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739 Commits

Author SHA1 Message Date
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
Marek Nečada 776f07eb06 Remove an accidentally pasted line. 
Former-commit-id: 001a4b236d7f406e8a0f8c889e285d5d767e5417
 2019-03-02 15:54:48 +00:00
Marek Nečada e8c2250e60 Writing down some plans on abstract t-matrices / particles. 
Former-commit-id: 83722142c0b53f995c61f53a3c58320491b27843
 2019-03-02 05:29:50 +00:00
Marek Nečada ebba5a0ed6 Implement basic qpms_particle_t cython wrapper. 
Former-commit-id: f91110e6195a2bd2bed27c615673003d95cc764e
 2019-03-01 17:39:42 +02:00
Marek Nečada a5924cf548 Transparent indexing for TCMatrix 
Former-commit-id: 8fa13d88fa4fba4a8114fb3ffe7be1189d5d4453
 2019-03-01 17:01:47 +02:00
Marek Nečada b148f4a527 Rename (at least for now) cdef class TMatrix to CTMatrix to avoid 
conflicts.


Former-commit-id: 6c7b7f6023838543a265b7189a1a805d73d7bf36
 2019-03-01 16:40:35 +02:00
Marek Nečada 290a6be670 Making some important enums available in python as python enums. 
Former-commit-id: 1257739451040f557e896a06747af8e383b797ff
 2019-03-01 14:55:59 +02:00
Marek Nečada 833e82ab5b Fixes to cython wrappers 
Former-commit-id: 4598958f0c4bdc3262f71ce3e85467f5b07eee96
 2019-03-01 14:44:00 +02:00
Marek Nečada 862cacf4b2 Declarations "of intention" in scatsystem.h 
Former-commit-id: 9972988f811e6f1d17d1f9cda2d799a89d631ddd
 2019-03-01 12:36:11 +02:00
Marek Nečada db7d4314ae ss constructor: otspace realloc 
Former-commit-id: 0c534b05f4bb85ec7226251e3e350d69744ec359
 2019-03-01 05:35:26 +00:00
Marek Nečada a8488cf18a Working on the wrappers. 
Former-commit-id: b957673da9dfcff41c76212de92ee788d7ab844a
 2019-02-28 15:51:06 +02:00
Marek Nečada 97ec91da03 Class dummies for wrapping the scatsys code 
Former-commit-id: d88e0f576823a606f709e1f91ba39dfbe98ff5ba
 2019-02-28 13:38:00 +02:00
Marek Nečada 491b795845 Class names to CapWords. 
Former-commit-id: f61fd0ddf80f5ab38b13935142a7365244497182
 2019-02-28 12:21:29 +02:00
Marek Nečada ff79fb950a qpms_scatsystem_t constructor done, untested. 
Former-commit-id: c4ac2f33b354d435b985d43762716e7149dc57e8
 2019-02-28 12:09:13 +02:00
Marek Nečada ed47640baf ss: Allocate memory for the orbit information. Orbit building not done yet. 
Former-commit-id: b8b0435bc90f456077e82e5f954644455a3dcc42
 2019-02-28 07:31:27 +00:00
Marek Nečada 3cf5ff44eb Scatsystem orbit metadata design. 
Former-commit-id: 3e8ecbf9b444de945f6dfdfb0f92aaaecbd554a9
 2019-02-27 17:33:46 +02:00
Marek Nečada c63ba502ac Scat system destructor and more metadata. 
Former-commit-id: 68e2075e0ddaf8110c44d1f8d5761c33afc0e814
 2019-02-27 14:01:46 +02:00
Marek Nečada c51e7b5851 qpms_types.h doxygen update 
Former-commit-id: 79bd4323d54f9f6d751b63d926943a66548e6cbd
 2019-02-27 13:31:20 +02:00
Marek Nečada cbb6ee7846 Doxyfile and README updates. 
Former-commit-id: f7b9eb87be6ba1ac4ab8dcb7590cdac39516b3f1
 2019-02-27 13:00:46 +02:00
Marek Nečada 4e4da9d6ad Move some typedefs from groups.h to qpms_types.h 
Former-commit-id: 2618edc301db95bbc383a170a9ad2047ab0275fd
 2019-02-27 12:29:19 +02:00