Documentation update for --pretend_real

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Atsushi Togo 2017-05-25 16:01:13 +02:00
parent 7c62580b13
commit e104347369
4 changed files with 15 additions and 0 deletions

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@ -45,6 +45,7 @@ tags:
* ``--pa``, ``--primitive_axis`` (``PRIMITIVE_AXIS``)
* ``--pd``, ``--projection_direction`` (``PROJECTION_DIRECTION``)
* ``--pdos`` (``PDOS``)
* ``--pr``, ``--pretend_real`` (``PRETEND_REAL = .TRUE.``)
* ``--q_direction`` (``Q_DIRECTION``)
* ``--readfc`` (``FORCE_CONSTANTS = READ``)
* ``--show_irreps`` (``SHOW_IRREPS``)

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@ -17,6 +17,8 @@ A presentation in pdf for introduction to phonopy is downloaded `***here***
.. figure:: phonopy-slide-top.png
:scale: 65
.. _analyze_phonon:
Features
---------

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@ -657,6 +657,18 @@ temperature range to be calculated. The default values of them are 0,
TPROP = .TRUE.
TMAX = 2000
``PRETEND_REAL``
~~~~~~~~~~~~~~~~~
This enables to take imaginary frequencies as real for thermal
property calculation. This does give false thermal properties,
therefore for a testing purpose only, when a small amount of imaginary
branches obtained.
::
TPROP = .TRUE.
PRETEND_REAL = .TRUE.
.. _thermal_atomic_displacements_tags: