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Author SHA1 Message Date
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
Atsushi Togo d9727125ff Update spglib to 1.8 2015-06-25 22:04:21 +09:00
Atsushi Togo f0e0ca4f2f Minor update of spglib 2015-06-17 17:44:35 +09:00
Atsushi Togo ac5a5b5f7e Finish moving triplet code in phono3py from spglib 2015-06-17 16:59:02 +09:00
Atsushi Togo 05590636bd Add license information at the heads of the codes 2015-06-17 15:28:31 +09:00
Atsushi Togo 7d55885c17 q-triplets codes in spglib were moved to phonopy 2015-06-17 15:27:36 +09:00
Atsushi Togo 7c707637ca q-triplets codes in spglib were moved to phonopy 2015-06-17 15:27:10 +09:00
Atsushi Togo 7d345b5503 q-triplets codes in spglib were moved to phonopy 2015-06-17 15:26:54 +09:00
Atsushi Togo 470f6eb440 q-triplets codes in spglib were moved to phonopy 2015-06-17 15:17:37 +09:00
Atsushi Togo 57e9eb63d7 Update to spglib 1.8 2015-06-17 15:06:47 +09:00
Atsushi Togo 8c103a061f q-triplets codes in spglib were moved to phonopy 2015-06-17 15:04:29 +09:00
Atsushi Togo b8ddc5ce12 Update spglib 2015-04-06 16:00:09 +09:00
Atsushi Togo 5cedccecc4 Update spglib to 1.7.3-pre3 2015-04-05 23:23:50 +09:00
Atsushi Togo 86d8bfe58e Update spglib to 1.7.3-pre2 2015-04-04 13:55:48 +09:00
Atsushi Togo 5738516d9f Macro was described oppositely. 2015-04-03 11:12:01 +09:00
Atsushi Togo bc2ebaf17e Update spglib to 1.7.3-pre2 2015-03-31 23:57:39 +09:00
Atsushi Togo 8324e6822c Update spglib to 1.7.3-pre 2015-03-20 22:20:29 +09:00
Atsushi Togo 37577edf01 Update spglib interface 2015-03-20 18:34:42 +09:00
Atsushi Togo 736a17a4b4 Update spglib to 1.7.2 2015-03-11 13:50:57 +09:00
Atsushi Togo 4f28f12f46 PyInt to PyLong 2015-03-08 11:06:20 +09:00
Atsushi Togo 8fb91fc258 Spglib update to v1.7.2-pre 2015-02-24 18:34:04 +09:00
Atsushi Togo e966fefc66 Update spglib 2015-02-10 15:39:32 +09:00
Atsushi Togo 838504e2b1 Improve frequency shift by fc3 2015-02-03 18:24:36 +01:00
Atsushi Togo 452b905942 Remove unnecessary argument of a function 2015-02-02 14:56:27 +01:00
Atsushi Togo 81829151c1 Implementing fc3 frequency shift in C 2015-01-30 23:34:44 +09:00
Atsushi Togo 333d5b1525 Fix variable typos 2015-01-30 23:34:21 +09:00
Atsushi Togo eac7f36235 overwrite option for distribute_fc4 2015-01-22 17:25:00 +09:00
Atsushi Togo 9453251f4a fc2 and fc3 are calculated from right most elements of displacements 2015-01-18 22:20:15 +09:00
Atsushi Togo 5cf0409fe7 Minor fix 2015-01-07 17:23:20 +09:00
Atsushi Togo 105f953a2d Remove old jdos code 2015-01-07 17:22:57 +09:00
Atsushi Togo c265a6f844 Refactoring: variable names 2014-11-29 15:05:51 +09:00
Atsushi Togo d023d0a094 Fix triplets search 2014-11-29 14:55:01 +09:00
Atsushi Togo 7a9a3d45ab Spglib update to v1.7 2014-11-21 14:24:03 +09:00
Atsushi Togo bb0fbc5e76 Update spglib to v1.6.4 2014-10-16 18:03:30 +09:00
Atsushi Togo 95f8111a85 Return eigenvalues in pseudo-inversion of collision matrix in the use of lapacke or libflame 2014-10-15 12:58:45 +09:00
Atsushi Togo 246b0026b4 Mode thermal conductivity is saved. 2014-10-08 14:44:59 +09:00
Atsushi Togo e5361fa12e Implement pinv from DGESVD routine in lapack 2014-09-18 12:43:28 +09:00
