Commit Graph

590 Commits

Author SHA1 Message Date
Marek Nečada 0610f98854 Move some legacy code from qpms_types.h to normalisation.h; to be pruned later.
Former-commit-id: 0078e465757bc40f574837f196a7ab0c08529db8
2019-07-14 09:48:29 +03:00
Marek Nečada 45b8233862 Tag symmetries.c with non-implemented macros etc.
Former-commit-id: 0cf1dc127b43bdded6471501a666ce325e5528f5
2019-07-14 09:33:30 +03:00
Marek Nečada 18767faa03 Correct convention factors in read scuff T-matrices (hopefully).
Former-commit-id: 2e53b8ab0c5e7eb86398f0044baf10a68aa48c50
2019-07-12 16:16:52 +03:00
Marek Nečada 76bc4827ca Translation operators with the new qpms_normalisation_t
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
Marek Nečada a2bb53ce98 Update compiler args for test_vswf_translations.c
Former-commit-id: 5bdca18291d4205edeadbc74e9b459a2d0ca7857
2019-07-12 10:20:21 +03:00
Marek Nečada f239ae0afe Start doxygenisation of translations.h
Former-commit-id: 3b4c78f92020412ceb57b0424a95431cff4ade4d
2019-07-11 21:51:06 +03:00
Marek Nečada bd40daccb7 Rewrite vswf.c to use the new qpms_normalisation_t
Former-commit-id: a623d0cf1c65b6134756e76e1739f189f3d6d53f
2019-07-11 16:57:15 +03:00
Marek Nečada 616095890f Redefine qpms_pitau_get to always use the "power" normalisation.
Former-commit-id: 20cd5494f7e3faab4660dde15a00f948fd7391ef
2019-07-11 14:24:27 +03:00
Marek Nečada d3ef942dee Complete redefinition of qpms_normalisation_t
Former-commit-id: 4e14e1430d9dda96e5c023941ea3fadebd895676
2019-07-11 13:18:43 +03:00
Marek Nečada 044dd9bdd7 Ensure dimensionality in reading/processing W-files
Former-commit-id: e7daf090afa430d87418091df2f10eaf5da943bf
2019-07-05 14:23:31 +03:00
Marek Nečada 9bfba7077b Doxygen, TODO list.
Former-commit-id: 72381c6157319efecf6c62f98851df6194e2a972
2019-06-27 16:42:35 +03:00
Marek Nečada 3bb140fdd6 Doxygen
Former-commit-id: e840ad39bd74838025a40427f44865cfe8a25265
2019-06-27 12:17:48 +03:00
Marek Nečada 1cbfb982d4 Replace PGEN_NEWR flag with PGEN_OLD_R with the opposite meaning.
Former-commit-id: 5fef7e81addc980a7202b55fd52152981abe5cba
2019-06-27 12:15:34 +03:00
Marek Nečada 2560366137 Lattice generator coordinate system fallback mode.
Former-commit-id: dc34ddc5b45fd3dc3220b7890e95bbb6c075ec6e
2019-06-27 11:40:09 +03:00
Marek Nečada 22a76ec7ec PGen "fetch" methods: generate multiple points at once
Former-commit-id: f53d71ef88f53ed4db0d127b7edad1ebcb0e766d
2019-06-27 10:13:39 +03:00
Marek Nečada d8a13f5e6d vectors.h docs + more conversion functions
Former-commit-id: 28a2b617273f4fd9dea0c78f93edab55c29ca791
2019-06-26 10:14:27 +03:00
Marek Nečada 5a5f124f6b Doxygen docs for the lattice generators.
Former-commit-id: eb3a5149a7f3fac70e5bf882642690ef31e1d6e4
2019-06-25 20:05:31 +03:00
Marek Nečada 37b864effc uvswf evaluation with complex kr; ss field ewald done, untested
Former-commit-id: 63048ddf2a9260742510a4fa246a59b8360381ce
2019-06-24 17:20:28 +03:00
Marek Nečada a3f5f98736 Scatsystem E-field evaluation WIP
Former-commit-id: c4a3dd633f316cd3e480112d03e9f5c3de0dc64b
2019-06-24 15:12:06 +03:00
Marek Nečada b8b4497b12 vector.h new features (complex-kr) and syntax fixes
Former-commit-id: adc38be811b059f9eca4a119131da7250b709eec
2019-06-24 14:59:37 +03:00
Marek Nečada f9d3d3baa0 Scatsystem field evaluation prototypes
Former-commit-id: 987bc900c8383bcaae4b096ec9164351da54dded
2019-06-24 14:03:45 +03:00
Marek Nečada c29a284bc6 scatsystem field evaluation (WIP)
Former-commit-id: ee0ad31050cf194a0a6e0fcd5a176b568e1d2064
2019-06-23 23:33:08 +03:00
Marek Nečada f63f3fbefb uvswf-indexed vswf evaluation
Former-commit-id: adfc6f7b57aafce70f8adfd2abe03432c283320b
2019-06-23 22:04:00 +03:00
Marek Nečada 2964c9ea99 New QPMS_UNTESTED macro
Former-commit-id: c8f3b6f43e735b6dfa45b747395a5ad97c350eed
2019-06-23 20:30:14 +03:00
Marek Nečada 3630edeff0 Unfinished implementation of field calculation
Former-commit-id: 331b0aa643f69ca9244a15284da4a88cb0f48746
2019-06-20 14:19:23 +03:00
Marek Nečada 77e6e7ce4e scatsystem scattered field evaluation declarations
Former-commit-id: 0e88a9adbde0bcf875a4a7b144d2c85102014957
2019-06-20 07:39:43 +03:00
Marek Nečada 44b5e4df79 Separate double parsing functions.
Former-commit-id: 809f28b4b0c4bfba98a2981abf2c17c0ea0a0e65
2019-06-20 06:27:08 +03:00
Marek Nečada 692f4ffe1f Don't be quiet when loading a NAN-containing t-matrix
Former-commit-id: 71d3c1573b073e3edbd7693ca5848633be279998
2019-06-19 12:47:31 +03:00
Marek Nečada ef84f9fc98 Macro argument parentheses.
Former-commit-id: 09eac2a8c76c4e00ce7e2a0ac35e9358f4739ee0
2019-06-18 19:29:01 +03:00
Marek Nečada 5a76de1be8 Start restructuring the directory tree
Former-commit-id: 622e0884f31c4284bd62e47527f9a96794650d25
2019-06-17 17:25:44 +03:00
Marek Nečada 88350eea0a Ewald-summed transop generator gengetopt draft.
Former-commit-id: 19d711aaa3ddf6b25a604526cde300b5fb673f7a
2019-06-17 12:37:11 +03:00
Marek Nečada e66b8468f9 Use factorial from scipy.special
scipy.misc.factorial seems obsolete


