932f30e9f9
long double literals instead of doubles
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Former-commit-id: 27eb992cbe68aef637a7f71bf2dd0f3431fb1439
2020-05-19 15:52:47 +03:00
3ebc1af946
Finer error handling.
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Former-commit-id: f30b79d2cc321fc06030374176f5013ff179ffc8
2020-03-23 12:07:43 +02:00
15328a3dc9
Minor additions to docs.
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Former-commit-id: f913e5f00c630c15a2ab7a92aba26ba27232eb36
2020-03-13 09:30:38 +02:00
54315c61c8
Irrep-decomposed scatsys beyn; fix missing FinitePointGroup reference
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Former-commit-id: fa1032eb8fcb8ce1018b69fff5af6375b34115be
2020-02-04 20:19:42 +02:00
541af5a984
WIP Rewriting scatsystem.
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Former-commit-id: 17f0f48ab54b84c4701b17846f941dd0142eb668
2020-01-09 16:57:30 +02:00
e1a6389232
Some new convenience functions and types.
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Former-commit-id: 7701cd8ee779e06ba18d6e19bfe650bd9465487f
2020-01-08 14:39:29 +02:00
d31d8737b8
WIP scatsystem update for "abstract" T-matrices.
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Former-commit-id: 7f723a0f459f263e12282edfb1e8deb440650880
2020-01-07 16:57:59 +02:00
5e2dcf2100
VSWFNorm IntFlag / IntEnum fallback
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Former-commit-id: f1cc46f208bdceac972409836a238a56966277a4
2019-08-15 15:19:54 +03:00
8158cef41c
Move material properties-related stuff to materials.[ch]
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Former-commit-id: 0039b167488c5aca55ea1912e43ec3ab8b289c1e
2019-08-08 15:33:06 +03:00
6a34c71017
Point group element generator and subgroup testing
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Former-commit-id: 8d3e89facdac8e0744ada736d5b7453f23dc9ddc
2019-07-24 14:20:50 +03:00
e048a78055
rename wigner.h to quaternions.h
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Former-commit-id: 190a4795704233f6743e3cf1b873e4cd8dae3936
2019-07-23 23:06:44 +03:00
859a3a11a8
Draft abstract t-matrix type
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Former-commit-id: dd4e9f9ed7f50b5f6db3416d478c8b37a9d4e5b4
2019-07-23 17:21:56 +03:00
5aa855af19
Definition of a structure specifying any 3D point groups.
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Former-commit-id: b329c8136605e0b8c20bd1c2e562a52829e4c4c8
2019-07-16 16:05:17 +03:00
a315923750
Fix doxygen from previous commit
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Former-commit-id: 4a4f9ba3b931d996bd0b7b4bae7b685b83b92a37
2019-07-16 08:23:39 +03:00
261ff9456f
3D point group classification enum type.
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Former-commit-id: 70d88ebed3826a674780be401ee012d3701e960e
2019-07-16 08:14:59 +03:00
0610f98854
Move some legacy code from qpms_types.h to normalisation.h; to be pruned later.
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Former-commit-id: 0078e465757bc40f574837f196a7ab0c08529db8
2019-07-14 09:48:29 +03:00
76bc4827ca
Translation operators with the new qpms_normalisation_t
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Results seem consistent with the old test_vswf_translations.c
(they output is the same up to tiny rounding errors).
Not yet implemented for inverse complex or real spherical harmonics
based VSWFs.
Former-commit-id: 8052336a175cf191d8b90df90958885b97712319
2019-07-12 15:07:15 +03:00
bd40daccb7
Rewrite vswf.c to use the new qpms_normalisation_t
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Former-commit-id: a623d0cf1c65b6134756e76e1739f189f3d6d53f
2019-07-11 16:57:15 +03:00
d3ef942dee
Complete redefinition of qpms_normalisation_t
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Former-commit-id: 4e14e1430d9dda96e5c023941ea3fadebd895676
2019-07-11 13:18:43 +03:00
22a76ec7ec
PGen "fetch" methods: generate multiple points at once
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Former-commit-id: f53d71ef88f53ed4db0d127b7edad1ebcb0e766d
2019-06-27 10:13:39 +03:00
b8b4497b12
vector.h new features (complex-kr) and syntax fixes
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Former-commit-id: adc38be811b059f9eca4a119131da7250b709eec
2019-06-24 14:59:37 +03:00
692f4ffe1f
Don't be quiet when loading a NAN-containing t-matrix
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Former-commit-id: 71d3c1573b073e3edbd7693ca5848633be279998
2019-06-19 12:47:31 +03:00
2af9b83e35
Move T-matrix -related C code to scatsystem.[ch]
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Former-commit-id: e9a162c14fe5d91281d79d9af08014787cd7ed13
2019-03-18 15:04:21 +02:00
c51e7b5851
qpms_types.h doxygen update
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Former-commit-id: 79bd4323d54f9f6d751b63d926943a66548e6cbd
2019-02-27 13:31:20 +02:00
4e4da9d6ad
Move some typedefs from groups.h to qpms_types.h
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Former-commit-id: 2618edc301db95bbc383a170a9ad2047ab0275fd
2019-02-27 12:29:19 +02:00
a1d14ca1b8
Typedefs for particle and T-matrix indices.
