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521 Commits

Author SHA1 Message Date
Atsushi Togo de12d441ae Set phono3py version synchronize to phonopy except for major version number. 2015-12-30 11:58:47 +09:00
Atsushi Togo d8a3cf9726 Separate branches for phono4py and force-fit and remove the related files in the main branches 2015-12-01 10:53:02 +09:00
Atsushi Togo 0eaffc3581 Update int/int by int//int if necessary 2015-11-13 17:30:34 +09:00
Atsushi Togo 8f2961f974 Make print statement compatible between python2 and python3 2015-11-13 17:00:12 +09:00
Atsushi Togo 72b6ff6d25 Use get_grid_point_from_address from spglib 2015-11-13 16:00:28 +09:00
Atsushi Togo 416ec0221b Minor fix 2015-11-13 15:42:00 +09:00
Atsushi Togo f9a1448534 Minor update of fc2.py for python3 support 2015-11-10 08:22:33 +09:00
Atsushi Togo e87b144c16 Remove unused options 2015-11-01 12:45:43 +09:00
Atsushi Togo 480e3fbe59 Changes for python3 2015-11-01 12:45:43 +09:00
Atsushi Togo 2811befdb5 Parts of phono3py script are moved to each methods in files. 2015-11-01 12:45:43 +09:00
Atsushi Togo d672432cc8 Parts of phono3py script are moved to each methods in files. 2015-11-01 12:45:43 +09:00
Atsushi Togo 4b3bb5403a Moved the Gruneisen class interfacial method. 2015-11-01 12:45:43 +09:00
Atsushi Togo 2586750f7e Parts of phono3py script are moved to each methods in files. 2015-11-01 12:45:43 +09:00
Atsushi Togo 1a3a1f58c2 get_gruneisen_parameters is moved to newly created gruneisen.py. 2015-11-01 12:45:43 +09:00
Atsushi Togo 9dd7a4f8dc get_gruneisen_parameters is moved to newly created gruneisen.py. 2015-11-01 12:45:43 +09:00
Atsushi Togo f3e7dc2bc5 Since file became small, the contents are returned to phono3py script. 2015-11-01 12:45:43 +09:00
Atsushi Togo 5b928bcfb9 Write license information 2015-11-01 12:45:43 +09:00
Atsushi Togo f30039580b Parts of phono3py script are moved to each methods in files. 2015-11-01 12:45:42 +09:00
Atsushi Togo 86baa28a53 Parts of phono3py script are moved to each methods in files. 2015-11-01 12:45:42 +09:00
Atsushi Togo 07f092e6a4 Parts of phono3py script are moved to each methods in files. 2015-11-01 12:45:42 +09:00
Atsushi Togo ffd5d4b8ab Moved to anharmonic/cui 2015-11-01 12:45:42 +09:00
Atsushi Togo 0cd7541e30 phono3py script is divided into pieces 2015-11-01 12:45:42 +09:00
Atsushi Togo 2773334de6 Directory, anharmonic/cui, is created to divide phono3py script into pieces. 2015-11-01 12:45:42 +09:00
Atsushi Togo 2089a43d5a anharmonic/settings.py is moved to anharmonic/cui and minor change is made. 2015-11-01 12:45:42 +09:00
Atsushi Togo 82a3e8c291 Minor fix 2015-10-10 12:10:04 +09:00
Atsushi Togo eadd27d5ee Minor fix for LBTE and modification to write eigenvalues of collision matrix into file 2015-10-10 11:04:16 +09:00
Atsushi Togo 4a8d301363 An option --stp to show number of triplets to be calculated at each grid point is made. 2015-10-07 11:56:37 +09:00
Atsushi Togo 6ab2e53256 Reading gamma from saved data for each band index 2015-10-04 15:32:14 +09:00
Atsushi Togo 5a86da02e2 Allow calculation of elements of kappa with specific band indices 2015-10-04 12:58:12 +09:00
Atsushi Togo 5287118810 Update and fix of detailed imag-part of self energy output, and document update, version 0.9.13 2015-09-26 21:44:56 +09:00
Atsushi Togo 60c395fc66 Minor fix and change 2015-09-17 11:48:22 +02:00
Atsushi Togo 22c6919513 Detailed imag-part of self energy is output with --write_detailed_gamma option. 2015-09-17 15:57:34 +09:00
Atsushi Togo 625861e73a Default behaviour is changed to use integration weights for smearing method in the calculation of imaginary part of self energy for conductivity RTA. 2015-09-17 02:09:18 +09:00
Atsushi Togo a7f4a1eadd Default behaviour is changed to use integration weights for smearing method in the calculation of imaginary part of self energy. 2015-09-17 01:40:04 +09:00
Atsushi Togo bd6212f8d6 Arrange functions as a step to implement interface of individual scattering contributions to imaginary part of self energy 2015-09-15 23:33:31 +09:00
Atsushi Togo 3cfb604560 Minor bug fix for LBTE 2015-09-15 16:20:12 +09:00
Atsushi Togo f81af305c6 Move anharmonic.other.phonon.py to phonopy.phonon.solver.py 2015-08-05 12:38:00 +09:00
Atsushi Togo 8b2d1dee4b Move get_dynamical_matrix from phonon.py to dynamical_matrix.py 2015-08-05 12:29:41 +09:00
Atsushi Togo 8f5d744812 Made a separate python module of _lapackepy for zheev related code 2015-08-05 00:12:16 +09:00
Atsushi Togo 58249a3edf Move zheev related code in c from anharmonic to harmonic 2015-08-04 18:04:22 +09:00
Atsushi Togo ac5a5b5f7e Finish moving triplet code in phono3py from spglib 2015-06-17 16:59:02 +09:00
Atsushi Togo 8bd24b9396 Follow recent changes for ave_pp in LBTE code 2015-04-27 14:29:07 +09:00
Atsushi Togo 8146ec8a55 Fix keyword of writing gamma to hdf5 2015-03-28 08:28:37 +09:00
Atsushi Togo 0dd6da840e Change MSPP to averaged ph-ph interaction (Pqj) 2015-02-20 17:56:35 +09:00
Atsushi Togo 9429bb9464 Create options for unit conversion factors of gamma and ph-ph interactin strength 2015-02-19 18:37:28 +09:00
Atsushi Togo 52662a2e4a Definition of MSPP is modified so as not to divide by N 2015-02-18 23:09:44 +09:00
Atsushi Togo 0ee8a0e4b0 Unit of ph-ph interaction strength is defined as eV and so the square is eV^2 2015-02-16 18:44:14 +09:00
Atsushi Togo 153cdf23da Constant ph-ph interaction strength option for Peierls approximation 2015-02-15 23:53:58 +09:00
Atsushi Togo 838504e2b1 Improve frequency shift by fc3 2015-02-03 18:24:36 +01:00
Atsushi Togo 2f086d4a0c Minor change 2015-02-03 18:23:49 +01:00