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837 Commits

Author SHA1 Message Date
Atsushi Togo abbeb4c1bb Minor fix to exit phono3py when only creating fc3.hdf5 2014-02-13 17:41:00 +09:00
Atsushi Togo a688c08621 Isotope scattering with tetrahedron method in C 2014-02-12 20:18:40 +09:00
Atsushi Togo 92c04f2aee Tetrahedron method for isotope scattering in Python 2014-02-11 15:26:25 +09:00
Atsushi Togo dbcd60f9c0 Set zero when f < cutoff 2014-02-10 14:36:48 +09:00
Atsushi Togo bef54fc980 Indent adjustment 2014-02-10 14:36:24 +09:00
Atsushi Togo aeeafcbf4c Update manual 2014-02-08 12:15:31 +09:00
Atsushi Togo fe00a71386 Qpoints mode interface update to obtain frequencies 2014-02-06 18:39:57 +09:00
Atsushi Togo d070cc5535 q-point modes are re-written using class 2014-02-05 18:28:21 +09:00
Atsushi Togo 24234c4332 Minor update 2014-02-05 18:27:55 +09:00
Atsushi Togo 3baf48ea63 direction key is added to the displacement_dataset 2014-02-04 14:07:40 +09:00
Atsushi Togo 0cf15ee533 Avoid divided by zero 2014-02-04 00:52:03 +09:00
Atsushi Togo a51e365630 Avoid divided by zero 2014-02-04 00:20:43 +09:00
Atsushi Togo 1cfd70882c Small fix 2014-02-03 23:29:21 +09:00
Atsushi Togo 7507969c05 Minor changes 2014-02-03 18:16:59 +09:00
Atsushi Togo 95791c9969 Update phonon, phono3py python interfaces 2014-02-03 00:04:37 +09:00
Atsushi Togo 0ba2107165 VASP version check for handling specially on VASP 5.2.8 2014-02-02 15:47:14 +09:00
Atsushi Togo 678e257356 Minor update 2014-02-02 00:29:00 +09:00
Atsushi Togo 98c9471919 Separate writing supercell POSCARs and disp_fc3.yaml 2014-01-31 18:40:19 +09:00
Atsushi Togo dd7d2940a9 Band selective thermal properties 2014-01-31 16:02:41 +09:00
Atsushi Togo ef4b911669 Band selective thermal properties 2014-01-31 15:47:17 +09:00
Atsushi Togo 1279fec50a Following the change of Phonopy class 2014-01-31 11:34:53 +09:00
Atsushi Togo 3a15d85971 Phonopy python module interface update 2014-01-31 01:03:53 +09:00
Atsushi Togo 15bbdef448 A small fix 2014-01-30 15:57:45 +09:00
Atsushi Togo ccfa881e43 Phono3py has become modular to be handled from __init__.py. 2014-01-30 14:26:15 +09:00
Atsushi Togo 3a5fe14e86 Change Phonopy interfaces for creating dynamical matrix. 2014-01-30 11:50:03 +09:00
Atsushi Togo 5b6157267d Fix isotope interface in phono3py. 2014-01-29 18:55:19 +09:00
Atsushi Togo 3501d31335 Phono3py is going to be modular to be handled from __init__.py. 2014-01-29 18:35:23 +09:00
Atsushi Togo 4dcab61b31 Phono3py is going to be modular to be handled from __init__.py. 2014-01-29 18:19:24 +09:00
Atsushi Togo 4da57f778b Phono3py is going to be modular to be handled from __init__.py. 2014-01-29 16:45:11 +09:00
Atsushi Togo 6754f692f1 Phono3py is going to be modular to be handled from __init__.py. 2014-01-28 23:46:02 +09:00
Atsushi Togo ded5b75b14 Phono3py is going to be modular to be handled from __init__.py. 2014-01-27 23:57:46 +09:00
Atsushi Togo a0effb75ef Phono3py is going to be modular to be handled from __init__.py. 2014-01-27 19:21:31 +09:00
Atsushi Togo 449b8df160 Phonon module is being renovated. set_post_process is obsolete. 2014-01-27 19:20:41 +09:00
Atsushi Togo a06f5e86d3 Version number change. 2014-01-27 15:51:39 +09:00
Atsushi Togo cf2a5d594b Phonon module is being renovated. set_post_process is obsolete. 2014-01-27 15:46:34 +09:00
Atsushi Togo e587143ae0 Careful copy of numpy array; np.array(oldarray).copy() seems not safe for array with .T (transpose). So instead of .copy(), more explicit way is used: np.array(oldarray, dtype='some', order='C') 2014-01-26 00:22:43 +09:00
Atsushi Togo 2e7bb4f2cf Improve Phono3py interface 2014-01-25 00:51:35 +09:00
Atsushi Togo 0b7000d22a Add an interface to get thermal conducitivity object. 2014-01-24 18:06:02 +09:00
Atsushi Togo a40029837c Minor change 2014-01-24 18:05:21 +09:00
Atsushi Togo 2fb1d27217 Minor fix 2014-01-24 16:06:30 +09:00
Atsushi Togo 74cbdeccb4 Fix triplets_integration_weights_py which is not usually used. 2014-01-24 16:05:35 +09:00
Atsushi Togo a7e2cb728b Polishing Phono3py class 2014-01-24 13:06:35 +09:00
Atsushi Togo 1ec7a1322a Polishing Phono3py class 2014-01-23 18:27:17 +09:00
Atsushi Togo a1f4156ae3 Tetrahedron microzone is divided by following the shape of microzone, not by the reciprocal lattice. 2014-01-23 15:19:16 +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 2ac0e9d3ff Source code of imag self energy in c for tetrahedron method is added. 2014-01-21 19:08:20 +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