] = locals()[it]
|
ar[self.dft_subgrp][it] = locals()[it]
|
||||||
|
|
||||||
|
|||||||
@ -126,7 +126,7 @@ class SumkDFT(object):
|
|||||||
req_things_to_read = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
|
req_things_to_read = ['energy_unit', 'n_k', 'k_dep_projection', 'SP', 'SO', 'charge_below', 'density_required',
|
||||||
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
|
||||||
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
|
||||||
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
|
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'dft_code']
|
||||||
self.subgroup_present, self.values_not_read = self.read_input_from_hdf(
|
self.subgroup_present, self.values_not_read = self.read_input_from_hdf(
|
||||||
subgrp=self.dft_data, things_to_read=req_things_to_read)
|
subgrp=self.dft_data, things_to_read=req_things_to_read)
|
||||||
# test if all required properties have been found
|
# test if all required properties have been found
|
||||||
@ -1986,7 +1986,7 @@ class SumkDFT(object):
|
|||||||
|
|
||||||
return self.chemical_potential
|
return self.chemical_potential
|
||||||
|
|
||||||
def calc_density_correction(self, filename=None, dm_type='wien2k', spinave=False, kpts_to_write=None):
|
def calc_density_correction(self, filename=None, dm_type=None, spinave=False, kpts_to_write=None):
|
||||||
r"""
|
r"""
|
||||||
Calculates the charge density correction and stores it into a file.
|
Calculates the charge density correction and stores it into a file.
|
||||||
|
|
||||||
@ -2004,7 +2004,10 @@ class SumkDFT(object):
|
|||||||
Name of the file to store the charge density correction.
|
Name of the file to store the charge density correction.
|
||||||
dm_type : string
|
dm_type : string
|
||||||
DFT code to write the density correction for. Options:
|
DFT code to write the density correction for. Options:
|
||||||
'vasp', 'wien2k', 'elk'
|
'vasp', 'wien2k', 'elk' or 'qe'. Needs to be set for 'qe'
|
||||||
|
spinave : logical
|
||||||
|
Elk specific and for magnetic calculations in DMFT only.
|
||||||
|
It averages the spin to keep the DFT part non-magnetic.
|
||||||
kpts_to_write : iterable of int
|
kpts_to_write : iterable of int
|
||||||
Indices of k points that are written to file. If None (default),
|
Indices of k points that are written to file. If None (default),
|
||||||
all k points are written. Only implemented for dm_type 'vasp'
|
all k points are written. Only implemented for dm_type 'vasp'
|
||||||
@ -2016,6 +2019,10 @@ class SumkDFT(object):
|
|||||||
the corresponing total charge `dens`.
|
the corresponing total charge `dens`.
|
||||||
|
|
||||||
"""
|
"""
|
||||||
|
#automatically set dm_type if required
|
||||||
|
if dm_type==None:
|
||||||
|
dm_type = self.dft_code
|
||||||
|
|
||||||
assert dm_type in ('vasp', 'wien2k','elk', 'qe'), "'dm_type' must be either 'vasp', 'wienk', 'elk' or 'qe'"
|
assert dm_type in ('vasp', 'wien2k','elk', 'qe'), "'dm_type' must be either 'vasp', 'wienk', 'elk' or 'qe'"
|
||||||
#default file names
|
#default file names
|
||||||
if filename is None:
|
if filename is None:
|
||||||
|
|||||||
@ -962,6 +962,7 @@ class SumkDFTTools(SumkDFT):
|
|||||||
dens_mat : list of numpy array
|
dens_mat : list of numpy array
|
||||||
A list of density matrices projected to all shells provided in the input.
|
A list of density matrices projected to all shells provided in the input.
|
||||||
"""
|
"""
|
||||||
|
assert self.dft_code in ('wien2k'), "This routine has only been implemented for wien2k inputs"
|
||||||
|
|
||||||
things_to_read = ['dens_mat_below', 'n_parproj',
|
things_to_read = ['dens_mat_below', 'n_parproj',
|
||||||
'proj_mat_all', 'rot_mat_all', 'rot_mat_all_time_inv']
|
'proj_mat_all', 'rot_mat_all', 'rot_mat_all_time_inv']
|
||||||
@ -1063,13 +1064,20 @@ class SumkDFTTools(SumkDFT):
|
|||||||
r"""
|
r"""
|
||||||
Reads the data for transport calculations from the hdf5 archive.
|
Reads the data for transport calculations from the hdf5 archive.
|
||||||
"""
|
"""
|
||||||
|
assert self.dft_code in ('wien2k','elk'), "Transport has only been implemented for wien2k and elk inputs"
|
||||||
thingstoread = ['band_window_optics', 'velocities_k']
|
thingstoread = ['band_window_optics', 'velocities_k']
|
||||||
self.read_input_from_hdf(
|
self.read_input_from_hdf(
|
||||||
subgrp=self.transp_data, things_to_read=thingstoread)
|
subgrp=self.transp_data, things_to_read=thingstoread)
|
||||||
|
if(self.dft_code=="wien2k"):
|
||||||
thingstoread = ['band_window', 'lattice_angles', 'lattice_constants',
|
thingstoread = ['band_window', 'lattice_angles', 'lattice_constants',
|
||||||
'lattice_type', 'n_symmetries', 'rot_symmetries']
|
'lattice_type', 'n_symmetries', 'rot_symmetries']
|
||||||
|
elif(self.dft_code=="elk"):
|
||||||
|
thingstoread = ['band_window', 'n_symmetries',
|
||||||
|
'rot_symmetries','cell_vol']
|
||||||
self.read_input_from_hdf(
|
self.read_input_from_hdf(
|
||||||
subgrp=self.misc_data, things_to_read=thingstoread)
|
subgrp=self.misc_data, things_to_read=thingstoread)
|
||||||
|
if(self.dft_code=="wien2k"):
|
||||||
|
self.cell_vol = self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1]
|
||||||
|
|
||||||
def cellvolume(self, lattice_type, lattice_constants, latticeangle):
|
def cellvolume(self, lattice_type, lattice_constants, latticeangle):
|
||||||
r"""
|
r"""
|
||||||
@ -1222,8 +1230,8 @@ class SumkDFTTools(SumkDFT):
|
|||||||
assert broadening != 0.0 and broadening is not None, "transport_distribution: Broadening necessary to calculate transport distribution!"
|
assert broadening != 0.0 and broadening is not None, "transport_distribution: Broadening necessary to calculate transport distribution!"
|
||||||
self.omega = numpy.linspace(
|
self.omega = numpy.linspace(
|
||||||
energy_window[0] - max(Om_mesh), energy_window[1] + max(Om_mesh), n_om)
|
energy_window[0] - max(Om_mesh), energy_window[1] + max(Om_mesh), n_om)
|
||||||
mesh = [energy_window[0] -
|
mesh = MeshReFreq(energy_window[0] -
|
||||||
max(Om_mesh), energy_window[1] + max(Om_mesh), n_om]
|
max(Om_mesh), energy_window[1] + max(Om_mesh), n_om)
|
||||||
mu = 0.0
|
mu = 0.0
|
||||||
|
|
||||||
# Define mesh for optic conductivity
|
# Define mesh for optic conductivity
|
||||||
@ -1291,8 +1299,8 @@ class SumkDFTTools(SumkDFT):
|
|||||||
A_kw[isp][A_i, A_i, iw]).trace().real * self.bz_weights[ik])
|
A_kw[isp][A_i, A_i, iw]).trace().real * self.bz_weights[ik])
|
||||||
|
|
||||||
for direction in self.directions:
|
for direction in self.directions:
|
||||||
self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y: x + y)
|
self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y: x + y) / self.cell_vol / self.n_symmetries)
|
||||||
/ self.cellvolume(self.lattice_type, self.lattice_constants, self.lattice_angles)[1] / self.n_symmetries)
|
|
||||||
|
|
||||||
def transport_coefficient(self, direction, iq, n, beta, method=None):
|
def transport_coefficient(self, direction, iq, n, beta, method=None):
|
||||||
r"""
|
r"""
|
||||||
|
|||||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
@ -4,6 +4,7 @@ set(all_tests
|
|||||||
elk_equiv_convert
|
elk_equiv_convert
|
||||||
elk_bands_convert
|
elk_bands_convert
|
||||||
elk_bandcharacter_convert
|
elk_bandcharacter_convert
|
||||||
|
elk_transport_convert
|
||||||
)
|
)
|
||||||
|
|
||||||
file(GLOB all_test_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.py)
|
file(GLOB all_test_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.py)
|
||||||
|
|||||||
Binary file not shown.
