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Change Log
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==========
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Nov-22-2018: version 1.14.3
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----------------------------
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- Update to work with phonopy v1.14.2.
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- Ph-ph interaction can be read (``--read-pp``) and write
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(``--write-pp``) in RTA thermal conductivity calculation, too. Mind
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that the data stored are different with and without
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``--full-pp``. Wihtout ``--full-pp`` the data are stored in
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complicated way to save data side, so it is not considered readable
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by usual users.
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June-20-2018: version 1.13.3
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----------------------------
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@ -766,13 +766,6 @@ phonon triplets of three phonon scatterings are obtained by
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gamma_sum_over_bands = np.dot(weight, gd['gamma_detail'][30].sum(axis=-1).sum(axis=-1).sum(axis=-1))
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contrib_tp = [gd['gamma_detail'][30, i].sum() / gamma_sum_over_bands for i in range(len(weight))]
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np.dot(weight, contrib_tp) # is one
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..
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``--write-amplitude``
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~~~~~~~~~~~~~~~~~~~~~~
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Interaction strengths of triplets are written into file in hdf5
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format. This file can be huge and usually it is not recommended to
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write it out.
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.. _write_phonon_option:
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@ -838,6 +831,32 @@ may be required depending on calculation setting.
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% phono3py --fc2 --fc3 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="11 11 11" -c POSCAR-unitcell --nac --read-phoonon --br
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.. _write_read_pp_option:
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``--write-pp`` and ``--read-pp``
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Phonon-phonon (ph-ph) intraction strengths are written to and read
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from ``pp-mxxx-gx.hdf5``. This works only in the calculation of
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lattice thermal conductivity, i.e., usable only with ``--br`` or
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``--lbte``. The stored data are different with and without specifying
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``--full-pp`` option. In the former case, all the ph-ph interaction
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strengths among considered phonon triplets are stored in a simple
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manner, but in the later case, only necessary elements to calculate
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collisions are stored in a complicated way. In the case of RTA
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conductivity calculation, in writing and reading, ph-ph interaction
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strength has to be stored in memory, so there is overhead in memory
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than usual RTA calculation.
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::
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% phono3py --fc2 --fc3 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="11 11 11" -c POSCAR-unitcell --nac --write-pp --br --gp=1
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::
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% phono3py --fc2 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="11 11 11" -c POSCAR-unitcell --nac --read-pp --br --gp=1
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.. _ise_option:
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``--ise``: Imaginary part of self energy
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@ -50,9 +50,9 @@ copyright = u'2015, Atsushi Togo'
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# built documents.
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#
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# The short X.Y version.
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version = '1.13.3'
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version = '1.14.3'
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# The full version, including alpha/beta/rc tags.
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release = '1.13.3'
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release = '1.14.3'
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# The language for content autogenerated by Sphinx. Refer to documentation
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# for a list of supported languages.
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