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Author SHA1 Message Date
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
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 57777bf9aa Update tetrahedron method 2014-01-20 01:00:57 +09:00
Atsushi Togo af07915b60 Tetrahedron method for imag-self energy and adapt it for conductivity 2014-01-19 00:23:10 +09:00
Atsushi Togo 3c824718f9 Tetrahedron method for imag-self energy implementing 2014-01-17 16:17:00 +09:00
Atsushi Togo f4740ab69d Code cleaning 2014-01-16 16:53:55 +09:00
Atsushi Togo 53120541f1 Refactoring 2014-01-16 02:01:38 +09:00
Atsushi Togo 65e9d31c97 Tetrahedron method update 2014-01-15 18:33:28 +09:00
Atsushi Togo cf03265c8a Tetrahedron method for joint dos is under implementation. 2014-01-14 23:46:54 +09:00
Atsushi Togo 804b050e03 Joint DOS update 2014-01-14 18:13:00 +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
Atsushi Togo 614683559b Remove an unnecessary line 2014-01-13 11:17:56 +09:00
Atsushi Togo b26c7dd0c2 Bug fix 2014-01-13 11:17:13 +09:00
Atsushi Togo 3a399cea9c Try to combine tetrahedron method, mesh, dos 2014-01-08 18:56:58 +09:00
Atsushi Togo 08a921f018 Fix minor bug 2014-01-06 14:46:23 +09:00
Atsushi Togo 7656f620dd Modify get_qpoints() 2013-12-23 22:37:32 +09:00
Atsushi Togo 505e29dc05 Forces class is replaced by displacement dataset. Forces class still exists but is not used in main-line phonopy. 2013-12-23 15:06:52 +09:00
Atsushi Togo 7117c75653 Prepare parser of FORCE_SETS for displacement dataset 2013-12-19 10:49:33 +09:00
Atsushi Togo 6f85f90229 Update force-fit for imposing rotational invariance 2013-12-16 15:20:38 +09:00
Atsushi Togo e255132316 Interface for FORCES_SECOND is implemented. 2013-12-16 00:03:45 +09:00
Atsushi Togo 689196c821 Modify display output 2013-12-14 15:51:41 +09:00
Atsushi Togo 1b54d38a9b Modify display output 2013-12-13 12:34:25 +09:00
Atsushi Togo b383964900 Filename extension is going to be prepared. 2013-12-12 18:28:34 +09:00
Atsushi Togo f0fd86ff8d Minor change 2013-12-12 16:44:40 +09:00
Atsushi Togo c557c67844 Cutpair improvement 2013-12-12 15:54:12 +09:00
Atsushi Togo 38ec06e04e Minor update 2013-12-12 14:07:50 +09:00
Atsushi Togo c650f3a1e4 Testing cutpair 2013-12-12 01:05:39 +09:00
Atsushi Togo b8420c84d9 Code lines with Primitive(...) are replaced by get_primitive(...). 2013-12-04 18:20:42 +09:00
Atsushi Togo 56e3499679 Rotational and translational invariances are updated. 2013-12-03 13:38:03 +09:00
Atsushi Togo 2ea4b9f4a2 Rotational and translational invariances are implemented. 2013-12-02 18:10:32 +09:00
Atsushi Togo 570389186a New option of --cutfc3 2013-11-30 22:50:42 +09:00
Atsushi Togo 975740ccba Fix stacking order of displacements 2013-11-28 00:09:02 +09:00
Atsushi Togo dee926a4b1 Rewrite creation of displacement matrix 2013-11-27 18:19:11 +09:00
Atsushi Togo 7a72e69ff5 Add a key 2013-11-21 15:39:21 +08:00
Atsushi Togo 20f426a31b Minor change of print statement 2013-11-21 15:38:48 +08:00
Atsushi Togo 68fe2624bc Fix bug for reading gammas at grid-points 2013-11-21 15:19:55 +08:00
Atsushi Togo 77dd61d751 Removing testing code 2013-11-21 15:08:07 +08:00
