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Author SHA1 Message Date
Atsushi Togo 88a2b954f9 Tetrahedron method is going to implement. 2014-01-11 18:18:40 +09:00
Atsushi Togo 1232913f52 Tetrahedron method in C 2014-01-08 14:45:42 +09:00
Atsushi Togo 8a92314fdd Tetrahedron method in C is imported from spglib. 2014-01-07 18:34:03 +09:00
Atsushi Togo e65056c955 Update tetrahedron method in C 2014-01-06 23:43:05 +09:00
Atsushi Togo c9bb4c2058 Tetrahedron method in C/spglib 2014-01-06 18:14:38 +09:00
Atsushi Togo 7e2c610f9e Adjust indent 2014-01-06 18:14:22 +09:00
Atsushi Togo d26486cdb6 Comment update 2013-12-25 13:58:45 +09:00
Atsushi Togo 1e08b8edc0 Tolerance adjustment 2013-12-24 17:23:08 +09:00
Atsushi Togo 0ab0fcd77c Minor fix 2013-12-21 16:36:37 +09:00
Atsushi Togo df77a69228 Improve document 2013-12-21 16:36:28 +09:00
Atsushi Togo 7545330aa9 Remove #include <omp.h> 2013-12-08 09:35:44 +09:00
Atsushi Togo 6e46f4ee08 Fc3 permulation symmetry implemented in C 2013-11-14 00:11:54 +09:00
Atsushi Togo fd05a818c6 Bug fix in permutation symmetry 2013-11-14 00:11:31 +09:00
Atsushi Togo efcbd81f9f 0 is replaced by lapack_make_complex_double(0, 0) 2013-10-26 14:46:54 +09:00
Atsushi Togo f7c0fdcf50 Minor change 2013-10-26 00:12:11 +09:00
Atsushi Togo 2e723b3625 Minor change 2013-10-25 23:38:08 +09:00
Atsushi Togo 317db4f7a4 Preparing implementation of instantaneous phonon 2013-10-25 23:37:33 +09:00
Atsushi Togo 120d7abc82 Return complex fc3_sum instead of fc3_sum squared. This is for implementing frequency shift of instantaneous phonon. 2013-10-25 23:37:01 +09:00
Atsushi Togo 1cd7579b34 q-points in BZ are used to calculate frequency shift by fc4. 2013-10-22 16:34:16 +09:00
Atsushi Togo 5383a2c98c Isotope scattering implementation in C 2013-10-10 16:42:32 +09:00
Atsushi Togo ea12370b63 Isotope scattering implementation 2013-10-09 19:35:27 +09:00
Atsushi Togo b260d0e6b8 BZ grid address order is modified. grid_address is not overwritten. 2013-10-09 13:15:45 +09:00
Atsushi Togo c32ff4f727 Triplets finder in spglib update 2013-10-08 15:31:37 +09:00
Atsushi Togo b5247d3ccf Modify BZ mesh sampling way 2013-10-08 00:25:21 +09:00
Atsushi Togo 1b7e3aa0e8 A boundary treatment for no-kappa-stars option in thermal conductivity 2013-09-27 16:15:33 +09:00
Atsushi Togo bbded2e982 Mesh sampling in reciprocal primitive lattice is transformed to that in BZ 2013-09-26 18:57:35 +09:00
Atsushi Togo ea67f0bb74 Thinking about good sampling method of BZ... 2013-09-24 18:01:38 +09:00
Atsushi Togo 2aacaef782 Relocate q-points in BZ 2013-09-23 22:45:15 +09:00
Atsushi Togo 98994780af Replace copying data by casting data 2013-09-22 23:18:47 +09:00
Atsushi Togo 18074bdefa Implementation of relocate_BZ_grid_address 2013-09-22 23:03:35 +09:00
Atsushi Togo 424129087a Implementing relocation of grid address inside BZ 2013-09-22 16:42:01 +09:00
Atsushi Togo 79586369b6 Update spglib to v1.5.1 2013-09-10 14:01:49 +09:00
Atsushi Togo 39996ec929 Fix collect_undone_grid_points in interaction.ccreated trouble by boundary treatment 2013-09-09 16:53:02 +09:00
Atsushi Togo 5277d16dda Remove boundary treatment part from interaction.c 2013-09-08 09:09:13 +09:00
Atsushi Togo deebc21507 Boundary treatment of triplets when mesh number is even 2013-09-06 14:08:52 +09:00
Atsushi Togo 0ebe23a1ec Boundary treatment of triplets when mesh number is even 2013-09-05 18:30:32 +09:00
Atsushi Togo 00ac856b22 Improve performance of permutation symmetry of fc3 and fc4 2013-09-03 11:50:32 +09:00
Atsushi Togo 3608972dc3 C implementation of permulation symmetry fc4 2013-08-28 16:22:36 +09:00
Atsushi Togo c8f21568ff C implementation of translational invariance for fc4 and multi-threading for distribute fc4 2013-08-28 13:06:31 +09:00
