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https://github.com/triqs/dft_tools
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renamed converters from app_converter.py to app.py
* adapted all occurences of the converter script file names including the doc files * fixed one failing test: Py_basis_transformation.py
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@ -1,4 +1,4 @@
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from triqs_dft_tools.converters.wien2k_converter import Wien2kConverter
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from triqs_dft_tools.converters.wien2k import Wien2kConverter
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from triqs_dft_tools import SumkDFTTools
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from triqs_dft_tools import SumkDFTTools
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filename = 'Sr2RuO4'
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filename = 'Sr2RuO4'
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@ -128,7 +128,7 @@ Momentum resolved spectral function (with real-frequency self energy)
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Another quantity of interest is the momentum-resolved spectral function, which can directly be compared to ARPES
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Another quantity of interest is the momentum-resolved spectral function, which can directly be compared to ARPES
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experiments. First we have to execute `lapw1`, `lapw2 -almd` and :program:`dmftproj` with the `-band`
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experiments. First we have to execute `lapw1`, `lapw2 -almd` and :program:`dmftproj` with the `-band`
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option and use the :meth:`convert_bands_input <dft.converters.wien2k_converter.Wien2kConverter.convert_bands_input>`
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option and use the :meth:`convert_bands_input <dft.converters.wien2k.Wien2kConverter.convert_bands_input>`
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routine, which converts the required files (for a more detailed description see :ref:`conversion`). The spectral function is then calculated by typing::
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routine, which converts the required files (for a more detailed description see :ref:`conversion`). The spectral function is then calculated by typing::
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SK.spaghettis(broadening=0.01,plot_shift=0.0,plot_range=None,ishell=None,save_to_file='Akw_')
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SK.spaghettis(broadening=0.01,plot_shift=0.0,plot_range=None,ishell=None,save_to_file='Akw_')
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@ -87,7 +87,7 @@ matrix of the imaginary part, and then move on to the next :math:`\mathbf{k}`-po
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The converter itself is used as::
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The converter itself is used as::
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from triqs_dft_tools.converters.hk_converter import *
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from triqs_dft_tools.converters.hk import *
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Converter = HkConverter(filename = hkinputfile)
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Converter = HkConverter(filename = hkinputfile)
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Converter.convert_dft_input()
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Converter.convert_dft_input()
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@ -183,7 +183,7 @@ Running the VASP converter
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The actual conversion to a h5-file is performed with the orthonormalized projector functions readable by the :ref:`VaspConverter<refVASPconverter>` in the same fashion as with the other `DFTTools` converters::
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The actual conversion to a h5-file is performed with the orthonormalized projector functions readable by the :ref:`VaspConverter<refVASPconverter>` in the same fashion as with the other `DFTTools` converters::
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from triqs_dft_tools.converters.vasp_converter import *
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from triqs_dft_tools.converters.vasp import *
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Converter = VaspConverter(filename = 'vasp')
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Converter = VaspConverter(filename = 'vasp')
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Converter.convert_dft_input()
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Converter.convert_dft_input()
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@ -94,9 +94,9 @@ directory name):
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Now we convert these files into an hdf5 file that can be used for the
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Now we convert these files into an hdf5 file that can be used for the
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DMFT calculations. For this purpose we
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DMFT calculations. For this purpose we
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use the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. It is initialized as::
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use the python module :class:`Wien2kConverter <dft.converters.wien2k.Wien2kConverter>`. It is initialized as::
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.converters.wien2k import *
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Converter = Wien2kConverter(filename = case)
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Converter = Wien2kConverter(filename = case)
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The only necessary parameter to this construction is the parameter `filename`.
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The only necessary parameter to this construction is the parameter `filename`.
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@ -52,13 +52,13 @@ 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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Besides the self energy the Wien2k files read by the transport converter (:meth:`convert_transport_input <dft.converters.wien2k_converter.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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* :file:`.oubwin`: Contains the indices of the bands within the projected subspace (written by :program:`dmftproj`) for each k-point.
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* :file:`.oubwin`: Contains the indices of the bands within the projected subspace (written by :program:`dmftproj`) for each k-point.
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* :file:`.pmat`: This file is the output of the Wien2k optics package and contains the velocity (momentum) matrix elements between all bands in the desired energy
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* :file:`.pmat`: This file is the output of the Wien2k optics package and contains the velocity (momentum) matrix elements between all bands in the desired energy
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window for each k-point. How to use the optics package is described below.
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window for each k-point. How to use the optics package is described below.
