Marek Nečada
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4dfb358de6
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Matrix symmetry-adapted base packing/unpacking fixed.
Former-commit-id: 4993a41082c5f14e6b8cc3adb41ceab902c16820
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2019-03-09 00:15:48 +00:00 |
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Marek Nečada
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5f3759bdb3
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ss matrix projections and unpacking (Broken)
Former-commit-id: 58ed4c05f8b042feb896d5dd49f5d3a5616e979f
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2019-03-08 13:39:37 +00:00 |
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Marek Nečada
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fd13756b86
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ss vector packing and unpacking fixed and cython-wrapped.
Former-commit-id: ab1002b4c7b6fa4b7c14520d689cd7cd030b84e0
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2019-03-08 11:10:33 +00:00 |
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Marek Nečada
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a4b0022305
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scatsystem.h new prototype drafts and misc.
Former-commit-id: 954f4f82f5fc3932425b696b05dcab88a5566479
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2019-03-07 07:10:43 +00:00 |
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Marek Nečada
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328d22de89
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Rename ewald3_constants, move legacy code
Former-commit-id: e83dcfa532f7b8d7345103752aca924a56ad7138
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2018-12-21 19:31:45 +00:00 |
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Marek Nečada
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70af55649e
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New generation ewald sum tests for various geometries – results consistent.
Former-commit-id: 8228a0f15c3ca03076b7205f64892234c5c6bd5b
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2018-12-11 22:59:55 +00:00 |
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Marek Nečada
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4695792772
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Test of the new api – results disagree with the old one.
Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
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2018-12-11 11:36:12 +00:00 |
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Marek Nečada
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8ce2956911
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Dudom; towards general 2D ewald sums
Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
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2018-12-10 18:47:27 +02:00 |
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Marek Nečada
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2fd17cc697
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test_latticegenxyweb.c fix compilation command, add test case.
Former-commit-id: 08b07d41cd6819ccb272cf3310467e806da9f6fe
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2018-12-10 14:43:11 +02:00 |
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Marek Nečada
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47cd2b8c59
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Latticegen xyWeb, slightly tested as well.
Former-commit-id: 1a51ed4080f5a17b797b27fb2425052beacfb687
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2018-12-07 23:11:08 +00:00 |
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Marek Nečada
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1b24794baa
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Refactoring lattice generator API (dimensionality generalisation)
Former-commit-id: 3eb6623ed298bf1e2a458d15c237e83b3b3cf70d
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2018-12-06 22:30:34 +00:00 |
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Marek Nečada
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530270b5af
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lattices2d.c implement finding the "base vector hexagon" inscribed sphere radius
Former-commit-id: 075a19b07a8066d31378990470a90c4a7e8689ce
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2018-12-06 20:42:11 +00:00 |
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Marek Nečada
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45eadd13db
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fix z-axis latticegen
Former-commit-id: ab81c5470a3e8831f3ca38dbed54cf7c5d04ce90
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2018-11-29 16:19:09 +02:00 |
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Marek Nečada
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6b88106cce
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Lattice generator tests.
... there are bugs to be fixed
Former-commit-id: 2437fc3c1dd76ba5bbe83d082b036758c5ba8ba7
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2018-11-29 15:59:45 +02:00 |
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Marek Nečada
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ad431b63d8
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Copy ewaldshift2.c test to start testing teh new funs
Former-commit-id: d31a820f22444f9e1421c3f06ef6c91fa9b0be27
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2018-11-24 23:12:21 +00:00 |
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Marek Nečada
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ea2ec950c9
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Fix disastrous eta in hexlattice_ewald
Former-commit-id: bfe6f55c6abc193c8c1e9280524d25004fb75217
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2018-09-22 22:47:14 +03:00 |
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Marek Nečada
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a54bd6603d
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Testing Ewald self-interaction at K
Former-commit-id: d71bb8039c3c612d2795ab06f8eaad3932ffa05f
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2018-09-22 21:42:04 +03:00 |
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Marek Nečada
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5426d5064c
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yet some "real" tests
Former-commit-id: f09d2f26f3f36cf2838deaadccd69cce7e8f1906
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2018-09-19 07:17:04 +03:00 |
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Marek Nečada
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803f1525b4
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Ewald A, B coefficient calculator (for arrays).
