Atsushi Togo
|
443209e53c
|
Bug fix of J32
|
2021-04-08 07:57:40 +09:00 |
Atsushi Togo
|
69117f0a3f
|
Implemented shortest vectors in dense storage
|
2021-02-23 21:52:59 +09:00 |
Atsushi Togo
|
ad2172d45f
|
Numerical type change of regular grid from intc to int_
|
2021-02-20 19:08:56 +09:00 |
Atsushi Togo
|
dcae54ad83
|
Minor fix of c-api
|
2021-01-27 11:49:31 +09:00 |
Atsushi Togo
|
dfba884805
|
Replace random displacement test
|
2021-01-26 18:49:13 +09:00 |
Atsushi Togo
|
acb515aca9
|
Wrote phpy_funcname wrappers for some functions
|
2021-01-25 16:45:38 +09:00 |
Atsushi Togo
|
c0b7b5d42d
|
Wrote phpy_funcname wrappers for some functions
|
2021-01-25 15:08:06 +09:00 |
Atsushi Togo
|
9aef1258e2
|
Wrote phpy_funcname wrappers for some functions
|
2021-01-25 12:29:03 +09:00 |
Atsushi Togo
|
4cdb6b9f6c
|
Wrote phpy_funcname wrappers for some functions
|
2021-01-25 12:04:31 +09:00 |
Atsushi Togo
|
05af1f6dc7
|
Put c files in a flat directory.
|
2021-01-25 08:51:24 +09:00 |
Atsushi Togo
|
79d0b19d7b
|
Reorder c-header file locations
|
2021-01-23 19:32:53 +09:00 |
Atsushi Togo
|
7d8a3c863b
|
Integrated spglib was removed. Instead import spglib.
|
2020-07-20 22:44:25 +09:00 |
Atsushi Togo
|
d2e6ad6a5e
|
Implemented H in Gonze-Lee paper
|
2020-06-25 18:28:43 +09:00 |
Atsushi Togo
|
bb700a3e1f
|
Updated spglib to v1.14.1
|
2020-03-24 07:39:04 +09:00 |
Atsushi Togo
|
61f29b8a51
|
Iteration loop is made to loosen crystal structure geometry tolerance until match for finding atomic permutation by symmetry
|
2019-10-12 13:21:43 +09:00 |
Atsushi Togo
|
918b07e194
|
Some refactoring and minor fixes
|
2019-10-12 08:34:36 +09:00 |
Atsushi Togo
|
c8608b9d40
|
Fix the issue #101 increasing the search space of lattice points
|
2019-10-11 15:27:42 +09:00 |
Atsushi Togo
|
3f96d151f3
|
Update spglib to v1.13.0
|
2019-07-21 16:55:38 +09:00 |
Atsushi Togo
|
bbe8036c0a
|
Fix tetrahedron_mesh broken after changing to dense mesh, which was not used in phonopy but in phono3py-kaccum
|
2019-02-11 22:32:18 +09:00 |
Atsushi Togo
|
a2947a8684
|
Minor fix to use kgd_get_dense_grid_point_double_mesh in spglib
|
2019-02-04 16:48:53 +09:00 |
Atsushi Togo
|
3f4e578f33
|
Changed to 64bit grid point addressing by size_t
|
2019-02-04 11:54:28 +09:00 |
Atsushi Togo
|
11851b9662
|
Spglib to v1.12.1
|
2019-01-30 14:46:18 +09:00 |
Atsushi Togo
|
c72fff3d90
|
Update spglib to v1.12.0
|
2019-01-29 15:57:56 +09:00 |
Atsushi Togo
|
d73bd89dcf
|
Update spglib to 7ddc46
|
2019-01-28 18:16:21 +09:00 |
Atsushi Togo
|
5ca92356e3
|
Update spglib to v1.11.2
|
2018-12-08 11:36:36 +09:00 |
Atsushi Togo
|
9a5340e201
|
Update spglib to v1.11.1
|
2018-11-14 13:40:05 +09:00 |
Atsushi Togo
|
a2d6d9513c
|
Update spglib to v1.11.1
|
2018-11-13 17:29:58 +09:00 |
Atsushi Togo
|
6340bed309
|
Write to make thermal property calculation easily calculated grid point by grid point. This may be used in the future to adopt MeshIter
|
2018-07-26 11:17:49 +09:00 |
Atsushi Togo
|
8abbb7fa73
|
Update spglib 1.10.3
|
2018-07-14 13:59:05 +09:00 |
Atsushi Togo
|
6e989ceaeb
|
Lines for some test
|
2018-07-05 17:06:29 +09:00 |
Atsushi Togo
|
92553b6f88
|
Fixed get_smallest_vector in C
|
2018-07-05 00:00:02 +09:00 |
Atsushi Togo
|
d0d212ff8d
|
Fixing get_smallest_vector in C
|
2018-07-04 23:30:20 +09:00 |
Atsushi Togo
|
69548486db
|
C-API for get_smallest_vectors
|
2018-06-21 20:15:13 +02:00 |
Atsushi Togo
|
67b2f80861
|
Partially C-API for get_smallest_vectors
|
2018-06-21 16:05:27 +02:00 |
Atsushi Togo
|
165dc79498
|
Refactoring around symmetrization of force constants
|
2018-04-28 15:33:49 +09:00 |
Atsushi Togo
|
b840ac786b
|
Memory efficent implementation of force constant computation
|
2018-04-26 14:54:51 +09:00 |
Atsushi Togo
|
8fdbaa0015
|
nsym_list and s2pp are computed in python rather than in C
|
2018-04-24 12:30:53 +09:00 |
Atsushi Togo
|
f18d5ce240
|
compute_all_sg_permutations and related methods are moved to cells.py. show_drift for compact_fc is rewritten not distributing fc not to use memory space
|
2018-04-23 23:03:49 +09:00 |
Atsushi Togo
|
8671dce52f
|
Merge perm-sym and transpose of compact-fc
|
2018-04-20 09:34:59 +09:00 |
Atsushi Togo
|
6aa6db751c
|
Remove fc_tmp from perm-sym-compact
|
2018-04-20 09:11:21 +09:00 |
Atsushi Togo
|
b42a8deb4d
|
Write explanation of the way to transpose in compressed fc.
|
2018-04-19 00:08:56 +09:00 |
Atsushi Togo
|
27a113fa4e
|
Symmetrize compact fc
|
2018-03-10 17:54:03 +09:00 |
Atsushi Togo
|
bf405e766e
|
Symmetrize compact fc
|
2018-03-10 14:31:17 +09:00 |
Atsushi Togo
|
6bb3cd46e7
|
Make an option to choose either full fc or compact fc
|
2018-03-02 15:41:35 +09:00 |
Atsushi Togo
|
e81b0a2dbf
|
Update dynamical matrix
|
2018-02-12 23:25:30 +09:00 |
Atsushi Togo
|
8b882c1d04
|
Minor refactoring
|
2018-02-12 19:36:00 +09:00 |
Atsushi Togo
|
b8360b48a6
|
Fix Gonze NAC and coded by more straightforward expression to eqs. in paper
|
2018-02-12 18:48:33 +09:00 |
Atsushi Togo
|
e7c83d7304
|
Minor refactoring
|
2018-02-12 17:33:08 +09:00 |
Atsushi Togo
|
0d95ef9d1f
|
Minor update of variable names
|
2018-02-10 21:12:32 +09:00 |
Atsushi Togo
|
072a4daa40
|
Minor fix of dynmat.{c,h}
|
2018-02-10 17:47:51 +09:00 |