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https://github.com/triqs/dft_tools
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Removed bugs and some inconsistencies
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@ -44,15 +44,18 @@ If required, a self energy is load and initialise in the next step. Most conveni
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your self energy is already stored as a real frequency :class:`BlockGf` object
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your self energy is already stored as a real frequency :class:`BlockGf` object
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in a hdf5 file::
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in a hdf5 file::
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ar = HDFArchive(filename+'.h5','r')
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ar = HDFArchive('case.h5', 'a')
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SigmaReFreq = ar['SigmaReFreq']
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SigmaReFreq = ar['dmft_output']['Sigma_w']
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SK.put_Sigma(Sigma_imp = [ SigmaReFreq ])
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SK.put_Sigma(Sigma_imp = [SigmaReFreq])
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Additionally, the chemical potential and the double counting
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correction from the DMFT calculation are set, and the archive is closed again::
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chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
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SK.set_mu(chemical_potential)
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SK.set_dc(dc_imp,dc_energ)
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del ar
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del ar
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Additionally, the chemical potential and the double counting correction are set with::
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SK.chemical_potential = chemical_potential
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SK.dc_imp = dc_imp
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Density of states of the Wannier orbitals
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Density of states of the Wannier orbitals
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-----------------------------------------
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-----------------------------------------
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@ -15,7 +15,7 @@ Wien2k setup
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First we create the Wien2k :file:`Ce-gamma.struct` file as described in the `Wien2k manual <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf>`_
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First we create the Wien2k :file:`Ce-gamma.struct` file as described in the `Wien2k manual <http://www.wien2k.at/reg_user/textbooks/usersguide.pdf>`_
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for the :math:`\gamma`-Ce fcc structure with lattice parameter of 9.75 a.u.
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for the :math:`\gamma`-Ce fcc structure with lattice parameter of 9.75 a.u.
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.. literalinclude:: Ce-gamma.struct
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.. literalinclude:: images_scripts/Ce-gamma.struct
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We initalize non-magnetic :program:`Wien2k` calculations using the :program:`init` script as described in the same manual.
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We initalize non-magnetic :program:`Wien2k` calculations using the :program:`init` script as described in the same manual.
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For this example we specify 3000 :math:`\mathbf{k}`-points in the full Brillouin zone
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For this example we specify 3000 :math:`\mathbf{k}`-points in the full Brillouin zone
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@ -33,7 +33,7 @@ Wannier orbitals: dmftproj
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Then we create the :file:`Ce-gamma.indmftpr` file specifying parameters for construction of Wannier orbitals representing *4f* states:
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Then we create the :file:`Ce-gamma.indmftpr` file specifying parameters for construction of Wannier orbitals representing *4f* states:
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.. literalinclude:: Ce-gamma.indmftpr
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.. literalinclude:: images_scripts/Ce-gamma.indmftpr
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As we learned in the section :ref:`conversion`, the first three lines
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As we learned in the section :ref:`conversion`, the first three lines
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give the number of inequivalent sites, their multiplicity (to be in
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give the number of inequivalent sites, their multiplicity (to be in
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@ -83,7 +83,7 @@ First we have to read the Wien2k files and store the relevant information in the
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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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ar = HDFArchive('case_Sigma.h5', 'a')
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ar = HDFArchive('case.h5', 'a')
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SK.put_Sigma(Sigma_imp = [ar['dmft_output']['Sigma_w']])
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SK.put_Sigma(Sigma_imp = [ar['dmft_output']['Sigma_w']])
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chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
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chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ'])
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SK.set_mu(chemical_potential)
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SK.set_mu(chemical_potential)
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@ -35,7 +35,7 @@ Installation steps
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Installation steps for the use with WIEN2K version 14.2 and older
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Installation steps for the use with WIEN2K version 14.2 and older
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--------------------------------------------------------------
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-----------------------------------------------------------------
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.. warning::
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.. warning::
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The following steps are only necessary if you use a Wien2k version
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The following steps are only necessary if you use a Wien2k version
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