Former-commit-id: ae5fffb48a91a70dfd89c8caa82914801250dcd3
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2018-09-19 03:12:35 +00:00 |
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Marek Nečada
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f660107925
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Ewald summation – stupid implementation of alternative lattice sums
Former-commit-id: de2830e9e5b65fd679fcf5fd1e8ec3e13dba116a
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2018-09-18 10:37:07 +00:00 |
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Marek Nečada
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169c091806
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Shifted lattices now consistent, TODO check overall shift sign and fix LR declarations
Former-commit-id: ff8a3a0b93447566a605bc7fe6ddbfe34dec3cd2
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2018-09-14 21:10:10 +00:00 |
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Marek Nečada
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182dfa84ca
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Ewald sum of shifted lattice test (not working, apparentlyg)
Former-commit-id: f7966c2fb9df37bb45c77b6107518930bb631943
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2018-09-14 18:15:01 +03:00 |
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Marek Nečada
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85fb772c40
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Testing shifted point ewald sums
Former-commit-id: 0951b2895e4b642aa9ae0365df0b1795fc7ed0b3
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2018-09-13 06:07:26 +03:00 |
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Marek Nečada
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a0da08b637
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Fix normalisation of test sigma0 factor. Ewald sum working now!
Former-commit-id: e65a370e83c68c6c3553f13312b9280a3413b200
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2018-09-13 05:32:57 +03:00 |
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Marek Nečada
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e204242817
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Fix branch selection in long-range ewald sum.
Now everything is consistent except for sigma0
Former-commit-id: 86132a0db0604ed8c56f725eb95c5b22a103b804
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2018-09-13 01:16:13 +03:00 |
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Marek Nečada
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0ea6aa8413
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Fix test ewalds.c for beta > k
Former-commit-id: 123391c39678970764aee603dc619d9d54ebc709
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2018-09-12 21:10:00 +03:00 |
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Marek Nečada
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3d83d174bd
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Fix points2d_rordered_frompoints last layer r;
dump lattices intests/ewalds.c
Former-commit-id: 1addca6a1c240310e86213c283df4162b2536b87
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2018-09-12 20:12:49 +03:00 |
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Marek Nečada
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5857ade9d1
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More test values for ewald.
Former-commit-id: a233c84404a48da48dec65189e3de5525954aa18
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2018-09-11 13:10:25 +03:00 |
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Marek Nečada
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70f1a0a67a
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Hypergeometric 2F2 for calculating lattice sum errors
Former-commit-id: eac72db084c3b3bd387115255590df4269aca76f
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2018-09-11 10:07:37 +03:00 |
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Marek Nečada
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84a2b7f64d
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Fix spherical harmonics for negative m in ewald.c.
Former-commit-id: 960dd721a009e2b2f82c986677c3faa65d36394c
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2018-09-10 15:28:41 +03:00 |
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Marek Nečada
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663a5915dd
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Print csphase in test output
Former-commit-id: 6cfd97014efd971a64f71c180f30260137a8e2f7
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2018-09-10 13:02:12 +03:00 |
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Marek Nečada
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0426524842
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konstantisace; dudopráce
Former-commit-id: a146fe83f9dbf17044cc723c325ba70230969e44
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2018-09-10 05:10:13 +00:00 |
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Marek Nečada
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bad8105c9b
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Fix legendre function indexing. Test pass for even m now.
Former-commit-id: 2bd5bfddc3eab30a0e1e7590d18f31bf5098d54e
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2018-09-07 20:11:50 +00:00 |
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Marek Nečada
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1fca413cab
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Catch underflows; fix some off-by-one errors. Some test values pass now.
