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1158 Commits

Author SHA1 Message Date
Marek Nečada 38fca209ef Some features to enable ScatteringSystem reconstruction 2020-07-03 23:04:53 +03:00
Marek Nečada 24b5371e18 Remove erroneus "assert" 2020-07-03 20:08:49 +03:00
Marek Nečada 840744ec97 Provide access to more information in ScatteringSystem 2020-07-03 19:11:06 +03:00
Marek Nečada 38a4dbfcd7 Set compiler/linker options to make cython parallelisation actually work. 2020-07-03 15:10:15 +03:00
Marek Nečada 17824b062e Attempt to parallelize scattered_E cython methods. 2020-07-03 14:20:07 +03:00
Marek Nečada 1328077490 Ewald sum optimisation 
Avoiding repeated cpow() calls yields more than 5x speedup
in the off-plane case.
 2020-07-03 11:46:34 +03:00
Marek Nečada f7883a713b Docs: Add overview of CLI utilities; optimisation TODO 2020-07-02 22:49:12 +03:00
Marek Nečada 93118cfc07 [cleanup] Great purge of obsolete scripts 
Some of the purged scripts might be desirable
to reimplement using the new API, especially
those related to hexagonal lattices.
 2020-07-02 22:29:39 +03:00
Marek Nečada fc27320988 [cleanup] Remove obsolete CLI scripts 2020-06-30 19:29:14 +03:00
Marek Nečada 676240cf0d Update MathJax CDN address. 2020-06-29 12:36:07 +03:00
Marek Nečada 7d92f4990b Cleanup of legacy files. 2020-06-29 09:29:40 +03:00
Marek Nečada e0861a7d40 Doxygen annotations of header files. 
Also more politically corrent file name.
 2020-06-29 09:14:19 +03:00
Marek Nečada 87c2b08701 Update README, remove obsolete periodic lattice tutorial 
Former-commit-id: b720e30291768b564b73823c5741fe59ab46ed57
 2020-06-26 22:40:00 +03:00
Marek Nečada 6c79a9116b Mention submodule in README 
Former-commit-id: 010fe7beb14bef1e56be720e2196716baebc5998
 2020-06-23 15:30:21 +03:00
Marek Nečada 884baca199 Add license 
Former-commit-id: 08424eb61c2af81d2bf7e782ab63dded93c40b32
 2020-06-23 15:23:20 +03:00
Marek Nečada e0e572db3c Update features in README.md 
Former-commit-id: bb142ce1812d0d9330f8e60286820aaf105c505a
 2020-06-23 15:16:23 +03:00
Marek Nečada 42497939c1 Scattering example ipynb 
Former-commit-id: 9a642c465092fc90fd683f360afa45e978ca8afe
 2020-06-23 14:53:29 +03:00
Marek Nečada cc8d2644bf size_vs_lMax plot script as in the paper 
Former-commit-id: db19f07b9e2c2f92cab16dc2ecd72518e55ce19e
 2020-06-23 08:38:07 +03:00
Marek Nečada 14e415dfc5 Add the size vs. lMax script from triton. 
Former-commit-id: b2670f5fb1c54242dd670a4e71eb018a85e2ea6c
 2020-06-23 08:13:52 +03:00
Marek Nečada 7f2e36e956 Square lattice example mode plot 
Former-commit-id: a07106cf57e2d2d7c2c9c19712fc4affbdad3419
 2020-06-23 05:48:28 +03:00
Marek Nečada eba5784042 Ewald 1,2D in 3D fix K -> k + K 
Former-commit-id: 65f29d42014d7150894e9c9a2bf1c7b71a90172b
 2020-06-22 16:36:42 +03:00
Marek Nečada b09dfc8784 Ewald 1D and 2D in 3D notes formulae linewraps 
Former-commit-id: 0c671a706fb871e0aa4edd4e981e86fcada2bab4
 2020-06-22 09:50:48 +03:00
Marek Nečada 62ba67ebcf 1D and 2D in 3D notes before typesetting changes 
Former-commit-id: ad258954b036a932e2f46024caee39d02f651222
 2020-06-22 05:46:35 +03:00
Marek Nečada a0b0d72686 Generic 1D _and_ 2D in 3D LR Ewald formula 
Former-commit-id: 72de2cbfa9ea1803f8c535eee521f204dce30d40
 2020-06-21 21:47:34 +03:00
Marek Nečada 299bb6fc03 Kinda reasonable form of 1D in 3D Ewald. 
Former-commit-id: eb5c54026cff0c2889d32cd2c6288e7be2cbb3e9
 2020-06-21 18:59:32 +03:00
Marek Nečada cae5cee97d Ewald 1D in 3D: jdu spát 
Former-commit-id: 7ed762d676c8f7fb1c4988522d3fca51eb66cc9b
 2020-06-16 00:35:03 +03:00
Marek Nečada 827499c3ff WIP Ewald 1D in 3D notes: partial index fix etc. 
Former-commit-id: 23b253c8179a8f62e05675fdf2fef26dc484790d
 2020-06-15 13:12:26 +03:00
Marek Nečada 0c442ba745 WIP Ewald 1D in 3D 
Former-commit-id: e4a1632ef3b0185b67a24bd93fdff8b3de79267c
 2020-06-14 21:49:19 +03:00
Marek Nečada a34f3b37d9 Ewald 1D in 3D notes 
Former-commit-id: 771165b42dc07d0681588cf1ee4e047d938c1b45
 2020-06-12 16:10:28 +03:00
Marek Nečada fec399d16b Notes on τ vs. σ 
Former-commit-id: 23add1dc0a6d0190e8fd61dceb9e39f7237dd4c8
 2020-06-12 10:14:20 +03:00
Marek Nečada e2584e3163 Notes: periodic Greens functions vs SWF lattice sums 
Former-commit-id: 342ee89b71d416f4f452222a69d439738d522fab
 2020-06-11 16:26:02 +03:00
Marek Nečada 582f33bb00 WIP examples 
Former-commit-id: 23a04ed4d9edb5dd20ce85015edd158cc9bd75b1
 2020-06-07 22:28:21 +03:00
Marek Nečada ecf599bb15 WIP hexarray modes example 
Former-commit-id: 21c5b46f776d93af936888f46171961fd014489f
 2020-06-06 20:44:52 +03:00
Marek Nečada d3cd9b9350 Notes 
Former-commit-id: 9b937886f9af544792bc51830d78f1cc785818bc
 2020-06-04 13:39:38 +03:00
Marek Nečada 90458af3be Don't pass XYONLY flag when it's not XYONLY 
(Caused assertion failed.)