Binary file not shown.
Binary file not shown.
Binary file not shown.
24
test/python/elk/elk_transport_convert.py
Normal file
24
test/python/elk/elk_transport_convert.py
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
import os
|
||||||
|
from h5 import *
|
||||||
|
from triqs.utility.comparison_tests import *
|
||||||
|
from triqs.utility.h5diff import h5diff
|
||||||
|
import triqs.utility.mpi as mpi
|
||||||
|
|
||||||
|
from triqs_dft_tools.converters import ElkConverter
|
||||||
|
#get current working directory path
|
||||||
|
cwd = format(os.getcwd())
|
||||||
|
#location of test directory
|
||||||
|
testdir = cwd+'/elk_transport_convert'
|
||||||
|
#change to test directory
|
||||||
|
os.chdir(testdir)
|
||||||
|
|
||||||
|
Converter = ElkConverter(filename='SrVO3', repacking=True)
|
||||||
|
Converter.hdf_file = 'elk_transport_convert.out.h5'
|
||||||
|
Converter.convert_dft_input()
|
||||||
|
Converter.convert_transport_input()
|
||||||
|
|
||||||
|
if mpi.is_master_node():
|
||||||
|
h5diff('elk_transport_convert.out.h5','elk_transport_convert.ref.h5')
|
||||||
|
|
||||||
|
#return to cwd
|
||||||
|
os.chdir(cwd)
|
||||||
1
test/python/elk/elk_transport_convert/EFERMI.OUT
Normal file
1
test/python/elk/elk_transport_convert/EFERMI.OUT
Normal file
@ -0,0 +1 @@
|
|||||||
|
0.3195858311
|
||||||
452
test/python/elk/elk_transport_convert/EIGVAL.OUT
Normal file
452
test/python/elk/elk_transport_convert/EIGVAL.OUT
Normal file
@ -0,0 +1,452 @@
|
|||||||
|
10 : nkpt
|
||||||
|
41 : nstsv
|
||||||
|
|
||||||
|
1 0.000000000 0.000000000 0.000000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080512267 2.000000000
|
||||||
|
2 -1.131321703 2.000000000
|
||||||
|
3 -1.131321703 2.000000000
|
||||||
|
4 -1.131321703 2.000000000
|
||||||
|
5 -0.9440995962 2.000000000
|
||||||
|
6 -0.4008824873 2.000000000
|
||||||
|
7 -0.3552791000 2.000000000
|
||||||
|
8 -0.3552791000 2.000000000
|
||||||
|
9 -0.2842140945 2.000000000
|
||||||
|
10 -0.2842140945 2.000000000
|
||||||
|
11 -0.2842140945 2.000000000
|
||||||
|
12 0.1240445701 2.000000000
|
||||||
|
13 0.1240445701 2.000000000
|
||||||
|
14 0.1240445701 2.000000000
|
||||||
|
15 0.1963657132 2.000000000
|
||||||
|
16 0.1963657132 2.000000000
|
||||||
|
17 0.1963657132 2.000000000
|
||||||
|
18 0.2274578760 1.999999992
|
||||||
|
19 0.2274578760 1.999999992
|
||||||
|
20 0.2274578760 1.999999992
|
||||||
|
21 0.2789989931 1.999610736
|
||||||
|
22 0.2789989931 1.999610736
|
||||||
|
23 0.2789989931 1.999610736
|
||||||
|
24 0.3630465670 0.2125849074E-03
|
||||||
|
25 0.3630465670 0.2125849074E-03
|
||||||
|
26 0.4679515512 0.5451436638E-13
|
||||||
|
27 0.4679515512 0.5451436638E-13
|
||||||
|
28 0.4816851639 0.3026205990E-14
|
||||||
|
29 0.6363678094 0.000000000
|
||||||
|
30 0.6363678094 0.000000000
|
||||||
|
31 0.6363678094 0.000000000
|
||||||
|
32 0.7998166430 0.000000000
|
||||||
|
33 0.8808469236 0.000000000
|
||||||
|
34 0.8808469236 0.000000000
|
||||||
|
35 0.8808469236 0.000000000
|
||||||
|
36 1.065275448 0.000000000
|
||||||
|
37 1.106537298 0.000000000
|
||||||
|
38 1.106537298 0.000000000
|
||||||
|
39 1.106537298 0.000000000
|
||||||
|
40 1.114329639 0.000000000
|
||||||
|
41 1.114329639 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080514726 2.000000000
|
||||||
|
2 -1.131961789 2.000000000
|
||||||
|
3 -1.131259898 2.000000000
|
||||||
|
4 -1.131259898 2.000000000
|
||||||
|
5 -0.9434733782 2.000000000
|
||||||
|
6 -0.4030932930 2.000000000
|
||||||
|
7 -0.3558005147 2.000000000
|
||||||
|
8 -0.3545784259 2.000000000
|
||||||
|
9 -0.2829968758 2.000000000
|
||||||
|
10 -0.2829968758 2.000000000
|
||||||
|
11 -0.2705339640 2.000000000
|
||||||
|
12 0.9562813155E-01 2.000000000
|
||||||
|
13 0.1229027827 2.000000000
|
||||||
|
14 0.1229027827 2.000000000
|
||||||
|
15 0.1683668952 2.000000000
|
||||||
|
16 0.1683668952 2.000000000
|
||||||
|
17 0.1776091949 2.000000000
|
||||||
|
18 0.1784639199 2.000000000
|
||||||
|
19 0.2167716847 1.999999999
|
||||||
|
20 0.2167716847 1.999999999
|
||||||
|
21 0.2813385282 1.999363080
|
||||||
|
22 0.3214745569 0.8037742202
|
||||||
|
23 0.3214745569 0.8037742202
|
||||||
|
24 0.3633365372 0.1999973668E-03
|
||||||
|
25 0.4144489485 0.4246708330E-08
|
||||||
|
26 0.5095106025 0.8648154329E-17
|
||||||
|
27 0.5111416467 0.6134839477E-17
|
||||||
|
28 0.5351273961 0.3934381465E-19
|
||||||
|
29 0.6324102684 0.000000000
|
||||||
|
30 0.6642607449 0.000000000
|
||||||
|
31 0.6642607449 0.000000000
|
||||||
|
32 0.7960190565 0.000000000
|
||||||
|
33 0.8780457226 0.000000000
|
||||||
|
34 0.8780457226 0.000000000
|
||||||
|
35 0.8899244092 0.000000000
|
||||||
|
36 0.9651419141 0.000000000
|
||||||
|
37 1.041838225 0.000000000
|
||||||
|
38 1.050394425 0.000000000
|
||||||
|
39 1.073147780 0.000000000
|
||||||
|
40 1.073147780 0.000000000
|
||||||
|
41 1.117669614 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080513814 2.000000000
|
||||||
|
2 -1.132561075 2.000000000
|
||||||
|
3 -1.131197618 2.000000000
|
||||||
|
4 -1.131197618 2.000000000
|
||||||
|
5 -0.9428429913 2.000000000
|
||||||
|
6 -0.4084840747 2.000000000
|
||||||
|
7 -0.3538218960 2.000000000
|
||||||
|
8 -0.3493956129 2.000000000
|
||||||
|
9 -0.2817566654 2.000000000
|
||||||
|
10 -0.2817566654 2.000000000
|
||||||
|
11 -0.2598241913 2.000000000
|
||||||
|
12 0.6750008399E-01 2.000000000
|
||||||
|
13 0.1234064938 2.000000000
|
||||||
|
14 0.1234064938 2.000000000
|
||||||
|
15 0.1468471185 2.000000000
|
||||||
|
16 0.1475592965 2.000000000
|