Atsushi Togo 11c0732f0e Minor fix for print statement 2013-11-21 15:07:44 +08:00
Atsushi Togo ec648473a2 Improve the speed of atom mapping search 2013-11-21 12:17:53 +08:00
Atsushi Togo 836b6cbbe4 Another cut-off method for fc3 is implemented, which reuses more the redundant fc3 elements. 2013-11-20 23:21:10 +08:00
Atsushi Togo 4b30babda8 Minor modification 2013-11-17 23:04:28 +09:00
Atsushi Togo f9dd8240e2 cutoff_fc3 is implmeented to set fc3 as zero beyond cut-off pair distance 2013-11-14 14:28:38 +09:00
Atsushi Togo 6e46f4ee08 Fc3 permulation symmetry implemented in C 2013-11-14 00:11:54 +09:00
Atsushi Togo d83b080013 Fix a problem for creating FORCES_THIRD 2013-11-13 22:56:28 +09:00
Atsushi Togo c8fe227942 Minor removal of a line 2013-11-12 22:21:46 +09:00
Atsushi Togo 95b64c53bf Update cutoff pair-distance to show some information 2013-11-11 12:46:10 +09:00
Atsushi Togo bb207537cf Cutoff distance implementation in creating supercells and FORCES_THIRD, which is used for reduction of force calculations 2013-11-10 18:38:36 +09:00
Atsushi Togo 7d440d2d97 Implement cutoff distance for second displacements 2013-11-08 18:15:45 +09:00
Atsushi Togo f9f6606c21 Remove specific frequency points calculation code 2013-10-26 00:12:00 +09:00
Atsushi Togo b45dcdbbdb Modify ReciprocalToNormal to accept band indices 2013-10-26 00:11:28 +09:00
Atsushi Togo dccdb008ee Minor update 2013-10-23 18:25:47 +09:00
Atsushi Togo 1cd7579b34 q-points in BZ are used to calculate frequency shift by fc4. 2013-10-22 16:34:16 +09:00
Atsushi Togo 329e90fbe5 Minor change of print statement 2013-10-10 17:09:07 +09:00
Atsushi Togo 5383a2c98c Isotope scattering implementation in C 2013-10-10 16:42:32 +09:00
Atsushi Togo 6004d963d3 Isotope scattering implementation 2013-10-10 00:22:56 +09:00
Atsushi Togo ea12370b63 Isotope scattering implementation 2013-10-09 19:35:27 +09:00
Atsushi Togo c80fab6db1 BZ grid address order is modified. grid_address is not overwritten. 2013-10-09 13:16:00 +09:00
Atsushi Togo c32ff4f727 Triplets finder in spglib update 2013-10-08 15:31:37 +09:00
Atsushi Togo 1b7e3aa0e8 A boundary treatment for no-kappa-stars option in thermal conductivity 2013-09-27 16:15:33 +09:00
Atsushi Togo dab35c41c9 A boundary treatment was removed. 2013-09-27 15:14:37 +09:00
Atsushi Togo 2a60bbc662 BZ sampling for thermal conductivity calculation 2013-09-27 14:13:22 +09:00
Atsushi Togo cb7b62b19e Mesh sampling in reciprocal primitive lattice is transformed to that in BZ 2013-09-26 19:02:03 +09:00
Atsushi Togo bbded2e982 Mesh sampling in reciprocal primitive lattice is transformed to that in BZ 2013-09-26 18:57:35 +09:00
Atsushi Togo ea67f0bb74 Thinking about good sampling method of BZ... 2013-09-24 18:01:38 +09:00
Atsushi Togo 8843a8b708 Relocate q-points in BZ (still contains bug in set_grid_triplets_at_q) 2013-09-23 23:29:19 +09:00
Atsushi Togo 2aacaef782 Relocate q-points in BZ 2013-09-23 22:45:15 +09:00
Atsushi Togo 424129087a Implementing relocation of grid address inside BZ 2013-09-22 16:42:01 +09:00
