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314 Commits

Author SHA1 Message Date
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