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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_converter.Wien2kConverter.convert_dft_input>` needs to be called before :meth:`convert_transport_input <dft.converters.wien2k_converter.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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Wien2k optics package
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Wien2k optics package
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@ -84,7 +84,7 @@ Using the transport code
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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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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_converter import *
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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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from triqs_dft_tools.sumk_dft_tools import *
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Converter = Wien2kConverter(filename='case', repacking=True)
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Converter = Wien2kConverter(filename='case', repacking=True)
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@ -92,7 +92,7 @@ First we have to read the Wien2k files and store the relevant information in the
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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_converter.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 Wien2k 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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Additionally we need to read and set the self energy, the chemical potential and the double counting::
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@ -5,20 +5,20 @@ Converters
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Wien2k Converter
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Wien2k Converter
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----------------
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----------------
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.. autoclass:: triqs_dft_tools.converters.wien2k_converter.Wien2kConverter
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.. autoclass:: triqs_dft_tools.converters.wien2k.Wien2kConverter
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:members:
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:members:
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:special-members:
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:special-members:
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:show-inheritance:
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:show-inheritance:
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H(k) Converter
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H(k) Converter
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--------------
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--------------
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.. autoclass:: triqs_dft_tools.converters.hk_converter.HkConverter
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.. autoclass:: triqs_dft_tools.converters.hk.HkConverter
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:members:
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:members:
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:special-members:
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:special-members:
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Wannier90 Converter
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Wannier90 Converter
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-------------------
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-------------------
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.. autoclass:: triqs_dft_tools.converters.wannier90_converter.Wannier90Converter
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.. autoclass:: triqs_dft_tools.converters.wannier90.Wannier90Converter
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:members:
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:members:
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:special-members:
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:special-members:
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@ -53,7 +53,7 @@ PLOVASP reference, the classes / functions are sorted the way the converter uses
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VASP Converter
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VASP Converter
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-------------------
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-------------------
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.. _refVASPconverter:
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.. _refVASPconverter:
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.. autoclass:: triqs_dft_tools.converters.vasp_converter.VaspConverter
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.. autoclass:: triqs_dft_tools.converters.vasp.VaspConverter
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:members:
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:members:
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:special-members:
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:special-members:
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@ -1,5 +1,5 @@
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.converters.wien2k import *
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from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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import os
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import os
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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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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.converters.wien2k import *
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from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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# Creates the data directory, cd into it:
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# Creates the data directory, cd into it:
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import triqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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# Convert the input
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# Convert the input
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.converters.wien2k import *
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Converter = Wien2kConverter(filename = "Sr2MgOsO6_noSOC")
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Converter = Wien2kConverter(filename = "Sr2MgOsO6_noSOC")
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Converter.convert_dft_input()
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Converter.convert_dft_input()
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@ -1,3 +1,3 @@
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from triqs_dft_tools.converters.vasp_converter import *
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from triqs_dft_tools.converters.vasp import *
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Converter = VaspConverter(filename = 'nio')
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Converter = VaspConverter(filename = 'nio')
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Converter.convert_dft_input()
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Converter.convert_dft_input()
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@ -4,7 +4,7 @@ from h5 import HDFArchive
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from triqs_cthyb import *
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from triqs_cthyb import *
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from triqs.gf import *
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from triqs.gf import *
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.converters.wien2k import *
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dft_filename='SrVO3'
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dft_filename='SrVO3'
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beta = 40
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beta = 40
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@ -49,7 +49,7 @@ p["fit_min_n"] = 30
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p["fit_max_n"] = 60
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p["fit_max_n"] = 60
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# If conversion step was not done, we could do it here. Uncomment the lines it you want to do this.
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# If conversion step was not done, we could do it here. Uncomment the lines it you want to do this.
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#from triqs_dft_tools.converters.wien2k_converter import *
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#from triqs_dft_tools.converters.wien2k import *
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#Converter = Wien2kConverter(filename=dft_filename, repacking=True)
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#Converter = Wien2kConverter(filename=dft_filename, repacking=True)
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#Converter.convert_dft_input()
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#Converter.convert_dft_input()
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#mpi.barrier()
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#mpi.barrier()
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@ -11,7 +11,7 @@ from triqs.operators.util.U_matrix import *
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from triqs_cthyb import *
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from triqs_cthyb import *
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import triqs_cthyb.version as cthyb_version
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import triqs_cthyb.version as cthyb_version
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import triqs_dft_tools.version as dft_tools_version
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import triqs_dft_tools.version as dft_tools_version
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from triqs_dft_tools.converters.vasp_converter import *
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from triqs_dft_tools.converters.vasp import *
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import warnings
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import warnings
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@ -57,9 +57,9 @@ At the end of the run you see the density matrix in Wannier space:
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As you can see, there are off-diagonal elements between the :math:`d_{x^2-y^2}` and the :math:`d_{xy}` orbital.
