Commit Graph

70 Commits

Author SHA1 Message Date
Marek Nečada 5f3759bdb3 ss matrix projections and unpacking (Broken)
Former-commit-id: 58ed4c05f8b042feb896d5dd49f5d3a5616e979f
2019-03-08 13:39:37 +00:00
Marek Nečada fd13756b86 ss vector packing and unpacking fixed and cython-wrapped.
Former-commit-id: ab1002b4c7b6fa4b7c14520d689cd7cd030b84e0
2019-03-08 11:10:33 +00:00
Marek Nečada a4b0022305 scatsystem.h new prototype drafts and misc.
Former-commit-id: 954f4f82f5fc3932425b696b05dcab88a5566479
2019-03-07 07:10:43 +00:00
Marek Nečada 328d22de89 Rename ewald3_constants, move legacy code
Former-commit-id: e83dcfa532f7b8d7345103752aca924a56ad7138
2018-12-21 19:31:45 +00:00
Marek Nečada 70af55649e New generation ewald sum tests for various geometries – results consistent.
Former-commit-id: 8228a0f15c3ca03076b7205f64892234c5c6bd5b
2018-12-11 22:59:55 +00:00
Marek Nečada 4695792772 Test of the new api – results disagree with the old one.
Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
2018-12-11 11:36:12 +00:00
Marek Nečada 8ce2956911 Dudom; towards general 2D ewald sums
Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
2018-12-10 18:47:27 +02:00
Marek Nečada 2fd17cc697 test_latticegenxyweb.c fix compilation command, add test case.
Former-commit-id: 08b07d41cd6819ccb272cf3310467e806da9f6fe
2018-12-10 14:43:11 +02:00
Marek Nečada 47cd2b8c59 Latticegen xyWeb, slightly tested as well.
Former-commit-id: 1a51ed4080f5a17b797b27fb2425052beacfb687
2018-12-07 23:11:08 +00:00
Marek Nečada 1b24794baa Refactoring lattice generator API (dimensionality generalisation)
Former-commit-id: 3eb6623ed298bf1e2a458d15c237e83b3b3cf70d
2018-12-06 22:30:34 +00:00
Marek Nečada 530270b5af lattices2d.c implement finding the "base vector hexagon" inscribed sphere radius
Former-commit-id: 075a19b07a8066d31378990470a90c4a7e8689ce
2018-12-06 20:42:11 +00:00
Marek Nečada 45eadd13db fix z-axis latticegen
Former-commit-id: ab81c5470a3e8831f3ca38dbed54cf7c5d04ce90
2018-11-29 16:19:09 +02:00
Marek Nečada 6b88106cce Lattice generator tests.
... there are bugs to be fixed


Former-commit-id: 2437fc3c1dd76ba5bbe83d082b036758c5ba8ba7
2018-11-29 15:59:45 +02:00
Marek Nečada ad431b63d8 Copy ewaldshift2.c test to start testing teh new funs
Former-commit-id: d31a820f22444f9e1421c3f06ef6c91fa9b0be27
2018-11-24 23:12:21 +00:00
Marek Nečada ea2ec950c9 Fix disastrous eta in hexlattice_ewald
Former-commit-id: bfe6f55c6abc193c8c1e9280524d25004fb75217
2018-09-22 22:47:14 +03:00
Marek Nečada a54bd6603d Testing Ewald self-interaction at K
Former-commit-id: d71bb8039c3c612d2795ab06f8eaad3932ffa05f
2018-09-22 21:42:04 +03:00
Marek Nečada 5426d5064c yet some "real" tests
Former-commit-id: f09d2f26f3f36cf2838deaadccd69cce7e8f1906
2018-09-19 07:17:04 +03:00
Marek Nečada 803f1525b4 Ewald A, B coefficient calculator (for arrays).
Former-commit-id: ae5fffb48a91a70dfd89c8caa82914801250dcd3
2018-09-19 03:12:35 +00:00
Marek Nečada f660107925 Ewald summation – stupid implementation of alternative lattice sums
Former-commit-id: de2830e9e5b65fd679fcf5fd1e8ec3e13dba116a
2018-09-18 10:37:07 +00:00
Marek Nečada 169c091806 Shifted lattices now consistent, TODO check overall shift sign and fix LR declarations
Former-commit-id: ff8a3a0b93447566a605bc7fe6ddbfe34dec3cd2
2018-09-14 21:10:10 +00:00
Marek Nečada 182dfa84ca Ewald sum of shifted lattice test (not working, apparentlyg)
Former-commit-id: f7966c2fb9df37bb45c77b6107518930bb631943
2018-09-14 18:15:01 +03:00
Marek Nečada 85fb772c40 Testing shifted point ewald sums
Former-commit-id: 0951b2895e4b642aa9ae0365df0b1795fc7ed0b3
2018-09-13 06:07:26 +03:00
Marek Nečada a0da08b637 Fix normalisation of test sigma0 factor. Ewald sum working now!
Former-commit-id: e65a370e83c68c6c3553f13312b9280a3413b200
2018-09-13 05:32:57 +03:00
Marek Nečada e204242817 Fix branch selection in long-range ewald sum.
Now everything is consistent except for sigma0


Former-commit-id: 86132a0db0604ed8c56f725eb95c5b22a103b804
2018-09-13 01:16:13 +03:00
Marek Nečada 0ea6aa8413 Fix test ewalds.c for beta > k
Former-commit-id: 123391c39678970764aee603dc619d9d54ebc709
2018-09-12 21:10:00 +03:00
Marek Nečada 3d83d174bd Fix points2d_rordered_frompoints last layer r;
dump lattices intests/ewalds.c


