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383 Commits

Author SHA1 Message Date
Atsushi Togo 86b6741061 Minor fix of dynmat.c 2018-02-10 14:56:40 +09:00
Atsushi Togo 0dab25c38c Minor refactoring of variable names in _phonopy.c 2018-02-10 13:18:26 +09:00
Atsushi Togo ce7cb0fd0f Minor refactoring for positions and G_list 2018-02-10 12:49:29 +09:00
Atsushi Togo 236ba5a882 Minor refactoring for born and dielectric in C 2018-02-10 12:11:27 +09:00
Atsushi Togo 0028e15007 Add a minor comment 2018-02-10 11:38:49 +09:00
Atsushi Togo c4c65b71da Minor refactoring 2018-02-10 10:58:04 +09:00
Atsushi Togo 49e4482ed8 C implementation of dynmat to fc 2018-02-09 21:15:31 +09:00
Atsushi Togo 2280435356 Minor refactoring 2018-02-09 10:54:40 +09:00
Atsushi Togo 7e87b61bbd Update Gonze NAC. Even faster. 2018-02-08 15:12:26 +09:00
Atsushi Togo cad967dcef Update Gonze NAC. Slightly faster. Some problems fixed. 2018-02-08 11:51:36 +09:00
Atsushi Togo 9e074425f7 Gonze NAC updated. Now it works but slow 2018-02-07 23:55:51 +09:00
Atsushi Togo 502abfd715 Fix fc-symmetry for compact fc 2018-02-03 17:59:59 +09:00
Atsushi Togo 03ca7eafb7 Update of fc-symmetry (compact) behaviour 2018-02-03 14:47:38 +09:00
Atsushi Togo 9d30a6471e Update of fc-symmetry behaviour 2018-02-02 16:22:48 +09:00
Atsushi Togo e1c1f50d68 Permutation & translation symmetrization for compact force constants 2018-01-30 23:17:03 +09:00
Atsushi Togo a1aeb211db Remove old distribute_fc2 2018-01-30 16:36:07 +09:00
Atsushi Togo 399d0e908c Update spglib to v1.10.3.14 2018-01-29 14:56:26 +09:00
Atsushi Togo e455a6669c C implementation of permutation and translational invariance. In this implementation, the NUM in fc-symmetry=[NUM] has no meaning. 2018-01-04 13:17:25 +09:00
Atsushi Togo 61cec3ca26 Untablify 2018-01-03 21:45:04 +09:00
Atsushi Togo c3ecdf02cd spglib update to v1.10.1 2017-11-02 10:21:19 +09:00
Atsushi Togo 7e8391c3f6 Spglib update to v1.9.10 2017-10-02 16:52:14 +09:00
Atsushi Togo 874acd7509 Update spglib to v1.9.9.44 2017-08-21 12:01:00 +09:00
Michael Lamparski 4e2bd00cd1 update name and comments 2017-08-17 02:41:42 -04:00
Atsushi Togo 943996cad9 Avoid overwriting shortest_vectors in calling phonoc.gsv_move_smallest_vectors 2017-08-17 14:55:16 +09:00
Michael Lamparski b774a7c6f5 optimize gsv down to the metal 2017-08-15 11:41:54 -04:00
Atsushi Togo f217a2e500 Merge PR#48 from ExpHP with small conventional modification 2017-08-14 13:41:12 +09:00
Michael Lamparski ba95ab7a00 predeclare vars in C 
need to support compilation without C99 mode
 2017-08-13 18:06:36 -04:00
Michael Lamparski 115986ce58 use `_compute_permutation` in `distribute_fc2` 2017-08-13 16:40:05 -04:00
Atsushi Togo e9944690fa val**2 < symprec2 was replaced by sqrt(val**2) < symprec for avoid too small value comparison. 2017-08-13 13:48:37 +09:00
Michael Lamparski 72d389c2a1 add compute_permutation to C 2017-08-12 23:26:36 -04:00
Atsushi Togo 5fb15cbb40 _phonopy.c is updated to avoid incompatible pointer type 2017-08-07 11:50:30 +09:00
Atsushi Togo ca9749f569 _phonopy.c is updated to avoid incompatible pointer type 2017-08-07 11:38:57 +09:00
Atsushi Togo 5ae3963d44 OpenMP implementation of distribution of force constants from symmetry reduced part to all elements 2017-07-28 12:49:38 +09:00