Atsushi Togo 0f70e7ac9f Taking care of python 2.5 or before 2014-09-09 11:25:47 +09:00
Atsushi Togo 2165238a25 Merge branch 'master' of https://github.com/materialsvirtuallab/phonopy into python3 2014-09-09 11:03:05 +09:00
__sp__ 97888bac86 More fixes for PyInt and PyString. 2014-09-08 08:42:54 -07:00
__sp__ 784c2e3d57 Update spglib for Py3k compatibility. 2014-09-08 08:01:36 -07:00
Atsushi Togo 6b7d161624 Segmentation fault when fc3 is huge. The reason is not clear. To prepare a new clean numpy array and then to copy to it worked. This requires twice large memory space. In addition, for large fc3 case, memory leak-like behavior was found (numpy 1.8.1-ubuntu). Memory usage constantly increases during distributing fc3. 2014-09-03 19:16:33 +09:00
Atsushi Togo 44e474808e Follow the change of tensor3_rotation in fc3.c after the tag v0.9.0. This may induce bug. 2014-09-03 19:11:17 +09:00
Atsushi Togo 300c3b2ea9 Minor name changes 2014-08-15 18:52:29 +09:00
Atsushi Togo 8f618ccdec Merge calculation of triplet integration weights in JDOS to that in triplets.py; class 1 event is re-defined as twice the value of the original one 2014-08-14 17:54:20 +09:00
Atsushi Togo b0488b2965 Update spglib 2014-08-11 14:37:28 +09:00
Atsushi Togo a40f5efaa4 Spglib update 2014-08-10 22:57:33 +09:00
Atsushi Togo 236cdbc052 Spglib update 2014-08-10 22:47:06 +09:00
Atsushi Togo 2b37747948 Minor update of spglib 2014-08-05 10:54:13 +09:00
Atsushi Togo 807569fbbf spglib update 2014-08-04 21:48:41 +09:00
Atsushi Togo 93508a15ad In joint DOS, sum of two delta functions is also calculated 2014-07-17 15:59:20 +09:00
Atsushi Togo e7fa962c0b Pull out get_grid_point to spglib API 2014-07-07 18:22:19 +09:00
Atsushi Togo e6dc864591 Code refactoring 2014-07-07 17:16:56 +09:00
Atsushi Togo 081c0f6314 Creating interface to translate grid address to grid point index and making difference between single and double meshes clearer 2014-07-07 01:11:08 +09:00
Atsushi Togo ac9529c794 Fix C pointer cast 2014-07-07 01:09:33 +09:00
Atsushi Togo 5b5b3c0afc Finding equivalent atoms with broken symmetry due to unusual supercell shape 2014-07-06 02:00:21 +09:00
Atsushi Togo 99898c221c Minor fix 2014-06-18 18:40:46 +09:00
Atsushi Togo b9696f7af8 Reverse to the original code 2014-06-18 18:06:29 +09:00
Atsushi Togo 1aa723ea5f Experimental change 2014-06-18 17:57:08 +09:00
Atsushi Togo e02566e068 Experimental change 2014-06-18 17:29:23 +09:00
Atsushi Togo 22f2412994 Re-fix sprintf problem that was the behavior undefined 2014-06-11 23:19:18 +09:00
Atsushi Togo 1d5cdf8be9 Comment out lines of libflame 2014-05-23 12:59:40 +09:00
Atsushi Togo 154e3fe9f7 Expansion of ir-collision matrix to full matrix to solve scalar type collision matrix 2014-05-19 12:05:14 +09:00
Atsushi Togo ab3b9bc01e Expansion of ir-collision matrix to full matrix to solve scalar type collision matrix 2014-05-18 23:12:57 +09:00
Atsushi Togo 612f10faee Minor fix 2014-05-16 12:19:43 +09:00
Atsushi Togo 1ebd760cf3 Minor change 2014-05-16 11:27:00 +09:00
Atsushi Togo 69a886e9d8 Boundary collection of collision matrix 2014-05-15 22:24:58 +09:00
Atsushi Togo 06d9fb5e2c Some implementation in C for no-kappa-star option of LBTE 2014-05-15 15:54:51 +09:00