Atsushi Togo 5b0c694845 Add GridBrillouinZone. Modify get_grid_point_from_address to remove useless addition of mesh number 2013-09-22 14:46:19 +09:00
Atsushi Togo e6235f9937 Remove comments 2013-09-22 11:56:27 +09:00
Atsushi Togo cfdbb906f6 Reciprocal space boundary treatment for group velocity 2013-09-19 15:47:29 +09:00
Atsushi Togo f56557f3c0 Group velocities at star are calculated in different way. 2013-09-19 00:13:48 +09:00
Atsushi Togo 2ceb0a4dfb Remove comment lines 2013-09-18 23:22:00 +09:00
Atsushi Togo 27643b1888 Adopt symmetrization of group velocity 2013-09-17 16:52:27 +09:00
Atsushi Togo 3b34df9b77 Take average of group velocities of degenerate phonon modes 2013-09-15 23:19:57 +09:00
Atsushi Togo f51ab9636e Group velocity averaging function was merged from experiment branch. 2013-09-15 22:35:52 +09:00
Atsushi Togo 85dfb1eee5 Cutoff frequency interface was implemented. 2013-09-13 15:14:36 +09:00
Atsushi Togo e945fcc7e7 Modify force-fit so that disp_fc3.yaml works for getting fc3 2013-09-11 22:48:21 +09:00
Atsushi Togo 674d360f5e Group velocity algorithm test 2013-09-10 17:00:49 +09:00
Atsushi Togo 8f0a9901a5 Writing out triplets when write_gamma is True 2013-09-08 11:19:22 +09:00
Atsushi Togo 5277d16dda Remove boundary treatment part from interaction.c 2013-09-08 09:09:13 +09:00
Atsushi Togo 8296b6b66b Cutoff lifetime is implemented to avoid divergence of lifetime due to too tiny imaginary part of self energy 2013-09-07 15:05:10 +09:00
Atsushi Togo deebc21507 Boundary treatment of triplets when mesh number is even 2013-09-06 14:08:52 +09:00
Atsushi Togo e8cd2095f9 Boundary treatment of triplets when mesh number is even 2013-09-05 18:40:59 +09:00
Atsushi Togo 0ebe23a1ec Boundary treatment of triplets when mesh number is even 2013-09-05 18:30:32 +09:00
Atsushi Togo c8997921c2 Frequency shift from fc3 with smoothing function 2013-09-04 18:35:48 +09:00
Atsushi Togo 530831f64a Frequency shift from fc3 with smoothing function 2013-09-04 18:14:21 +09:00
Atsushi Togo b60f327b46 Frequency shift by fc3 updates 2013-09-03 21:42:47 +09:00
Atsushi Togo b7baeaa946 Commence implementation of frequency shift from fc3 2013-09-03 18:20:35 +09:00
Atsushi Togo d6072c6612 Minor change 2013-09-03 15:45:49 +09:00
Atsushi Togo 3ddebbd954 Improved averaging among degenerate bands 2013-09-03 15:42:51 +09:00
Atsushi Togo 23a7d08b42 n symmetry of fc3 and fc4 2013-09-03 15:41:20 +09:00
Atsushi Togo 00ac856b22 Improve performance of permutation symmetry of fc3 and fc4 2013-09-03 11:50:32 +09:00
Atsushi Togo 796189e0f5 q_direction option is implemented to handle q-direction for NAC at Gamma point 2013-08-31 23:29:50 +09:00
Atsushi Togo 3608972dc3 C implementation of permulation symmetry fc4 2013-08-28 16:22:36 +09:00
Atsushi Togo c8f21568ff C implementation of translational invariance for fc4 and multi-threading for distribute fc4 2013-08-28 13:06:31 +09:00
Atsushi Togo ae35396764 Create phono4c to distinguish fc3 and fc4 in C implementation 2013-08-27 22:25:54 +09:00
Atsushi Togo 8c87ebf1a3 A tiny rewritten 2013-08-27 13:17:06 +09:00
Atsushi Togo 62aa1645d0 forcefit displacement matrix implementation in C 2013-08-26 22:42:44 +09:00