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776 Commits

Author SHA1 Message Date
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
Marek Nečada a1d14ca1b8 Typedefs for particle and T-matrix indices. 
Former-commit-id: 797052ad7a82a9f7a7186bcaab0bfea7bb962933
 2019-02-27 11:56:12 +02:00
Marek Nečada 88b3498cb3 Update setup script and instructions. 
Former-commit-id: 9f3031a2e5898b9e81374cd2deae5016bc3b65e7
 2019-02-27 10:44:58 +02:00
Marek Nečada 46edafddf7 Restoring the original functionality of zJn with new scipy. 
Former-commit-id: ad4f96885390387cb74c36a7b08a58094e3d62e5
 2019-02-27 10:26:37 +02:00
Marek Nečada 0add6f9428 Update zJn to use new scipy functions for further testing. 
Former-commit-id: 6b301eff9a6cf2f07d265145f54b55c0c74ecbb2
 2019-02-27 09:58:58 +02:00
Marek Nečada e77fea8b7c Merge branch 'master' of version.aalto.fi:qd/qpms 
Former-commit-id: 023a3853d37986562fb1130e599b9970a964e6e0
 2019-02-27 09:46:37 +02:00
Marek Nečada 11cf5b5edc Update setup.py for dependencies 
Former-commit-id: e9be513946c8e82032971891062b05e74a97b7f8
 2019-02-27 09:45:45 +02:00
Marek Nečada 32052fbb98 Update to new scipy spherical Bessel functions. 
Former-commit-id: 128702a831b2e7a2fae6749abef0cd08063bd7db
 2019-02-26 15:43:58 +02:00
Marek Nečada dd70c60db4 Towards a new scattering system (scatsystem.c compiles, but with some 
warnings).


Former-commit-id: 8e873fa9eeed41d5384aac4844fdebf768063fe8
 2019-02-26 15:33:08 +02:00
Marek Nečada f5073f8c14 Add group inverse array to qpms_finite_group_t. 
Former-commit-id: 4a61223d430f0c8ee73b2ceee83bbbfe4edc3521
 2019-02-26 08:15:03 +02:00
Marek Nečada 371e8c7ccc Rotate 3d cartesian vector using the quaternion repre. 
Former-commit-id: 78ef0fa0cf625601f99add34dfe18339ab0f36e4
 2019-02-26 06:08:24 +02:00
Marek Nečada d4ae25ff81 irot3 to uvswf matrix 
Former-commit-id: cb59876dbdaae144913422b73a121cb48cfd9984
 2019-02-26 00:40:41 +02:00
Marek Nečada 9785327445 Cython wrap qpms_vswf_set_spec_t 
Former-commit-id: b0c253beff2af0eb61495152addd7942c6d092e4
 2019-02-25 22:45:09 +02:00
Marek Nečada 980e281e4d Fix call arguments at qpms_vswf_irot_elem_from_irot3() 
Former-commit-id: ba1937b78ed4d525ec9e00b722fcb3b8a24e7940
 2019-02-25 21:39:20 +02:00