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370 Commits

Author SHA1 Message Date
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
Atsushi Togo dbcd60f9c0 Set zero when f < cutoff 2014-02-10 14:36:48 +09:00
Atsushi Togo 0cf15ee533 Avoid divided by zero 2014-02-04 00:52:03 +09:00
Atsushi Togo 809761816e Athother way similar to imag self energy for tetrahedron method is implemented for Joint DOS, but it's not fast. 2014-01-22 18:39:44 +09:00
Atsushi Togo a7b383f7d7 Update for tetrahedron method implementing in C 2014-01-22 16:04:54 +09:00
Atsushi Togo d39a6381c1 Update for tetrahedron method implementing in C 2014-01-21 22:07:03 +09:00
Atsushi Togo e9ed3fea65 Update for tetrahedron method implementing in C 2014-01-21 18:20:40 +09:00
Atsushi Togo b3be2f54d9 Update tetrahedron method implementing in C 2014-01-21 00:54:07 +09:00
Atsushi Togo 06e45f82fb Update for tetrahedron method implementing in C 2014-01-20 18:12:28 +09:00
Atsushi Togo e7fa7a313c spglib update for tetrahedron method 2014-01-20 01:00:04 +09:00
Atsushi Togo 65e9d31c97 Tetrahedron method update 2014-01-15 18:33:28 +09:00
Atsushi Togo d6528716f9 Merge branch 'experiment' 2014-01-14 17:35:56 +09:00
Atsushi Togo 76920b25ce Joint DOS update 2014-01-14 17:35:13 +09:00
Atsushi Togo 3e3a7522c6 Extended mesh used for describing BZ is expanded to (mesh * 2) from (mesh * 2 - 1). 2014-01-14 00:26:29 +09:00