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Former-commit-id: 797052ad7a82a9f7a7186bcaab0bfea7bb962933
2019-02-27 11:56:12 +02:00
9785327445
Cython wrap qpms_vswf_set_spec_t
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Former-commit-id: b0c253beff2af0eb61495152addd7942c6d092e4
2019-02-25 22:45:09 +02:00
e2722bc866
Move typedef qpms_vswf_set_spec_t to qpms_types.h
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Former-commit-id: c81924f51823c999d91acf005e27105e16f96177
2019-02-25 18:56:37 +02:00
0b8f90db6f
Move typedefs from wigner.h to qpms_types.h; new
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qpms_vswf_irot_elem_from_irot3 fun.
Former-commit-id: 0db6bbaade3993108c7227bfae67f5c22ab9df3e
2019-02-25 18:11:22 +02:00
c0df788628
Doxygen fixes.
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Former-commit-id: 13bb4c452a3bf44c97b6dee53a61921f3029f3f1
2019-02-19 21:41:10 +00:00
2238409046
Prototypes for functions using the new qpms_vswf_set_spec_t (NI).
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Former-commit-id: 26a1d102b4be0b0fa96a04d17a85b6b84c15b705
2019-02-19 21:35:46 +00:00
9652a06490
Conversion functions for the new qpms_uvswfi_t type; doxygen.
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Former-commit-id: 2f7f2f537ccd4eaeba2eb7765c42d0ca3549586e
2019-02-19 19:24:49 +00:00
f6a416efcb
Doxygen for qpms_types.h; Doxyfile.
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Former-commit-id: 8af3a719041eb3e1c846e40a66f65bb8dc3691ef
2019-02-19 17:49:18 +00:00
490e6491d0
Generic ("any coordinate system") union point type
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Former-commit-id: 3ee7def1bed539161ceaf42ecf392871a4cfcdea
2018-12-10 17:10:47 +02:00
1cbaf2d993
Deanonymise struct types
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Former-commit-id: 1df0bbb2bb903cf28e5e5f4a890bda4f9e351182
2018-09-19 09:17:04 +03:00
83253bfc0c
Dudom
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Former-commit-id: ce1f24b4b792b797985113d2c76f2191847c91ac
2018-09-02 06:19:50 +03:00
9e2ad963f4
Xu's antinormalisation (broken, though)
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Former-commit-id: 36ce5c8fdb1e63fe790cb40097f22b38fb2dff00
2018-05-09 08:51:41 +00:00
8f6181ced8
[IN PRO6RESS] Xu's antinormalisation
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Former-commit-id: 577e58118d7da93b927035b4e6e91c6c4cdab485
2018-05-08 15:39:12 +03:00
45edb30a62
Split Xu and None.
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Former-commit-id: 3a7198907df8d1cbcb41ad7f0923bc8757183d83
2018-05-07 03:46:55 +00:00
5e45afad38
indent
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Former-commit-id: a56647c77be3363a71248e7ade21dd52b1d515a8
2018-05-06 19:13:10 +00:00
de45a9e38c
reorganisation of the code
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Former-commit-id: 2efe6a07fa27aa2a159dfa83959e9580b3f53809
2018-02-07 15:39:41 +02:00
f458e94995
Plane wave decomposition compiles but yields wrong results.
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Former-commit-id: 0cfe82f1efe0e68d41a2f4bf315dfac4618cf435
2018-02-02 14:23:15 +00:00
7988b4e942
Dudom
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Former-commit-id: 14be6634a87694d70a8b29a5ddf5ec4399b9c691
2018-02-01 17:04:51 +02:00
00f9f5234a
Jdu do práce
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Former-commit-id: 3be0f5adda5334dae7397d21b6d48835a190632d
2018-02-01 04:40:45 +00:00
2a7015b80b
Rozbil jsem to, jdu domů.
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Former-commit-id: 77490824d9a8f975ec4ebe98d8cfa104093884e4
2018-01-30 01:09:48 +02:00
155859d8a7
Fix edge legendre signs again
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Former-commit-id: 932787e15c101c131bded3ada1034a379da6123c
2018-01-29 17:34:41 +02:00
92e9622b64
Pi, tau auxillary functions. still bugs in the poles.
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Former-commit-id: 99d550f5ffa03d001f89e41a07e70652105bdc36
2018-01-28 09:18:06 +00:00
3312bc61e2
Práce na vswf ; jdu domů
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Former-commit-id: 112c65dcb0de85908b43cd488c63ac14072dc97e
2018-01-26 15:07:29 +02:00
0df626a194
Rozdělané Legendrovy polynomy por záporná m (jdu spát)
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Former-commit-id: c0a0eba0bdc993de7199e57cc9f8a7c9964667a7
2017-12-18 01:04:12 +00:00
b1f96695ae
Types for vswfs
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Former-commit-id: d868e91fa47206edc345780c009c464d11539ddb
2017-12-17 17:07:19 +00:00
Marek Nečada