6009de6fa2
Evaluate scattered electric fields in 2d-periodic system.
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Former-commit-id: 36386215f9d330a3047cb9a294ccc1de55f2121f
2020-05-31 16:34:09 +03:00
28f4e7f3d2
Complexify wavenumber in (finite) translation operators.
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Former-commit-id: f84e1588cdda916d8feda6d807c12bca69512e5f
2019-11-06 18:13:50 +02:00
84acb1ada2
Allow to select only either of long/short range Ewald sum parts
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(cherry picked from commit 97b7782291380193835c23a4f0ea04ff5f44273e [formerly 41b1a76d5ed571b507abc0515b3cba60e8c0ccca])
Former-commit-id: 4d51186e653babfdc84fc45a4ab70a3ffdc02eee
2019-11-04 09:38:23 +02:00
67f93e461c
Ewald translation calculator function using base specs.
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Former-commit-id: d49880caa280cc089fa688d0cdeccb95db7cb64b
2019-09-23 08:59:18 +03:00
20fac6036f
Complex wave number for ewald sum (failing) + unit test.
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Former-commit-id: a6c5e566028602ecd1047bc0b44677a4eeae3046
2019-08-19 15:10:39 +03:00
9ea487df84
translations.c return accidentally deleted function,
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remove more legacy stuff
Former-commit-id: 6bb2033234a893e85a0242c10156a700bd2d3ceb
2019-08-19 09:29:14 +03:00
8b9c5a794c
translations legacy code removal
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Former-commit-id: 98e883f9c7586208623acca05585f747dc57f911
2019-08-19 08:01:59 +03:00
52039f5cbb
ss build translation matrix: enable other Bessel funcs.
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Former-commit-id: 66d4993430322b7de00a408406b89972b7dd7c48
2019-07-21 21:14:11 +03:00
f239ae0afe
Start doxygenisation of translations.h
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Former-commit-id: 3b4c78f92020412ceb57b0424a95431cff4ade4d
2019-07-11 21:51:06 +03:00
bf04cb32c0
Fix some earlier ewald32->ewald3 renames; disable some legacy code.
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Former-commit-id: 6358a491f1965108a2747a9f48054a0022bcadf6
2019-04-03 16:41:10 +03:00
c2bdb09f7d
Translation coefficients with uvswfi
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Former-commit-id: fa02700e9b2dd10a85e1d15c533448f63efb9b93
2019-03-09 07:39:11 +00:00
665ad09dbb
General 2D vector translation coefficient app.
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Results seem consistent with the prior triangular lattice code
Former-commit-id: 99e2aec5d0662c46c2aaa5e4496033ddbb506042
2018-12-12 12:03:30 +02:00
cffe339c5d
Working on 1D ewald sums
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Former-commit-id: 957a1638d81f80032ee86bfd374004743f230767
2018-11-14 06:37:59 +00:00
1f7ac7c1c1
New hexlattice_ewald.c with real ewald sum
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Former-commit-id: cb398312fcb1d78f39cc374e3171e216d7604f90
2018-09-19 09:16:38 +03:00
6a58a89628
Fix function identifier in header
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Former-commit-id: 5b0aea4345302a9dab3acae58c67962553d95251
2018-09-19 03:17:45 +00:00
803f1525b4
Ewald A, B coefficient calculator (for arrays).
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Former-commit-id: ae5fffb48a91a70dfd89c8caa82914801250dcd3
2018-09-19 03:12:35 +00:00
fb7b84e066
Note about argument order in translations.h
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Former-commit-id: 38214dbf55ad1a4cb6b168d8aad9422f000a8cf0
2018-09-03 19:49:33 +03:00
83253bfc0c
Dudom
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Former-commit-id: ce1f24b4b792b797985113d2c76f2191847c91ac
2018-09-02 06:19:50 +03:00
cd937e73eb
Rename macros for old "ewald-like" sums
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Former-commit-id: 7ac883fff074a19f3418bf78179d7d7135f3fa41
2018-08-27 01:13:37 +00:00
41366c175d
Translation operators long range part fourier transform
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Former-commit-id: 7c5e6f557f3334f42e0b3bd955aafdefa775e863
2018-05-14 17:15:12 +00:00
8bf9a1c54d
Fix besselbuf sizes, start implementing short-range parts.
