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257 Commits

Author SHA1 Message Date
Atsushi Togo 994bda2f36 Refactoring using pre-commit setting 2021-10-15 19:30:08 +09:00
Atsushi Togo 1cc5e03c27 Refactoring using pre-commit setting 2021-10-15 16:49:41 +09:00
Atsushi Togo 4a54ba5655 Refactoring of conductivity related classes. 2021-07-30 10:39:24 +09:00
Atsushi Togo 307cd3efdb Added an option use_grg with default=False 2021-07-19 18:52:19 +09:00
Atsushi Togo bfadfba049 Added an option to enable phono3py-v1 emulation. 2021-07-19 15:16:39 +09:00
Atsushi Togo 2fbb2bb310 Update and fix to work with dense-gp-map. 2021-07-19 15:16:20 +09:00
Atsushi Togo 7ac6b918d2 Fix BZ triplets search of type1 grid. 2021-07-19 12:48:23 +09:00
Atsushi Togo 375055da40 Wrote docstring. 2021-07-18 18:58:55 +09:00
Atsushi Togo c7c775a69c Fix KappaDOS test for dense-gp-map 2021-07-18 18:57:09 +09:00
Atsushi Togo 3b81c75c9a Wrote docstrings in conftest.py 2021-07-18 14:48:47 +09:00
Atsushi Togo 6917f52c81 Renamed is_dense_gp_map -> store_dense_gp_map. 2021-07-18 13:03:55 +09:00
Atsushi Togo 4cfdc0b0f2 Refactorings. 2021-07-17 12:07:00 +09:00
Atsushi Togo 1864ee3ec9 kaccum for scalar was rewritten using KappaDOS. 2021-07-15 11:55:50 +09:00
Atsushi Togo 0e094eb8c4 Update test_kaccum.py 2021-07-11 22:49:53 +09:00
Atsushi Togo db20234ebc Adapt mfp spectram to new KappaDOS and wrote the test. 2021-07-11 22:21:20 +09:00
Atsushi Togo 93f612a47b Wrote KappaDOS test. 2021-07-11 13:33:28 +09:00
Atsushi Togo dd185a643a Minor fix of test_interaction.py 2021-07-10 10:18:50 +09:00
Atsushi Togo 7e0ce3a603 Added tests of smallest vectors and cutoff fc3 2021-07-09 23:08:34 +09:00
Atsushi Togo 7f71c14925 Add Interaction test 2021-07-09 12:57:34 +09:00
Atsushi Togo aa6be92984 BZGrid gets symmetry dataset instead of Symmetry class instance 2021-04-26 17:58:34 +09:00
Atsushi Togo 19b2b596bb Rotation of grid points considering BZ-surface 2021-04-25 23:28:08 +09:00
Atsushi Togo e32ccaee65 Loosen tolerance of isotope tests 2021-04-06 18:17:39 +09:00
Atsushi Togo f1b9fcfb21 Change array structures of gamma, delta, spectral function 2021-03-29 19:17:47 +09:00
Atsushi Togo 5f681b84c1 Rename kwargs from run_on_bands to frequency_points_at_bands for real_self_energy 2021-03-29 11:29:12 +09:00
Atsushi Togo 2cbd589be3 Merge branch 'triplet' into develop 2021-03-29 08:34:56 +09:00
Atsushi Togo 32ce36b87d Minor refactoring and test for tetrahedra_relative_grid 2021-03-27 22:33:51 +09:00
Atsushi Togo 9339f037e5 Refactoring around triplets 2021-03-27 15:37:48 +09:00
Atsushi Togo a4955ad3de Moved grid test to test/phonon 2021-03-27 10:13:19 +09:00
Atsushi Togo 9f03a842f5 Moved grid related methods and BZGrid from triplets.py 2021-03-27 10:08:37 +09:00
Atsushi Togo 414422bc52 Arguments of get_triplets_at_q were changed. 2021-03-24 21:40:57 +09:00
Atsushi Togo ea8bd88c3c Add test for BZGrid SNF 2021-03-24 16:46:33 +09:00
Atsushi Togo 4c3ba344a0 Extend BZGrid to handle generalized regular grid 2021-03-23 23:12:06 +09:00
Atsushi Togo 6a519a272e Generate BZGrid instance in Phono3py class and it is passed to Interaction class 2021-03-18 08:08:24 +09:00
