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Author SHA1 Message Date
Atsushi Togo 5d8d002493 JDOS with phonon occupation numbers 2014-08-19 16:36:15 +09:00
Atsushi Togo 9b31b58f1c JDOS with phonon occupation numbers 2014-08-19 16:22:47 +09:00
Atsushi Togo a2e219f36d Minor modifications 2014-08-18 17:27:45 +09:00
Atsushi Togo 7dc581a990 Minor change 2014-08-17 17:22:23 +09:00
Atsushi Togo e3f460bdf9 Constant ph-ph interaction strength 2014-08-15 18:52:50 +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 d09408c4f7 Option to extract scattering event class of imaginary part of self energy in spectrum plot 2014-07-31 17:50:06 +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 881e5631d4 Minor change of output 2014-07-12 13:24:24 +09:00
Atsushi Togo 5a0e840511 Minor change of output 2014-07-12 13:16:22 +09:00
Atsushi Togo 379e7c0a7a Fix joint dos implementation in C and improve memory usage 2014-07-08 17:44:57 +09:00
Atsushi Togo d6d538ce12 Number of frequency sampling points can be specified for spectrum calculation. 2014-07-08 00:36:08 +09:00
Atsushi Togo 9a6237757e Creating interface to translate grid address to grid point index 2014-07-07 01:08:45 +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 c207b03a39 Fix joint dos bug 2014-06-27 12:59:00 +09:00
Atsushi Togo b4f5f4f3fe Reverse to the original code 2014-06-18 19:26:37 +09:00
Atsushi Togo 0850779bf5 Experimental change 2014-06-18 19:15:13 +09:00
Atsushi Togo db6d0b0c27 A little code cleanup 2014-06-17 18:32:56 +09:00
Atsushi Togo 9ce31451ca Minor changes of command options and fixes of ofrce fits 2014-06-16 17:39:15 +09:00
Atsushi Togo a396f294fe Minor changes of command options 2014-06-16 11:57:48 +09:00
Atsushi Togo 270d161457 Minor renames of options and configure setting handlings 2014-06-16 00:21:57 +09:00
Atsushi Togo c6876e3235 New option of tsym_type for testing 2014-06-16 00:01:52 +09:00
Atsushi Togo 5bc7e41032 Another way to enforce translatinal invariance 2014-06-14 21:58:00 +09:00
Atsushi Togo d3748e52c9 Minor change 2014-06-11 17:26:14 +09:00
Atsushi Togo d8d7808169 Minor changes of output 2014-06-10 18:27:51 +09:00
Atsushi Togo 3b0525bdb1 Replace lifetime cutoff by maximum free path 2014-06-10 18:23:30 +09:00
Atsushi Togo 872b180d27 force-fit maintainance 2014-06-07 21:24:47 +09:00
Atsushi Togo 4f85a71bd2 Update relative atomic masses 2014-05-26 22:40:24 +09:00
Atsushi Togo 19f319bd17 Minor change 2014-05-25 19:46:29 +09:00
Atsushi Togo 0a538a93a5 Mass variance parameters from database 2014-05-24 17:39:47 +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 742d7d8bf7 Minor modifications 2014-05-16 17:54:54 +09:00
Atsushi Togo 612f10faee Minor fix 2014-05-16 12:19:43 +09:00
Atsushi Togo e832161fe7 Minor change 2014-05-16 11:32:00 +09:00
Atsushi Togo 1ebd760cf3 Minor change 2014-05-16 11:27:00 +09:00
Atsushi Togo 307728be9e Cutoff lifetime implementation in LBTE 2014-05-16 11:01:54 +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 b8c6cdeecf No-kappa-star option for LBTE with simple omega matrix with symmetrization 2014-05-15 13:07:31 +09:00
Atsushi Togo 6de8680c56 No-kappa-star option for LBTE with simple omega matrix 2014-05-15 12:30:34 +09:00
Atsushi Togo 3321b40a42 No-kappa-star option for LBTE with simple omega matrix 2014-05-15 12:29:18 +09:00
Atsushi Togo 7734d709f5 Minor change 2014-05-15 08:06:07 +09:00
Atsushi Togo a98d05df87 No-kappa-star option for LBTE 2014-05-14 16:47:22 +09:00
