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1145 Commits

Author SHA1 Message Date
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
Marek Nečada e2722bc866 Move typedef qpms_vswf_set_spec_t to qpms_types.h 
Former-commit-id: c81924f51823c999d91acf005e27105e16f96177
 2019-02-25 18:56:37 +02:00
Marek Nečada 147bed193f Dense matrix uvswf repre of a general O(3) transformation. 
Former-commit-id: 64cf762991956475bb1a3b208292262fa37f9365
 2019-02-25 18:47:23 +02:00
Marek Nečada 0b8f90db6f Move typedefs from wigner.h to qpms_types.h; new 
qpms_vswf_irot_elem_from_irot3 fun.


Former-commit-id: 0db6bbaade3993108c7227bfae67f5c22ab9df3e
 2019-02-25 18:11:22 +02:00
Marek Nečada 2c3c860e49 qpms_finite_group_t: rep3d as quaternions, implement C source generators in python. 
Former-commit-id: 87c80500ec541ad59bdbd2f5582358211d359836
 2019-02-25 14:21:09 +02:00
Marek Nečada f31e800755 Fix to irot3.isclose() 
Former-commit-id: 5628e48141dac6dcc9726da999b6004b6cb445c9
 2019-02-25 12:21:38 +02:00
Marek Nečada fe3f8e8c88 More versatile irot3 constructor. 
Former-commit-id: 15acc7db9cc7d94de98564cd53235eeda33775ad
 2019-02-25 12:13:42 +02:00
Marek Nečada 94839960b9 Additional functionality and checks to qpms.irot3 and qpms.cquat. 
Former-commit-id: 46b74df1c507ddf876f036ac5e8b09dedcd19c42
 2019-02-25 11:45:46 +02:00
Marek Nečada 799fb5f09a C string representation methods for python wrappers. 
Former-commit-id: a4f7cb22524a4b154322049027dba0fd33dcf6cb
 2019-02-25 10:35:05 +02:00
Marek Nečada efaf3211e4 Quaternion + determinant representation of improper rotations. 
Former-commit-id: fbc101d997ae85565584a3f0ea9c583360fbabec
 2019-02-25 09:52:23 +02:00
Marek Nečada ee73a8f029 Mention documentation in README.rst 
Former-commit-id: c2bb09432c1e78a324464243951c7e75fc8fd734
 2019-02-25 09:23:12 +02:00
Marek Nečada 99b20b7d2e Update installation instructions in README.rst 
Former-commit-id: 6902d0356342312a28a33cd8e10784f87e10bc50
 2019-02-25 09:22:05 +02:00
Marek Nečada e6d0936842 Fix exp of a real quaternion 
Former-commit-id: 2bd5c22c3690330e3881bd509bf4070cf2a21015
 2019-02-25 05:13:59 +00:00
Marek Nečada d11ce9e8ee Fix logarithm of a real quaternion 
Former-commit-id: a82a1cd462014e7eeadc127061328b45f1e00ec2
 2019-02-25 05:11:08 +00:00
Marek Nečada e120464046 Quaternion power to a real exponent. 
Former-commit-id: e8dc72c04813e592dd1c5a0ccff2971374b3c99c
 2019-02-25 05:03:11 +00:00
Marek Nečada 8829f50c53 Fix typedef syntax in vectors.h 
Former-commit-id: 07ab007347ec17d4840755620bc063ef0ec10523
 2019-02-22 06:22:56 +00:00
Marek Nečada 83b8b72578 Quaternions and Wigner matrix elements; untested. 
Former-commit-id: 27dfd620a73f7ec246882863239e96a29c87a867
 2019-02-22 05:35:38 +00:00
Marek Nečada c5600a8558 qpms_finite_group_t and hard-coded group code generator 
Former-commit-id: dca27ced8fda8b33e86a89fdba802172d71d9c10
 2019-02-21 17:38:43 +02:00
Marek Nečada 290cfbdd90 Remove py_gmm dependence 
Former-commit-id: e73d47f74bc3e7cfe2ffe17d6987171fd3a654a1
 2019-02-21 16:05:38 +02:00
Marek Nečada f43db34075 T-matrix interpolator. 
Former-commit-id: 3ec46a4afa7b92dd928f0b2156b5403780edd827
 2019-02-21 13:27:27 +02:00
Marek Nečada f01e9ba34b scatsystem: Comparing T-matrices 
Former-commit-id: 3f1f012a8c518926ac8515884de898764807d516
 2019-02-21 09:40:30 +00:00
Marek Nečada 29f78b7683 Prototypes for tmatrix interpolator functions. 
Former-commit-id: be2d0c8b9182eb2c805d8e141670f8f16afd4cb6
 2019-02-21 05:35:57 +00:00
Marek Nečada 08ef7ea393 scatsystem in-place T-matrix symmetrisations 
Former-commit-id: b6d744319168f0df3117d066ca3143dd3c58efc2
 2019-02-21 05:18:50 +00:00
Marek Nečada d31b6c4ced scatsystem: T-matrix manipulation. 
Former-commit-id: 978a4d3b7de4f3ba3b606e8b6e8c6c7c871ba50a
 2019-02-21 03:48:35 +00:00
Marek Nečada 6da03c6591 Start a new C implementation of finite symmetric scattering systems. 
Former-commit-id: 14e2cd0568e9b65aaceff2b8cf31be544664eab3
 2019-02-20 07:57:36 +00:00
Marek Nečada a5b6f5ce34 C implementation of the basic point group symmetries in uvswf basis. 
Former-commit-id: c5559425bf62f741dce8f59a8dc603872ee701f8
 2019-02-20 00:58:49 +00:00
Marek Nečada c0df788628 Doxygen fixes. 
Former-commit-id: 13bb4c452a3bf44c97b6dee53a61921f3029f3f1
 2019-02-19 21:41:10 +00:00
Marek Nečada 2238409046 Prototypes for functions using the new qpms_vswf_set_spec_t (NI). 
Former-commit-id: 26a1d102b4be0b0fa96a04d17a85b6b84c15b705
 2019-02-19 21:35:46 +00:00
Marek Nečada f5a776ac61 New struct qpms_vswf_set_spec_t for specifying VSWF sets. 
Former-commit-id: 56b44a931e68b57a2c786e69e859b3e0514b8a08
 2019-02-19 20:56:53 +00:00
Marek Nečada 9652a06490 Conversion functions for the new qpms_uvswfi_t type; doxygen. 
Former-commit-id: 2f7f2f537ccd4eaeba2eb7765c42d0ca3549586e
 2019-02-19 19:24:49 +00:00
Marek Nečada f6a416efcb Doxygen for qpms_types.h; Doxyfile. 
Former-commit-id: 8af3a719041eb3e1c846e40a66f65bb8dc3691ef
 2019-02-19 17:49:18 +00:00
Marek Nečada 4b855ee5fb File cleanup. 
Former-commit-id: c135a043dfb0efb28527cfc64b413b4c2f69e6da
 2019-02-18 15:01:15 +02:00