diff --git a/doc/guide/analysis.rst b/doc/guide/analysis.rst index 913ba182..24c46f97 100644 --- a/doc/guide/analysis.rst +++ b/doc/guide/analysis.rst @@ -44,15 +44,18 @@ If required, a self energy is load and initialise in the next step. Most conveni your self energy is already stored as a real frequency :class:`BlockGf` object in a hdf5 file:: - ar = HDFArchive(filename+'.h5','r') - SigmaReFreq = ar['SigmaReFreq'] - SK.put_Sigma(Sigma_imp = [ SigmaReFreq ]) + ar = HDFArchive('case.h5', 'a') + SigmaReFreq = ar['dmft_output']['Sigma_w'] + SK.put_Sigma(Sigma_imp = [SigmaReFreq]) + +Additionally, the chemical potential and the double counting +correction from the DMFT calculation are set, and the archive is closed again:: + + chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ']) + SK.set_mu(chemical_potential) + SK.set_dc(dc_imp,dc_energ) del ar -Additionally, the chemical potential and the double counting correction are set with:: - - SK.chemical_potential = chemical_potential - SK.dc_imp = dc_imp Density of states of the Wannier orbitals ----------------------------------------- diff --git a/doc/guide/full_tutorial.rst b/doc/guide/full_tutorial.rst index b358dfc9..cc1b6720 100644 --- a/doc/guide/full_tutorial.rst +++ b/doc/guide/full_tutorial.rst @@ -15,7 +15,7 @@ Wien2k setup First we create the Wien2k :file:`Ce-gamma.struct` file as described in the `Wien2k manual `_ for the :math:`\gamma`-Ce fcc structure with lattice parameter of 9.75 a.u. -.. literalinclude:: Ce-gamma.struct +.. literalinclude:: images_scripts/Ce-gamma.struct We initalize non-magnetic :program:`Wien2k` calculations using the :program:`init` script as described in the same manual. For this example we specify 3000 :math:`\mathbf{k}`-points in the full Brillouin zone @@ -33,7 +33,7 @@ Wannier orbitals: dmftproj Then we create the :file:`Ce-gamma.indmftpr` file specifying parameters for construction of Wannier orbitals representing *4f* states: -.. literalinclude:: Ce-gamma.indmftpr +.. literalinclude:: images_scripts/Ce-gamma.indmftpr As we learned in the section :ref:`conversion`, the first three lines give the number of inequivalent sites, their multiplicity (to be in diff --git a/doc/guide/transport.rst b/doc/guide/transport.rst index 64404979..d1f3025b 100644 --- a/doc/guide/transport.rst +++ b/doc/guide/transport.rst @@ -83,7 +83,7 @@ First we have to read the Wien2k files and store the relevant information in the Additionally we need to read and set the self energy, the chemical potential and the double counting:: - ar = HDFArchive('case_Sigma.h5', 'a') + ar = HDFArchive('case.h5', 'a') SK.put_Sigma(Sigma_imp = [ar['dmft_output']['Sigma_w']]) chemical_potential,dc_imp,dc_energ = SK.load(['chemical_potential','dc_imp','dc_energ']) SK.set_mu(chemical_potential) diff --git a/doc/install.rst b/doc/install.rst index 4381fb8d..d8184744 100644 --- a/doc/install.rst +++ b/doc/install.rst @@ -35,7 +35,7 @@ Installation steps Installation steps for the use with WIEN2K version 14.2 and older --------------------------------------------------------------- +----------------------------------------------------------------- .. warning:: The following steps are only necessary if you use a Wien2k version