Commit Graph

1154 Commits

Author SHA1 Message Date
Marek Nečada 999dc7f72e Move MIN,MAX,SQ macros to a common header
Former-commit-id: 5f2598476b090ca3f9254325c1f69315182c8c30
2020-04-26 17:07:59 +03:00
Marek Nečada 8ed4bdb683 Separate Ewald parameter for different frequencies
Former-commit-id: 0b9129fda0224411c2a1d8372fe715db4e071ecd
2020-04-22 16:18:16 +03:00
Marek Nečada 83e76b1f95 Expose Ewald parameter to Python
Former-commit-id: dc3e794f0cb146da3ab8d8dd5e46c81997e8bc51
2020-04-21 23:34:49 +03:00
Marek Nečada 69fd19c019 SVD interval for general 2D lattice
Former-commit-id: f63e2fbd0d5d4dfd103654ca916f251251ba40a6
2020-04-21 11:56:22 +03:00
Marek Nečada 2460f3b644 ScatteringSystem: docstrings, avoid crash on underflow
Former-commit-id: adb2c2b9ec142b881ac722a4fe8188256e8ce589
2020-04-20 17:31:34 +03:00
Marek Nečada fe55f4b391 More general script for 2D lattice modes.
Former-commit-id: 9b734deabc1b010276fe75e59def698c7eb94b65
2020-04-13 08:25:46 +03:00
Marek Nečada 74f6c489ba Fix invalid pointer in pairwise translation matrix.
This caused errors for multi-particle periodic systems.


Former-commit-id: 82e6630e196a1d2d05218519ac296ff1879fc0df
2020-04-12 19:03:37 +03:00
Marek Nečada 3da6e5cfb2 WIP argproc multiparticle; update misc scripts
Former-commit-id: 50986e9e57873f8aca1ec7a8aafaa659434a839f
2020-04-12 10:56:07 +03:00
Marek Nečada c5c148ca40 Fix eigenvalue matrix dimensions in Beyn.
Former-commit-id: 4d3b5269df29897ac09632bc0278a99dce2507d8
2020-04-12 00:48:13 +03:00
Marek Nečada 63aa338891 Fix syntax error which gcc tolerated
Former-commit-id: 696ccbfad8997a9c8935def2ce4406a21a51dcf8
2020-04-11 10:05:28 +03:00
Marek Nečada 2ccf9e2c5d Dummy CPU number hack for systems without the sysconf option.
Former-commit-id: 5a6b14d97f5a1edfdf1e0e5d058d4f8de794d5fc
2020-04-11 10:01:12 +03:00
Marek Nečada dd2391abf7 More multiplatform build of camos
Former-commit-id: f5dc54acf4757f29339c5f0e250e6cd33a05b9d6
2020-04-11 00:48:37 +03:00
Marek Nečada 231a76529d Quit Fortran dependencies, using own f2c'd version of amos.
TODO doc; submodule init needed


Former-commit-id: 761fc06adffebb05d28a389243771f0bdde70cc0
2020-04-10 23:19:18 +03:00
Marek Nečada ba06abe13f BaseSpec __eq__() and __hash__()
Former-commit-id: da4245315207dc75a70ca6a036fb8be17e243bf9
2020-04-07 19:32:58 +03:00
Marek Nečada 3458acca16 Infinite rect lattices script multiple freqs etc.
Former-commit-id: 8db37dfaf051abf1d6a542eb6ca9b40317848469
2020-04-05 21:41:15 +03:00
Marek Nečada 3f266f5501 More cdefs from vectors.h
Former-commit-id: f1aa88cd3e4dbe2bccc1b7c3648cd9afe08da0c1
2020-04-05 02:19:48 +03:00
Marek Nečada 9b9338be05 Fix critical bug in qpms_vecspharm_fill()
Pointer incrementation in wrong cycle, leading to numerically
completely wrong results in most cases.

At higher level, this seems to have affected only plane wave
decompositions.