Atsushi Togo 91c3ca5a29 Grid address to grid index code and some lazy calculation of phonons implementation 2021-03-17 18:33:00 +09:00
Atsushi Togo 1d18bfdd77 Fix fluctuation of choice of bz grid address and triplets 2021-03-16 12:04:47 +09:00
Atsushi Togo 8345637234 Share GRGrid bz address search functions between type1 and type2 2021-03-15 21:43:11 +09:00
Atsushi Togo 33a22e5e42 Add test for generate_displacements 2021-03-15 08:17:42 +09:00
Atsushi Togo 9a8d107c42 Fix issues #42 by improving the algorithm 2021-03-14 15:58:39 +09:00
Atsushi Togo d613c796df Refactoring of grid system 2021-03-13 12:42:10 +09:00
Atsushi Togo d3d02e2bae Update the design to get triplets under BZGrid 2021-03-09 18:47:08 +09:00
Atsushi Togo 8416db03fb Change the initialization way of BZGrid 2021-03-09 16:59:20 +09:00
Atsushi Togo aae0f57a1b Triplets in type2 BZ grid 2021-03-07 15:28:54 +09:00
Atsushi Togo e3240c37ad Update BZ grid handling code 2021-03-06 22:58:46 +09:00
Atsushi Togo acdbd70370 Unify phono3c.bz_grid_addresses and phono3c.BZ_grid_address 2021-03-05 16:32:26 +09:00
Atsushi Togo 2a4ed7734b Add test for N and U scatterings 2021-03-04 15:30:14 +09:00
Atsushi Togo bd91ecfbd4 Refactoring of imag_self_energy interface 2021-03-04 15:12:19 +09:00
Atsushi Togo 771aba0432 More using BZGrid 2021-03-03 14:50:59 +09:00
Atsushi Togo d100947c40 Fix test 2021-02-27 16:11:58 +09:00
Atsushi Togo 6bbb489213 Put relocate_BZ_grid_address in phono3py 2021-02-27 13:04:24 +09:00
Atsushi Togo 86cec59a16 Add AlN test 2021-02-22 16:02:01 +09:00
Atsushi Togo 7864c746d9 Picked updated files from rc 2021-02-22 07:54:55 +09:00
Atsushi Togo e833a39d3e Phonon solver integer type changed from int -> long 2021-02-21 21:23:38 +09:00
Atsushi Togo b36fc7f17b Update test_isotope.py 2021-02-09 18:40:02 +09:00
Atsushi Togo 042e681458 Writing wrappers in phono3py.c and add tests 2021-01-28 12:14:00 +09:00
Atsushi Togo 207a353f8a Increse mergin of test_real_self_energy.py 2021-01-28 07:41:00 +09:00
Atsushi Togo 2612f97b5a Writing wrappers in phono3py.c and add tests 2021-01-27 22:49:22 +09:00
Atsushi Togo e534930063 Add test with sigma=0.1 for RTA kappa 2021-01-27 16:05:08 +09:00
Atsushi Togo 3bab5cba51 Writing wrappers in phono3py.c 2021-01-27 14:35:55 +09:00
Atsushi Togo 855d9a34cd Update tests of joint-dos at 300K 2021-01-24 12:43:10 +09:00
Atsushi Togo 9902a1b3eb Update tests of joint-dos 2021-01-24 11:52:10 +09:00
Atsushi Togo 092dd3e396 Update tests 2021-01-24 09:00:34 +09:00
Atsushi Togo ceb4e3b280 Added test using NaCl 2x2x2 PBE 2020-09-25 19:22:19 +09:00
Atsushi Togo 5325c55106 Add test data of NaCl 2x2x2 supercell (PBE) 2020-09-25 16:50:38 +09:00
Atsushi Togo 56211b6aef Update test for displacement correlation matrix to compare that in RandomDisplacements of phonopy 2020-09-25 11:43:24 +09:00
Atsushi Togo f0deb82cef Output matrices of DispCorrMatrixMesh were changed to be the same as those of DispCorrMatrix, and test in travis for python2.7 was dropped. 2020-09-24 20:25:13 +09:00
Atsushi Togo c25e4c92dd DispCorrMatrix and InvDispCorrMatrix were combined. 2020-09-24 20:12:01 +09:00
Atsushi Togo 5a22eb3725 Spectral function is divided by pi 2020-09-09 10:52:39 +09:00
Atsushi Togo d92aab6d83 Made spectral function to run gp by gp 2020-09-07 21:54:00 +09:00
