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370 Commits

Author SHA1 Message Date
Atsushi Togo bb700a3e1f Updated spglib to v1.14.1 2020-03-24 07:39:04 +09:00
Atsushi Togo 61f29b8a51 Iteration loop is made to loosen crystal structure geometry tolerance until match for finding atomic permutation by symmetry 2019-10-12 13:21:43 +09:00
Atsushi Togo 918b07e194 Some refactoring and minor fixes 2019-10-12 08:34:36 +09:00
Atsushi Togo c8608b9d40 Fix the issue #101 increasing the search space of lattice points 2019-10-11 15:27:42 +09:00
Atsushi Togo 3f96d151f3 Update spglib to v1.13.0 2019-07-21 16:55:38 +09:00
Atsushi Togo bbe8036c0a Fix tetrahedron_mesh broken after changing to dense mesh, which was not used in phonopy but in phono3py-kaccum 2019-02-11 22:32:18 +09:00
Atsushi Togo a2947a8684 Minor fix to use kgd_get_dense_grid_point_double_mesh in spglib 2019-02-04 16:48:53 +09:00
Atsushi Togo 3f4e578f33 Changed to 64bit grid point addressing by size_t 2019-02-04 11:54:28 +09:00
Atsushi Togo 11851b9662 Spglib to v1.12.1 2019-01-30 14:46:18 +09:00
Atsushi Togo c72fff3d90 Update spglib to v1.12.0 2019-01-29 15:57:56 +09:00
Atsushi Togo d73bd89dcf Update spglib to 7ddc46 2019-01-28 18:16:21 +09:00
Atsushi Togo 5ca92356e3 Update spglib to v1.11.2 2018-12-08 11:36:36 +09:00
Atsushi Togo 9a5340e201 Update spglib to v1.11.1 2018-11-14 13:40:05 +09:00
Atsushi Togo a2d6d9513c Update spglib to v1.11.1 2018-11-13 17:29:58 +09:00
Atsushi Togo 6340bed309 Write to make thermal property calculation easily calculated grid point by grid point. This may be used in the future to adopt MeshIter 2018-07-26 11:17:49 +09:00
Atsushi Togo 8abbb7fa73 Update spglib 1.10.3 2018-07-14 13:59:05 +09:00
Atsushi Togo 6e989ceaeb Lines for some test 2018-07-05 17:06:29 +09:00
Atsushi Togo 92553b6f88 Fixed get_smallest_vector in C 2018-07-05 00:00:02 +09:00
Atsushi Togo d0d212ff8d Fixing get_smallest_vector in C 2018-07-04 23:30:20 +09:00
Atsushi Togo 69548486db C-API for get_smallest_vectors 2018-06-21 20:15:13 +02:00
Atsushi Togo 67b2f80861 Partially C-API for get_smallest_vectors 2018-06-21 16:05:27 +02:00
Atsushi Togo 165dc79498 Refactoring around symmetrization of force constants 2018-04-28 15:33:49 +09:00
Atsushi Togo b840ac786b Memory efficent implementation of force constant computation 2018-04-26 14:54:51 +09:00
Atsushi Togo 8fdbaa0015 nsym_list and s2pp are computed in python rather than in C 2018-04-24 12:30:53 +09:00
Atsushi Togo f18d5ce240 compute_all_sg_permutations and related methods are moved to cells.py. show_drift for compact_fc is rewritten not distributing fc not to use memory space 2018-04-23 23:03:49 +09:00
Atsushi Togo 8671dce52f Merge perm-sym and transpose of compact-fc 2018-04-20 09:34:59 +09:00
Atsushi Togo 6aa6db751c Remove fc_tmp from perm-sym-compact 2018-04-20 09:11:21 +09:00
Atsushi Togo b42a8deb4d Write explanation of the way to transpose in compressed fc. 2018-04-19 00:08:56 +09:00
Atsushi Togo 27a113fa4e Symmetrize compact fc 2018-03-10 17:54:03 +09:00
Atsushi Togo bf405e766e Symmetrize compact fc 2018-03-10 14:31:17 +09:00
Atsushi Togo 6bb3cd46e7 Make an option to choose either full fc or compact fc 2018-03-02 15:41:35 +09:00
Atsushi Togo e81b0a2dbf Update dynamical matrix 2018-02-12 23:25:30 +09:00
Atsushi Togo 8b882c1d04 Minor refactoring 2018-02-12 19:36:00 +09:00
Atsushi Togo b8360b48a6 Fix Gonze NAC and coded by more straightforward expression to eqs. in paper 2018-02-12 18:48:33 +09:00
Atsushi Togo e7c83d7304 Minor refactoring 2018-02-12 17:33:08 +09:00
Atsushi Togo 0d95ef9d1f Minor update of variable names 2018-02-10 21:12:32 +09:00
Atsushi Togo 072a4daa40 Minor fix of dynmat.{c,h} 2018-02-10 17:47:51 +09:00
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