Atsushi Togo ae35396764 Create phono4c to distinguish fc3 and fc4 in C implementation 2013-08-27 22:25:54 +09:00
Atsushi Togo 62aa1645d0 forcefit displacement matrix implementation in C 2013-08-26 22:42:44 +09:00
Atsushi Togo d6ac90f7d6 forcefit displacement matrix implementation in C 2013-08-26 17:21:42 +09:00
Atsushi Togo abdabb6848 forcefit displacement matrix implementation in C 2013-08-26 17:21:22 +09:00
Atsushi Togo 977aae550d Collection of small changes for maintainance 2013-08-25 15:54:01 +09:00
Atsushi Togo 035fb353dc C implementation of frequency shifts from fc4 interaction 2013-08-24 22:20:27 +09:00
Atsushi Togo 365f3c40b1 Avoiding initialization problem of array elements 2013-08-24 00:32:57 +09:00
Atsushi Togo b0dad166f2 Frequency shift code implementation with parallelization 2013-08-23 11:38:03 +09:00
Atsushi Togo 4ade42ae5d Frequency shift code implementation 2013-08-23 00:21:04 +09:00
Atsushi Togo c3e5d408e9 Frequency shift code implementation for parallelization 2013-08-22 17:18:08 +09:00
Atsushi Togo e84a7bd60f Frequency shift code implementation 2013-08-21 18:09:15 +09:00
Atsushi Togo 11de1c9feb One shot force constants calculation multithreading 2013-08-17 00:10:44 +09:00
Atsushi Togo ec74eddcc9 One shot force constants calculation 2013-08-16 22:51:19 +09:00
Atsushi Togo d9583d5970 One shot force constants calculation update 2013-08-16 17:56:49 +09:00
Atsushi Togo 03095b91e3 Bug fix of fc4 calculation of C implementation 2013-07-26 18:41:48 +09:00
Atsushi Togo 450bc0c2c6 fc3 symmetrization by phonon index exhange 2013-07-21 16:41:07 +09:00
Atsushi Togo 93133579e5 fc3 symmetrization by phonon index exhange 2013-07-21 14:29:29 +09:00
Atsushi Togo 4c5b06f94e fc4 implementation; modifying existing code to reuse them 2013-07-20 19:31:37 +09:00
Atsushi Togo ed454cf81d Directory structure change 2013-07-18 18:59:36 +09:00
Atsushi Togo 837320a0a7 Change matrix arrangement to obtain fc2 2013-07-16 15:20:12 +09:00
Atsushi Togo fca8c3d7b7 Improve group velocity; frequency cutoff was implemente 2013-07-14 16:32:34 +09:00
Atsushi Togo d427f0db4b Code cleaning 2013-07-11 12:56:19 +09:00
Atsushi Togo f730b9d17e Old code is removed. 2013-07-11 11:40:18 +09:00
Atsushi Togo 03378532dd Almost finishing reimplementation of BTE-RTA. 2013-07-10 17:29:38 +09:00
Atsushi Togo ecc21afdec Continue reimplementation of BTE-RTA 2013-07-09 23:51:57 +09:00
Atsushi Togo 719dca6490 Start reimplementation of BTE-RTA. 2013-07-09 18:17:50 +09:00
Atsushi Togo 9e92dfda2b Linewidth reimplementation 2013-07-08 22:50:00 +09:00
Atsushi Togo f3b742f7b7 Start reimplementation of linewidth interface. 2013-07-08 17:23:41 +09:00
Atsushi Togo e52b640518 Rewriting for adapting new imag-part self energy 2013-07-08 08:20:59 +09:00
Atsushi Togo 40b455bda8 Mostly finishing C implementation of imaginary part of self energy 2013-07-06 01:26:46 +09:00
Atsushi Togo 0f67ada69c Continue re-implementation of self energy 2013-07-05 15:17:30 +09:00
Atsushi Togo 708f3e9caa Continue re-implementation of self energy 2013-07-04 17:22:12 +09:00
Atsushi Togo 15e7bc920d Update phonon3 2013-07-03 21:49:43 +09:00
Atsushi Togo 76651312a1 Continue re-implementation of self energy 2013-07-03 17:57:57 +09:00
Atsushi Togo a710fa557a Update phonon3 2013-07-02 22:29:11 +09:00
Atsushi Togo 9a3d697c9d Continue re-implementation of self energy 2013-07-02 17:07:36 +09:00
Atsushi Togo bac7512e55 Continue re-implementation of self energy 2013-07-02 13:03:55 +09:00
Atsushi Togo 2b95e1f77b Update phonon3 2013-07-02 09:04:25 +09:00
Atsushi Togo 4300c8ff2d Update phonon3 2013-07-01 22:25:14 +09:00
Atsushi Togo 786097e048 Continue re-implementation of self energy 2013-07-01 17:06:38 +09:00
Atsushi Togo d4e3cc677d Update phonon3 2013-07-01 00:27:24 +09:00
