9d556e7b23
Remove all gsl_matrix_... related code in Beyn.
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Now that pure BLAS implementation is working, this in no longer needed.
Getting rid of gsl_matrix and gsl_cblas eliminates header clashes between
GSL and other CBLAS implementations.
2021-06-11 11:11:17 +03:00
2be3521333
beyn pure BLAS: fix indices and strides
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Also fix amos reference in CMakeLists
2021-06-11 11:11:17 +03:00
64f77557a7
[WIP;BROKEN] Getting rid of gsl linear algebra in Beyn.
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Segfaults in LAPACKE_zgesdd.
Former-commit-id: 39ce2f70e214bfe2fba6f1ec2960139194dbc761
2021-06-11 11:11:17 +03:00
7e0d7639e8
Fix tests/CMakeLists amos reference
2021-06-09 13:28:18 +03:00
c5c148ca40
Fix eigenvalue matrix dimensions in Beyn.
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Former-commit-id: 4d3b5269df29897ac09632bc0278a99dce2507d8
2020-04-12 00:48:13 +03:00
3ebc1af946
Finer error handling.
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Former-commit-id: f30b79d2cc321fc06030374176f5013ff179ffc8
2020-03-23 12:07:43 +02:00
3c7377e5fe
Update test programs to current API.
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Former-commit-id: 199c0a0010eea1becce6297186ea06e93c2de6cd
2020-03-21 21:16:24 +02:00
b3d15a1bb7
Alternative implementation of qpms_scatsys_scattered_E()
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For testing purposes. Seems to work OK.
Former-commit-id: 897e687d27dbd81b2aaac17fb8f19bc4257dc887
2020-03-21 18:49:28 +02:00
d79a35110c
Merge branch 'beyn_rework'
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Former-commit-id: 3366b1421056a2ac097b79f62bfbccd82d87de1b
2019-11-04 09:43:44 +02:00
dad170b8fe
Kidney contour basic test
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Former-commit-id: 861cf5f9a8409db360e48db74274f20069b94391
2019-09-30 10:54:10 +03:00
f940e62e52
Test and fix the rounded half-ellipse contour..
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Former-commit-id: 448c30d375b3f9d0abab9442ae00bfcd123e5cb9
2019-09-30 08:53:57 +03:00
2e7b925be2
WIP trying to fix the half-ellipse contour.
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Former-commit-id: cbba6fffacbb38322a590478899f38c7d7dafe8e
2019-09-26 11:36:41 +03:00
6445c3523e
Experiments with Beyn's algorithm and singularities.
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It seems that everything is fine in the end except
essential singularities inside the contour.
Former-commit-id: 9fe7135cb30d1fff1dc3ff9bf8a9152c6b0ef9b4
2019-09-17 15:14:09 +03:00
42931eb0a0
Additional test to Beyn solver (Example 4.9).
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Former-commit-id: 63a78fa09fd3875e5d10b6b4fb6eea72010cfcee
2019-09-17 14:11:23 +03:00
e8a2426b55
Handle k->0 in Ewald sum.
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Former-commit-id: fb61b297ead4828541b763b2ecdb0c81de1d35f1
2019-09-16 12:37:32 +03:00
11aa48d2da
Beyn minor fixes, cleaner API.
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Former-commit-id: 44d7147a14194a7b8e5a66552dd3855029b9e370
2019-09-10 14:54:08 +03:00
cabe764640
Implement an API for Beyn's algorithm with standard C arrays.
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Former-commit-id: 645490de63f802c8a41f3bad1845cd29e0c3d823
2019-09-02 11:57:56 +03:00
537c4b2d37
Beyn solver new API
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Former-commit-id: cb242415d66acebd42aa6c12ef74696f5dea85de
2019-08-31 14:35:56 +03:00
00e3a9ce09
Fix test matrix definition
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Former-commit-id: f5874c5cf632b9fe5c561154370a3460fc1c7b46
2019-08-27 19:06:37 +03:00
142d97d484
Beyn's method test (fails)
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Former-commit-id: 535a94df45d1ddd6b23b6c94a8167ca969389099
2019-08-23 11:16:46 +03:00
cbbdec5963
Fix test for k != 0
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Former-commit-id: e7a3099c4a28631129c07f82a71abc3edacfb7e5
2019-08-21 11:42:24 +03:00
d91fdc2e80
More scalar Ewald tests (some pass!)
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Former-commit-id: 85c3f542c317a7f7bb94bf8833a840d5cf82288d
2019-08-21 11:26:28 +03:00
baad6b75aa
Briefer test output
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Former-commit-id: 31ebc020e2de9578cef908ff9d3b42cf7fcb6451
2019-08-20 08:52:23 +03:00
20fac6036f
Complex wave number for ewald sum (failing) + unit test.
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Former-commit-id: a6c5e566028602ecd1047bc0b44677a4eeae3046
2019-08-19 15:10:39 +03:00
e971aa0e79
Fix single translation coefficients.
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Former-commit-id: 1c045d994bb46ed16350d294bacc9203854cd2ea
2019-08-19 10:29:02 +03:00
0b0ebf2bce
Start modifying the tests structure.
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Former-commit-id: 2e95b72fb3258fddd75a3b9c2ab23aa53b0a9d9a
2019-08-17 13:57:24 +03:00
03188d43f7
Fix the integrand for axially symmetric T-matrices.
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Forgotten jacobian, FFS.
Former-commit-id: f9a409bd1f5af78bb460d4bd3a9aadf78cebc2a7
2019-08-16 10:05:23 +03:00
82337ca07f
WIP T-matrix generators debugging
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Former-commit-id: e3708a28b1fe62522fa45527452d2aa1c37bca49
2019-08-12 11:18:25 +03:00
1b63d75153
PointGroup cython class, fix many bugs (quaternion ambiguity).
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Former-commit-id: 16835b9f03c4fbb28c414ce9844cabb30aabfb00
2019-07-24 18:26:12 +03:00
750a6125a9
Overview of Legendre function and spherical harmonics conventions.
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Former-commit-id: 163846444cce82f34982d67ab7ab0b951c20e29e
2019-07-09 20:25:29 +03:00
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
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
12da9f3b5a
Various tests and macro conditions.
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Former-commit-id: ed964c6284d98ed315a442be48b2dab3d7685222
2019-03-13 16:18:47 +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
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
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
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
d63dd2cae2
Fix projections - work in progress
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Former-commit-id: f2f6d3d762fc7c2d728af0cf31c1229ed8db1b1c
2019-03-12 07:01:10 +00:00
7126bb9584
Test quaternion rotations.
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Former-commit-id: 0faf558ea640fa9dc100280cfc677e9795a0c413
2019-03-11 19:29:46 +00:00
20af81440f
Fixes in vswf spec.
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Former-commit-id: 87e0dbd73de266801c5bed7e8d3e43aaf4a0ed0e
2019-03-10 13:52:12 +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
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
4dfb358de6
Matrix symmetry-adapted base packing/unpacking fixed.
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Former-commit-id: 4993a41082c5f14e6b8cc3adb41ceab902c16820
2019-03-09 00:15:48 +00:00
Marek Nečada