a6dcd35b8d
Revert setup.py to standard blas names and increment version.
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Former-commit-id: e98c7ba026caefd85fd42288fb7e1987c96e5ad1
2019-03-13 16:23:23 +02:00
3f32b21730
Merge branch 'fixprojs'
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Former-commit-id: 9e2357e6cc6844360b51a55a8af984dec82167a7
2019-03-13 16:21:45 +02:00
12da9f3b5a
Various tests and macro conditions.
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Former-commit-id: ed964c6284d98ed315a442be48b2dab3d7685222
2019-03-13 16:18:47 +02:00
ddfd4954dc
Fix complex conjugation; now all available point groups seem to work.
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Former-commit-id: 764155cddfd30162b01c6552cea8718d55a26fd6
2019-03-13 15:59:05 +02:00
07aed6feb7
Fix offset increment in matrix packing.
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Now it works for a z-dipole system.
Former-commit-id: 3e4aa9d4736ecc18e561d0ba5c2c19b0a027e37c
2019-03-13 13:24:44 +02:00
d11db980f9
A slow but working reference implementation of matrix (un)packing.
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Former-commit-id: 5f85c4983a8754ebae03980242b896a79954a73e
2019-03-13 12:28:40 +02:00
cc61a64313
Dump parts of the full matrix.
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Former-commit-id: 53b84dc031fab778b089226be8b26d89e6f6a4a0
2019-03-13 11:36:52 +02:00
aee4d2db2a
sss3 dump packed matrices
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Former-commit-id: 5b2f8a4ebe9829d63546ae91e24c25ec5966fe72
2019-03-13 11:24:09 +02:00
6f219b2c84
Dump orbit projection matrices in sss3.c
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Former-commit-id: 57814624995124945704e8a1bfc52273845633af
2019-03-13 08:57:23 +00:00
8cba539684
Tenhle případ rozbíjí rozborku sborku na diagonále.
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(Přitom prohození první a třetí částice v zadání dává správný výsledek.)
Former-commit-id: 0da6fd465c44e803d15164a98dfd6896ff97d363
2019-03-12 23:03:26 +02:00
02ec8804d0
Fix quaternion conjugation order on vector rotation.
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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
208e05d811
Macro-driven sss2.c test
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Former-commit-id: 493a2c0c5a1149f57752241077d57985cfe9ca69
2019-03-12 21:47:01 +02:00
6f66ddc845
Additional symmetries
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Former-commit-id: dce9d43c0bfbce7166e6365f40591fbf5f9b4873
2019-03-12 21:38:37 +02:00
a2e61ad67a
Particle position dump
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Former-commit-id: 75cfdfff52531da4d9e52a162774fe59d2595a1b
2019-03-12 18:32:38 +02:00
9a592b4682
Test with more particles;
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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
37d022e6d0
Fix offset incrementation on the diagonal.
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Solves the translation matrix projection discrepancy.
Former-commit-id: c9681f2b8254e8dcb6dc6f05b0bd53b3e2a49730
2019-03-12 15:46:08 +02:00
8efd582daf
Fix offset incrementation on the diagonal.
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Solves the translation matrix projection discrepancy.
Former-commit-id: 7bb7dbba47aa5ac3df32177098c096a86d2879fd
2019-03-12 15:44:07 +02:00
b97f3e6e2e
Dump the whole translation matrix...
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The translation matrix has non-zero diagonal elements (which is
obviously wrong).
Former-commit-id: 91fbec3412af62799eec2784ddd5d4e43c30d7a4
2019-03-12 15:07:04 +02:00
b51b3bd7d0
Merge branch 'master' into fixprojs
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Former-commit-id: 6bbae4be09579d1932586ee3f4f616c757af7820
2019-03-12 13:11:22 +02:00
1033daf52e
Fix lMax_L in qpms_vswf_set_spec_from_lMax().
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Former-commit-id: b864e059aaf1108954c3f1a0d343f51450b05284
2019-03-12 13:08:30 +02:00
d63dd2cae2
Fix projections - work in progress
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Former-commit-id: f2f6d3d762fc7c2d728af0cf31c1229ed8db1b1c
2019-03-12 07:01:10 +00:00
431c8b9933
Fix orbit building
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Former-commit-id: eff33b43a5f7f4994e56cd2ef83be5fe10db6cfb
2019-03-11 22:46:16 +00:00
04a181ae9b
Fix quaternion-based rotation.
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Former-commit-id: 3614adf2aa69752a529b20f73c29e7f8994826ae
2019-03-11 21:32:33 +00:00
7126bb9584
Test quaternion rotations.
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Former-commit-id: 0faf558ea640fa9dc100280cfc677e9795a0c413
2019-03-11 19:29:46 +00:00
99db225b02
Debug dump projectors and action matrices.
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Former-commit-id: d2c573b98bc06f019a28d462eac4459771889932
2019-03-11 14:38:17 +00:00
297995690a
Handling of zero packed orbit sizes.
