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
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
a4b0022305
scatsystem.h new prototype drafts and misc.
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Former-commit-id: 954f4f82f5fc3932425b696b05dcab88a5566479
2019-03-07 07:10:43 +00:00
328d22de89
Rename ewald3_constants, move legacy code
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Former-commit-id: e83dcfa532f7b8d7345103752aca924a56ad7138
2018-12-21 19:31:45 +00:00
70af55649e
New generation ewald sum tests for various geometries – results consistent.
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Former-commit-id: 8228a0f15c3ca03076b7205f64892234c5c6bd5b
2018-12-11 22:59:55 +00:00
4695792772
Test of the new api – results disagree with the old one.
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Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
2018-12-11 11:36:12 +00:00
8ce2956911
Dudom; towards general 2D ewald sums
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Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
2018-12-10 18:47:27 +02:00
2fd17cc697
test_latticegenxyweb.c fix compilation command, add test case.
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Former-commit-id: 08b07d41cd6819ccb272cf3310467e806da9f6fe
2018-12-10 14:43:11 +02:00
47cd2b8c59
Latticegen xyWeb, slightly tested as well.
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Former-commit-id: 1a51ed4080f5a17b797b27fb2425052beacfb687
2018-12-07 23:11:08 +00:00
1b24794baa
Refactoring lattice generator API (dimensionality generalisation)
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Former-commit-id: 3eb6623ed298bf1e2a458d15c237e83b3b3cf70d
2018-12-06 22:30:34 +00:00
530270b5af
lattices2d.c implement finding the "base vector hexagon" inscribed sphere radius
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Former-commit-id: 075a19b07a8066d31378990470a90c4a7e8689ce
2018-12-06 20:42:11 +00:00
45eadd13db
fix z-axis latticegen
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Former-commit-id: ab81c5470a3e8831f3ca38dbed54cf7c5d04ce90
2018-11-29 16:19:09 +02:00
6b88106cce
Lattice generator tests.
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... there are bugs to be fixed
Former-commit-id: 2437fc3c1dd76ba5bbe83d082b036758c5ba8ba7
2018-11-29 15:59:45 +02:00
ad431b63d8
Copy ewaldshift2.c test to start testing teh new funs
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Former-commit-id: d31a820f22444f9e1421c3f06ef6c91fa9b0be27
2018-11-24 23:12:21 +00:00
ea2ec950c9
Fix disastrous eta in hexlattice_ewald
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Former-commit-id: bfe6f55c6abc193c8c1e9280524d25004fb75217
2018-09-22 22:47:14 +03:00
a54bd6603d
Testing Ewald self-interaction at K
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Former-commit-id: d71bb8039c3c612d2795ab06f8eaad3932ffa05f
2018-09-22 21:42:04 +03:00
5426d5064c
yet some "real" tests
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Former-commit-id: f09d2f26f3f36cf2838deaadccd69cce7e8f1906
2018-09-19 07:17:04 +03:00
803f1525b4
Ewald A, B coefficient calculator (for arrays).
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Former-commit-id: ae5fffb48a91a70dfd89c8caa82914801250dcd3
2018-09-19 03:12:35 +00:00
f660107925
Ewald summation – stupid implementation of alternative lattice sums
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Former-commit-id: de2830e9e5b65fd679fcf5fd1e8ec3e13dba116a
2018-09-18 10:37:07 +00:00
169c091806
Shifted lattices now consistent, TODO check overall shift sign and fix LR declarations
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Former-commit-id: ff8a3a0b93447566a605bc7fe6ddbfe34dec3cd2
2018-09-14 21:10:10 +00:00
182dfa84ca
Ewald sum of shifted lattice test (not working, apparentlyg)
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Former-commit-id: f7966c2fb9df37bb45c77b6107518930bb631943
2018-09-14 18:15:01 +03:00
85fb772c40
Testing shifted point ewald sums
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Former-commit-id: 0951b2895e4b642aa9ae0365df0b1795fc7ed0b3
2018-09-13 06:07:26 +03:00
a0da08b637
Fix normalisation of test sigma0 factor. Ewald sum working now!
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Former-commit-id: e65a370e83c68c6c3553f13312b9280a3413b200
2018-09-13 05:32:57 +03:00
e204242817
Fix branch selection in long-range ewald sum.
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Now everything is consistent except for sigma0
Former-commit-id: 86132a0db0604ed8c56f725eb95c5b22a103b804
2018-09-13 01:16:13 +03:00
0ea6aa8413
Fix test ewalds.c for beta > k
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Former-commit-id: 123391c39678970764aee603dc619d9d54ebc709
2018-09-12 21:10:00 +03:00
3d83d174bd
Fix points2d_rordered_frompoints last layer r;
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dump lattices intests/ewalds.c
Former-commit-id: 1addca6a1c240310e86213c283df4162b2536b87
2018-09-12 20:12:49 +03:00
5857ade9d1
More test values for ewald.
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Former-commit-id: a233c84404a48da48dec65189e3de5525954aa18
2018-09-11 13:10:25 +03:00
70f1a0a67a
Hypergeometric 2F2 for calculating lattice sum errors
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Former-commit-id: eac72db084c3b3bd387115255590df4269aca76f
2018-09-11 10:07:37 +03:00
84a2b7f64d
Fix spherical harmonics for negative m in ewald.c.
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Former-commit-id: 960dd721a009e2b2f82c986677c3faa65d36394c
2018-09-10 15:28:41 +03:00
663a5915dd
Print csphase in test output
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Former-commit-id: 6cfd97014efd971a64f71c180f30260137a8e2f7
2018-09-10 13:02:12 +03:00
0426524842
konstantisace; dudopráce
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Former-commit-id: a146fe83f9dbf17044cc723c325ba70230969e44
2018-09-10 05:10:13 +00:00
bad8105c9b
Fix legendre function indexing. Test pass for even m now.
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Former-commit-id: 2bd5bfddc3eab30a0e1e7590d18f31bf5098d54e
2018-09-07 20:11:50 +00:00
1fca413cab
Catch underflows; fix some off-by-one errors. Some test values pass now.
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Former-commit-id: 3add9f21ad6fee5d443fafc3a6b2c02f2f8b6524
2018-09-07 17:46:07 +00:00
fd6380a085
Found some memory-related bug
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Former-commit-id: 684f9cbe9f7f8112aff5981215076182051c8235
2018-09-06 16:17:28 +03:00
5357d53fc5
Fix ewalds.c test output; n.b. the current long-range parts.
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Former-commit-id: f51675842d53a2ba0c6c2821180c11fe60445257
2018-09-06 15:00:38 +03:00
adc731029e
More test params etc. (still wrong results)
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Former-commit-id: 589f4a643ac318f384554b83318355289fdf827d
2018-09-05 19:45:28 +00:00
d69bd91356
Ewald test fixes.
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Former-commit-id: e39e837ac508c89b771e6f96b1fb244f2b7b2e05
2018-09-05 19:07:41 +00:00
b707f65d83
Ewald sum first test compiles
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Former-commit-id: bb63ffdade407900478c26f2e10bc0ee8efb5154
2018-09-05 18:50:02 +00:00
e11f995b52
Scalar m,n indexing to allow n = 0.
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Former-commit-id: 4b6f2f3611a00e2019b54bfe73c407baafdd8355
2018-09-05 12:39:02 +00:00
4d039b6031
Malá illustrace effektivity řazení r-ek
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Former-commit-id: 12578f504607542b500ce4287cb6341bdb119056
2018-08-26 20:28:46 +00:00
Marek Nečada