Update document

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Atsushi Togo 2018-11-22 16:25:43 +09:00
parent 7236cb4572
commit 934b54acde
3 changed files with 38 additions and 9 deletions

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@ -3,6 +3,16 @@
Change Log
==========
Nov-22-2018: version 1.14.3
----------------------------
- Update to work with phonopy v1.14.2.
- Ph-ph interaction can be read (``--read-pp``) and write
(``--write-pp``) in RTA thermal conductivity calculation, too. Mind
that the data stored are different with and without
``--full-pp``. Wihtout ``--full-pp`` the data are stored in
complicated way to save data side, so it is not considered readable
by usual users.
June-20-2018: version 1.13.3
----------------------------

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@ -766,13 +766,6 @@ phonon triplets of three phonon scatterings are obtained by
gamma_sum_over_bands = np.dot(weight, gd['gamma_detail'][30].sum(axis=-1).sum(axis=-1).sum(axis=-1))
contrib_tp = [gd['gamma_detail'][30, i].sum() / gamma_sum_over_bands for i in range(len(weight))]
np.dot(weight, contrib_tp) # is one
..
``--write-amplitude``
~~~~~~~~~~~~~~~~~~~~~~
Interaction strengths of triplets are written into file in hdf5
format. This file can be huge and usually it is not recommended to
write it out.
.. _write_phonon_option:
@ -838,6 +831,32 @@ may be required depending on calculation setting.
% 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
.. _write_read_pp_option:
``--write-pp`` and ``--read-pp``
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Phonon-phonon (ph-ph) intraction strengths are written to and read
from ``pp-mxxx-gx.hdf5``. This works only in the calculation of
lattice thermal conductivity, i.e., usable only with ``--br`` or
``--lbte``. The stored data are different with and without specifying
``--full-pp`` option. In the former case, all the ph-ph interaction
strengths among considered phonon triplets are stored in a simple
manner, but in the later case, only necessary elements to calculate
collisions are stored in a complicated way. In the case of RTA
conductivity calculation, in writing and reading, ph-ph interaction
strength has to be stored in memory, so there is overhead in memory
than usual RTA calculation.
::
% 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
::
% 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
.. _ise_option:
``--ise``: Imaginary part of self energy

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@ -50,9 +50,9 @@ copyright = u'2015, Atsushi Togo'
# built documents.
#
# The short X.Y version.
version = '1.13.3'
version = '1.14.3'
# The full version, including alpha/beta/rc tags.
release = '1.13.3'
release = '1.14.3'
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.