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[transp] Update doc.

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Manuel Zingl 2015-11-09 10:01:37 +01:00
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doc/guide/transport.rst
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@ -1,6 +1,6 @@
.. _Transport:
Transport calculations
Transport calculations test
======================
Formalism
@ -65,7 +65,10 @@ The basics steps to calculate the matrix elements of the momentum operator with
6) Run `x optic`.
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.
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.
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
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!
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`.
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`.
Using the transport code