Marek Nečada
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726e5615af
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Wdata python processing and loading
Former-commit-id: 7c93e51efc4df0410e34c1a1770192581bf17190
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2018-09-19 19:23:10 +03:00 |
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Marek Nečada
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2b384a48bf
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Fix output formatting
Former-commit-id: 46d0fc02ccb211377982508a6618af9cc0882882
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2018-09-19 18:41:35 +03:00 |
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Marek Nečada
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f45b11928e
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Hexlattice ewald macro option to read k vectors from stdin
Former-commit-id: d0d48d789344b52a272540283bc142f4186aae1b
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2018-09-19 12:41:23 +03:00 |
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Marek Nečada
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12c92a6423
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Fix singular term
Former-commit-id: 33a368c7126d4a8dfa5bdebaae3e70badfd6c2f5
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2018-09-19 10:23:18 +03:00 |
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Marek Nečada
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fa1cee6c17
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Alternative omega input
Former-commit-id: 989c292b09077cec1acd590e5b4ca914352925d2
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2018-09-19 09:44:41 +03:00 |
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Marek Nečada
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1cbaf2d993
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Deanonymise struct types
Former-commit-id: 1df0bbb2bb903cf28e5e5f4a890bda4f9e351182
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2018-09-19 09:17:04 +03:00 |
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Marek Nečada
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1f7ac7c1c1
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New hexlattice_ewald.c with real ewald sum
Former-commit-id: cb398312fcb1d78f39cc374e3171e216d7604f90
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2018-09-19 09:16:38 +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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6a58a89628
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Fix function identifier in header
Former-commit-id: 5b0aea4345302a9dab3acae58c67962553d95251
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2018-09-19 03:17:45 +00:00 |
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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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68c1bf711a
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ewald.c: type qualifiers
Former-commit-id: d1436642545f21bf3bf4a74f4365ece45b3a5c7d
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2018-09-15 18:32:49 +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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2388ed6c99
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More notes on error bounds.
Former-commit-id: 9da122d292066a6f6f95bddd0a65541aad5ff736
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2018-09-11 12:44:15 +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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417464122d
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Meze; duspát
Former-commit-id: 1021ca930f01b4a19a18d1f33add25f55d60adbf
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2018-09-10 22:01:26 +00:00 |
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Marek Nečada
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9b3632d5a0
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Sum upper estimates
Former-commit-id: 8644505403873e1db6c01f106e5d889da8981c62
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2018-09-10 20:01:49 +00:00 |
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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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fcf836e62e
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[ewald.c] Fix malloc size
Former-commit-id: a2da5e820d4835e1cf91ab308a63f0aedd431789
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2018-09-07 12:39:52 +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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dc80d64e5b
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Fix incomplete gamma error negative sign
Former-commit-id: 427aed40f46b9384a310e801b5d26ca13c73eba9
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2018-09-06 12:09:25 +03:00 |
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Marek Nečada
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1cd4733e85
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Fix ewald32_sigma0()
Former-commit-id: 969764c516c0e0e8cc928e18447eb5327791d5bc
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2018-09-06 11:52:54 +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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16ce3a6ba8
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Sigma0 ready, it's time for writing some tests.
Former-commit-id: 956254dcd4c337374d945465ff228fc40595fc3e
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2018-09-05 11:09:22 +00:00 |
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Marek Nečada
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03ab9755a5
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ewald.c compiles
Former-commit-id: 7bcd240f3d9b5aba233550e4242736e700f96c35
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2018-09-05 07:58:13 +00:00 |
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Marek Nečada
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858e997981
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Ewald short-range part etc.
Former-commit-id: 181d2da97f80dfcbe942d27819d831895a2df263
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2018-09-05 09:07:03 +03:00 |
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Marek Nečada
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f3a0ae6283
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Small addition in ewald notes on the sign of m.
Former-commit-id: 7034142a9d9fd4fd0de272bb30f816385ee31183
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2018-09-03 20:56:27 +03:00 |
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Marek Nečada
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fb7b84e066
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Note about argument order in translations.h
Former-commit-id: 38214dbf55ad1a4cb6b168d8aad9422f000a8cf0
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2018-09-03 19:49:33 +03:00 |
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Marek Nečada
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08f7590f60
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Some notes about ewald sums in [LT]
Former-commit-id: 96d54a76ac45b5b17e88d41361318ff3ca1cec5c
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2018-09-03 11:07:17 +03:00 |
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Marek Nečada
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83253bfc0c
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Dudom
Former-commit-id: ce1f24b4b792b797985113d2c76f2191847c91ac
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2018-09-02 06:19:50 +03:00 |
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Marek Nečada
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6c09121a5d
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SR ewald sum in progress
Former-commit-id: 927486c4e73f5d60dd1f3c94ff5b4878506a5e17
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2018-08-27 11:39:29 +00:00 |
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Marek Nečada
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7c0f285c23
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Jdunakonferenci
Former-commit-id: e734bb63665d03b986a98e45f937979eacab58c4
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2018-08-27 10:28:34 +03:00 |
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Marek Nečada
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758c37b2b2
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Ewald summation LR part, stupid.
Former-commit-id: 9795ad00b41e83c30feb027853a13959d8b506ea
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2018-08-27 09:45:11 +03:00 |
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Marek Nečada
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467c82c444
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A switch safety default statement.
Former-commit-id: 83924f9b7186028b9775fab3e0f1b12ecbc309f0
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2018-08-27 07:50:37 +03:00 |
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Marek Nečada
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ee0086ccf5
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Ewald sum prototypes
Former-commit-id: 967f344c65508e86373034e2a09932b5e1218d51
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2018-08-27 07:50:00 +03:00 |