||||||
|
17 0.1475592965 2.000000000
|
||||||
|
18 0.1641591895 2.000000000
|
||||||
|
19 0.2112547815 2.000000000
|
||||||
|
20 0.2112547815 2.000000000
|
||||||
|
21 0.2837216985 1.998948331
|
||||||
|
22 0.3521551601 0.2103206695E-02
|
||||||
|
23 0.3521551601 0.2103206695E-02
|
||||||
|
24 0.3636863396 0.1858002276E-03
|
||||||
|
25 0.4484244397 0.3325073415E-11
|
||||||
|
26 0.5555227437 0.5372873872E-21
|
||||||
|
27 0.5580564637 0.000000000
|
||||||
|
28 0.6281545481 0.000000000
|
||||||
|
29 0.6332768152 0.000000000
|
||||||
|
30 0.6924711839 0.000000000
|
||||||
|
31 0.6924711839 0.000000000
|
||||||
|
32 0.7832042427 0.000000000
|
||||||
|
33 0.7952492737 0.000000000
|
||||||
|
34 0.8783043671 0.000000000
|
||||||
|
35 0.8783043671 0.000000000
|
||||||
|
36 0.9263470155 0.000000000
|
||||||
|
37 0.9863700604 0.000000000
|
||||||
|
38 1.036707628 0.000000000
|
||||||
|
39 1.044288631 0.000000000
|
||||||
|
40 1.044288631 0.000000000
|
||||||
|
41 1.063730137 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080511824 2.000000000
|
||||||
|
2 -1.131887251 2.000000000
|
||||||
|
3 -1.131837766 2.000000000
|
||||||
|
4 -1.131197033 2.000000000
|
||||||
|
5 -0.9429401838 2.000000000
|
||||||
|
6 -0.3974605375 2.000000000
|
||||||
|
7 -0.3620566958 2.000000000
|
||||||
|
8 -0.3528729546 2.000000000
|
||||||
|
9 -0.2816876954 2.000000000
|
||||||
|
10 -0.2755592785 2.000000000
|
||||||
|
11 -0.2700482434 2.000000000
|
||||||
|
12 0.8549464459E-01 2.000000000
|
||||||
|
13 0.1039850679 2.000000000
|
||||||
|
14 0.1197592033 2.000000000
|
||||||
|
15 0.1234063156 2.000000000
|
||||||
|
16 0.1534190222 2.000000000
|
||||||
|
17 0.1754124394 2.000000000
|
||||||
|
18 0.1903080757 2.000000000
|
||||||
|
19 0.1940948092 2.000000000
|
||||||
|
20 0.2141595996 2.000000000
|
||||||
|
21 0.3194426267 1.015072311
|
||||||
|
22 0.3245022138 0.5242393087
|
||||||
|
23 0.3329176927 0.1139393554
|
||||||
|
24 0.3879793546 0.1117036787E-05
|
||||||
|
25 0.4476081414 0.3948501584E-11
|
||||||
|
26 0.5410409716 0.1132975528E-19
|
||||||
|
27 0.5568849735 0.4033323986E-21
|
||||||
|
28 0.5593991787 0.000000000
|
||||||
|
29 0.6584128149 0.000000000
|
||||||
|
30 0.6721177465 0.000000000
|
||||||
|
31 0.6729437336 0.000000000
|
||||||
|
32 0.7949103648 0.000000000
|
||||||
|
33 0.8324112924 0.000000000
|
||||||
|
34 0.8621320579 0.000000000
|
||||||
|
35 0.8969048533 0.000000000
|
||||||
|
36 0.9027046018 0.000000000
|
||||||
|
37 1.007408242 0.000000000
|
||||||
|
38 1.029501374 0.000000000
|
||||||
|
39 1.074339136 0.000000000
|
||||||
|
40 1.076893891 0.000000000
|
||||||
|
41 1.128751369 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080516644 2.000000000
|
||||||
|
2 -1.132505567 2.000000000
|
||||||
|
3 -1.131831469 2.000000000
|
||||||
|
4 -1.131188930 2.000000000
|
||||||
|
5 -0.9424033497 2.000000000
|
||||||
|
6 -0.3957960711 2.000000000
|
||||||
|
7 -0.3591814716 2.000000000
|
||||||
|
8 -0.3541178510 2.000000000
|
||||||
|
9 -0.2803661842 2.000000000
|
||||||
|
10 -0.2742954844 2.000000000
|
||||||
|
11 -0.2649640993 2.000000000
|
||||||
|
12 0.6529285235E-01 2.000000000
|
||||||
|
13 0.8559456474E-01 2.000000000
|
||||||
|
14 0.9996644008E-01 2.000000000
|
||||||
|
15 0.1245856132 2.000000000
|
||||||
|
16 0.1368456129 2.000000000
|
||||||
|
17 0.1700010221 2.000000000
|
||||||
|
18 0.1826328474 2.000000000
|
||||||
|
19 0.1855885093 2.000000000
|
||||||
|
20 0.2170695333 1.999999999
|
||||||
|
21 0.3223628472 0.7157458658
|
||||||
|
22 0.3515221243 0.2402663417E-02
|
||||||
|
23 0.3543219376 0.1333364737E-02
|
||||||
|
24 0.3924661480 0.4343671841E-06
|
||||||
|
25 0.4810317048 0.3472496309E-14
|
||||||
|
26 0.5824775475 0.000000000
|
||||||
|
27 0.6006434357 0.000000000
|
||||||
|
28 0.6229744407 0.000000000
|
||||||
|
29 0.6657928700 0.000000000
|
||||||
|
30 0.6890579125 0.000000000
|
||||||
|
31 0.6988920450 0.000000000
|
||||||
|
32 0.7600560242 0.000000000
|
||||||
|
33 0.7996811574 0.000000000
|
||||||
|
34 0.8243744493 0.000000000
|
||||||
|
35 0.8498666471 0.000000000
|
||||||
|
36 0.8644616802 0.000000000
|
||||||
|
37 0.9690775661 0.000000000
|
||||||
|
38 0.9869076605 0.000000000
|
||||||
|
39 1.034865758 0.000000000
|
||||||
|
40 1.123730309 0.000000000
|
||||||
|
41 1.128370388 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080520955 2.000000000
|
||||||
|
2 -1.132455893 2.000000000
|
||||||
|
3 -1.132455893 2.000000000
|
||||||
|
4 -1.131189005 2.000000000
|
||||||
|
5 -0.9419600614 2.000000000
|
||||||
|
6 -0.3708405682 2.000000000
|
||||||
|
7 -0.3675324333 2.000000000
|
||||||
|
8 -0.3675324333 2.000000000
|
||||||
|
9 -0.2789504718 2.000000000
|
||||||
|
10 -0.2680552053 2.000000000
|
||||||
|
11 -0.2680552053 2.000000000
|
||||||
|
12 0.5666224095E-01 2.000000000
|
||||||
|
13 0.5997879306E-01 2.000000000
|
||||||
|
14 0.7470879262E-01 2.000000000
|
||||||
|
15 0.1270249798 2.000000000
|
||||||
|
16 0.1270249798 2.000000000
|
||||||
|
17 0.1634405624 2.000000000
|
||||||
|
18 0.1830815204 2.000000000
|
||||||
|
19 0.1830815204 2.000000000
|
||||||
|
20 0.2395374308 1.999999904
|
||||||
|
21 0.3512454267 0.2546590200E-02
|
||||||
|
22 0.3512454267 0.2546590200E-02
|
||||||
|
23 0.3645272715 0.1556573220E-03
|
||||||
|
24 0.4011213198 0.7023398731E-07
|
||||||
|
25 0.5183058971 0.1357696728E-17
|
||||||
|
26 0.6064363025 0.000000000
|
||||||
|
27 0.6159845550 0.000000000
|
||||||
|
28 0.6990405455 0.000000000
|
||||||
|
29 0.6990405455 0.000000000
|
||||||
|
30 0.7103510551 0.000000000
|
||||||
|