Atsushi Togo 432f510c06 C implementation of Gonze NAC 2017-05-04 20:36:27 +09:00
Atsushi Togo 5e8e8c0979 Update thermal properties in C 2017-04-10 11:31:21 +09:00
Atsushi Togo 86493e2d55 Update thermal properties in C 2017-04-10 11:15:14 +09:00
Atsushi Togo 0efa91274c Special routine for DOS with tetrahedron method in C is implemented for improving its performance. 2017-04-06 17:40:06 +09:00
Atsushi Togo 3fcd183583 Fix transformatin matrix, where it was inverted 2017-03-09 17:47:37 +09:00
Atsushi Togo d7f4acb22e Fix transformatin matrix, where it was inverted 2017-03-09 16:44:33 +09:00
Atsushi Togo fddbfaf770 Update spglib 2016-12-15 22:57:44 +09:00
Atsushi Togo f64780ec89 Update spglib to v1.9.9 and change phonopy version to v1.11.6 2016-12-14 15:54:35 +09:00
Atsushi Togo 8b62a80a8b Insert include directives that were forgotten. 2016-12-11 09:08:31 +09:00
Atsushi Togo 27e1e9f021 Follow old style definition 2016-11-25 18:15:45 +09:00
Atsushi Togo 9fff9af8c0 Update spglib to v1.9.8.20 2016-11-25 18:15:09 +09:00
Atsushi Togo c12446b0f0 Merge branch 'rc' into develop 2016-11-25 17:15:27 +09:00
Atsushi Togo f00005c3ae Update spglib to v1.9.8.20 2016-11-25 17:13:33 +09:00
Atsushi Togo e504032b3d M_PI is replaced by PI with #define 2016-11-23 23:49:52 +09:00
Atsushi Togo 0db5f57e4c Remove unnecessary files originated from phono3py 2016-11-22 10:42:43 +09:00
Atsushi Togo a874809c4a Remove c/_lapackepy.c 2016-10-31 10:56:05 +09:00
Atsushi Togo e809e937af Remove files for phono3py 2016-10-31 09:54:02 +09:00
Atsushi Togo 969e654c9f Update document for v1.11.2 2016-10-23 09:44:28 +09:00
Atsushi Togo 9aca1da2db Update spglib to version 1.9.5 2016-10-11 14:33:45 +09:00
Atsushi Togo 1e85ce15d5 Rewrote many lines to check symmetry using Cartesian distance rather than difference of fractional positions. This can affect inconsistency to the previous versions in case that crystal symmetry is distorted with symmetry tolerance between previous and new effective tolerances. 2016-08-14 00:48:08 +09:00
Atsushi Togo 2430f41c64 Multithreading option for creating dynamical matrix 2016-05-14 23:34:12 +09:00
Atsushi Togo 8980e60563 Fix wrong cast 2016-05-14 23:33:51 +09:00
Atsushi Togo f29cf9f42b Spglib update to version 1.9.2 2016-04-22 10:43:15 +09:00
Atsushi Togo 2c903fe1c5 Spglib update to version 1.9.2 2016-04-22 10:41:52 +09:00
Atsushi Togo 2dc4aff300 Spped up of imag-self-energy calculation using g_zero 2016-04-05 16:28:09 +09:00
Atsushi Togo 92883de28a Merge codes to avoid useless ph-ph interaction strength calculation utilizing tetrahedron method 2016-03-12 15:29:34 +09:00
Atsushi Togo 65e8292d39 Merge pull request of Jochym 2016-03-12 15:01:26 +09:00
Atsushi Togo 1d0e2a55dd OpenMP support for the code from real-space fc3 to reciprocal-space fc3 2016-03-10 10:57:45 +09:00
Atsushi Togo c6b9d06963 An option is made: For grid points whose integration weights must be zero from calculation of tetrahedron method, ph-ph interaction calculation is omitted. 2016-03-09 19:45:50 +09:00
Atsushi Togo c545de41e6 Move triplet integration weights to a separated file 2016-03-09 12:15:38 +09:00
Atsushi Togo 31519c399e Move triplet integration weights to a separated file 2016-03-09 12:13:08 +09:00