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As you can see, there are off-diagonal elements between the :math:`d_{x^2-y^2}` and the :math:`d_{xy}` orbital.
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We convert the output to the hdf5 archive, using
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We convert the output to the hdf5 archive, using
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the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. A simple python script doing this is::
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the python module :class:`Wien2kConverter <dft.converters.wien2k.Wien2kConverter>`. A simple python script doing this is::
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.converters.wien2k import *
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Converter = Wien2kConverter(filename = "Sr2MgOsO6_noSOC")
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Converter = Wien2kConverter(filename = "Sr2MgOsO6_noSOC")
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Converter.convert_dft_input()
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Converter.convert_dft_input()
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As you can see, there are a lot of off-diagonal elements now, in particular also off-diagonal in spin space. This is just telling us that spin is not a good quantum number any more in the presence of SOC.
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As you can see, there are a lot of off-diagonal elements now, in particular also off-diagonal in spin space. This is just telling us that spin is not a good quantum number any more in the presence of SOC.
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We convert the output to the hdf5 archive, using
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We convert the output to the hdf5 archive, using
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the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. A simple python script doing this is::
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the python module :class:`Wien2kConverter <dft.converters.wien2k.Wien2kConverter>`. A simple python script doing this is::
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.converters.wien2k import *
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Converter = Wien2kConverter(filename = "Sr2MgOsO6_SOC")
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Converter = Wien2kConverter(filename = "Sr2MgOsO6_SOC")
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Converter.convert_dft_input()
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Converter.convert_dft_input()
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dmftproj
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dmftproj
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This program produces the necessary files for the conversion to the hdf5 file structure. This is done using
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This program produces the necessary files for the conversion to the hdf5 file structure. This is done using
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the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`.
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the python module :class:`Wien2kConverter <dft.converters.wien2k.Wien2kConverter>`.
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A simple python script that initialises the converter is::
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A simple python script that initialises the converter is::
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.converters.wien2k import *
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Converter = Wien2kConverter(filename = "SrVO3")
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Converter = Wien2kConverter(filename = "SrVO3")
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After initializing the interface module, we can now convert the input
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After initializing the interface module, we can now convert the input
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],
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],
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"source": [
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"source": [
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"# import VASPconverter\n",
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"# import VASPconverter\n",
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"from triqs_dft_tools.converters.vasp_converter import *\n",
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"from triqs_dft_tools.converters.vasp import *\n",
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"\n",
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"\n",
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"\n",
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"\n",
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"# create Converter\n",
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"# create Converter\n",
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#
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#
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##########################################################################
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##########################################################################
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from .wien2k_converter import Wien2kConverter
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from .wien2k import Wien2kConverter
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from .hk_converter import HkConverter
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from .hk import HkConverter
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from .vasp_converter import VaspConverter
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from .vasp import VaspConverter
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from .wannier90_converter import Wannier90Converter
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from .wannier90 import Wannier90Converter
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__all__ =['Wien2kConverter','HkConverter','Wannier90Converter','VaspConverter']
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__all__ =['Wien2kConverter','HkConverter','Wannier90Converter','VaspConverter']
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@ -251,7 +251,7 @@ class Wien2kConverter(ConverterTools):
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for it in things_to_set:
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for it in things_to_set:
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setattr(self, it, locals()[it])
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setattr(self, it, locals()[it])
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except StopIteration: # a more explicit error if the file is corrupted.
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except StopIteration: # a more explicit error if the file is corrupted.
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raise IOError("Wien2k_converter : reading file %s failed!" % self.dft_file)
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raise IOError("wien2k : reading file %s failed!" % self.dft_file)
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R.close()
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R.close()
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# Reading done!
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# Reading done!
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except KeyError:
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except KeyError:
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raise IOError("convert_bands_input : Needed data not found in hdf file. Consider calling convert_dft_input first!")
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raise IOError("convert_bands_input : Needed data not found in hdf file. Consider calling convert_dft_input first!")
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except StopIteration: # a more explicit error if the file is corrupted.
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except StopIteration: # a more explicit error if the file is corrupted.
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raise IOError("Wien2k_converter : reading file %s failed!" % self.band_file)
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raise IOError("wien2k : reading file %s failed!" % self.band_file)
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# Reading done!
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# Reading done!
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@ -496,7 +496,7 @@ class Wien2kConverter(ConverterTools):
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- symmetries from :file:`case.outputs`,
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- symmetries from :file:`case.outputs`,
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if those Wien2k files are present and stores the data in the hdf5 archive.