Atsushi Togo 53a0e298cf Rename libflame wrapper function 2014-05-14 15:34:32 +09:00
Atsushi Togo 47a1aff4a8 Improve code representation of get_kappa 2014-05-14 14:23:54 +09:00
Atsushi Togo 9aab95f04d Symmetrizations of kappa tensor and degenerate elements of collision matrix 2014-05-14 13:54:19 +09:00
Atsushi Togo 5d7c4c49c7 lapack wrapper is moved to anharmonic directory. eigenvalue solver wrapper is implemented. 2014-05-13 11:23:20 +09:00
Atsushi Togo e4314986e4 SVD test of libflame 2014-05-12 17:54:20 +09:00
Atsushi Togo 0a5ce8df95 SVD test of libflame 2014-05-12 15:17:59 +09:00
Atsushi Togo b426d2237b Libflame Hevd version 2014-05-10 22:10:23 +09:00
Atsushi Togo af9938eff2 Libflame Hevd version 2014-05-10 16:33:05 +09:00
Atsushi Togo fa2c655ee6 Libflame Hevd version 2014-05-10 16:08:18 +09:00
Atsushi Togo a6045d5f14 Considering BZ boundary for triplets 2014-05-10 14:04:24 +09:00
Atsushi Togo a13800afc2 Considering BZ boundary for triplets 2014-05-08 22:20:17 +09:00
Atsushi Togo 4b3eafe6af Considering BZ boundary for triplets 2014-05-08 18:06:16 +09:00
Atsushi Togo ae49d95aac collision matrix symmetrization implemented in C 2014-05-08 15:44:59 +09:00
Atsushi Togo ae9016186a Minor modification of flame_wrapper 2014-05-07 22:48:38 +09:00
Atsushi Togo 68d1699920 Move lapack_wrapper and create flame_wrapper 2014-05-06 22:46:28 +09:00
Atsushi Togo 1d6f87aed8 Memory initialization issue to get nan sometimes 2014-05-01 11:02:46 +09:00
Atsushi Togo be7cbf5d70 The way to sum was wrong. The result can change slightly. 2014-04-30 20:42:14 +09:00
Atsushi Togo 182b48a709 C implementation of collision matrix 2014-04-29 16:00:44 +09:00
Atsushi Togo 4ebe90b8b9 Add special case of sinh function that is used for counting phonon occupation 2014-04-29 16:00:28 +09:00
Atsushi Togo 12ca7b4a4a Add special case of sinh function that is used for counting phonon occupation 2014-04-29 16:00:16 +09:00
Atsushi Togo cc7de20476 Filename change 2014-04-29 12:13:41 +09:00
Atsushi Togo 0677e62113 Under the implementation of collision matrix and LBTE conductivity 2014-04-28 16:22:55 +09:00
Atsushi Togo 035d662fa7 Under the implementation of collision matrix and LBTE conductivity 2014-04-27 21:53:17 +09:00
Atsushi Togo 9bd04d76f0 Under the implementation of collision matrix and LBTE conductivity 2014-04-25 20:25:27 +09:00
Atsushi Togo f503928cac Under the implementation of collision matrix and LBTE conductivity 2014-04-22 12:40:27 +09:00
Atsushi Togo 4a183db2a2 Change output format of ir-triplets 2014-04-09 17:23:52 +09:00
Atsushi Togo 1f4ce207df Implementation of integration weights from smearing method 2014-04-06 17:44:26 +09:00
Atsushi Togo f62a273559 C implementation of group velocity 2014-03-22 22:57:25 +01:00
Atsushi Togo 9045b0d200 Making interface for choosing the way to divide microzone by tetrahedra with 4 diagonals 2014-03-14 22:31:34 +01:00
Atsushi Togo 850110cce8 Extend tetrahedron method of three phonons 2014-03-13 06:19:38 +01:00
Atsushi Togo 26cf7020c0 Extend tetrahedron method of three phonons 2014-03-11 22:18:01 +01:00
Atsushi Togo d4aa573dad Spglib update 2014-02-14 11:08:10 +09:00
Atsushi Togo a688c08621 Isotope scattering with tetrahedron method in C 2014-02-12 20:18:40 +09:00