31 0.7103510551 0.000000000
|
||||||
|
32 0.7116459075 0.000000000
|
||||||
|
33 0.7967523170 0.000000000
|
||||||
|
34 0.8017254737 0.000000000
|
||||||
|
35 0.8017254737 0.000000000
|
||||||
|
36 0.8135562157 0.000000000
|
||||||
|
37 0.8435908413 0.000000000
|
||||||
|
38 0.9580560026 0.000000000
|
||||||
|
39 1.078260584 0.000000000
|
||||||
|
40 1.131358055 0.000000000
|
||||||
|
41 1.131358055 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080515480 2.000000000
|
||||||
|
2 -1.131875431 2.000000000
|
||||||
|
3 -1.131806375 2.000000000
|
||||||
|
4 -1.131806375 2.000000000
|
||||||
|
5 -0.9424519916 2.000000000
|
||||||
|
6 -0.3896791846 2.000000000
|
||||||
|
7 -0.3569554902 2.000000000
|
||||||
|
8 -0.3569554902 2.000000000
|
||||||
|
9 -0.2818886539 2.000000000
|
||||||
|
10 -0.2818886539 2.000000000
|
||||||
|
11 -0.2672132865 2.000000000
|
||||||
|
12 0.7778773439E-01 2.000000000
|
||||||
|
13 0.1044082288 2.000000000
|
||||||
|
14 0.1044082288 2.000000000
|
||||||
|
15 0.1249079757 2.000000000
|
||||||
|
16 0.1249079757 2.000000000
|
||||||
|
17 0.1271323455 2.000000000
|
||||||
|
18 0.2064216329 2.000000000
|
||||||
|
19 0.2064216329 2.000000000
|
||||||
|
20 0.2182249352 1.999999999
|
||||||
|
21 0.3339101530 0.9346027504E-01
|
||||||
|
22 0.3374089046 0.4586259343E-01
|
||||||
|
23 0.3374089046 0.4586259343E-01
|
||||||
|
24 0.4469383856 0.4546378260E-11
|
||||||
|
25 0.4469383856 0.4546378260E-11
|
||||||
|
26 0.5645469555 0.000000000
|
||||||
|
27 0.5734209778 0.000000000
|
||||||
|
28 0.5734209778 0.000000000
|
||||||
|
29 0.6611308349 0.000000000
|
||||||
|
30 0.6611308349 0.000000000
|
||||||
|
31 0.6990720112 0.000000000
|
||||||
|
32 0.7649570882 0.000000000
|
||||||
|
33 0.8586395019 0.000000000
|
||||||
|
34 0.8600083874 0.000000000
|
||||||
|
35 0.8600083874 0.000000000
|
||||||
|
36 0.9037216713 0.000000000
|
||||||
|
37 1.014153721 0.000000000
|
||||||
|
38 1.014153721 0.000000000
|
||||||
|
39 1.058271567 0.000000000
|
||||||
|
40 1.081035969 0.000000000
|
||||||
|
41 1.081035969 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080519330 2.000000000
|
||||||
|
2 -1.132445030 2.000000000
|
||||||
|
3 -1.131812433 2.000000000
|
||||||
|
4 -1.131767460 2.000000000
|
||||||
|
5 -0.9419601107 2.000000000
|
||||||
|
6 -0.3836050557 2.000000000
|
||||||
|
7 -0.3586803274 2.000000000
|
||||||
|
8 -0.3507878002 2.000000000
|
||||||
|
9 -0.2892859169 2.000000000
|
||||||
|
10 -0.2733919633 2.000000000
|
||||||
|
11 -0.2729269023 2.000000000
|
||||||
|
12 0.6420364400E-01 2.000000000
|
||||||
|
13 0.8764166715E-01 2.000000000
|
||||||
|
14 0.9832186024E-01 2.000000000
|
||||||
|
15 0.1062635871 2.000000000
|
||||||
|
16 0.1087541531 2.000000000
|
||||||
|
17 0.1320397301 2.000000000
|
||||||
|
18 0.2052526469 2.000000000
|
||||||
|
19 0.2111116135 2.000000000
|
||||||
|
20 0.2216634623 1.999999998
|
||||||
|
21 0.3395176561 0.2966527106E-01
|
||||||
|
22 0.3566335978 0.8198117851E-03
|
||||||
|
23 0.3580795416 0.6047330188E-03
|
||||||
|
24 0.4456825310 0.5922207457E-11
|
||||||
|
25 0.4889223373 0.6595245603E-15
|
||||||
|
26 0.5891636945 0.000000000
|
||||||
|
27 0.6102905989 0.000000000
|
||||||
|
28 0.6180275857 0.000000000
|
||||||
|
29 0.6198651204 0.000000000
|
||||||
|
30 0.6847960902 0.000000000
|
||||||
|
31 0.7249584754 0.000000000
|
||||||
|
32 0.7388718839 0.000000000
|
||||||
|
33 0.8161833084 0.000000000
|
||||||
|
34 0.8171221211 0.000000000
|
||||||
|
35 0.8709181696 0.000000000
|
||||||
|
36 0.8867645532 0.000000000
|
||||||
|
37 1.002014258 0.000000000
|
||||||
|
38 1.012332882 0.000000000
|
||||||
|
39 1.019115042 0.000000000
|
||||||
|
40 1.021559343 0.000000000
|
||||||
|
41 1.047306053 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080522680 2.000000000
|
||||||
|
2 -1.132393654 2.000000000
|
||||||
|
3 -1.132393654 2.000000000
|
||||||
|
4 -1.131754560 2.000000000
|
||||||
|
5 -0.9415133934 2.000000000
|
||||||
|
6 -0.3596386819 2.000000000
|
||||||
|
7 -0.3591852398 2.000000000
|
||||||
|
8 -0.3591852398 2.000000000
|
||||||
|
9 -0.2880959662 2.000000000
|
||||||
|
10 -0.2806251690 2.000000000
|
||||||
|
11 -0.2806251690 2.000000000
|
||||||
|
12 0.5632752636E-01 2.000000000
|
||||||
|
13 0.7491772650E-01 2.000000000
|
||||||
|
14 0.7929794789E-01 2.000000000
|
||||||
|
15 0.1088909407 2.000000000
|
||||||
|
16 0.1088909407 2.000000000
|
||||||
|
17 0.1098550334 2.000000000
|
||||||
|
18 0.2164950169 1.999999999
|
||||||
|
19 0.2164950169 1.999999999
|
||||||
|
20 0.2410648719 1.999999868
|
||||||
|
21 0.3604113155 0.3701939464E-03
|
||||||
|
22 0.3604113155 0.3701939464E-03
|
||||||
|
23 0.3684696462 0.6788161140E-04
|
||||||
|
24 0.4636321561 0.1353371421E-12
|
||||||
|
25 0.5182938651 0.1361140024E-17
|
||||||
|
26 0.5766230558 0.000000000
|
||||||
|
27 0.6015538186 0.000000000
|
||||||
|
28 0.6015538186 0.000000000
|
||||||
|
29 0.6440236851 0.000000000
|
||||||
|
30 0.6771736402 0.000000000
|
||||||
|
31 0.7573192704 0.000000000
|
||||||
|
32 0.7573192704 0.000000000
|
||||||
|
33 0.7888295933 0.000000000
|
||||||
|
34 0.8361736752 0.000000000
|
||||||
|
35 0.8661545522 0.000000000
|
||||||
|
36 0.8942150917 0.000000000
|
||||||
|
37 0.8942150917 0.000000000
|
||||||
|
38 0.9782302280 0.000000000
|
||||||
|
39 1.024092075 0.000000000
|
||||||
|
40 1.057377171 0.000000000
|
||||||
|
41 1.057377171 0.000000000
|
||||||
|
|
||||||
|
|
||||||
|
10 0.5000000000 0.5000000000 0.5000000000 : k-point, vkl
|
||||||
|
(state, eigenvalue and occupancy below)
|
||||||
|