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Former-commit-id: 7858c87377afe9e6484f6bd906d2fabfb9953945
2018-05-14 10:02:15 +03:00
5e45afad38
indent
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Former-commit-id: a56647c77be3363a71248e7ade21dd52b1d515a8
2018-05-06 19:13:10 +00:00
d5f47c1844
generalise translations; does not give right values yety
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Former-commit-id: 89262c325c2c2b619d1b5b7b7fd70ef3d02b0c41
2018-02-08 05:01:41 +02:00
de45a9e38c
reorganisation of the code
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Former-commit-id: 2efe6a07fa27aa2a159dfa83959e9580b3f53809
2018-02-07 15:39:41 +02:00
2a7015b80b
Rozbil jsem to, jdu domů.
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Former-commit-id: 77490824d9a8f975ec4ebe98d8cfa104093884e4
2018-01-30 01:09:48 +02:00
6ef1adb60f
Header cleanup, konvence
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Former-commit-id: 8920ff072be831d081599e0237f4e6a39b3ec659
2017-12-17 16:44:45 +00:00
55d618143b
separate C header file for types
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Former-commit-id: 0c9797b04726c1d027a1eca96a5a7db3231403fc
2017-12-17 17:02:58 +02:00
205c1316f3
Fix python header include etc
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Former-commit-id: f14e9673df8781be76d86df81394aacee7f557db
2017-05-03 08:43:29 +03:00
019304dcb4
Rewrite to C (still crashes)
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Former-commit-id: 06dd608b73678c9974d144b6467c94c5d0a9f45b
2017-05-03 05:45:14 +03:00
2d88a1ef0d
Whole translation matrix: it compiles; untested
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Former-commit-id: 1465a1385a2f318148d7b3a21cbbf2c0391a13df
2017-05-02 00:18:01 +03:00
796c7d7289
qpms.trans_calculator.get_AB working
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(translations.c needs cleanup, remove duplicate code)
Former-commit-id: e99463b00456030384bf85fd3f782f47d2a44f5b
2017-04-26 14:44:16 +03:00
c41c0d80ff
The calculator module now works in python
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Former-commit-id: 928dc98f6960bd53317a861c2787e197dcb87c88
2017-04-26 14:12:29 +03:00
816771be8d
Computing translation coefficients with precalculated multipliers now
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working
Former-commit-id: 7a7b8fd403f1624661a198119080937193f4a8c7
2017-04-25 22:14:41 +03:00
c44a69c182
Continue writing translation coeff calculator object, etc.
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- Removed unnecessary continue in qpms_trans_single_B_Taylor (it
was there before previously incorrect calculation of q_max),
- for the same reason, the functions no longer crash for
certain indices, so the old tests now pass without artificial
constraints on the indices.
Former-commit-id: 0047fe18596ea006e7a2defb192787572b2a7fc2
2017-04-20 16:25:28 +03:00
da193c1450
something already works
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Former-commit-id: 9b1cfe39ae1453d26db40ad36d649b820d091ee4
2017-04-19 17:43:24 +03:00
22dd5ef874
C implementation of the B translation coefficient.
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Former-commit-id: f7c8930de88c1d62ac99e29e9adda4ca78aa216e
2017-04-13 11:29:38 +03:00
34940fc7e9
Koefficient A a testy. Kompiluje, většinou funguje, někdy nan
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Former-commit-id: 3303493088dc8edca027fb93d49d62166e71544e
2017-04-12 14:27:22 +03:00
Marek Nečada
Marek Nečada