Commit Graph

624 Commits

Author SHA1 Message Date
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 cc61a64313 Dump parts of the full matrix.
Former-commit-id: 53b84dc031fab778b089226be8b26d89e6f6a4a0
2019-03-13 11:36:52 +02:00
Marek Nečada aee4d2db2a sss3 dump packed matrices
Former-commit-id: 5b2f8a4ebe9829d63546ae91e24c25ec5966fe72
2019-03-13 11:24:09 +02:00
Marek Nečada 6f219b2c84 Dump orbit projection matrices in sss3.c
Former-commit-id: 57814624995124945704e8a1bfc52273845633af
2019-03-13 08:57:23 +00:00
Marek Nečada 8cba539684 Tenhle případ rozbíjí rozborku sborku na diagonále.
(Přitom prohození první a třetí částice v zadání dává správný výsledek.)


Former-commit-id: 0da6fd465c44e803d15164a98dfd6896ff97d363
2019-03-12 23:03:26 +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 208e05d811 Macro-driven sss2.c test
Former-commit-id: 493a2c0c5a1149f57752241077d57985cfe9ca69
2019-03-12 21:47:01 +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 9a592b4682 Test with more particles;
Apparetly, the result are now correct for particles lying strictly on
the z-axis.
particles strictly


Former-commit-id: 56c968d3415a01519437479c6f4524a0cd10dc2f
2019-03-12 17:17:49 +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 b97f3e6e2e Dump the whole translation matrix...
The translation matrix has non-zero diagonal elements (which is
obviously wrong).


Former-commit-id: 91fbec3412af62799eec2784ddd5d4e43c30d7a4
2019-03-12 15:07:04 +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 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