1 -2.080527855 2.000000000
|
||||||
|
2 -1.132357683 2.000000000
|
||||||
|
3 -1.132357683 2.000000000
|
||||||
|
4 -1.132357683 2.000000000
|
||||||
|
5 -0.9410634384 2.000000000
|
||||||
|
6 -0.3473114993 2.000000000
|
||||||
|
7 -0.3473114993 2.000000000
|
||||||
|
8 -0.3473114993 2.000000000
|
||||||
|
9 -0.2965931205 2.000000000
|
||||||
|
10 -0.2965931205 2.000000000
|
||||||
|
11 -0.2965931205 2.000000000
|
||||||
|
12 0.4838027108E-01 2.000000000
|
||||||
|
13 0.7515130093E-01 2.000000000
|
||||||
|
14 0.7515130093E-01 2.000000000
|
||||||
|
15 0.9826324489E-01 2.000000000
|
||||||
|
16 0.9826324489E-01 2.000000000
|
||||||
|
17 0.9826324489E-01 2.000000000
|
||||||
|
18 0.2427459837 1.999999811
|
||||||
|
19 0.2427459837 1.999999811
|
||||||
|
20 0.2427459837 1.999999811
|
||||||
|
21 0.3727487023 0.2757673925E-04
|
||||||
|
22 0.3727487023 0.2757673925E-04
|
||||||
|
23 0.3727487023 0.2757673925E-04
|
||||||
|
24 0.5184055902 0.1329499565E-17
|
||||||
|
25 0.5184055902 0.1329499565E-17
|
||||||
|
26 0.5489625930 0.2137846515E-20
|
||||||
|
27 0.5489625930 0.2137846515E-20
|
||||||
|
28 0.5489625930 0.2137846515E-20
|
||||||
|
29 0.6285993875 0.000000000
|
||||||
|
30 0.7678355226 0.000000000
|
||||||
|
31 0.7678355226 0.000000000
|
||||||
|
32 0.7814941986 0.000000000
|
||||||
|
33 0.7814941986 0.000000000
|
||||||
|
34 0.7814941986 0.000000000
|
||||||
|
35 0.8648326754 0.000000000
|
||||||
|
36 0.9932575682 0.000000000
|
||||||
|
37 0.9932575682 0.000000000
|
||||||
|
38 0.9932575682 0.000000000
|
||||||
|
39 1.011442529 0.000000000
|
||||||
|
40 1.011442529 0.000000000
|
||||||
|
41 1.011442529 0.000000000
|
||||||
|
|
||||||
31
test/python/elk/elk_transport_convert/GEOMETRY.OUT
Normal file
31
test/python/elk/elk_transport_convert/GEOMETRY.OUT
Normal file
@ -0,0 +1,31 @@
|
|||||||
|
|
||||||
|
scale
|
||||||
|
1.0
|
||||||
|
|
||||||
|
scale1
|
||||||
|
1.0
|
||||||
|
|
||||||
|
scale2
|
||||||
|
1.0
|
||||||
|
|
||||||
|
scale3
|
||||||
|
1.0
|
||||||
|
|
||||||
|
avec
|
||||||
|
7.260500000 0.000000000 0.000000000
|
||||||
|
0.000000000 7.260500000 0.000000000
|
||||||
|
0.000000000 0.000000000 7.260500000
|
||||||
|
|
||||||
|
atoms
|
||||||
|
3 : nspecies
|
||||||
|
'Sr.in' : spfname
|
||||||
|
1 : natoms; atpos, bfcmt below
|
||||||
|
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||||
|
'V.in' : spfname
|
||||||
|
1 : natoms; atpos, bfcmt below
|
||||||
|
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||||
|
'O.in' : spfname
|
||||||
|
3 : natoms; atpos, bfcmt below
|
||||||
|
0.00000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||||
|
0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||||
|
0.50000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||||
11
test/python/elk/elk_transport_convert/KPOINTS.OUT
Normal file
11
test/python/elk/elk_transport_convert/KPOINTS.OUT
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
10 : nkpt; k-point, vkl, wkpt, nmat below
|
||||||
|
1 0.000000000 0.000000000 0.000000000 0.1562500000E-01 401
|
||||||
|
2 0.2500000000 0.000000000 0.000000000 0.9375000000E-01 397
|
||||||
|
3 0.5000000000 0.000000000 0.000000000 0.4687500000E-01 372
|
||||||
|
4 0.2500000000 0.2500000000 0.000000000 0.1875000000 374
|
||||||
|
5 0.5000000000 0.2500000000 0.000000000 0.1875000000 386
|
||||||
|
6 0.5000000000 0.5000000000 0.000000000 0.4687500000E-01 392
|
||||||
|
7 0.2500000000 0.2500000000 0.2500000000 0.1250000000 386
|
||||||
|
8 0.5000000000 0.2500000000 0.2500000000 0.1875000000 386
|
||||||
|
9 0.5000000000 0.5000000000 0.2500000000 0.9375000000E-01 388
|
||||||
|
10 0.5000000000 0.5000000000 0.5000000000 0.1562500000E-01 396
|
||||||
41
test/python/elk/elk_transport_convert/LATTICE.OUT
Normal file
41
test/python/elk/elk_transport_convert/LATTICE.OUT
Normal file
@ -0,0 +1,41 @@
|
|||||||
|
|
||||||
|
+----------------------------+
|
||||||
|
| Real-space lattice vectors |
|
||||||
|
+----------------------------+
|
||||||
|
|
||||||
|
vector a1 : 7.260500000 0.000000000 0.000000000
|
||||||
|
vector a2 : 0.000000000 7.260500000 0.000000000
|
||||||
|
vector a3 : 0.000000000 0.000000000 7.260500000
|
||||||
|
|
||||||
|
Stored column-wise as a matrix :
|
||||||
|
7.260500000 0.000000000 0.000000000
|
||||||
|
0.000000000 7.260500000 0.000000000
|
||||||
|
0.000000000 0.000000000 7.260500000
|
||||||
|
|
||||||
|
Inverse of matrix :
|
||||||
|
0.1377315612 0.000000000 0.000000000
|
||||||
|
0.000000000 0.1377315612 0.000000000
|
||||||
|
0.000000000 0.000000000 0.1377315612
|
||||||
|
|
||||||
|
Unit cell volume : 382.7362428
|
||||||
|
|
||||||
|
|
||||||
|
+----------------------------------+
|
||||||
|
| Reciprocal-space lattice vectors |
|
||||||
|
+----------------------------------+
|
||||||
|
|
||||||
|
vector b1 : 0.8653929216 0.000000000 0.000000000
|
||||||
|
vector b2 : 0.000000000 0.8653929216 0.000000000
|
||||||
|
vector b3 : 0.000000000 0.000000000 0.8653929216
|
||||||
|
|
||||||
|
Stored column-wise as a matrix :
|
||||||
|
0.8653929216 0.000000000 0.000000000
|
||||||
|
0.000000000 0.8653929216 0.000000000
|
||||||
|
0.000000000 0.000000000 0.8653929216
|
||||||
|
|
||||||
|
Inverse of matrix :
|
||||||
|
1.155544464 0.000000000 0.000000000
|
||||||
|
0.000000000 1.155544464 0.000000000
|
||||||
|
0.000000000 0.000000000 1.155544464
|
||||||
|
|
||||||
|
Brillouin zone volume : 0.6480970070
|
||||||
BIN
test/python/elk/elk_transport_convert/PMAT.OUT
Normal file
BIN
test/python/elk/elk_transport_convert/PMAT.OUT
Normal file
Binary file not shown.