Atsushi Togo 3fa025346f Fix spectral function test 2020-09-07 19:18:27 +09:00
Atsushi Togo 967ecc2af5 Array shape of gammas returned by get_imag_self_energy was changed. 2020-09-06 16:03:25 +09:00
Atsushi Togo 43fac60ae5 Name of frequency shift is changed to real self energy 2020-09-06 14:59:14 +09:00
Atsushi Togo 41ce7fe379 Spectral function implementation updated 2020-09-06 13:21:16 +09:00
Atsushi Togo f9ffcc90fa Spectral function implementation updated 2020-09-06 12:03:57 +09:00
Atsushi Togo 75f3595cb5 Spectral function implementation statred. 2020-09-05 22:24:45 +09:00
Atsushi Togo bcc1b8ced6 RealToImag class: Kramers-Kronig relations to get frequency shift 2020-09-05 15:58:01 +09:00
Atsushi Togo 7f248a9e3f Wrote frquency shift at arbitrary frequency 2020-09-04 16:22:37 +09:00
Atsushi Togo 2dd51a8df2 Update get_frequency_points in imag_self_energy.py 2020-09-04 12:29:34 +09:00
Atsushi Togo d7ca5dd62c Wrote jdos test 2020-09-04 12:08:37 +09:00
Atsushi Togo 3f523f6e62 Add test for gamma scattering classes 2020-09-03 22:04:56 +09:00
Atsushi Togo 6891ddc0de Add test for detailed_gamma 2020-09-03 21:59:35 +09:00
Atsushi Togo 789597daa6 Update test_imag_self_energy.py 2020-09-03 19:42:36 +09:00
Atsushi Togo 44641e8cfd Update test_imag_self_energy.py 2020-09-03 19:33:43 +09:00
Atsushi Togo beb0af8e38 Update test_imag_self_energy.py 2020-09-03 19:09:13 +09:00
Atsushi Togo ad897aca34 Updated imag self energy interface 2020-09-03 17:59:57 +09:00
Atsushi Togo 1a5b21984b Updated sscha code 2020-08-28 09:59:48 +09:00
Atsushi Togo 779824117f Fix sscha test 2020-08-27 09:46:50 +09:00
Atsushi Togo e7a3600500 Updated sscha code 2020-08-26 18:03:34 +09:00
Atsushi Togo c86407fa46 Updated sscha code 2020-08-26 15:21:45 +09:00
Atsushi Togo 14b733a370 Use gz instead of lzma because test in python2.7 fails 2020-08-26 15:04:19 +09:00
Atsushi Togo 3801539196 SSCHA code was updated. 2020-08-26 12:55:17 +09:00
Atsushi Togo d37fe70e6b Fix test 2020-08-25 16:24:18 +09:00
Atsushi Togo 0dc352e83f LambdaTensor was removed. 2020-08-25 16:15:57 +09:00
Atsushi Togo 8d1bec34d8 Update sscha 2020-08-25 10:04:20 +09:00
Atsushi Togo 8514c42a63 Add test for SupercellPhonon 2020-08-25 07:24:35 +09:00
Atsushi Togo 35e210eca9 Add two test sets 2020-08-24 22:09:03 +09:00
Atsushi Togo da5df03087 Updated sscha code 2020-08-24 19:15:31 +09:00
Atsushi Togo 20fd640ecb First implementation of gamma matrix 2020-08-23 19:34:55 +09:00
Atsushi Togo 1d2e2e8748 Add frequency shift test 2020-08-23 14:12:03 +09:00
Atsushi Togo 38ea5e0a80 Add Isotope test 2020-08-23 12:28:59 +09:00
Atsushi Togo 5cc2afb6f7 Loosen testing value tolerance for LBTE 2020-08-23 10:59:47 +09:00
Atsushi Togo 5d6609dfd5 Wrote thermal conductivity tests 2020-08-23 10:42:49 +09:00
Atsushi Togo 3904e13306 Add RTA kappa test 2020-08-22 20:54:11 +09:00
Atsushi Togo a600ce1a8b Added new files 2019-08-13 13:12:08 +09:00
Atsushi Togo ae1f64e4dd Updates adapting to phonopy v1.14.2 2018-11-22 15:11:24 +09:00
Atsushi Togo 7bd9deeb43 Update tests 2018-08-23 09:30:15 +09:00
Atsushi Togo 18fa1b1f4d Module name change from anharmonic to phono3py 2016-10-31 10:44:41 +09:00
Atsushi Togo 0d4be1e272 Update for .travis.yml 2016-10-30 16:07:27 +09:00