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Former-commit-id: 75ff318b4c91477a22f0fcee30fcb8812de1faba
2019-03-10 16:53:01 +00:00
f30c5a88d9
Fix T-matrix duplicity remapping
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Former-commit-id: de1be4e08dabce7ccb404f5f8dfd288c6bac1741
2019-03-10 15:37:39 +00:00
20af81440f
Fixes in vswf spec.
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Former-commit-id: 87e0dbd73de266801c5bed7e8d3e43aaf4a0ed0e
2019-03-10 13:52:12 +00:00
53109e6d92
Fix realloc pointer shifts
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Former-commit-id: 93631e50597ccde2f179fcd55e9b14c5bf85d3e9
2019-03-10 12:43:35 +00:00
341b28f7a8
scatsystem test in C
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Former-commit-id: 161e215244d7d8c37567fe271063908fc1638471
2019-03-10 06:28:32 +00:00
a4a3751cab
Generated groups for use in C
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Former-commit-id: a8610c6cb5cd0c0564a2b489a1ce8f4ac9c90710
2019-03-10 05:29:29 +00:00
a51236e058
Fix a memcpy size, new crashing realloc macro.
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Former-commit-id: 87a5690ad2297f4062f1f8349838440599f7172e
2019-03-09 18:47:05 +00:00
cce4f15eac
some tests and calculate the translation matrix separately; still not working
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Maybe the problem is with the x-y flips?
Former-commit-id: 6a1ffe4c9697c7ece90a359211ee4a82b2dbb538
2019-03-09 12:29:43 +00:00
e265c01760
Scatsys full mode problem matrix; wrong result.
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Former-commit-id: d09e4210fa543068e0e6a7df80a1bef134e60ca7
2019-03-09 10:59:26 +00:00
c2bdb09f7d
Translation coefficients with uvswfi
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Former-commit-id: fa02700e9b2dd10a85e1d15c533448f63efb9b93
2019-03-09 07:39:11 +00:00
fb706b07ae
Convenience function to create the 'usual' bspecs.
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Former-commit-id: ce4e1cbab81ef251ad44cb58d765b6b19a0179aa
2019-03-09 00:36:22 +00:00
4dfb358de6
Matrix symmetry-adapted base packing/unpacking fixed.
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Former-commit-id: 4993a41082c5f14e6b8cc3adb41ceab902c16820
2019-03-09 00:15:48 +00:00
5f3759bdb3
ss matrix projections and unpacking (Broken)
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Former-commit-id: 58ed4c05f8b042feb896d5dd49f5d3a5616e979f
2019-03-08 13:39:37 +00:00
fd13756b86
ss vector packing and unpacking fixed and cython-wrapped.
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Former-commit-id: ab1002b4c7b6fa4b7c14520d689cd7cd030b84e0
2019-03-08 11:10:33 +00:00
50581dcf7e
Matrix symmetry adapted base packing and unpacking (untested).
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Former-commit-id: 77724b4fc6763e1591318f42a95ef2e7fbfcbcb9
2019-03-08 08:53:59 +00:00
52b69fb00b
Scatsystem matrix packing unfinished
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Former-commit-id: 9f9806529550b3e109d284395ce53c61df648d7e
2019-03-07 13:08:11 +02:00
519e60a501
Scatsystem: excitation coefficient vector irrep packing and unpacking.
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Former-commit-id: 5a4b983f43a0e429a8d92eff435d763358a3ad99
2019-03-07 12:17:06 +02:00
0053eeb953
Numbering the orbits of the same type.
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Former-commit-id: 2911e40cbf8fce5f7fe6fe5c26fccdfb1fad5357
2019-03-07 07:42:49 +00:00
a4b0022305
scatsystem.h new prototype drafts and misc.
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Former-commit-id: 954f4f82f5fc3932425b696b05dcab88a5566479
2019-03-07 07:10:43 +00:00
0fb36f1e4c
Group generation made deterministic.
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Former-commit-id: ee2f92e71427c11348e8fad8c8cee2dfa16fd3d8
2019-03-07 05:09:44 +00:00
1d77d76b80
scatsys orbit base generator
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Former-commit-id: 098c02bbab329ef54c081eda868fc16eda3c8821
2019-03-07 04:46:19 +00:00
d07d37c5af
Symmetrisation of the interpolated T-matrix
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Former-commit-id: 1a136d1ea8e39aeee418daba0c944410fb7d786f
2019-03-06 21:58:50 +00:00
04923d0b45
T-matrix reading function fix wrong nesting & other fixes.
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Former-commit-id: e0a81510ec618fcc554f5ca9eee0b0a006970414
2019-03-06 21:29:19 +00:00
48758c42d6
cython wrapper for C T-matrix interpolator.
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Former-commit-id: 3c2c27b504d354513c0dd10b767f265fa6bd19c1
2019-03-06 20:15:27 +00:00
a339af5c09
Roundoff error cleaning for zeros.
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Former-commit-id: 1efdd13b64022a93ae396bbc92345917de014ed8
2019-03-06 17:50:11 +00:00
Marek Nečada