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608 Commits

Author SHA1 Message Date
Marek Nečada d63dd2cae2 Fix projections - work in progress 
Former-commit-id: f2f6d3d762fc7c2d728af0cf31c1229ed8db1b1c
 2019-03-12 07:01:10 +00:00
Marek Nečada 431c8b9933 Fix orbit building 
Former-commit-id: eff33b43a5f7f4994e56cd2ef83be5fe10db6cfb
 2019-03-11 22:46:16 +00:00
Marek Nečada 04a181ae9b Fix quaternion-based rotation. 
Former-commit-id: 3614adf2aa69752a529b20f73c29e7f8994826ae
 2019-03-11 21:32:33 +00:00
Marek Nečada 7126bb9584 Test quaternion rotations. 
Former-commit-id: 0faf558ea640fa9dc100280cfc677e9795a0c413
 2019-03-11 19:29:46 +00:00
Marek Nečada 99db225b02 Debug dump projectors and action matrices. 
Former-commit-id: d2c573b98bc06f019a28d462eac4459771889932
 2019-03-11 14:38:17 +00:00
Marek Nečada 297995690a Handling of zero packed orbit sizes. 
Former-commit-id: 75ff318b4c91477a22f0fcee30fcb8812de1faba
 2019-03-10 16:53:01 +00:00
Marek Nečada f30c5a88d9 Fix T-matrix duplicity remapping 
Former-commit-id: de1be4e08dabce7ccb404f5f8dfd288c6bac1741
 2019-03-10 15:37:39 +00:00
Marek Nečada 20af81440f Fixes in vswf spec. 
Former-commit-id: 87e0dbd73de266801c5bed7e8d3e43aaf4a0ed0e
 2019-03-10 13:52:12 +00:00
Marek Nečada 53109e6d92 Fix realloc pointer shifts 
Former-commit-id: 93631e50597ccde2f179fcd55e9b14c5bf85d3e9
 2019-03-10 12:43:35 +00:00
Marek Nečada 341b28f7a8 scatsystem test in C 
Former-commit-id: 161e215244d7d8c37567fe271063908fc1638471
 2019-03-10 06:28:32 +00:00
Marek Nečada a4a3751cab Generated groups for use in C 
Former-commit-id: a8610c6cb5cd0c0564a2b489a1ce8f4ac9c90710
 2019-03-10 05:29:29 +00:00
Marek Nečada a51236e058 Fix a memcpy size, new crashing realloc macro. 
Former-commit-id: 87a5690ad2297f4062f1f8349838440599f7172e
 2019-03-09 18:47:05 +00:00
Marek Nečada cce4f15eac some tests and calculate the translation matrix separately; still not working 
Maybe the problem is with the x-y flips?


