Marek Nečada
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8ce2956911
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Dudom; towards general 2D ewald sums
Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
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2018-12-10 18:47:27 +02:00 |
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Marek Nečada
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0c55595d08
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Implement LR part of 1D in 3D Ewald sum along z-axis; compiles, untested
Former-commit-id: 2a9b972dc012401c08758ee768667dfd3a3882c4
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2018-11-24 12:51:57 +00:00 |
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Marek Nečada
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de316bdfb1
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Forgotten header file commit.
Former-commit-id: 68c61076080110267e3ee7cd5cfaab68313ccf3f
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2018-11-21 19:42:17 +00:00 |
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Marek Nečada
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11f380170a
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Half-implemented the general short-range part of ewald sum in 3D,
unchecked, untested, dudom.
Former-commit-id: b3551114b8c7136e378feb6dc78cb575a5bfc162
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2018-11-21 19:49:07 +02:00 |
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Marek Nečada
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c00855a1e6
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dudom
Former-commit-id: 9584e40968c45c3acc25e90b51d28a1bb28b8f0c
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2018-11-14 18:36:15 +02:00 |
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Marek Nečada
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cffe339c5d
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Working on 1D ewald sums
Former-commit-id: 957a1638d81f80032ee86bfd374004743f230767
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2018-11-14 06:37:59 +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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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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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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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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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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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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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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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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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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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 |