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 |
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Marek Nečada
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cd937e73eb
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Rename macros for old "ewald-like" sums
Former-commit-id: 7ac883fff074a19f3418bf78179d7d7135f3fa41
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2018-08-27 01:13:37 +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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91523005fb
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Shifted triangular lattices
Former-commit-id: 5d37f291890930d0b3ed6cbcec16ec6eba6077c6
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2018-08-25 01:13:27 +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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883926daac
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Triang lattice generation fixes; now finally working
Former-commit-id: 27a609231d8a262ebbf93e68f400c664480f5f06
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2018-08-24 10:54:49 +03:00 |
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Marek Nečada
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d9285c28dc
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Triang. lat. gen. fixes
Former-commit-id: f1bd8375c4a1e10aa922dfa922a18eaa22fe07ce
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2018-08-23 14:33:03 +03:00 |
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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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ca454669d1
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Dudom doopravdy
Former-commit-id: bc76e84f71750f47f07a3a08bf49044dc9f1ae70
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2018-08-22 19:22:11 +03:00 |
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Marek Nečada
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ec7edda67e
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Unfinished generation of equilateral triangular lattices (dudom).
Former-commit-id: 4cc4da2e9755c279aba0d14c296f76de2cbebd04
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2018-08-22 17:14:07 +03:00 |
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Marek Nečada
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4e7bc364ac
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Lattice sum constants fators
Former-commit-id: 0337b5e459ad57ca81c4c903f1bc4446ec7e5566
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2018-08-21 15:13:42 +00:00 |
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Marek Nečada
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78f0e56082
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Shifted Fourier transform in the Ewald notes
Former-commit-id: 11eee4d35dc524692ba6077e7a2da6c1b636df7d
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2018-08-21 10:36:45 +00:00 |
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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 |
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Marek Nečada
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5b1c1a2b27
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testy kvadratur - řídící makra
Former-commit-id: f45885c614269b701c3ef4939fd00af6e3088400
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2018-08-19 10:55:48 +00:00 |
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Marek Nečada
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572a5bb4bd
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New random input data for integral tests
Former-commit-id: eb1c229e56956ec17f9bb23f1d8f49674d267656
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2018-08-19 06:55:54 +00:00 |
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Marek Nečada
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2b0a16f56c
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Mathematica integration test
Former-commit-id: 810941fd93cdf9d26668f74f9e2e5941e5102201
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2018-08-19 09:41:24 +03:00 |
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Marek Nečada
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3b89f6fbfc
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Integrals test input values
Former-commit-id: b11aa3dcc87bbccf77f3e4449c6d0ad6045f9bb4
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2018-08-19 06:37:02 +00:00 |
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Marek Nečada
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dd95de97f2
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Test direct quadrature of the sigma2 integral in Ewald sums. C
Former-commit-id: 50b7bf83971c9693b59256e6f02b99acb2e84581
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2018-08-18 08:50:04 +00:00 |
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Marek Nečada
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8ca7671092
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Notes: how does the l-cutoff affect absorption?
Former-commit-id: 059c1f8a7aa29f19e2febe54d360ab045782603b
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2018-08-12 20:54:14 +00:00 |
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Marek Nečada
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9e30722756
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Permutation group homomorphism – sympy/numpy versio
Former-commit-id: 9fbc18dc9d2e4f22a5450e8e2aca799da45f5698
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2018-08-08 22:55:07 +03:00 |
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Marek Nečada
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6314a21eb0
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Note smash stacking bug
Former-commit-id: 6b73fbac57463b6f391fb73dfd243692b2434690
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2018-05-18 07:12:15 +03:00 |
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Marek Nečada
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fb78c7fa48
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Check argc
Former-commit-id: 11ffbe17d94708b8755f3a228040e723c987b248
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2018-05-17 23:12:52 +00:00 |
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Marek Nečada
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c4a6841973
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Fix filename
Former-commit-id: cbea92bd158077948efb2a8ec933e01fd4132822
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2018-05-18 01:59:13 +03:00 |