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297 Commits

Author SHA1 Message Date
Atsushi Togo 55c334e6c2 Minor code clean-up 2025-06-14 18:15:03 +09:00
Atsushi Togo 26cac3aef5 Performance optimization of reciprocal_to_normal in C 2025-06-14 18:07:46 +09:00
Atsushi Togo e4f37dba71 Zero clear of temporary array 2025-06-11 12:47:58 +09:00
Atsushi Togo cedd2477d8 Remove unused variables 2025-06-11 09:59:15 +09:00
Atsushi Togo 29cda14982 Replace memset 2025-06-11 09:56:42 +09:00
Atsushi Togo 5f75510927 Introduce memorization in eciprocal_to_normal for performance optimization 2025-06-11 09:44:34 +09:00
Atsushi Togo 71bb34aa4a Fix distance calculation in BZ 2025-06-10 18:32:13 +09:00
Atsushi Togo 2d30f9baf0 Fix comment in reciprocal_to_normal.c 2025-06-09 16:05:46 +09:00
Atsushi Togo cbd410ac4c Run ph-ph interaction calculation with fc3-nonzero-indices 2025-06-06 13:05:44 +09:00
Atsushi Togo 855ce1c3c2 Remove unit conversion factor in C routines 2025-04-29 22:31:05 +09:00
Atsushi Togo 7c0b4a2d0e Migration of the physical units system 2025-04-29 09:36:31 +09:00
Janosh Riebesell ece67a3201 fix typos and add codespell pre-commit hooks to catch future typos 2025-02-04 13:41:45 -05:00
Atsushi Togo c6f5cab9cb Separate collision matrix function for each gp 2025-02-01 15:51:50 +09:00
Atsushi Togo e3421cf466 With private variable in openmp for collision matrix 2025-02-01 15:37:45 +09:00
Atsushi Togo eb11ab2972 No openmp for collision matrix 2025-02-01 15:33:25 +09:00
Atsushi Togo 942b1f5e01 c-long was changed to int64_t. 2025-01-26 21:29:32 +09:00
Atsushi Togo 0b677509b9 Remove unnecessary functions from _phono3py.cpp and phono3py.h 2024-12-23 16:04:55 +09:00
Atsushi Togo 71dcf84108 Define complex for VC 2024-12-23 15:45:51 +09:00
Atsushi Togo 7b8f7a8d84 Define complex for VC 2024-12-23 15:20:16 +09:00
Atsushi Togo 232f22318c Option to run without linking BLAS and LAPACK in C 2024-11-23 20:36:37 +09:00
Atsushi Togo ff925180ea Fix memory leak 2024-09-23 21:24:13 +09:00
Atsushi Togo b15c337458 Use same dynmat.c as phonopy 2024-07-14 17:13:07 +09:00
Atsushi Togo 399b50555d Use same dynmat.c as phonopy 2024-07-14 15:32:03 +09:00
Atsushi Togo 78c1e1d70b Rename phonoc_utils -> funcs 2024-07-14 15:13:11 +09:00
Atsushi Togo d252e4429d Isolate recprocal space grid code 2024-07-14 12:51:13 +09:00
Atsushi Togo c742674ac7 Migrated to _phono3py.cpp and _phononcalc.cpp 2024-07-08 10:54:28 +09:00
Atsushi Togo f502046647 Under migration from _phono3py.c to _phono3py.cpp 2024-07-08 10:14:03 +09:00
Atsushi Togo 4afa5a78ab Under migration from _phono3py.c to _phono3py.cpp 2024-07-07 22:55:21 +09:00
Atsushi Togo 97bccb9ea8 Start migration from _phono3py.c to _phono3py.cpp 2024-07-07 12:43:00 +09:00
Atsushi Togo e6dacb4d18 Minor refactoring 2024-04-21 14:02:28 +09:00
Atsushi Togo 924ebb9e66 Include c-header for memcpy 2024-04-20 16:42:58 +09:00
Atsushi Togo 400fe29520 Minor refactoring 2024-04-18 18:04:18 +09:00
Atsushi Togo 8790ac4f02 Optimize get_fc3_sum -> get_fc3_sum_blas_like 2024-04-18 17:17:35 +09:00
Atsushi Togo 44a404abe4 Replace openmp_(at|per)_bands by (not openmp_per_triplets) in C 2024-04-18 12:55:38 +09:00
Atsushi Togo a46e234729 cblas header for mkl 2024-04-17 16:05:11 +09:00
Atsushi Togo 293ede7719 Examine BLAS for ph-ph interaction calculation 2024-04-17 15:36:26 +09:00
Atsushi Togo 16f3087267 Memorize phase factors in inner loop for better performance in calculation 2024-04-17 09:08:29 +09:00
Atsushi Togo f28c6b1741 Minor refactoring of reciprocal_to_normal.c 2024-04-17 08:47:33 +09:00
Atsushi Togo 1529da23d1 Set fc3-r0-average default 2023-12-25 15:19:55 +09:00
Atsushi Togo c763d117c8 fc3 transform with r0-average and all-shortest atom triplets 2023-12-24 19:09:33 +09:00
Atsushi Togo e4ede39edd Write comments on functions in real_to_reciprocal 2023-12-23 19:07:21 +09:00
Atsushi Togo 1e5233d25c Refactoring of real_to_reciprocal 2023-12-23 10:38:11 +09:00
Atsushi Togo 615f9da766 Create C structure to bring data of triplets of atoms to function in depth 2023-12-22 13:58:03 +09:00
Atsushi Togo b46b15b69b Add minor comment 2023-12-21 18:56:12 +09:00
Atsushi Togo bd1154fe2d Option to average three ways for fc3 transformation 2023-03-29 21:15:37 +09:00
Atsushi Togo ca44e00d36 Test the choice of fc3 transformation convention 2023-03-24 13:17:44 +09:00
Atsushi Togo b234284fcd Redundant transformation of fc3 from real to reciprocal 2023-03-23 21:57:27 +09:00
Atsushi Togo a7c408ce75 Improve tests of get_bz_triplets_at_q 2023-02-08 12:02:49 +09:00
Atsushi Togo 8a6c9ccb42 Minor fix of ph3py_rotate_bz_grid_index 2023-02-03 13:15:14 +09:00
Atsushi Togo 8bcd533ef6 Add fortran interface and tests to gridsys_rotate_bz_grid_index 2023-02-02 22:33:52 +09:00