Former-commit-id: 6a1ffe4c9697c7ece90a359211ee4a82b2dbb538
 2019-03-09 12:29:43 +00:00
Marek Nečada e265c01760 Scatsys full mode problem matrix; wrong result. 
Former-commit-id: d09e4210fa543068e0e6a7df80a1bef134e60ca7
 2019-03-09 10:59:26 +00:00
Marek Nečada c2bdb09f7d Translation coefficients with uvswfi 
Former-commit-id: fa02700e9b2dd10a85e1d15c533448f63efb9b93
 2019-03-09 07:39:11 +00:00
Marek Nečada fb706b07ae Convenience function to create the 'usual' bspecs. 
Former-commit-id: ce4e1cbab81ef251ad44cb58d765b6b19a0179aa
 2019-03-09 00:36:22 +00:00
Marek Nečada 4dfb358de6 Matrix symmetry-adapted base packing/unpacking fixed. 
Former-commit-id: 4993a41082c5f14e6b8cc3adb41ceab902c16820
 2019-03-09 00:15:48 +00:00
Marek Nečada 5f3759bdb3 ss matrix projections and unpacking (Broken) 
Former-commit-id: 58ed4c05f8b042feb896d5dd49f5d3a5616e979f
 2019-03-08 13:39:37 +00:00
Marek Nečada fd13756b86 ss vector packing and unpacking fixed and cython-wrapped. 
Former-commit-id: ab1002b4c7b6fa4b7c14520d689cd7cd030b84e0
 2019-03-08 11:10:33 +00:00
Marek Nečada 50581dcf7e Matrix symmetry adapted base packing and unpacking (untested). 
Former-commit-id: 77724b4fc6763e1591318f42a95ef2e7fbfcbcb9
 2019-03-08 08:53:59 +00:00
Marek Nečada 52b69fb00b Scatsystem matrix packing unfinished 
Former-commit-id: 9f9806529550b3e109d284395ce53c61df648d7e
 2019-03-07 13:08:11 +02:00
Marek Nečada 519e60a501 Scatsystem: excitation coefficient vector irrep packing and unpacking. 
Former-commit-id: 5a4b983f43a0e429a8d92eff435d763358a3ad99
 2019-03-07 12:17:06 +02:00
Marek Nečada 0053eeb953 Numbering the orbits of the same type. 
Former-commit-id: 2911e40cbf8fce5f7fe6fe5c26fccdfb1fad5357
 2019-03-07 07:42:49 +00:00
Marek Nečada a4b0022305 scatsystem.h new prototype drafts and misc. 
Former-commit-id: 954f4f82f5fc3932425b696b05dcab88a5566479
 2019-03-07 07:10:43 +00:00
Marek Nečada 0fb36f1e4c Group generation made deterministic. 
Former-commit-id: ee2f92e71427c11348e8fad8c8cee2dfa16fd3d8
 2019-03-07 05:09:44 +00:00
Marek Nečada 1d77d76b80 scatsys orbit base generator 
Former-commit-id: 098c02bbab329ef54c081eda868fc16eda3c8821
 2019-03-07 04:46:19 +00:00
Marek Nečada d07d37c5af Symmetrisation of the interpolated T-matrix 
Former-commit-id: 1a136d1ea8e39aeee418daba0c944410fb7d786f
 2019-03-06 21:58:50 +00:00
Marek Nečada 04923d0b45 T-matrix reading function fix wrong nesting & other fixes. 
Former-commit-id: e0a81510ec618fcc554f5ca9eee0b0a006970414
 2019-03-06 21:29:19 +00:00
Marek Nečada 48758c42d6 cython wrapper for C T-matrix interpolator. 
Former-commit-id: 3c2c27b504d354513c0dd10b767f265fa6bd19c1
 2019-03-06 20:15:27 +00:00
Marek Nečada a339af5c09 Roundoff error cleaning for zeros. 
Former-commit-id: 1efdd13b64022a93ae396bbc92345917de014ed8
 2019-03-06 17:50:11 +00:00
Marek Nečada d2f124ab12 Symmetrisation of tmdata. 
Former-commit-id: 504457d0259578a8eaa8db720c0f1995c5bbc6cc
 2019-03-06 17:32:46 +00:00
Marek Nečada d5652b126e Provisional error messages at tmatrix_io.c 
Former-commit-id: c5a7c4f904f3f6f63b6bc76c7d498f3990838ac1
 2019-03-06 05:53:58 +00:00
Marek Nečada c86376d435 Provisional error messages with abort(). 
Former-commit-id: eba2bd11556cb9f39fb344f9867102f29229455d
 2019-03-06 05:46:41 +00:00
Marek Nečada 12e0188c6d C function to read scuff t-matrices. 
Former-commit-id: 26a01ac3f9aaf5a7dce2b0cb2a722a713af2f63c
 2019-03-05 16:13:06 +00:00
Marek Nečada efba713d2c Per-orbit irrep projectors. 
Former-commit-id: 7d66eb721b7f75a99c29a054f0fd60520eb28722
 2019-03-03 23:35:06 +00:00
Marek Nečada fb29736936 Per-orbit Wigner matrix representation of a group action. 
Former-commit-id: 25eaffa683bae1056a07c8e5667365f461388b5e
 2019-03-03 23:00:20 +00:00
Marek Nečada b55c0bd8fa Extend the role of qpms_ss_orbit_type_t::action. 
Former-commit-id: 8be18f9d502689673aaf4e44806c93fc462e2014
 2019-03-03 22:38:00 +00:00
Marek Nečada a71fa23a75 ScatteringSystem: show particles 
Former-commit-id: 3a8397dd3dc1f459df3edd79a8c79d0ed2c4d90b
 2019-03-03 01:39:10 +00:00
Marek Nečada 97843e2a3a ScatteringSystem constructor and destructor now run without crashing. 
Former-commit-id: ada6d5862be9226a467a7dafe2b9f197d3b67f69
 2019-03-03 01:22:13 +00:00
Marek Nečada f785c7de29 Avoid NULL dereference in free() 
Former-commit-id: d257e5a0bfde5c4f6a6d7380eace24feba518b06
 2019-03-03 00:43:40 +00:00
Marek Nečada 8afa775428 Misc fixes. 
Former-commit-id: 36525fd6445d1bd19ffbd803644f8ddaada07be7
 2019-03-03 00:30:12 +00:00
Marek Nečada 59cf2e0778 Basic Python wrapper of qpms_scatsystem_t 
Former-commit-id: e12b21cd5219f7a995c228de8758ef58498ac987
 2019-03-03 00:05:24 +00:00
Marek Nečada 94b6412a21 Fix group C source generation; hard-coded trivial group. 
Former-commit-id: b4f34619766c728978db7104be02f1663f809506
 2019-03-02 21:51:49 +00:00
Marek Nečada 408d7b661f Merge branch 'master' of necada:~/repo/qpms 
Former-commit-id: 297c1a42fd24abaa44afba2b811bb70c3f7c9199
 2019-03-02 20:19:34 +00:00
Marek Nečada 786a4f9906 FinitePointGroup constructor fixes 
Former-commit-id: f5f28af66e333b7378fbd5580dc07a165b43ced5
 2019-03-02 20:18:38 +00:00
Marek Nečada 8b8bb2b9ba FinitePointGroup constructor fixes 
Former-commit-id: c731459d117d7bcfbdaa70bfc66c17fb75b5d933
 2019-03-02 20:16:14 +00:00
Marek Nečada 65605c4680 Add sympy>=1.2 to dependencies 
(it has the identity attribute for PermutationGroup; used in
PointGroupInfo)


Former-commit-id: deb63942478d6726e56d20f4ddae6d6831638ed6
 2019-03-02 21:59:00 +02:00
Marek Nečada 0142760061 Fix FinitePointGroup constructor 
Former-commit-id: 708bf7b842fed97609f7b365e1889e4c243e0da8
 2019-03-02 21:43:11 +02:00
Marek Nečada fdaeabf90b Cython wrapper over qpms_finite_group_t. 
Former-commit-id: 259520e6cb0681d0bd9fd5863be3bb4b6b7237a9
 2019-03-02 19:34:46 +00:00
Marek Nečada f976a80894 symmetries.py: Forgotten class renames from qpms_c.pyx 
Former-commit-id: c5d64780f618ce0119597da5fb00182727e70732
 2019-03-02 18:22:29 +00:00