Commit Graph

846 Commits

Author SHA1 Message Date
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
Marek Nečada 7c0f285c23 Jdunakonferenci
Former-commit-id: e734bb63665d03b986a98e45f937979eacab58c4
2018-08-27 10:28:34 +03:00
Marek Nečada 758c37b2b2 Ewald summation LR part, stupid.
Former-commit-id: 9795ad00b41e83c30feb027853a13959d8b506ea
2018-08-27 09:45:11 +03:00
Marek Nečada 467c82c444 A switch safety default statement.
Former-commit-id: 83924f9b7186028b9775fab3e0f1b12ecbc309f0
2018-08-27 07:50:37 +03:00
Marek Nečada ee0086ccf5 Ewald sum prototypes
Former-commit-id: 967f344c65508e86373034e2a09932b5e1218d51
2018-08-27 07:50:00 +03:00
Marek Nečada cd937e73eb Rename macros for old "ewald-like" sums
Former-commit-id: 7ac883fff074a19f3418bf78179d7d7135f3fa41
2018-08-27 01:13:37 +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 91523005fb Shifted triangular lattices
Former-commit-id: 5d37f291890930d0b3ed6cbcec16ec6eba6077c6
2018-08-25 01:13:27 +03:00
Marek Nečada 74dc487732 Fix test
Former-commit-id: c4fd55d8f4694271bf478e0eb6c4c25c472e6c49
2018-08-24 08:07:48 +00:00
Marek Nečada 883926daac Triang lattice generation fixes; now finally working
Former-commit-id: 27a609231d8a262ebbf93e68f400c664480f5f06
2018-08-24 10:54:49 +03:00
Marek Nečada d9285c28dc Triang. lat. gen. fixes
Former-commit-id: f1bd8375c4a1e10aa922dfa922a18eaa22fe07ce
2018-08-23 14:33:03 +03:00
Marek Nečada e6217bd363 Triangular lattice generator
Former-commit-id: b3b2bdafacb2cc91b1ebb28ed48b1549451e528a
2018-08-23 14:18:27 +03:00
Marek Nečada ca454669d1 Dudom doopravdy
Former-commit-id: bc76e84f71750f47f07a3a08bf49044dc9f1ae70
2018-08-22 19:22:11 +03:00
Marek Nečada ec7edda67e Unfinished generation of equilateral triangular lattices (dudom).
Former-commit-id: 4cc4da2e9755c279aba0d14c296f76de2cbebd04
2018-08-22 17:14:07 +03:00
Marek Nečada 4e7bc364ac Lattice sum constants fators
Former-commit-id: 0337b5e459ad57ca81c4c903f1bc4446ec7e5566
2018-08-21 15:13:42 +00:00
Marek Nečada 78f0e56082 Shifted Fourier transform in the Ewald notes
Former-commit-id: 11eee4d35dc524692ba6077e7a2da6c1b636df7d
2018-08-21 10:36:45 +00:00
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
Marek Nečada 572a5bb4bd New random input data for integral tests
Former-commit-id: eb1c229e56956ec17f9bb23f1d8f49674d267656
2018-08-19 06:55:54 +00:00
Marek Nečada 2b0a16f56c Mathematica integration test
Former-commit-id: 810941fd93cdf9d26668f74f9e2e5941e5102201
2018-08-19 09:41:24 +03:00
Marek Nečada 3b89f6fbfc Integrals test input values
Former-commit-id: b11aa3dcc87bbccf77f3e4449c6d0ad6045f9bb4
2018-08-19 06:37:02 +00:00