Commit Graph

422 Commits

Author SHA1 Message Date
Marek Nečada a54bd6603d Testing Ewald self-interaction at K
Former-commit-id: d71bb8039c3c612d2795ab06f8eaad3932ffa05f
2018-09-22 21:42:04 +03:00
Marek Nečada 3236c1e4b7 Irrep generating function to a module (end of ipynb copy-pasting)
Former-commit-id: b98580074f2d00ff5ae2356e08b9ab189cd567ed
2018-09-22 04:29:30 +03:00
Marek Nečada dba2b9d104 Fix hexlattice ewald kin option
Former-commit-id: 306c547053b53c594029142095ff3649380e7ab0
2018-09-19 22:02:20 +03:00
Marek Nečada e5412da897 Fix W data processing
Former-commit-id: e2884d0702f8fc5bd5e6d8c238cb60d13386a515
2018-09-19 20:48:28 +03:00
Marek Nečada 726e5615af Wdata python processing and loading
Former-commit-id: 7c93e51efc4df0410e34c1a1770192581bf17190
2018-09-19 19:23:10 +03:00
Marek Nečada 2b384a48bf Fix output formatting
Former-commit-id: 46d0fc02ccb211377982508a6618af9cc0882882
2018-09-19 18:41:35 +03:00
Marek Nečada f45b11928e Hexlattice ewald macro option to read k vectors from stdin
Former-commit-id: d0d48d789344b52a272540283bc142f4186aae1b
2018-09-19 12:41:23 +03:00
Marek Nečada 12c92a6423 Fix singular term
Former-commit-id: 33a368c7126d4a8dfa5bdebaae3e70badfd6c2f5
2018-09-19 10:23:18 +03:00
Marek Nečada fa1cee6c17 Alternative omega input
Former-commit-id: 989c292b09077cec1acd590e5b4ca914352925d2
2018-09-19 09:44:41 +03:00
Marek Nečada 1cbaf2d993 Deanonymise struct types
Former-commit-id: 1df0bbb2bb903cf28e5e5f4a890bda4f9e351182
2018-09-19 09:17:04 +03:00
Marek Nečada 1f7ac7c1c1 New hexlattice_ewald.c with real ewald sum
Former-commit-id: cb398312fcb1d78f39cc374e3171e216d7604f90
2018-09-19 09:16:38 +03:00
Marek Nečada 5426d5064c yet some "real" tests
Former-commit-id: f09d2f26f3f36cf2838deaadccd69cce7e8f1906
2018-09-19 07:17:04 +03:00
Marek Nečada 6a58a89628 Fix function identifier in header
Former-commit-id: 5b0aea4345302a9dab3acae58c67962553d95251
2018-09-19 03:17:45 +00:00
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 68c1bf711a ewald.c: type qualifiers
Former-commit-id: d1436642545f21bf3bf4a74f4365ece45b3a5c7d
2018-09-15 18:32:49 +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 2388ed6c99 More notes on error bounds.
Former-commit-id: 9da122d292066a6f6f95bddd0a65541aad5ff736
2018-09-11 12:44:15 +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 417464122d Meze; duspát
Former-commit-id: 1021ca930f01b4a19a18d1f33add25f55d60adbf
2018-09-10 22:01:26 +00:00
Marek Nečada 9b3632d5a0 Sum upper estimates
Former-commit-id: 8644505403873e1db6c01f106e5d889da8981c62
2018-09-10 20:01:49 +00:00
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 fcf836e62e [ewald.c] Fix malloc size
Former-commit-id: a2da5e820d4835e1cf91ab308a63f0aedd431789
2018-09-07 12:39:52 +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 dc80d64e5b Fix incomplete gamma error negative sign
Former-commit-id: 427aed40f46b9384a310e801b5d26ca13c73eba9
2018-09-06 12:09:25 +03:00
Marek Nečada 1cd4733e85 Fix ewald32_sigma0()
Former-commit-id: 969764c516c0e0e8cc928e18447eb5327791d5bc
2018-09-06 11:52:54 +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 16ce3a6ba8 Sigma0 ready, it's time for writing some tests.
Former-commit-id: 956254dcd4c337374d945465ff228fc40595fc3e
2018-09-05 11:09:22 +00:00
Marek Nečada 03ab9755a5 ewald.c compiles
Former-commit-id: 7bcd240f3d9b5aba233550e4242736e700f96c35
2018-09-05 07:58:13 +00:00
Marek Nečada 858e997981 Ewald short-range part etc.
Former-commit-id: 181d2da97f80dfcbe942d27819d831895a2df263
2018-09-05 09:07:03 +03:00
Marek Nečada f3a0ae6283 Small addition in ewald notes on the sign of m.
Former-commit-id: 7034142a9d9fd4fd0de272bb30f816385ee31183
2018-09-03 20:56:27 +03:00
Marek Nečada fb7b84e066 Note about argument order in translations.h
Former-commit-id: 38214dbf55ad1a4cb6b168d8aad9422f000a8cf0
2018-09-03 19:49:33 +03:00
Marek Nečada 08f7590f60 Some notes about ewald sums in [LT]
Former-commit-id: 96d54a76ac45b5b17e88d41361318ff3ca1cec5c
2018-09-03 11:07:17 +03:00
Marek Nečada 83253bfc0c Dudom
Former-commit-id: ce1f24b4b792b797985113d2c76f2191847c91ac
2018-09-02 06:19:50 +03:00
Marek Nečada 6c09121a5d SR ewald sum in progress
Former-commit-id: 927486c4e73f5d60dd1f3c94ff5b4878506a5e17
2018-08-27 11:39:29 +00:00