115d1d07fe
Material data interpolator + Mie T-matrix convenience functions.
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Former-commit-id: 59c9a53bff38a46e357f091c084655192faddb51
2019-03-20 23:19:29 +02:00
eafd1609a5
Using d1mach.f, i1mach.f copied from scipy/scipy/special/mach/.
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The complex Bessel functions are finally working.
Former-commit-id: 6a1b896fc2cef938cb88bf8dbc6170f501ccf119
2019-03-20 21:02:28 +02:00
6ee4518bb1
Complex Bessel functions using amos.
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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
959bb09526
More CMakeLists.txt additions.
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Former-commit-id: a013013072fc854abcc7e5cc8366e1979ce4d3ba
2019-03-20 14:13:41 +02:00
522a6d9b85
Replace original netlib amos routines with those in scipy.
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Note: apparently, one could also use amos from openspecfun
https://github.com/JuliaMath/openspecfun
Former-commit-id: 77d61fe6486803684201480410021fd173172cc0
2019-03-20 12:28:11 +02:00
e6e7485ebb
Futile attempts with cmake + fortran
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Former-commit-id: da23f12faf79117152e28ef47185968dfddd5594
2019-03-20 09:28:47 +00:00
94259e766b
Add AMOS routines from netlib
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Former-commit-id: c6fe0e468937daa36fe5f6692af5d24d4df3f851
2019-03-19 14:42:47 +00:00
31bab5225f
Initial CMakeLists.txt
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Former-commit-id: a5ddf172f707e94cb7d823750ff0e2bb0524e432
2019-03-19 14:33:44 +00:00
4475cffeba
C Mie T-matrices but demand yet Bessel functions of complex arguments.
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Former-commit-id: 101201f5d72ab0f45eefc09c860b65b6841460bf
2019-03-18 19:54:29 +02:00
2af9b83e35
Move T-matrix -related C code to scatsystem.[ch]
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Former-commit-id: e9a162c14fe5d91281d79d9af08014787cd7ed13
2019-03-18 15:04:21 +02:00
791a46b446
Fix M, N reordering in python T-matrix loader.
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Former-commit-id: dd9709a5c82c19c33877e508a3336dce43c35b67
2019-03-18 09:35:10 +02:00
98da54946c
Parallel mode problem matrix creation.
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Former-commit-id: a81323f6ba53fc5e790e489314bca98f6ae1ca0a
2019-03-18 01:06:04 +00:00
86b87c955c
Fix the alternative order modematrix implementation
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Former-commit-id: 7daaf636ca803565e2a72b03e1ce184ece24e4c0
2019-03-17 23:32:51 +00:00
7db7123c91
Alternative implementation of irrep packed modeproblem matrix.
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Former-commit-id: ed37e98423e03f96f6fb850820bfae451f505f21
2019-03-17 21:49:10 +00:00
96a6fdf7fa
Scatsystem metadata to iterate the particles in the orbit-layout order.
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Former-commit-id: 468f8c3ef64c891ae8f0ef415c6f30a42307d471
2019-03-17 16:46:22 +00:00
3e94b1baec
The quaternions were apparently correct after all (except for the ordering of conjugation in vector rotation).
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Former-commit-id: c233f1501a565ad3bbed5933324a0b821d2d1379
2019-03-15 21:14:59 +00:00
97f87202e1
Fix lowest SV index finding
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Former-commit-id: ac6e4f3539dfa32888497600a8adf603d3587883
2019-03-14 01:34:04 +02:00
ea0b6fb402
Rectangular lattice SVD computation script for the new paper.
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Former-commit-id: 771b278b2eee810892934f379ceefc8554e24946
2019-03-13 23:44:12 +02:00
7ef8e764c7
Deterministic ordering of irreps in generated C structures
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Former-commit-id: 052e894a00d56492af3a8481a355cfff7f84cfa5
2019-03-13 23:13:41 +02:00
51d38798c3
Some useful ScatteringSystem class functionality.
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Former-commit-id: c7ae5dcd3f601b79781b685804dae5262fc2a93d
2019-03-13 22:35:35 +02:00
40caf44a24
Remove unused variables
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Former-commit-id: d1bd6585b5a33d713969ecea3be9a9ffd5ec122c
2019-03-13 18:15:30 +02:00
412d520e13
"Direct" generation of irrep-packed mode problem matrices.
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Former-commit-id: e0833046f2f6052e5e0523dce6047e89d23509ff
2019-03-13 18:13:59 +02:00
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
Marek Nečada