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286 Commits

Author SHA1 Message Date
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
Atsushi Togo c52857468b Update of fortran wrapper 2023-01-31 19:11:39 +09:00
Atsushi Togo ae218ff3f9 Write doxygen for C gridsys gridsys_get_BZ_triplets_at_q 2023-01-27 15:34:03 +09:00
Atsushi Togo 724427f255 Write C gridsys test_gridsys_get_BZ_triplets_at_q_wurtzite_force_SNF 2023-01-26 18:48:40 +09:00
Atsushi Togo ece7d519a4 Tests for bz grid address routine in C-gridsys library and python 2023-01-25 23:32:59 +09:00
Atsushi Togo 8816257f91 Include niggli.{c,h} from spglib and add test_niggli.cpp 2023-01-25 15:41:43 +09:00
Atsushi Togo 60c84bd579 Two tests for C gridsys library were added 
test_gridsys_get_ir_grid_map_rutile
test_gridsys_get_ir_grid_map_wurtzite
 2023-01-24 18:21:54 +09:00
Atsushi Togo 12e2238e8f Update doxygen strings in gridsys.h 2023-01-23 23:29:16 +09:00
Atsushi Togo bad5862efa Add test_gridsys_get_thm_relative_grid_address 2023-01-23 23:02:24 +09:00
Atsushi Togo 02563428fa Rename c module of phononmod -> phononcalc 2023-01-21 12:45:13 +09:00
Atsushi Togo 06bd1f0836 Fix segfault 2022-12-23 14:23:47 +09:00
Atsushi Togo c4c54c73a7 Bug fix of ph-isotope scattering 
Bug in handling BZ-grid was fixed. Grid points on BZ surface were all included
whwere as only translationally independent ones should be included in the
summation of Tamura's formula. The impact is considered small. Some usually
unused functions that were not migrated to BZ-grid and GRG system were fixed
to work with those grid system. These functions exist for comparisons with
those in C. The tests were added for those python functions.
 2022-12-23 13:48:44 +09:00