Former-commit-id: cc25ab13590b91a3c248e9a57c6cb259c47ad379
2019-06-05 14:01:28 +03:00
Marek Nečada bf04cb32c0 Fix some earlier ewald32->ewald3 renames; disable some legacy code.
Former-commit-id: 6358a491f1965108a2747a9f48054a0022bcadf6
2019-04-03 16:41:10 +03:00
Marek Nečada c0b2343b89 Try whether Triton behaves better if the parallelized code uses no OpenBLAS.
Former-commit-id: ac1c17635e2d01d8a14129a90ffb43d3156510fa
2019-03-29 13:17:28 +02:00
Marek Nečada 652ab6f3ba Debug message types
Former-commit-id: 666a031026a363b15c01ca8cdc174fbf152dee8e
2019-03-27 09:25:47 +02:00
Marek Nečada 2ab4c55e13 Some control over the launched threads in scatsystem.
Former-commit-id: a67102dcb367b8fe577f9d8896c9a477571c7d6f
2019-03-26 11:33:22 +00:00
Marek Nečada f23edf0d71 Default number of threads in scatsystem.c set to 4, debug messages.
Former-commit-id: da244d95534eabe2be07327ba174467935518a12
2019-03-26 11:54:07 +02:00
Marek Nečada f04fd9496e Additional functionality to Cython wrappers.
Former-commit-id: 69c34b8ff0fb2d59ee6e62414e9999f2717ecfa0
2019-03-24 19:30:33 +02:00
Marek Nečada 8683c69c0e Cython wrapper over qpms_permittivity_interpolator_t.
Former-commit-id: 38b362b52a8e8f5b6defca688b0589b25a2dfe22
2019-03-24 14:47:42 +00:00
Marek Nečada d7a64f5928 Reimplementation of qpms_permittivity_interpolator_t.
Former-commit-id: 740c89d441f3970bdd2aa4d64d8707c74e990b0c
2019-03-24 14:28:09 +00:00
Marek Nečada 115d1d07fe Material data interpolator + Mie T-matrix convenience functions.
Former-commit-id: 59c9a53bff38a46e357f091c084655192faddb51
2019-03-20 23:19:29 +02:00
Marek Nečada 6ee4518bb1 Complex Bessel functions using amos.
Not working yet, probably because of unset machine constants in i2mach.f, d1mach.f.