Atsushi Togo 20a648133d No-kappa-star option for LBTE 2014-05-14 15:55:21 +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 20539d2c0f lapack wrapper is moved to anharmonic directory. eigenvalue solver wrapper is implemented. 2014-05-13 11:25:44 +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 0a5ce8df95 SVD test of libflame 2014-05-12 15:17:59 +09:00
Atsushi Togo d297995862 pinv version 2014-05-12 09:09:33 +09:00
Atsushi Togo b426d2237b Libflame Hevd version 2014-05-10 22:10:23 +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 a833b510ac Considering BZ boundary for triplets 2014-05-09 18:05:15 +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 d29c360db4 Save memory space 2014-05-06 00:48:32 +09:00
Atsushi Togo 45dc6e49d0 Save memory space 2014-05-06 00:35:22 +09:00
Atsushi Togo 5dfafba0eb Save memory space 2014-05-06 00:10:29 +09:00
Atsushi Togo ad5a04b4f4 Save memory space 2014-05-05 22:14:32 +09:00
Atsushi Togo 55476cfaf2 Written file-IO for LBTE collision 2014-05-04 12:36:13 +09:00
Atsushi Togo cc6d54f0d8 Improve displaying logs 2014-05-02 17:22:35 +09:00
Atsushi Togo 4ee38080ee Improve displaying logs 2014-05-02 17:19:31 +09:00
Atsushi Togo 4a716bee07 Improve displaying logs 2014-05-02 17:10:12 +09:00
Atsushi Togo 3ea78e1963 Written file-IO for LBTE collision 2014-05-02 17:00:21 +09:00
Atsushi Togo 9bd06fa96c Written file-IO for LBTE collision 2014-05-02 16:54:21 +09:00
Atsushi Togo 0548df834d Written file-IO for LBTE collision 2014-05-02 16:51:04 +09:00
Atsushi Togo eeb7bf9f28 Written file-interface for LBTE 2014-05-02 14:50:17 +09:00
Atsushi Togo 8a7d037275 Writing interface for kappa 2014-05-01 21:56:38 +09:00
Atsushi Togo 4ecd6f7937 Fix isotope grid-point specification 2014-05-01 21:55:52 +09:00
Atsushi Togo fe481eda28 Simplifications of conductivity code 2014-05-01 21:31:00 +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 8651f3e95a Sum of collisions is moved to conductivity code. 2014-04-30 11:02:43 +09:00
Atsushi Togo 182b48a709 C implementation of collision matrix 2014-04-29 16:00:44 +09:00
Atsushi Togo 0677e62113 Under the implementation of collision matrix and LBTE conductivity 2014-04-28 16:22:55 +09:00
Atsushi Togo 9bd04d76f0 Under the implementation of collision matrix and LBTE conductivity 2014-04-25 20:25:27 +09:00
Atsushi Togo 9ee78a3027 Under the implementation of collision matrix and LBTE conductivity 2014-04-25 16:52:14 +09:00
Atsushi Togo 25bfb6439f Under the implementation of collision matrix and LBTE conductivity 2014-04-25 12:49:30 +09:00
Atsushi Togo 3a33c32ec5 Under the implementation of collision matrix and LBTE conductivity 2014-04-25 10:21:08 +09:00
Atsushi Togo e8b3f47973 Under the implementation of collision matrix and LBTE conductivity 2014-04-24 07:52:07 +09:00
Atsushi Togo 99f0ba73e0 Under the implementation of collision matrix and LBTE conductivity 2014-04-24 07:13:33 +09:00
Atsushi Togo 572b2453f9 Under the implementation of collision matrix and LBTE conductivity 2014-04-23 20:53:42 +09:00
Atsushi Togo 38d8433906 Under the implementation of collision matrix and LBTE conductivity 2014-04-23 20:49:16 +09:00
Atsushi Togo de4b359602 Under the implementation of collision matrix and LBTE conductivity 2014-04-23 09:42:59 +09:00
Atsushi Togo f503928cac Under the implementation of collision matrix and LBTE conductivity 2014-04-22 12:40:27 +09:00