8
test/python/elk/elk_transport_convert/PROJ.OUT
Normal file
8
test/python/elk/elk_transport_convert/PROJ.OUT
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
1 10 1 0 5 : nproj, nkpt, nspinor, spinorb, natmtot
|
||||||
|
1 : Proj index
|
||||||
|
2 1 2 3 : Species index, natoms, l, lm submatrix size
|
||||||
|
1 : Subset no. of equivalent atoms
|
||||||
|
1 2 : atom, spatom
|
||||||
|
3 4 5 : lm indices
|
||||||
|
1 : Cubic Harmonics
|
||||||
|
|
||||||
580
test/python/elk/elk_transport_convert/SYMCRYS.OUT
Normal file
580
test/python/elk/elk_transport_convert/SYMCRYS.OUT
Normal file
@ -0,0 +1,580 @@
|
|||||||
|
|
||||||
|
(translation vectors and rotation matrices are in lattice coordinates)
|
||||||
|
|
||||||
|
48 : nsymcrys
|
||||||
|
|
||||||
|
Crystal symmetry : 1
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 2
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
-1 0 0
|
||||||
|
0 -1 0
|
||||||
|
0 0 -1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 3
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
-1 0 0
|
||||||
|
0 0 -1
|
||||||
|
0 -1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 4
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
-1 0 0
|
||||||
|
0 0 -1
|
||||||
|
0 1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 5
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
-1 0 0
|
||||||
|
0 0 1
|
||||||
|
0 -1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 6
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
-1 0 0
|
||||||
|
0 0 1
|
||||||
|
0 1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 7
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
-1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 -1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 8
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
-1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 9
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 -1 0
|
||||||
|
-1 0 0
|
||||||
|
0 0 -1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 10
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 -1 0
|
||||||
|
-1 0 0
|
||||||
|
0 0 1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 11
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 -1 0
|
||||||
|
0 0 -1
|
||||||
|
-1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 12
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 -1 0
|
||||||
|
0 0 -1
|
||||||
|
1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 13
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 -1 0
|
||||||
|
0 0 1
|
||||||
|
-1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 14
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 -1 0
|
||||||
|
0 0 1
|
||||||
|
1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 15
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 -1 0
|
||||||
|
1 0 0
|
||||||
|
0 0 -1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 16
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 -1 0
|
||||||
|
1 0 0
|
||||||
|
0 0 1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 17
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 -1
|
||||||
|
-1 0 0
|
||||||
|
0 -1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 18
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 -1
|
||||||
|
-1 0 0
|
||||||
|
0 1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 19
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 -1
|
||||||
|
0 -1 0
|
||||||
|
-1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 20
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 -1
|
||||||
|
0 -1 0
|
||||||
|
1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 21
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 -1
|
||||||
|
0 1 0
|
||||||
|
-1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 22
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 -1
|
||||||
|
0 1 0
|
||||||
|
1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 23
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 -1
|
||||||
|
1 0 0
|
||||||
|
0 -1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 24
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 -1
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 25
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 1
|
||||||
|
-1 0 0
|
||||||
|
0 -1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 26
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 1
|
||||||
|
-1 0 0
|
||||||
|
0 1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 27
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 1
|
||||||
|
0 -1 0
|
||||||
|
-1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 28
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 1
|
||||||
|
0 -1 0
|
||||||
|
1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 29
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 1
|
||||||
|
0 1 0
|
||||||
|
-1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 30
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 1
|
||||||
|
0 1 0
|
||||||
|
1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 31
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 1
|
||||||
|
1 0 0
|
||||||
|
0 -1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 32
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 0 1
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 33
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 1 0
|
||||||
|
-1 0 0
|
||||||
|
0 0 -1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 34
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 1 0
|
||||||
|
-1 0 0
|
||||||
|
0 0 1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 35
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 1 0
|
||||||
|
0 0 -1
|
||||||
|
-1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 36
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 1 0
|
||||||
|
0 0 -1
|
||||||
|
1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 37
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
-1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 38
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
1 0 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 39
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 1 0
|
||||||
|
1 0 0
|
||||||
|
0 0 -1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 40
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
0 1 0
|
||||||
|
1 0 0
|
||||||
|
0 0 1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 41
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
1 0 0
|
||||||
|
0 -1 0
|
||||||
|
0 0 -1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 42
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
1 0 0
|
||||||
|
0 -1 0
|
||||||
|
0 0 1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 43
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
1 0 0
|
||||||
|
0 0 -1
|
||||||
|
0 -1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 44
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
1 0 0
|
||||||
|
0 0 -1
|
||||||
|
0 1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 45
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
1 0 0
|
||||||
|
0 0 1
|
||||||
|
0 -1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 46
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
1 0 0
|
||||||
|
0 0 1
|
||||||
|
0 1 0
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 47
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 -1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
|
|
||||||
|
Crystal symmetry : 48
|
||||||
|
spatial translation :
|
||||||
|
0.000000000 0.000000000 0.000000000
|
||||||
|
spatial rotation :
|
||||||
|
-1 0 0
|
||||||
|
0 -1 0
|
||||||
|
0 0 1
|
||||||
|
global spin rotation :
|
||||||
|
1 0 0
|
||||||
|
0 1 0
|
||||||
|
0 0 1
|
||||||
141
test/python/elk/elk_transport_convert/WANPROJ_L02_S02_A0001.OUT
Normal file
141
test/python/elk/elk_transport_convert/WANPROJ_L02_S02_A0001.OUT
Normal file
@ -0,0 +1,141 @@
|
|||||||
|
10 5 3 : number of k-points, lmmax, reduced lmmax
|
||||||
|
1 0.000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||||
|
1 12 28 : spinor index, minimum and maximum band indices
|
||||||
|