Former-commit-id: 9765414f6c91b114cd84562d5587e586e1e244b3
 2020-06-01 16:37:12 +03:00
Marek Nečada 6009de6fa2 Evaluate scattered electric fields in 2d-periodic system. 
Former-commit-id: 36386215f9d330a3047cb9a294ccc1de55f2121f
 2020-05-31 16:34:09 +03:00
Marek Nečada 3046f03734 PGen_shifted shifted point metagenerator 
Former-commit-id: 031bc6609e5cb316fd036c5e82c89e9c4fe6bf20
 2020-05-31 13:30:34 +03:00
Marek Nečada 61a2baecb0 Constant factors in general (off-plane) Ewald 2D-in-3D sum 
Former-commit-id: a8224c69682b765a36988ee62e399d97cd979f2c
 2020-05-30 22:39:20 +03:00
Marek Nečada 97977dbb46 WIP Ewald 2D in 3D general z != 0 constant factors. 
Former-commit-id: 787689f357bd8670948ba8ce7d8dc1205ca77d0f
 2020-05-29 15:55:52 +03:00
Marek Nečada 975d23b557 Branch selection for Δ_n in Ewald sum 
Former-commit-id: 6c3d6e6aa9010bb66975f65397b8a061fac1b5ef
 2020-05-28 13:13:08 +03:00
Marek Nečada c50f40a747 Implementation of the Δ_n factor as a series; error estimates. 
The error estimate for the recurrence approach is buggy.


Former-commit-id: f5183eaacf6a592461f07f72e04d346a42f9fca6
 2020-05-27 15:52:13 +03:00
Marek Nečada c056099d5a Fix signs in the lattice sum Delta (recurrent formula) 
Former-commit-id: 9cb3df31e5a8b6395252454a0b85f6ce3459a781
 2020-05-26 20:25:04 +03:00
Marek Nečada 93cde82a9a Notes on evaluating Δ_n factor in the lattice sums. 
Former-commit-id: f6bf3c3167f8c3f48b552e271b99d3b28b4bfc46
 2020-05-26 16:00:20 +03:00
Marek Nečada 626ffd77cd Wrappers for testing z != 0 lattice sum related special functions. 
Former-commit-id: a6be46f81850b1c01c72ea96c141c92a98f6ace8
 2020-05-22 15:44:20 +03:00
Marek Nečada 85dbf79caa WIP 2D-in-3D Ewald sum for z != 0 
Not tested; error estimates not yet implemented.


Former-commit-id: d6886f64eb8b7e137abf6f187f8cd75f21a5f591
 2020-05-19 17:10:00 +03:00
Marek Nečada 932f30e9f9 long double literals instead of doubles 
Former-commit-id: 27eb992cbe68aef637a7f71bf2dd0f3431fb1439
 2020-05-19 15:52:47 +03:00
Marek Nečada 43c2de4f35 CMakeLists for Faddeeva 
Former-commit-id: 26b0e909cc50ca962b83d411f67a98f2a21cf259
 2020-05-19 15:52:08 +03:00
Steven G. Johnson 206f8b65a1 Фаддеева's functions 
Former-commit-id: 9edc05fd17c2571dc607ab9ee2fab591785cd9c3
 2020-05-14 15:23:52 +03:00
Marek Nečada a7c95d0ee0 Sliced array driving in finiterectlat-constant-driving.py 
Former-commit-id: 72b9caa2a3396606b2aaff8ffcd578702926d10d
 2020-05-04 15:26:26 +03:00
Marek Nečada 4bf3bb1bb1 "slice" argument type in argproc.py 
Former-commit-id: 35117c0a6c09063c41350bb6bc2e07ef2adf97c0
 2020-05-03 21:29:10 +03:00