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[transp] Update doc.
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.. _Transport:
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Transport calculations
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Transport calculations test
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======================
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Formalism
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@ -65,7 +65,10 @@ The basics steps to calculate the matrix elements of the momentum operator with
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6) Run `x optic`.
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Additionally the input file :file:`case.inop` is required. A detail description on how to setup this file can be found in the Wien2k user guide [#userguide]_ on page 166.
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Here the energy window can be chosen according to the window used for :program:`dmftproj`. However, keep in mind that energies have to be specified in absolute values! Furthermore it is important to set line 6 to "ON" and a "1" in the next line for printing the matrix elements to the :file:`.pmat` file.
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The optics energy window should be chosen according to the window used for :program:`dmftproj`. Note that the current version of the transport code uses only the smaller
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of those two windows. However, keep in mind that the optics energy window has to be specified in absolute values and NOT relative to the Fermi energy!
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You can read off the Fermi energy from the :file:`case.scf2` file. Please do not set the optional parameter NBvalMAX in :file:`case.inop`.
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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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