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166 Commits

Author SHA1 Message Date
Atsushi Togo 4a544564d5 Minor change & set version as 0.5.3 2013-09-03 15:59:32 +09:00
Atsushi Togo 622999275c Minor change & set version as 0.5.3 2013-09-03 15:57:18 +09:00
Atsushi Togo 5a00b55997 Frequency shift code implementation 2013-08-20 17:43:52 +09:00
Atsushi Togo b7772d9ad9 One shot force constants calculation 2013-08-06 18:49:28 +09:00
Atsushi Togo f990795c42 Code cleaning 2013-07-30 17:07:21 +09:00
Atsushi Togo e84e4ca5ad Directory structure change; group_velocity is moved under phonon 2013-07-27 15:52:14 +09:00
Atsushi Togo 082f465c48 Cleaning of fc4 I/O 2013-07-26 16:03:20 +09:00
Atsushi Togo 5c20c65211 Implement triple displacements 2013-07-25 19:23:25 +09:00
Atsushi Togo bb2a26a1c6 Update fc4 2013-07-23 17:44:20 +09:00
Atsushi Togo 93133579e5 fc3 symmetrization by phonon index exhange 2013-07-21 14:29:29 +09:00
Atsushi Togo 5579570da0 fc4 implementation; modifying existing code to reuse them 2013-07-20 12:48:28 +09:00
Atsushi Togo 8444270445 Code cleaning of phono3py and phono4py 2013-07-19 22:34:25 +09:00
Atsushi Togo 178b0cbb8f phono3py script cleaning 2013-07-19 17:23:18 +09:00
Atsushi Togo 5ac35ddd87 phono3py script cleaning 2013-07-19 17:13:21 +09:00
Atsushi Togo ed454cf81d Directory structure change 2013-07-18 18:59:36 +09:00
Atsushi Togo fca8c3d7b7 Improve group velocity; frequency cutoff was implemente 2013-07-14 16:32:34 +09:00
Atsushi Togo 719dca6490 Start reimplementation of BTE-RTA. 2013-07-09 18:17:50 +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 dad3670401 Update phonon3 2013-07-03 23:01:58 +09:00
Atsushi Togo 76651312a1 Continue re-implementation of self energy 2013-07-03 17:57:57 +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 ba1aa2da1a Update phonon3 2013-06-27 23:32:08 +09:00
Atsushi Togo 39d3c12434 Start re-implementation of self energy 2013-06-27 18:40:49 +09:00
Atsushi Togo f95d746055 jdos catch up recent update 2013-06-26 15:13:03 +09:00
Atsushi Togo f4bb4138ab Comma is used as separater for --gp option 2013-06-23 22:11:44 +09:00
Atsushi Togo 65dd798c83 Accept half mesh shift for kappa calculation 2013-06-23 21:41:53 +09:00
Atsushi Togo 4b415a0977 Under the implementation of coase grid shift 2013-06-21 19:23:54 +09:00
Atsushi Togo 0d71a95716 Implement --ion_clamped option 2013-06-18 17:01:31 +09:00
Atsushi Togo f0a14583ca fc3 Gruneisen band implementation 2013-05-27 11:31:10 +09:00
Atsushi Togo 2ac5deb114 Band structure for fc3 Gruneisen parameter 2013-05-26 22:14:12 +09:00
Atsushi Togo b8f54141e9 More general translational invarilance for fc2 and fc3 2013-05-26 16:20:53 +09:00
Atsushi Togo 7c1614b2c3 NAC capability for Gruneisen tensor from fc3 2013-05-26 12:34:04 +09:00
Atsushi Togo 9a66fd9fe9 NAC capability for Gruneisen tensor from fc3 2013-05-26 12:14:18 +09:00
Atsushi Togo c7fce6884a Rewriting numpy.int64 to numpy.int32 2013-05-02 19:04:19 +09:00
Atsushi Togo 74a2beafbd Fix triplet search bug 2013-04-27 17:10:50 +09:00
Atsushi Togo d98b1b2b6b Implementation of write-gamma option 2013-04-24 13:23:04 +09:00
Atsushi Togo 24789d2548 fc2 extra save to fc2_extra.hdf5 2013-04-18 21:26:25 +09:00
Atsushi Togo dffc952b07 Do nothing when only creating fc3.hdf5 2013-04-16 13:27:49 +09:00
Atsushi Togo 038fafb3b1 Document update toward version 1.6.4 2013-04-13 23:39:29 +09:00
Atsushi Togo 27b4f1be08 Implement writing and reading fc2 and fc3 from hdf5 2013-04-05 17:18:17 +09:00
Atsushi Togo 48fbdf50c8 Interface for read and write amplitudes 2013-04-04 22:19:30 +09:00
togo 77a1eb76d3 BTE-RTA data output to hdf5 2013-03-28 17:18:02 +09:00
Atsushi Togo 7bde53247c Improve performance of q-constraint triplet search in spglib 2013-03-27 15:01:05 +09:00
Atsushi Togo a27e1251a3 Read gammas for calculating BTE-RTA 2013-03-11 19:27:13 +01:00
Atsushi Togo 749cde5209 Separate c-implementation of interaction strength to another function 2013-03-02 18:52:22 +09:00
Atsushi Togo ac2f5f0ea6 Mesh sampling reduction for lifetime integration 2013-02-25 14:42:34 +09:00
Atsushi Togo 16d2bfc6a9 Accepting multiple sigmas and cleaning 2013-02-20 18:21:35 +09:00
Atsushi Togo c52018d279 Thermal conductivity code update 2013-02-20 12:28:32 +09:00
Atsushi Togo b5a3d72dab Thermal conductivity code update 2013-02-18 15:05:15 +09:00
Atsushi Togo 0f08e0d772 Thermal conductivity code update 2013-02-15 01:00:13 +09:00
Atsushi Togo 4f6a0943ef Double count in triplets and fix conversion factor 2013-02-14 01:33:01 +09:00
Atsushi Togo f951174d07 Under development of BTE-RTA 2013-02-10 15:59:14 +09:00
Atsushi Togo 016a641627 Under development of BTE-RTA 2013-02-10 01:30:08 +09:00
Atsushi Togo aae4ec59e9 Lifetime implementation 2013-02-08 23:44:52 +09:00
Atsushi Togo 0d967f3b18 Just clean-up anharmonic code 2013-02-08 18:34:46 +09:00
Atsushi Togo 6032cfd9ea Divide q2v.py into new files 2013-02-07 23:09:36 +09:00
Atsushi Togo 0b0490ca5b Code clean-up for ph-ph interaction 2013-02-07 00:29:22 +09:00
Atsushi Togo 71c1c32212 Mesh sampling interface for gruneisen in anharmonic code 2013-02-06 17:48:58 +09:00
Atsushi Togo 07de9bf3a9 Update gruneisen in anharmonic code 2013-02-06 01:17:30 +09:00
Atsushi Togo 399e655529 Clean-up and interface updates of gruneisen in anharmonic code 2013-02-05 18:00:25 +09:00
Atsushi Togo 98003b9e71 Commit version 1.6.3 2012-12-11 17:19:23 +09:00