Atsushi Togo f4037658bb Change code to avoid calculating ph-ph interaction for zero delta functions 2016-03-09 00:16:17 +09:00
Atsushi Togo 577cc90aac Python wrapper of spglib is updated. 2016-01-25 11:31:53 +09:00
Atsushi Togo 6609b3a8a9 Update spglib to 1.9.0 2016-01-25 00:32:52 +09:00
Atsushi Togo e2a5e1e312 Symmetrize Hermitian matrices of dynamical_matrix and derivative_dynmat in C; use numpy.view to cast numpy.compex to numpy.double; itemsize of complex narray is set to be twice itemsize of double narray 2016-01-24 18:42:13 +09:00
Atsushi Togo 0b84ad0a43 Memory layouts of numpy arrays of dynamical_matrix and derivative_dynmat are changed. 2016-01-24 11:58:01 +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 fcdcd6aaf4 MEASURE_R2N macro is made for measuring peformance of reciprocal_to_normal_squared_openmp by JS 2015-10-03 13:27:16 +09:00
Atsushi Togo 22bb439159 OpenMP concurrency againt band^2 is implemented and automatic choice of OpenMP for triplets or band^2. 2015-10-02 16:32:22 +09:00
Atsushi Togo 7efd534703 Fix function name 2015-10-02 16:21:06 +09:00
Atsushi Togo b3f08c7202 Performance tuning by JM. 2015-10-02 15:05:04 +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 22c6919513 Detailed imag-part of self energy is output with --write_detailed_gamma option. 2015-09-17 15:57:34 +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 b99bfa2e4a Create C-API interface of individual scattering contributions to imaginary part of self energy 2015-09-15 23:54:10 +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 e79569e492 Fix spelling 2015-09-15 22:29:25 +09:00
Atsushi Togo 7e0c760d31 Minor update of spglib (let primitive cell of rhombohedral type be always rhombohedral cell) 2015-08-18 17:50:47 +09:00
Atsushi Togo fea76c4a54 Minor update of spglib 2015-08-09 07:58:16 +09:00
Atsushi Togo 37a713d656 Implementation in C to get frequencies on vertices of tetrahedra 2015-08-08 00:21:59 +09:00
Atsushi Togo fb85aa9f1b Under implementation of DOS-tetrahedron in C 2015-08-07 15:42:16 +09:00
Atsushi Togo eeb295cdb8 Under implementation of tetrahedron method calculator 2015-08-06 17:03:59 +09:00
Atsushi Togo bca1599f34 Use Macro to access numpy data 2015-08-06 15:43:47 +09:00
Atsushi Togo 8c2cf54f3c Minor update of spglib 2015-08-05 17:40:04 +09:00
Atsushi Togo 31071c5522 Lapack phonon solver for mesh sampling 2015-08-05 16:55:14 +09:00
Atsushi Togo 894ba52ffc Minor update of spglib 2015-08-05 16:54:42 +09:00
Atsushi Togo 0bc7bd7f30 Move phonon solver from phonoc_utils.c to phonon.c 2015-08-05 12:28:18 +09:00
Atsushi Togo b83aa3f66d Move contents of phonoc_math to phonoc_utils 2015-08-05 12:27:23 +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 cd8d0577ad Update spgilb to version 1.8.2.1 2015-08-04 17:52:40 +09:00
Atsushi Togo 308311d462 Update pyspgilb to version 1.8.2 2015-08-03 17:39:10 +09:00
Atsushi Togo 4c9957e187 Follow the update of spglib 2015-08-02 12:48:12 +09:00
Atsushi Togo 1d67bf3a97 Update spglib to version 1.8.2 2015-08-02 11:57:26 +09:00
Atsushi Togo f175f0367b Update spglib to version 1.8.1 2015-07-11 10:02:44 +09:00
Atsushi Togo cfcfaad5e8 Use macros for numpy C-API data access 2015-07-07 10:20:11 +09:00
Atsushi Togo f98f50d66e Update spglib-1.8 2015-07-06 18:06:44 +09:00