Former-commit-id: 94a15b3bbbcb26b21533866c984076aeefcecb5e
2019-03-20 20:48:01 +02:00
Marek Nečada 959bb09526 More CMakeLists.txt additions.
Former-commit-id: a013013072fc854abcc7e5cc8366e1979ce4d3ba
2019-03-20 14:13:41 +02:00
Marek Nečada 31bab5225f Initial CMakeLists.txt
Former-commit-id: a5ddf172f707e94cb7d823750ff0e2bb0524e432
2019-03-19 14:33:44 +00:00
Marek Nečada 4475cffeba C Mie T-matrices but demand yet Bessel functions of complex arguments.
Former-commit-id: 101201f5d72ab0f45eefc09c860b65b6841460bf
2019-03-18 19:54:29 +02:00
Marek Nečada 2af9b83e35 Move T-matrix -related C code to scatsystem.[ch]
Former-commit-id: e9a162c14fe5d91281d79d9af08014787cd7ed13
2019-03-18 15:04:21 +02:00
Marek Nečada 791a46b446 Fix M, N reordering in python T-matrix loader.
Former-commit-id: dd9709a5c82c19c33877e508a3336dce43c35b67
2019-03-18 09:35:10 +02:00
Marek Nečada 98da54946c Parallel mode problem matrix creation.
Former-commit-id: a81323f6ba53fc5e790e489314bca98f6ae1ca0a
2019-03-18 01:06:04 +00:00
Marek Nečada 86b87c955c Fix the alternative order modematrix implementation
Former-commit-id: 7daaf636ca803565e2a72b03e1ce184ece24e4c0
2019-03-17 23:32:51 +00:00
Marek Nečada 7db7123c91 Alternative implementation of irrep packed modeproblem matrix.
Former-commit-id: ed37e98423e03f96f6fb850820bfae451f505f21
2019-03-17 21:49:10 +00:00
Marek Nečada 96a6fdf7fa Scatsystem metadata to iterate the particles in the orbit-layout order.
Former-commit-id: 468f8c3ef64c891ae8f0ef415c6f30a42307d471
2019-03-17 16:46:22 +00:00
Marek Nečada 3e94b1baec The quaternions were apparently correct after all (except for the ordering of conjugation in vector rotation).
Former-commit-id: c233f1501a565ad3bbed5933324a0b821d2d1379
2019-03-15 21:14:59 +00:00
Marek Nečada ea0b6fb402 Rectangular lattice SVD computation script for the new paper.
Former-commit-id: 771b278b2eee810892934f379ceefc8554e24946
2019-03-13 23:44:12 +02:00
Marek Nečada 7ef8e764c7 Deterministic ordering of irreps in generated C structures
Former-commit-id: 052e894a00d56492af3a8481a355cfff7f84cfa5
2019-03-13 23:13:41 +02:00
Marek Nečada 51d38798c3 Some useful ScatteringSystem class functionality.
Former-commit-id: c7ae5dcd3f601b79781b685804dae5262fc2a93d
2019-03-13 22:35:35 +02:00
Marek Nečada 40caf44a24 Remove unused variables
Former-commit-id: d1bd6585b5a33d713969ecea3be9a9ffd5ec122c
2019-03-13 18:15:30 +02:00
Marek Nečada 412d520e13 "Direct" generation of irrep-packed mode problem matrices.
Former-commit-id: e0833046f2f6052e5e0523dce6047e89d23509ff
2019-03-13 18:13:59 +02:00
Marek Nečada 12da9f3b5a Various tests and macro conditions.
Former-commit-id: ed964c6284d98ed315a442be48b2dab3d7685222
2019-03-13 16:18:47 +02:00
Marek Nečada ddfd4954dc Fix complex conjugation; now all available point groups seem to work.
Former-commit-id: 764155cddfd30162b01c6552cea8718d55a26fd6
2019-03-13 15:59:05 +02:00
Marek Nečada 07aed6feb7 Fix offset increment in matrix packing.
Now it works for a z-dipole system.


Former-commit-id: 3e4aa9d4736ecc18e561d0ba5c2c19b0a027e37c
2019-03-13 13:24:44 +02:00
Marek Nečada d11db980f9 A slow but working reference implementation of matrix (un)packing.
Former-commit-id: 5f85c4983a8754ebae03980242b896a79954a73e
2019-03-13 12:28:40 +02:00
Marek Nečada 02ec8804d0 Fix quaternion conjugation order on vector rotation.
Now it does not crash on C4v and the projectors seem to be indeed
projectors, but the translation operator decomposition is still wrong.


Former-commit-id: 6273c5a76b4e424f77b12514df209b995999b24b
2019-03-12 22:22:02 +02:00
Marek Nečada 6f66ddc845 Additional symmetries
Former-commit-id: dce9d43c0bfbce7166e6365f40591fbf5f9b4873
2019-03-12 21:38:37 +02:00
Marek Nečada a2e61ad67a Particle position dump
Former-commit-id: 75cfdfff52531da4d9e52a162774fe59d2595a1b
2019-03-12 18:32:38 +02:00
Marek Nečada 8efd582daf Fix offset incrementation on the diagonal.
Solves the translation matrix projection discrepancy.


Former-commit-id: 7bb7dbba47aa5ac3df32177098c096a86d2879fd
2019-03-12 15:44:07 +02:00
Marek Nečada b51b3bd7d0 Merge branch 'master' into fixprojs
Former-commit-id: 6bbae4be09579d1932586ee3f4f616c757af7820
2019-03-12 13:11:22 +02:00
Marek Nečada 1033daf52e Fix lMax_L in qpms_vswf_set_spec_from_lMax().
Former-commit-id: b864e059aaf1108954c3f1a0d343f51450b05284
2019-03-12 13:08:30 +02:00
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 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 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 786a4f9906 FinitePointGroup constructor fixes
Former-commit-id: f5f28af66e333b7378fbd5580dc07a165b43ced5
2019-03-02 20:18:38 +00:00
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 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 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 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 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