Atsushi Togo 8907d239e1 Under the implementation of collision matrix and LBTE conductivity 2014-04-20 08:10:07 +09:00
Atsushi Togo 52f8a9ed0f Under the implementation of collision matrix and LBTE conductivity 2014-04-17 18:04:04 +09:00
Atsushi Togo 8f657ba69e Under the implementation of collision matrix and LBTE conductivity 2014-04-17 16:45:55 +09:00
Atsushi Togo 8b79d8d5ae Under the implementation of collision matrix and LBTE conductivity 2014-04-16 13:58:56 +09:00
Atsushi Togo 9f49110a62 Under the implementation of collision matrix and LBTE conductivity and version number change to 0.8.9 2014-04-16 13:36:21 +09:00
Atsushi Togo edab2ad946 Under the implementation of collision matrix and LBTE conductivity 2014-04-15 17:22:08 +09:00
Atsushi Togo 7768db3d58 Under the implementation of collision matrix and LBTE conductivity 2014-04-11 17:01:18 +09:00
Atsushi Togo dcb130ef20 degenerate_sets method is moved into the new module degeneracy.py 2014-04-11 14:35:51 +09:00
Atsushi Togo f81c2b114e Under the implementation of collision matrix and LBTE conductivity 2014-04-10 16:35:05 +09:00
Atsushi Togo e14158e1bd Change output format of ir-triplets 2014-04-09 22:18:29 +09:00
Atsushi Togo 4a183db2a2 Change output format of ir-triplets 2014-04-09 17:23:52 +09:00
Atsushi Togo ac21f1c4ff Remove unused keyword in get_triplets_at_q 2014-04-08 22:54:43 +09:00
Atsushi Togo d50fda8f97 Start implementation of collision matrix as a derived class of imag_self_energy. 2014-04-08 09:53:06 +09:00
Atsushi Togo 282cc2c016 Start implementation of collision matrix as a derived class of imag_self_energy. 2014-04-06 17:49:21 +09:00
Atsushi Togo 04a8407e4e Implementation of integration weights from smearing method 2014-04-06 17:44:15 +09:00
Atsushi Togo 49419be9ad Separate common part in conductivity calculation 2014-04-06 13:51:45 +09:00
Atsushi Togo aeb005e191 Minor change to handle filename extension 2014-04-04 17:09:00 +09:00
Atsushi Togo f0ef409fb4 Added to implement direct solution of linearized BTE 2014-03-31 22:45:18 +09:00
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 812abe7c6f Exclude triplets tetrahedron from the class 2014-03-11 06:26:17 +01:00
Atsushi Togo e4a2657f62 On phonon supercell creation with displacements, the displacement directions are set along axes. 2014-02-27 15:28:00 +09:00
Atsushi Togo 5238a24cad Minor change to accept both of file pointer and filename 2014-02-26 17:51:43 +09:00
Atsushi Togo f4fc2c78ed Phonon supercell handling improved 2014-02-23 22:22:43 +09:00
Atsushi Togo 665578e1ca Handle -d --dim2 2014-02-23 00:37:48 +09:00
Atsushi Togo c82d815e4b Insert VASP version check for reading vasprun.xml 2014-02-22 23:13:04 +09:00
Atsushi Togo 8df231f4c1 Minor change 2014-02-17 22:55:08 +09:00
Atsushi Togo eb8296d707 Modify the way to show drift 2014-02-17 22:53:22 +09:00
Atsushi Togo 877a24751d Delete parse_disp_yaml_to_disp_dataset 2014-02-16 17:55:38 +09:00
Atsushi Togo d295be631e Minor cleaning 2014-02-16 04:48:21 +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 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 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 ccfa881e43 Phono3py has become modular to be handled from __init__.py. 2014-01-30 14:26:15 +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 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 e9ed3fea65 Update for tetrahedron method implementing in C 2014-01-21 18:20:40 +09:00