Former-commit-id: 3add9f21ad6fee5d443fafc3a6b2c02f2f8b6524
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2018-09-07 17:46:07 +00:00 |
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Marek Nečada
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fd6380a085
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Found some memory-related bug
Former-commit-id: 684f9cbe9f7f8112aff5981215076182051c8235
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2018-09-06 16:17:28 +03:00 |
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Marek Nečada
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5357d53fc5
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Fix ewalds.c test output; n.b. the current long-range parts.
Former-commit-id: f51675842d53a2ba0c6c2821180c11fe60445257
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2018-09-06 15:00:38 +03:00 |
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Marek Nečada
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adc731029e
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More test params etc. (still wrong results)
Former-commit-id: 589f4a643ac318f384554b83318355289fdf827d
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2018-09-05 19:45:28 +00:00 |
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Marek Nečada
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d69bd91356
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Ewald test fixes.
Former-commit-id: e39e837ac508c89b771e6f96b1fb244f2b7b2e05
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2018-09-05 19:07:41 +00:00 |
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Marek Nečada
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b707f65d83
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Ewald sum first test compiles
Former-commit-id: bb63ffdade407900478c26f2e10bc0ee8efb5154
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2018-09-05 18:50:02 +00:00 |
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Marek Nečada
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e11f995b52
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Scalar m,n indexing to allow n = 0.
Former-commit-id: 4b6f2f3611a00e2019b54bfe73c407baafdd8355
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2018-09-05 12:39:02 +00:00 |
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Marek Nečada
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4d039b6031
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Malá illustrace effektivity řazení r-ek
Former-commit-id: 12578f504607542b500ce4287cb6341bdb119056
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2018-08-26 20:28:46 +00:00 |
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Marek Nečada
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e84483b2e8
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A stupid shift function for points2d_rordered_t
Former-commit-id: bbba5408081965d8550d78fed5b7569c5cff95b8
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2018-08-26 19:36:45 +00:00 |
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Marek Nečada
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60e1490d74
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"Annulus view" for points2d_rordered_t;
+prototypes for functions inspired by lattices2d.py (not implemented)
Former-commit-id: da46b26573e3fd23b3cb3e8a0fe20c6bc3dff3e6
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2018-08-26 16:30:47 +00:00 |
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Marek Nečada
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cddedad752
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hexagonal lattice generator (gives correct results,
but valgrind issues some warnings).
Former-commit-id: ea5ced6206d1a75dccb5e72ebb4775ca3d77bfc3
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2018-08-25 12:13:10 +03:00 |
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Marek Nečada
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bf9faf9783
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Triangular lattice gen test update
Former-commit-id: a38483904bab48ea62c4195a7adb1662f4256565
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2018-08-25 01:16:50 +03:00 |
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Marek Nečada
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74dc487732
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Fix test
Former-commit-id: c4fd55d8f4694271bf478e0eb6c4c25c472e6c49
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2018-08-24 08:07:48 +00:00 |
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Marek Nečada
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e6217bd363
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Triangular lattice generator
Former-commit-id: b3b2bdafacb2cc91b1ebb28ed48b1549451e528a
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2018-08-23 14:18:27 +03:00 |
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Marek Nečada
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2f6ab47d2e
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Mathematica check the incomplete gamma function results.
Former-commit-id: 0eaac1b86051acdffd08f2861f4470a9030d2eed
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2018-08-20 16:59:39 +03:00 |
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Marek Nečada
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7093ff3add
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fix incomplete gamma for negative x; tests
Former-commit-id: 688dc830c0b9396ceea7f503783f62d760ccf601
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2018-08-20 16:29:36 +03:00 |
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Marek Nečada
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f273a46a9a
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Incomplete gamma functions for complex second arguments (needed in
Ewald summation)
Former-commit-id: 409630d01d58f8f4e69dceb3cd59af22576acc41
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2018-08-20 15:25:08 +03:00 |