Atsushi Togo 028e3e9ae8 Update phonon3; starting C implementation 2013-06-30 00:47:51 +09:00
Atsushi Togo be4e1fdfa1 numpy array to intc and double for C compatibility 2013-05-10 16:23:49 +09:00
Atsushi Togo 5aa5f594cf Backlog of migration of numpy int32 2013-05-08 11:00:01 +09:00
Atsushi Togo c7fce6884a Rewriting numpy.int64 to numpy.int32 2013-05-02 19:04:19 +09:00
Atsushi Togo 165aec2d6e Memory allocation reconsideration in q2v.py 2013-05-01 23:35:54 +09:00
Atsushi Togo 5beda2c6ce Lorenzian can be used to approx. delta function in calculation of Gamma switching distribution function by C-macro in gamma.c 2013-04-27 17:26:11 +09:00
Atsushi Togo 74a2beafbd Fix triplet search bug 2013-04-27 17:10:50 +09:00
Atsushi Togo ead1656f1e Change directory names in the C code 2013-04-27 15:23:28 +09:00
Atsushi Togo 5b9699a8f9 Improve the speed of ir-q-points search 2013-04-25 15:04:21 +09:00
Atsushi Togo c175749b27 Tune-up interaction_strength.c by omp 2013-04-25 09:45:32 +09:00
Atsushi Togo 0af157404b Resolve some bottle necks for finding triplets 2013-04-24 23:57:27 +09:00
Atsushi Togo bf91d53f1d OpenMP implementation for triplet search in spglib 2013-04-24 18:32:19 +09:00
Atsushi Togo 7f2157a2aa Use larger loop for OpenMP in ph-ph interaction calculation in C 2013-04-24 15:41:07 +09:00
Atsushi Togo 08b374b05a Update spglib to version 1.4.1 2013-04-16 17:28:22 +09:00
Atsushi Togo eedc4c2646 Update spglib 2013-04-15 16:58:00 +09:00
Atsushi Togo 7bde53247c Improve performance of q-constraint triplet search in spglib 2013-03-27 15:01:05 +09:00
Atsushi Togo a9ab5bd5a2 Remove printf line 2013-03-27 10:22:52 +09:00
Atsushi Togo a27e1251a3 Read gammas for calculating BTE-RTA 2013-03-11 19:27:13 +01:00
Atsushi Togo fe783b928a A small bug fix for NAC 2013-03-08 16:16:45 +09:00
Atsushi Togo 280d7d18fd Interaction intensity is calcualted in C with NAC. 2013-03-07 18:37:10 +09:00
Atsushi Togo b84bdcdfb4 Interaction intensity is calcualted only with C part (NAC is not yet). 2013-03-07 11:00:01 +09:00
Atsushi Togo 9998d320da Modification toward internal phonon solver 2013-03-06 23:52:39 +09:00
Atsushi Togo a9a05cabb1 Modification toward internal phonon solver 2013-03-06 18:23:12 +09:00
Atsushi Togo 2d2926f208 lapack_complex_double is used instead of npy_cdouble in C part 2013-03-06 16:43:24 +09:00
Atsushi Togo 890e307426 Modification toward sharing dynmat.c between _phonopy.c and _phono3py.c 2013-03-06 08:01:22 +09:00
Atsushi Togo f68c189905 Port smallest vectors in phonopy to phono3py. 2013-03-05 18:45:37 +09:00
Atsushi Togo 0542763680 Small modifications 2013-03-03 23:22:28 +09:00
Atsushi Togo 3c3051fa29 Triplet search update 2013-03-03 17:43:40 +09:00
Atsushi Togo 749cde5209 Separate c-implementation of interaction strength to another function 2013-03-02 18:52:22 +09:00
Atsushi Togo 53b4d4f438 C implementation of NAC dynamical matrix 2013-02-27 00:15:45 +09:00
Atsushi Togo 3b8c5b51a5 C-implementation of NAC 2013-02-26 01:24:10 +09:00
Atsushi Togo 16f4746f14 Group velocity interface 2013-02-22 22:46:23 +09:00
Atsushi Togo b5a3d72dab Thermal conductivity code update 2013-02-18 15:05:15 +09:00
Atsushi Togo fa8ec4d675 Thermal conductivity code update 2013-02-16 01:14:10 +09:00
Atsushi Togo 4f6a0943ef Double count in triplets and fix conversion factor 2013-02-14 01:33:01 +09:00
Atsushi Togo a441a20eb7 Header files were moved. 2013-02-07 14:58:55 +09:00
Atsushi Togo 2b08faf909 Header files for extension were moved. 2013-02-07 14:53:18 +09:00
Atsushi Togo 0b0490ca5b Code clean-up for ph-ph interaction 2013-02-07 00:29:22 +09:00
Atsushi Togo 51de88929e Update spglib to version 1.4 2012-12-14 17:58:10 +09:00
Atsushi Togo 7f5a732efb Commit version 1.6.3 2012-12-11 17:15:20 +09:00