Former-commit-id: 1addca6a1c240310e86213c283df4162b2536b87
2018-09-12 20:12:49 +03:00
Marek Nečada 5857ade9d1 More test values for ewald.
Former-commit-id: a233c84404a48da48dec65189e3de5525954aa18
2018-09-11 13:10:25 +03:00
Marek Nečada 70f1a0a67a Hypergeometric 2F2 for calculating lattice sum errors
Former-commit-id: eac72db084c3b3bd387115255590df4269aca76f
2018-09-11 10:07:37 +03:00
Marek Nečada 84a2b7f64d Fix spherical harmonics for negative m in ewald.c.
Former-commit-id: 960dd721a009e2b2f82c986677c3faa65d36394c
2018-09-10 15:28:41 +03:00
Marek Nečada 663a5915dd Print csphase in test output
Former-commit-id: 6cfd97014efd971a64f71c180f30260137a8e2f7
2018-09-10 13:02:12 +03:00
Marek Nečada 0426524842 konstantisace; dudopráce
Former-commit-id: a146fe83f9dbf17044cc723c325ba70230969e44
2018-09-10 05:10:13 +00:00
Marek Nečada bad8105c9b Fix legendre function indexing. Test pass for even m now.
Former-commit-id: 2bd5bfddc3eab30a0e1e7590d18f31bf5098d54e
2018-09-07 20:11:50 +00:00
Marek Nečada 1fca413cab Catch underflows; fix some off-by-one errors. Some test values pass now.
Former-commit-id: 3add9f21ad6fee5d443fafc3a6b2c02f2f8b6524
2018-09-07 17:46:07 +00:00
Marek Nečada fd6380a085 Found some memory-related bug
Former-commit-id: 684f9cbe9f7f8112aff5981215076182051c8235
2018-09-06 16:17:28 +03:00
Marek Nečada 5357d53fc5 Fix ewalds.c test output; n.b. the current long-range parts.
Former-commit-id: f51675842d53a2ba0c6c2821180c11fe60445257
2018-09-06 15:00:38 +03:00
Marek Nečada adc731029e More test params etc. (still wrong results)
Former-commit-id: 589f4a643ac318f384554b83318355289fdf827d
2018-09-05 19:45:28 +00:00
Marek Nečada d69bd91356 Ewald test fixes.
Former-commit-id: e39e837ac508c89b771e6f96b1fb244f2b7b2e05
2018-09-05 19:07:41 +00:00
Marek Nečada b707f65d83 Ewald sum first test compiles
Former-commit-id: bb63ffdade407900478c26f2e10bc0ee8efb5154
2018-09-05 18:50:02 +00:00
Marek Nečada e11f995b52 Scalar m,n indexing to allow n = 0.
Former-commit-id: 4b6f2f3611a00e2019b54bfe73c407baafdd8355
2018-09-05 12:39:02 +00:00
Marek Nečada 4d039b6031 Malá illustrace effektivity řazení r-ek
Former-commit-id: 12578f504607542b500ce4287cb6341bdb119056
2018-08-26 20:28:46 +00:00
Marek Nečada e84483b2e8 A stupid shift function for points2d_rordered_t
Former-commit-id: bbba5408081965d8550d78fed5b7569c5cff95b8
2018-08-26 19:36:45 +00:00
Marek Nečada 60e1490d74 "Annulus view" for points2d_rordered_t;
+prototypes for functions inspired by lattices2d.py (not implemented)


Former-commit-id: da46b26573e3fd23b3cb3e8a0fe20c6bc3dff3e6
2018-08-26 16:30:47 +00:00
Marek Nečada cddedad752 hexagonal lattice generator (gives correct results,
but valgrind issues some warnings).


Former-commit-id: ea5ced6206d1a75dccb5e72ebb4775ca3d77bfc3
2018-08-25 12:13:10 +03:00
Marek Nečada bf9faf9783 Triangular lattice gen test update
Former-commit-id: a38483904bab48ea62c4195a7adb1662f4256565
2018-08-25 01:16:50 +03:00
Marek Nečada 74dc487732 Fix test
Former-commit-id: c4fd55d8f4694271bf478e0eb6c4c25c472e6c49
2018-08-24 08:07:48 +00:00
Marek Nečada e6217bd363 Triangular lattice generator
Former-commit-id: b3b2bdafacb2cc91b1ebb28ed48b1549451e528a
2018-08-23 14:18:27 +03:00
Marek Nečada 2f6ab47d2e Mathematica check the incomplete gamma function results.
Former-commit-id: 0eaac1b86051acdffd08f2861f4470a9030d2eed
2018-08-20 16:59:39 +03:00
Marek Nečada 7093ff3add fix incomplete gamma for negative x; tests
Former-commit-id: 688dc830c0b9396ceea7f503783f62d760ccf601
2018-08-20 16:29:36 +03:00
Marek Nečada f273a46a9a Incomplete gamma functions for complex second arguments (needed in
Ewald summation)


Former-commit-id: 409630d01d58f8f4e69dceb3cd59af22576acc41
2018-08-20 15:25:08 +03:00
Marek Nečada 5b1c1a2b27 testy kvadratur - řídící makra
Former-commit-id: f45885c614269b701c3ef4939fd00af6e3088400
2018-08-19 10:55:48 +00:00