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||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.7795494640664351E-015 1.2776560365366689E-033 -0.48033027589968202 -0.30182410550742983 -0.42211967324074606 0.0000000000000000 0.0000000000000000 3.5748250748869175E-034 1.0724475224660752E-033 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -5.8038606982369813E-015 -1.2776560365366689E-033 0.48033027589968202 0.30182410550742983 0.42211967324074606 0.0000000000000000 0.0000000000000000 -3.5748250748869175E-034 -1.0724475224660752E-033 0.0000000000000000
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||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7105655955802212E-031 6.3882801826833444E-034 -6.6550957365569281E-017 -2.1138614120121491E-017 -4.6399095851368767E-017 0.0000000000000000 0.0000000000000000 2.7914921757873600E-018 8.3744765273620791E-018 0.0000000000000000
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||||||
|
|
||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.8255013034021984E-031 1.5172165433872943E-033 0.43321280875551299 -0.54988314907614744 -9.9775587396690527E-002 0.0000000000000000 0.0000000000000000 7.0219778256707301E-035 2.1065933477012192E-034 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6510026068043968E-031 3.7367733404265051E-015 0.28567371515838208 0.32639043313926341 -0.55844408562618808 0.0000000000000000 0.0000000000000000 -1.3618381237664447E-034 -4.0855143712993341E-034 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -5.6510026068043968E-031 3.7629626999920564E-015 0.28567371515838241 0.32639043313926330 -0.55844408562618786 0.0000000000000000 0.0000000000000000 1.3618381237664447E-034 4.0855143712993341E-034 0.0000000000000000
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||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8255013034021984E-031 -1.5172165433872943E-033 -0.43321280875551299 0.54988314907614744 9.9775587396690527E-002 0.0000000000000000 0.0000000000000000 -7.0219778256707301E-035 -2.1065933477012192E-034 0.0000000000000000
|
||||||
|
|
||||||
|
2 0.2500000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||||
|
1 12 28 : spinor index, minimum and maximum band indices
|
||||||
|
-1.1479430934821716E-015 -4.1201831605635411E-002 3.2486659603760099E-002 -0.12807750971585008 -0.14798916110561403 6.5050108630656391E-015 -1.5203412994034713E-016 -5.5437384367849923E-002 -4.7068691699284550E-002 3.8676270967438337E-015 0.28354081699962441 0.35108151134858573 2.0116336114354248E-015 -9.6208564025172474E-016 6.0267012407814007E-016 -3.6044046536419372E-017 -8.7189011147812559E-016
|
||||||
|
8.5377531061272291E-030 -3.2486659603760328E-002 -4.1201831605645070E-002 -0.14798916110561686 0.12807750971585027 -4.8386162189772038E-029 1.1319321334491101E-030 4.7068691699284550E-002 -5.5437384367842069E-002 -0.50000000588867755 -0.35108151134858362 0.28354081699963019 -1.4965863616643814E-029 7.1586280823072410E-030 -4.4832527087694744E-030 2.6846185502485039E-031 6.4859609978193888E-030
|
||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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||||||
|
9.6023541003411349E-030 3.2486659603757316E-002 4.1201831605643016E-002 0.14798916110561308 -0.12807750971584711 -5.4388032826178798E-029 1.2663340192084875E-030 -4.7068691699288519E-002 5.5437384367849549E-002 -0.50000000588868243 0.35108151134858584 -0.28354081699962064 -1.6806651697050644E-029 8.0332260598548725E-030 -5.0369932458614618E-030 2.9974335319816809E-031 7.2871449951516586E-030
|
||||||
|
1.1479430934821716E-015 4.1201831605635411E-002 -3.2486659603760099E-002 0.12807750971585008 0.14798916110561403 -6.5050108630656391E-015 1.5203412994034713E-016 5.5437384367849923E-002 4.7068691699284550E-002 -3.8676270967438337E-015 -0.28354081699962441 -0.35108151134858573 -2.0116336114354248E-015 9.6208564025172474E-016 -6.0267012407814007E-016 3.6044046536419372E-017 8.7189011147812559E-016
|
||||||
|
|
||||||
|
1.2026070503146559E-015 4.1201831605635363E-002 -3.2486659603760099E-002 0.12807750971584989 0.14798916110561408 -6.5050108630656391E-015 9.3099551480324920E-017 5.5437384367849923E-002 4.7068691699284480E-002 -3.8990903550046676E-015 -0.28354081699962458 -0.35108151134858545 -1.8585745323044683E-015 8.3089214385376231E-016 -5.7943794242433422E-016 1.6228362184643793E-017 8.3909173737863501E-016
|
||||||
|
-8.9875410208915991E-030 -3.2486659603757254E-002 -4.1201831605643023E-002 -0.14798916110561297 0.12807750971584725 4.8619734901916953E-029 -6.9690248987368002E-031 4.7068691699288415E-002 -5.5437384367849514E-002 0.50000000588868232 -0.35108151134858606 0.28354081699962030 1.3894100743379659E-029 -6.2126072080984171E-030 4.3312506232071474E-030 -1.2164973826120052E-031 -6.2721260719165434E-030
|
||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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||||||
|
-9.8628943930235077E-030 3.2486659603760279E-002 4.1201831605645146E-002 0.14798916110561680 -0.12807750971585041 5.3325135644498058E-029 -7.5837313976920981E-031 -4.7068691699284765E-002 5.5437384367842062E-002 0.50000000588867721 0.35108151134858406 -0.28354081699962996 1.5223248368559501E-029 -6.8005595393138963E-030 4.7480720351308591E-030 -1.3141386159899770E-031 -6.8758148150297549E-030
|
||||||
|
-1.2026070503146559E-015 -4.1201831605635363E-002 3.2486659603760099E-002 -0.12807750971584989 -0.14798916110561408 6.5050108630656391E-015 -9.3099551480324920E-017 -5.5437384367849923E-002 -4.7068691699284480E-002 3.8990903550046676E-015 0.28354081699962458 0.35108151134858545 1.8585745323044683E-015 -8.3089214385376231E-016 5.7943794242433422E-016 -1.6228362184643793E-017 -8.3909173737863501E-016
|
||||||
|
|
||||||
|
3 0.5000000000 0.000000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||||
|
1 12 27 : spinor index, minimum and maximum band indices
|
||||||
|
3.8301697230931260E-035 0.0000000000000000 -3.8473417400210853E-031 -1.4998533703594799E-014 -0.32186355830931351 3.8170613586327409E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 -8.5114882735402794E-035 -0.57790552524403449 -0.24692524177247691 4.1150949961117418E-014 -5.1068929641241676E-035 0.0000000000000000 0.0000000000000000
|
||||||
|
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|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
-3.2684114970394673E-033 0.0000000000000000 3.7571696679893411E-034 -1.3809106840985814E-032 -3.7975521566674866E-021 -3.2021849668353347E-020 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.70710678846348252 2.4566319383574014E-020 -5.7495181961827470E-020 0.0000000000000000 4.3578819960526231E-033 0.0000000000000000 0.0000000000000000
|
||||||
|
-3.8301697230931260E-035 0.0000000000000000 3.8473417400210853E-031 1.4998533703594799E-014 0.32186355830931351 -3.8170613586327409E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5114882735402794E-035 0.57790552524403449 0.24692524177247691 -4.1150949961117418E-014 5.1068929641241676E-035 0.0000000000000000 0.0000000000000000
|
||||||
|
|
||||||
|
6.4164108193376199E-017 0.0000000000000000 3.7571696679893412E-033 -1.2913794316588710E-031 1.5415557644344527E-019 -3.4300380962353796E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 -8.7157639921052461E-033 -7.3603942728612875E-018 -4.2755390331683307E-019 -2.4564375171018604E-032 -8.5552144257834928E-017 0.0000000000000000 0.0000000000000000
|
||||||
|
0.0000000000000000 0.0000000000000000 3.7774225529275110E-015 -1.3880436723964524E-013 -3.8170613586328082E-002 -0.32186355830931335 0.0000000000000000 0.0000000000000000 0.0000000000000000 -8.5114882735402794E-036 0.24692524177247693 -0.57790552524403405 -2.0961600145935875E-030 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
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|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
0.0000000000000000 0.0000000000000000 -3.7755202722709817E-015 1.3879660278213001E-013 3.8170613586328082E-002 0.32186355830931335 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.5114882735402794E-036 -0.24692524177247699 0.57790552524403405 2.0961600145935875E-030 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
