mirror of https://github.com/phonopy/phonopy.git
Merge branch 'rc'
This commit is contained in:
commit
55341f7c3a
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@ -4,7 +4,7 @@ dist: trusty
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python:
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- '2.7'
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- '3.5'
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# - '3.5'
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- '3.6'
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before_install:
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@ -3,6 +3,11 @@
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Change Log
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==========
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xxx-xx-2018
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-----------
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* ``FULL_FORCE_CONSTANTS`` tag is created (:ref:`full_force_constants_tag`).
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Apr-21-2018: Version 1.13.0
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----------------------------
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@ -32,6 +32,7 @@ tags:
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* ``--fmax`` (``FMAX``)
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* ``--fmin`` (``FMIN``)
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* ``--fpitch`` (``FPITCH``)
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* ``--full-fc`` (``FULL_FORCE_CONSTANTS``)
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* ``--gc``, ``--gamma_center`` (``GAMMA_CENTER``)
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* ``--gv``, ``--group_velocity`` (``GROUP_VELOCITY = .TRUE.``)
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* ``--gv-delta-q`` (``GV_DELTA_Q``)
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@ -169,6 +169,8 @@ html_theme_options = {
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# Choose Bootstrap version.
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# Values: "3" (default) or "2" (in quotes)
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'bootstrap_version': "3",
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'nosidebar': "true",
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}
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# Add any paths that contain custom themes here, relative to this directory.
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@ -141,7 +141,7 @@ these files are controlled by :ref:`force constants tags
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use ``q2r.x`` to create force constants file by followng the
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instraction shown at :ref:`qe_q2r`
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Force constants are stored in an array whose shape is either
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Force constants are stored in an array of the shape either
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(1) ``(n_satom, n_satom, 3, 3)``
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(2) ``(n_patom, n_satom, 3, 3)``
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@ -238,4 +238,3 @@ when phonopy ran with proper physical units. See
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direction A displacement in the reduced coordinates.
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displacement A displacement in the Cartesian coordinates.
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============== =======================================================
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@ -1009,43 +1009,6 @@ Mind that the other symmetries of force constants, i.e., the
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symmetry from crystal symmetry or rotational symmetry, are broken to
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use ``FC_SYMMETRY``.
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.. Tolerance of the crystal symmetry search is given by phonopy option of
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.. ``--tolerance``.
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.. ``TRANSLATION``
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.. ~~~~~~~~~~~~~~~
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.. Translational invariance is forced by setting ``TRANSLATION =
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.. .TRUE.``. The default value is ``.FALSE.``. The input forces are
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.. summed up in each Cartesian axis and the average are subtracted from
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.. the forces.
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.. ``PERMUTATION``
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.. ~~~~~~~~~~~~~~~
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.. Symmetry of force constants:
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.. .. math::
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.. \Phi_{ij}^{\alpha\beta}
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.. = \frac{\partial^2 U}{\partial u_i^\alpha \partial u_j^\beta}
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.. = \frac{\partial^2 U}{\partial u_j^\beta \partial u_i^\alpha}
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.. = \Phi_{ji}^{\beta\alpha}
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.. is imposed with ``PERMUTATION = .TRUE.``. The default value is
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.. ``.FALSE.``. This is not necessary to be set, because dynamical
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.. matrix is always forced to be Hermitian in phonopy, i.e.,
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.. :math:`D^{\alpha\beta}_{ij} = (D^{\beta\alpha}_{ji})^*`.
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.. ``MP_REDUCE``
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.. ~~~~~~~~~~~~~~
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.. When mesh sampling, time reversal symmetry is imposed by setting
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.. ``MP_REDUCE = .TRUE.``. The default value is ``.TRUE.``. If you don't
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.. want time reversal symmetry, you have to set as ``MP_REDUCE =
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.. .FALSE.``.
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.. _force_constants_tag:
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Force constants
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The file format of ``FORCE_CONSTANTS`` is shown
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:ref:`here <file_force_constants>`.
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.. _full_force_constants_tag:
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``FULL_FORCE_CONSTANTS``
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~~~~~~~~~~~~~~~~~~~~~~~~
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``FULL_FORCE_CONSTANTS = .TRUE.`` is used to compute full supercell
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constants matrix. The default setting is ``.FALSE.``. By ``.TRUE.`` or
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``.FALSE.``, the array shape becomes ``(n_patom, n_satom, 3, 3)`` or
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``(n_satom, n_satom, 3, 3)``, respectively. The detail is found at
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:ref:`file_force_constants`.
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``READ_FORCE_CONSTANTS``
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~~~~~~~~~~~~~~~~~~~~~~~~~
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@ -1356,7 +1356,7 @@ class PhonopyConfParser(ConfParser):
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if 'is_full_fc' in arg_list:
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if self._args.is_full_fc:
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self._confs['full_fc'] = '.true.'
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self._confs['full_force_constants'] = '.true.'
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if 'fits_debye_model' in arg_list:
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if self._args.fits_debye_model:
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if confs['write_force_constants'].lower() == '.true.':
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self.set_parameter('write_force_constants', True)
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if conf_key == 'full_fc':
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if confs['full_fc'].lower() == '.true.':
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if conf_key == 'full_force_constants':
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if confs['full_force_constants'].lower() == '.true.':
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self.set_parameter('is_full_fc', True)
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if conf_key == 'cutoff_radius':
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