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if those Wien2k files are present and stores the data in the hdf5 archive.
|
||||||
This function is automatically called by :meth:`convert_dft_input <triqs_dft_tools.converters.wien2k_converter.Wien2kConverter.convert_dft_input>`.
|
This function is automatically called by :meth:`convert_dft_input <triqs_dft_tools.converters.wien2k.Wien2kConverter.convert_dft_input>`.
|
||||||
|
|
||||||
"""
|
"""
|
||||||
|
|
||||||
@ -779,7 +779,7 @@ class Wien2kConverter(ConverterTools):
|
|||||||
next(R) # imaginary part
|
next(R) # imaginary part
|
||||||
|
|
||||||
except StopIteration: # a more explicit error if the file is corrupted.
|
except StopIteration: # a more explicit error if the file is corrupted.
|
||||||
raise IOError("Wien2k_converter : reading file %s failed!" %symm_file)
|
raise IOError("wien2k : reading file %s failed!" %symm_file)
|
||||||
|
|
||||||
R.close()
|
R.close()
|
||||||
# Reading done!
|
# Reading done!
|
@ -17,7 +17,7 @@ def call_diagonalize(SK):
|
|||||||
SK.block_structure.transformation = None
|
SK.block_structure.transformation = None
|
||||||
return t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm
|
return t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm
|
||||||
|
|
||||||
SK = SumkDFT(hdf_file = 'SrVO3.h5', use_dft_blocks=True)
|
SK = SumkDFT(hdf_file = 'SrVO3.ref.h5', use_dft_blocks=True)
|
||||||
|
|
||||||
# only eal and dm are allowed
|
# only eal and dm are allowed
|
||||||
SK.block_structure.transformation = None
|
SK.block_structure.transformation = None
|
||||||
@ -71,7 +71,7 @@ for dmi in dm:
|
|||||||
|
|
||||||
|
|
||||||
# Test convert_operator
|
# Test convert_operator
|
||||||
SK = SumkDFT(hdf_file = 'SrVO3.h5', use_dft_blocks=True)
|
SK = SumkDFT(hdf_file = 'SrVO3.ref.h5', use_dft_blocks=True)
|
||||||
BS = SK.block_structure
|
BS = SK.block_structure
|
||||||
from triqs.operators.util import h_int_slater, U_matrix, t2g_submatrix, transform_U_matrix
|
from triqs.operators.util import h_int_slater, U_matrix, t2g_submatrix, transform_U_matrix
|
||||||
|
|
||||||
|
@ -22,7 +22,7 @@
|
|||||||
from h5 import *
|
from h5 import *
|
||||||
from triqs.gf import *
|
from triqs.gf import *
|
||||||
from triqs_dft_tools.sumk_dft import *
|
from triqs_dft_tools.sumk_dft import *
|
||||||
from triqs_dft_tools.converters.wien2k_converter import *
|
from triqs_dft_tools.converters.wien2k import *
|
||||||
from triqs.operators.util import set_operator_structure
|
from triqs.operators.util import set_operator_structure
|
||||||
from triqs.utility.comparison_tests import *
|
from triqs.utility.comparison_tests import *
|
||||||
from triqs.utility.h5diff import h5diff
|
from triqs.utility.h5diff import h5diff
|
||||||
|
@ -20,7 +20,7 @@
|
|||||||
################################################################################
|
################################################################################
|
||||||
|
|
||||||
from numpy import *
|
from numpy import *
|
||||||
from triqs_dft_tools.converters.wien2k_converter import *
|
from triqs_dft_tools.converters.wien2k import *
|
||||||
from triqs_dft_tools.sumk_dft import *
|
from triqs_dft_tools.sumk_dft import *
|
||||||
from triqs_dft_tools.sumk_dft_tools import *
|
from triqs_dft_tools.sumk_dft_tools import *
|
||||||
from triqs.utility.comparison_tests import *
|
from triqs.utility.comparison_tests import *
|
||||||
|
@ -2,7 +2,7 @@ import unittest
|
|||||||
import numpy as np
|
import numpy as np
|
||||||
import sys
|
import sys
|
||||||
sys.path.insert(1, '../python/converters/')
|
sys.path.insert(1, '../python/converters/')
|
||||||
from triqs_dft_tools.converters.wannier90_converter import Wannier90Converter
|
from triqs_dft_tools.converters.wannier90 import Wannier90Converter
|
||||||
from triqs_dft_tools import SumkDFT
|
from triqs_dft_tools import SumkDFT
|
||||||
|
|
||||||
class test_w90_conv(unittest.TestCase):
|
class test_w90_conv(unittest.TestCase):
|
||||||
|
Loading…
Reference in New Issue
Block a user