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257 Commits

Author SHA1 Message Date
Atsushi Togo 0ba6cbfef9 Introduce vertical bar symbol for fc-calculator str 2022-10-16 20:17:03 +09:00
Atsushi Togo 42f1e19a7c Improve BZGrid 2022-10-08 19:06:30 +09:00
Atsushi Togo c823b566f0 Add tests for openmp_per_triplets 2022-09-02 12:48:14 +09:00
Atsushi Togo b0a63eaa9b Add tests for symmetry breaking grid shift 2022-08-28 21:09:53 +09:00
Atsushi Togo c4f8694469 Add tests for shifted grids 2022-08-28 19:00:58 +09:00
Atsushi Togo 2b2eff5ca2 Add test for get_fc3 with lapacke pinv solver 2022-08-28 09:34:07 +09:00
Atsushi Togo 6306339b08 Loosen test tolerance following latest phonopy update 2022-08-28 08:46:28 +09:00
Atsushi Togo 208ac277ae Loosen test tolerances following phonopy PR#224 2022-08-26 15:03:16 +09:00
Atsushi Togo 754ea8ccc3 Built-in thm-relative-adrs 2022-06-19 21:09:49 +09:00
Atsushi Togo 7e8e4b7a03 Enabled cutoff-pair-distance with comapct fc 2022-06-05 14:49:18 +09:00
Atsushi Togo fc88a957ee Enabled cutoff-fc3-zero with comapct fc 2022-06-05 12:30:26 +09:00
Atsushi Togo 341a011bc1 Sampling frequency points for jdos 
Handling of nac_q_direction in JointDOS was written similarly to Interaction.
 2022-05-09 22:24:44 +09:00
Atsushi Togo 5b6f442ef2 Sampling frequency points for real-free-energy 
Sampling frequency points are determined by the max phonon frequency in
phonon data on grid. This commit changes the behaviour slightly.
The phonon frequencies at Gamma point is given without NAC though
previously with NAC. This change aims the uniform frequency sampling
over all grid points.
 2022-05-09 18:56:43 +09:00
Atsushi Togo e027228274 Sampling frequency points for imag-free-energy 
Sampling frequency points are determined by the max phonon frequency in
phonon data on grid. This commit changes the behaviour slightly.
The phonon frequencies at Gamma point is given without NAC though
previously with NAC. This change aims the uniform frequency sampling
over all grid points.
 2022-05-09 18:25:16 +09:00
Atsushi Togo 16cc799735 Test of Interaction.run_phonon_solver_at_gamma 2022-05-09 13:43:55 +09:00
Atsushi Togo 5e733eb629 Contain band indices in spectral function hdf5 file 2022-05-07 23:05:51 +09:00
Atsushi Togo 1a969a57cf Refactor phonon solver call procedure 2022-04-18 10:32:21 +09:00
Atsushi Togo 445b67d477 Revived triplets tetrahedron in python 2022-03-26 20:03:29 +09:00
Atsushi Togo cebed3598b Refactor JDOS 2022-03-25 09:32:42 +09:00
Atsushi Togo e8ae6ef276 Write test for JDOS integration in python 2022-03-24 23:00:13 +09:00
Atsushi Togo 1481240578 Equivalent treatment of imaginary modes to integrate JDOS in python implementation 2022-03-24 19:58:17 +09:00
Atsushi Togo 8bd306774d Introduce batch for frequency points of JDOS 2022-03-24 17:14:40 +09:00
Atsushi Togo e2f769da88 Safeguard preventing from using NAC phonons wrongly for JDOS 2022-03-23 22:18:21 +09:00
Atsushi Togo 7eee8d6fbe Add safeguard to prevent running interaction with NAC phonons at gamma for non-gamma grid point as first gp of triplet 2022-03-23 16:35:31 +09:00
Atsushi Togo 9dfe8c60a7 Add test for grid.py::can_use_std_lattice 2022-03-18 14:54:28 +09:00
Atsushi Togo 1fdde8b087 Fix warnings 2022-03-16 16:39:30 +09:00
Michele Simoncelli de4fc0acf2 Added test on the velocity operator for Si. 2022-03-11 11:57:46 +00:00
Michele Simoncelli 1a97cd97cd
Merge branch 'phonopy:develop' into develop 2022-03-11 11:54:19 +00:00
Atsushi Togo c3d4190537 Add test ph_si from phonopy 2022-03-11 14:19:48 +09:00
Michele Simoncelli ec1508b155 Implemented computation of the group velocities from the velocity operator; added a test on the velocity operator. Works also with --bi option. 2022-03-11 02:48:22 +00:00
Atsushi Togo 9a3ad3c247 Manual merging Wigner-direct-solution of PR #64 2022-03-07 14:40:24 +09:00
Atsushi Togo 7a4d91363e Move tests under conductivity directory 2022-03-07 08:59:46 +09:00
Atsushi Togo 7c837e913f Loosen test tolerance 2022-03-07 08:29:49 +09:00
Atsushi Togo 3bf0e38cfc Manual merging Wigner-RTA of PR #64 2022-03-06 21:27:57 +09:00
Atsushi Togo 42a23c8230 Merge phonopy PR #178 (not PR of phono3py) 2022-03-05 17:08:09 +09:00
Atsushi Togo 416edf10f4 kaccum refactored 2022-02-18 10:39:30 +09:00
Atsushi Togo ce7ffb6d01 Loosen test tolerance 2022-02-17 22:24:35 +09:00
Atsushi Togo e9a1bcfe16 One more test for GR-grid 2022-02-17 22:15:45 +09:00
Atsushi Togo a56e074338 Add some tests for GR-grid 2022-02-17 22:11:54 +09:00
Atsushi Togo 6e5be643cd Update test_kappa_RTA 2022-02-15 18:15:39 +09:00
Atsushi Togo dee0cc34af Apply pre-commit 2022-02-15 17:48:19 +09:00
Atsushi Togo 098b7e0e2a GR-grid matrices are saved in hdf5 files 2022-02-15 17:47:16 +09:00
Atsushi Togo 553b784ba1 Add BZGrid test with non-primitive input 2022-02-12 11:51:58 +09:00
Atsushi Togo 56b466f8a6 Implement GR-grid defined in reciprocal space 2022-02-11 21:58:55 +09:00
Atsushi Togo c3f7ee3e6f Minor update of probability distribution 2022-01-22 19:18:31 +09:00
Atsushi Togo 391d987b1d Implement probability distribution of finit displacements 2022-01-21 18:48:19 +09:00
Atsushi Togo 3bbfc367db Add a minimum test for ALM fc_calculator 2022-01-07 15:05:55 +09:00
togo 344fa135ee Increase test tolerance slightly 2021-12-08 16:21:41 +09:00
Atsushi Togo fa83274c2b Update test_kappa_LBTE.py 2021-11-02 22:18:48 +09:00
Atsushi Togo 53c90add93 Introduce isort 2021-10-23 11:35:40 +09:00
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