90458af3be
Don't pass XYONLY flag when it's not XYONLY
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(Caused assertion failed.)
Former-commit-id: 9765414f6c91b114cd84562d5587e586e1e244b3
2020-06-01 16:37:12 +03:00
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
999dc7f72e
Move MIN,MAX,SQ macros to a common header
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Former-commit-id: 5f2598476b090ca3f9254325c1f69315182c8c30
2020-04-26 17:07:59 +03:00
c7c27c4731
Fix memory leaks; use error macros
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Former-commit-id: eee02afb23fe4c2be815c64be3a8bb589506a6e7
2020-02-04 16:55:07 +02:00
609b6e6265
Extract and inline translation matrix reordering procedure.
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Former-commit-id: 327e1ccf9efc26647896db5bbe1a1a4e4d034d3c
2020-01-23 16:16:41 +02:00
0a7bd72004
Minor translations refactoring.
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Former-commit-id: c4617e67be53861dc4080483f1457a6cbe31e2e9
2020-01-23 12:03:54 +02:00
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
c7f2e32ee4
Free unfinished PGens from Ewald sums.
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Also replace some bare `if (xxx) abort();` with
`QPMS_ENSURE_SUCCESS(xxx)`.
Former-commit-id: d4712292fe0f9fb397cf3a490131bcb37d542fa6
2019-10-01 11:29:15 +03:00
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
a20a5ac067
ewald translations legacy code removal
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Former-commit-id: da74041f5105d6b3a3f9fe3ddaa7306e973bd440
2019-08-19 10:55:45 +03:00
a5604bf0bc
Merge branch 'master' into translations_cleanup
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Former-commit-id: 80437d49a0bea655e3560aabc5a7b6dc7061aedc
2019-08-19 10:29:31 +03:00
e971aa0e79
Fix single translation coefficients.
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Former-commit-id: 1c045d994bb46ed16350d294bacc9203854cd2ea
2019-08-19 10:29:02 +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
0504f98bc0
Make the splitted setup work
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Former-commit-id: 9c8a7e4d1131c40ceb27a4b1a9c54d80c319394b
2019-08-10 08:08:16 +03:00
c6e666f4e6
Error on (temporarily) unsupported normalisations.
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Former-commit-id: b7ed7054cd4f717a430f9ef546f1d9967748edd7
2019-07-22 11:22:21 +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
76bc4827ca
Translation operators with the new qpms_normalisation_t
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Results seem consistent with the old test_vswf_translations.c
(they output is the same up to tiny rounding errors).
Not yet implemented for inverse complex or real spherical harmonics
based VSWFs.
Former-commit-id: 8052336a175cf191d8b90df90958885b97712319
2019-07-12 15:07:15 +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
6ee4518bb1
Complex Bessel functions using amos.
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Not working yet, probably because of unset machine constants in i2mach.f, d1mach.f.
Former-commit-id: 94a15b3bbbcb26b21533866c984076aeefcecb5e
2019-03-20 20:48:01 +02:00
12da9f3b5a
Various tests and macro conditions.
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Former-commit-id: ed964c6284d98ed315a442be48b2dab3d7685222
2019-03-13 16:18:47 +02:00
20af81440f
Fixes in vswf spec.
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Former-commit-id: 87e0dbd73de266801c5bed7e8d3e43aaf4a0ed0e
2019-03-10 13:52:12 +00:00
e265c01760
Scatsys full mode problem matrix; wrong result.
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Former-commit-id: d09e4210fa543068e0e6a7df80a1bef134e60ca7
2019-03-09 10:59:26 +00:00
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
0c55595d08
Implement LR part of 1D in 3D Ewald sum along z-axis; compiles, untested
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Former-commit-id: 2a9b972dc012401c08758ee768667dfd3a3882c4
2018-11-24 12:51:57 +00:00
cffe339c5d
Working on 1D ewald sums
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Former-commit-id: 957a1638d81f80032ee86bfd374004743f230767
2018-11-14 06:37:59 +00:00
8507b09332
Fix fatal typo in translations.c
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Former-commit-id: 54d8ff3b8cd8f443584bd567e8ba068539e5656f
2018-10-01 17:03:56 +03:00
12c92a6423
Fix singular term
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Former-commit-id: 33a368c7126d4a8dfa5bdebaae3e70badfd6c2f5
2018-09-19 10:23:18 +03:00
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
803f1525b4
Ewald A, B coefficient calculator (for arrays).
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Former-commit-id: ae5fffb48a91a70dfd89c8caa82914801250dcd3
2018-09-19 03:12:35 +00:00
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
4e7bc364ac
Lattice sum constants fators
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Former-commit-id: 0337b5e459ad57ca81c4c903f1bc4446ec7e5566
2018-08-21 15:13:42 +00:00
6314a21eb0
Note smash stacking bug
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Former-commit-id: 6b73fbac57463b6f391fb73dfd243692b2434690
2018-05-18 07:12:15 +03:00
a7e74d7bf4
Minor tweak
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Former-commit-id: 3e8bcfa06b17bd6defa0a60f0f394d9ef4cf14a8
2018-05-17 06:02:05 +03:00
1cc1793f57
Fix memory corruption, python package installability
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Former-commit-id: d9d89ff20b67132e8d88d55b206a8856a395f1f2
2018-05-15 14:37:05 +03:00
81803d16a4
Hexlattice ewald summation compiles
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Former-commit-id: 4bdbd08da64527e77926f66656ef1b0b81546cdb
2018-05-15 01:47:07 +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
1cf7014415
Making reserve in bessel buffers (TODO check the actual size needed later.)
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Former-commit-id: d062dbb2a6cda23678b4557ce510aa0426a2f73a
2018-05-13 07:02:18 +00:00
6a6a3853e1
Fix regression
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Former-commit-id: 89b21f29bdd06afcb3d49a8532d3a0c551f21a22
2018-05-13 00:15:02 +00:00
e9b97ba808
Translation coefficients now correctly account for csphase
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Former-commit-id: 13bf2de0847b57fe8723968e00000a4ea6bfd315
2018-05-12 07:03:34 +00:00
9bf0736dd4
Fixes in less used functions
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Former-commit-id: c90e785fd2f7a1672447d4d3136ce7c443dc1b8e
2018-05-11 19:13:02 +00:00
9e2ad963f4
Xu's antinormalisation (broken, though)
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Former-commit-id: 36ce5c8fdb1e63fe790cb40097f22b38fb2dff00
2018-05-09 08:51:41 +00:00
8f6181ced8
[IN PRO6RESS] Xu's antinormalisation
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Former-commit-id: 577e58118d7da93b927035b4e6e91c6c4cdab485
2018-05-08 15:39:12 +03:00
45edb30a62
Split Xu and None.
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Former-commit-id: 3a7198907df8d1cbcb41ad7f0923bc8757183d83
2018-05-07 03:46:55 +00:00
0b4044f267
Fix translation coefficient magnitude for unnormalized waves.
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N. B. this will lead to different numbers than in Xu's tables.
The normalizations "XU" and "NONE" will be hence different
Former-commit-id: 040a39c694e871b487523af73abbf3028ef81576
2018-05-06 21:29:02 +00:00
Marek Nečada