-6.4164108193376199E-017 0.0000000000000000 -3.7571696679893412E-033 1.2913794316588710E-031 -1.5415557644344527E-019 3.4300380962353796E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.7157639921052461E-033 7.3603942728612875E-018 4.2755390331683307E-019 2.4564375171018604E-032 8.5552144257834928E-017 0.0000000000000000 0.0000000000000000
|
||||||
|
|
||||||
|
4 0.2500000000 0.2500000000 0.000000000 : k-point index, k-point (lattice coordinates)
|
||||||
|
1 12 28 : spinor index, minimum and maximum band indices
|
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|
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7 0.2500000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
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8 0.5000000000 0.2500000000 0.2500000000 : k-point index, k-point (lattice coordinates)
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|
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|
9 0.5000000000 0.5000000000 0.2500000000 : k-point index, k-point (lattice coordinates)
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|
1 12 26 : spinor index, minimum and maximum band indices
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||||||
|
0.0000000000000000 -1.8230783598022972E-014 0.19293299718525062 2.5466225671343455E-016 1.0409089582396298E-015 1.5326428947128836E-028 1.1573175490054142E-016 -1.3550276889043726E-016 0.0000000000000000 -1.8661991535287374E-014 -3.5152784546027826E-014 -0.46127742169477443 0.0000000000000000 1.9322950357351540E-015 0.0000000000000000
|
||||||
|
0.0000000000000000 7.1307488708024601E-029 -7.5579680122416447E-016 -0.27507746919793985 -9.1363091035742541E-002 2.7706028680412377E-014 1.4396808402775799E-002 4.5999674987817193E-002 0.0000000000000000 -0.58187627301991085 0.27401082087626072 1.8070107492244622E-015 0.0000000000000000 -7.5695833700634030E-030 0.0000000000000000
|
||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
0.0000000000000000 -1.1638664467388150E-028 1.2328740225980597E-015 -9.1363091035743693E-002 0.27507746919793874 6.6430297191598048E-014 4.5999674987818318E-002 -1.4396808402775334E-002 0.0000000000000000 -0.27401082087626039 -0.58187627301991118 5.6651283044966971E-014 0.0000000000000000 1.2347687478599862E-029 0.0000000000000000
|
||||||
|
0.0000000000000000 1.8230783598022972E-014 -0.19293299718525062 -2.5466225671343455E-016 -1.0409089582396298E-015 -1.5326428947128836E-028 -1.1573175490054142E-016 1.3550276889043726E-016 0.0000000000000000 1.8661991535287374E-014 3.5152784546027826E-014 0.46127742169477443 0.0000000000000000 -1.9322950357351540E-015 0.0000000000000000
|
||||||
|
|
||||||
|
0.0000000000000000 1.8209780391112807E-014 -0.19293299718525059 -2.6360054071206119E-016 -1.0849558116118420E-015 -1.6039482283692331E-028 -1.2080760720516328E-016 1.4098863375687541E-016 0.0000000000000000 1.8621223863448538E-014 3.5178394099917911E-014 0.46127742169477443 0.0000000000000000 -1.9322950357351540E-015 0.0000000000000000
|
||||||
|
0.0000000000000000 1.1931507925383082E-028 -1.2629814828551432E-015 9.1363091035743665E-002 -0.27507746919793874 -6.6430297191598061E-014 -4.5999674987818290E-002 1.4396808402775303E-002 0.0000000000000000 0.27401082087626039 0.58187627301991096 -5.6564282479981723E-014 0.0000000000000000 -1.2649224783478277E-029 0.0000000000000000
|
||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
0.0000000000000000 -7.6399142749002089E-029 8.0827335401526789E-016 0.27507746919793996 9.1363091035742680E-002 -2.7811681194123867E-014 -1.4396808402775827E-002 -4.5999674987817159E-002 0.0000000000000000 0.58187627301991085 -0.27401082087626094 -1.9324752852243200E-015 0.0000000000000000 8.0951553765635636E-030 0.0000000000000000
|
||||||
|
0.0000000000000000 -1.8209780391112807E-014 0.19293299718525059 2.6360054071206119E-016 1.0849558116118420E-015 1.6039482283692331E-028 1.2080760720516328E-016 -1.4098863375687541E-016 0.0000000000000000 -1.8621223863448538E-014 -3.5178394099917911E-014 -0.46127742169477443 0.0000000000000000 1.9322950357351540E-015 0.0000000000000000
|
||||||
|
|
||||||
|
10 0.5000000000 0.5000000000 0.5000000000 : k-point index, k-point (lattice coordinates)
|
||||||
|
1 12 28 : spinor index, minimum and maximum band indices
|
||||||
|
1.8148523246257962E-036 -1.8037678867527362E-031 0.0000000000000000 0.10927326990241099 -8.6606668049354504E-002 -0.25411162833313000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.36421554683710755 0.10704988537924737 -0.52141469054033052 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
7.2594092985031848E-036 -6.9437201456989725E-015 0.0000000000000000 -0.22220175151177129 0.12479335934108761 -0.13808360224645710 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.49331257156752850 0.30519835063327877 -0.28192657826638168 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
7.2594092985031848E-036 -6.9472764684368455E-015 0.0000000000000000 -0.22220175151177129 0.12479335934108766 -0.13808360224645716 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.49331257156752861 0.30519835063327866 -0.28192657826638179 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
-1.8148523246257962E-036 1.8037678867527362E-031 0.0000000000000000 -0.10927326990241099 8.6606668049354504E-002 0.25411162833313000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.36421554683710755 -0.10704988537924737 0.52141469054033052 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
|
||||||
|
-2.2364641157415879E-018 -3.9333031062017203E-018 0.0000000000000000 -1.8675142556531655E-018 7.9250467726595417E-020 6.0409650092118317E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 -2.3004004700794433E-018 -7.1582385332678389E-018 -3.7238990687529476E-018 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
-2.9037637194012739E-035 8.5695585101572758E-031 0.0000000000000000 0.15066458186921941 0.24686025324795799 -1.9346349950785817E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19993915125460091 0.55801452565309440 0.25422440281092951 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
-8.7112911582038217E-035 -8.5655986057627803E-031 0.0000000000000000 -0.15066458186921936 -0.24686025324795799 1.9346349950785831E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.19993915125460079 -0.55801452565309440 -0.25422440281092951 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
2.2364641157415879E-018 3.9333031062017203E-018 0.0000000000000000 1.8675142556531655E-018 -7.9250467726595417E-020 -6.0409650092118317E-019 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.3004004700794433E-018 7.1582385332678389E-018 3.7238990687529476E-018 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||||
|
|
||||||
42
test/python/elk/elk_transport_convert/elk.in
Normal file
42
test/python/elk/elk_transport_convert/elk.in
Normal file
@ -0,0 +1,42 @@
|
|||||||
|
tasks
|
||||||
|
0
|
||||||
|
120
|
||||||
|
805
|
||||||
|
|
||||||
|
ngridk
|
||||||
|
4 4 4
|
||||||
|
|
||||||
|
! Path for species files
|
||||||
|
sppath
|
||||||
|
'/home/elk-6.2.8/species/'
|
||||||
|
|
||||||
|
! Maximum length for G+k vectors
|
||||||
|
rgkmax
|
||||||
|
7.0
|
||||||
|
|
||||||
|
avec
|
||||||
|
7.260500000 0.000000000 0.000000000
|
||||||
|
0.000000000 7.260500000 0.000000000
|
||||||
|
0.000000000 0.000000000 7.260500000
|
||||||
|
|
||||||
|
atoms
|
||||||
|
3 : nspecies
|
||||||
|
'Sr.in' : spfname
|
||||||
|
1 : natoms; atposl, bfcmt below
|
||||||
|
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||||
|
'V.in' : spfname
|
||||||
|
1 : natoms; atposl, bfcmt below
|
||||||
|
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||||
|
'O.in' : spfname
|
||||||
|
3 : natoms; atposl, bfcmt below
|
||||||
|
0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||||
|
0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||||||
|
0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000
|
||||||
|
|
||||||
|
|
||||||
|
!Wannier projectors
|
||||||
|
wanproj !projector flag
|
||||||
|
1 !number of projectors - next 3 lines are repeated for each projector
|
||||||
|
2 2 3 !species, l, reduced max lm (rlmmax) value
|
||||||
|
7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
|
||||||
|
-0.294 0.27562 ![-8.0, 7.5] eV energy window
|
||||||
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Loading…
Reference in New Issue
Block a user