Former-commit-id: 7ebdb8b8f3f645d76e924b86379172d2c6fac8dc
2020-04-05 01:43:38 +03:00
Marek Nečada e774b30d0c Some little docstrings.
Former-commit-id: 762774a600ca9a02fecba86e6cb6e6992a1d1b05
2020-04-03 21:55:11 +03:00
Marek Nečada 70d03f75aa Argproc: waves with polarisation; update finiterectlat-scatter.py
Former-commit-id: a24428bd19d90ad6d13ab3cfe4d1c0fc406dc451
2020-04-02 18:27:43 +03:00
Marek Nečada dc503158bf Fix axes in finiterectlat-constant-driving.py plots
Former-commit-id: 03758f3af165209dfc10eff9509ea70eb4699223
2020-03-29 11:35:41 +03:00
Marek Nečada a88694e7ef Make infinite rect lat. / real freq. SVD work with ScatteringSystem.
Former-commit-id: 56beaeca0b44ca9087208c5e27c007d492572302
2020-03-27 14:48:15 +02:00
Marek Nečada 8b7e2c6332 Rectangular lattice SVD cut at gamma point, real frequency
(cherry picked from commit 3fd87de397b5a2228e377e525dabd3e64a641d62 [formerly 57a498625671d8fefccd688fde848ce484f0a6ef])


Former-commit-id: e1b8cab071a5ba2b4f0328aba6930981ba1b3293
2020-03-27 12:36:34 +02:00
Marek Nečada 858e7d0697 finiterectlat-constant-driving: display real x, y dipoles
Former-commit-id: 19bca93c6868a824a3cabb2fcba821a6d6846b1b
2020-03-27 01:18:53 +02:00
Marek Nečada a14d0e5bc4 Various fixes to finiterectlat-constant-driving.py
Former-commit-id: d4ef9a96dfea55ee0c906646d3260ac9ea518dae
2020-03-27 00:10:21 +02:00
Marek Nečada ac6e94065a Finite rect lat constant driving far field "ccd"
Former-commit-id: 69fc0ebe1eba8701743d6883f877e5df70f4477d
2020-03-26 21:38:58 +02:00
Marek Nečada 5f729d28a7 Avoid using Stead method from GSL above certain threshold.
Former-commit-id: aa8012deef69ecce95f203b1b5746cfaa0980806
2020-03-26 19:21:47 +02:00
Marek Nečada 1b4b397093 Cleanup: eliminate bare abort()s
Former-commit-id: bb1e4ada19e6bcbf87d6ea1fce0897c4478fb045
2020-03-26 19:19:40 +02:00
Marek Nečada 20a13cdb2c Doxygenise qpms_error.h
Former-commit-id: 9ed5d7c4352fb6e0d9ef3922fd491010e1f8c16e
2020-03-23 21:59:29 +02:00
Marek Nečada 3ebc1af946 Finer error handling.
Former-commit-id: f30b79d2cc321fc06030374176f5013ff179ffc8
2020-03-23 12:07:43 +02:00
Marek Nečada 2798fcce49 Replace abort() calls with custom macros in vswf.c
Former-commit-id: 43f374a0973d6f0f1d4f7edaba6fcf229223a9cc
2020-03-23 12:04:32 +02:00
Marek Nečada c031d65905 Allow different Bessel kind in scattered_E
Former-commit-id: afbc59cf542daec6e89d4a48f01acfb7e515819c
2020-03-23 12:01:04 +02:00
Marek Nečada 3c7377e5fe Update test programs to current API.
Former-commit-id: 199c0a0010eea1becce6297186ea06e93c2de6cd
2020-03-21 21:16:24 +02:00
Marek Nečada b3d15a1bb7 Alternative implementation of qpms_scatsys_scattered_E()
For testing purposes. Seems to work OK.


Former-commit-id: 897e687d27dbd81b2aaac17fb8f19bc4257dc887
2020-03-21 18:49:28 +02:00
Marek Nečada aa82b3a01a Fix allocated array sizes.
Former-commit-id: 7183f7f104df3af58d994d5e485b59cebb4365b3
2020-03-21 16:31:41 +02:00
Marek Nečada 35ffc61faf Scatsystem scattered E field methods
Former-commit-id: 6521916a81a7c8022bfaefb7102ae657eef99516
2020-03-21 08:11:16 +02:00
Marek Nečada b00a6db4cf Fourier plots to finiterectlat-constant-driving.py
Former-commit-id: acc04df5ed36e038a56a3da1cf5503eddf612313
2020-03-18 11:20:44 +02:00
Marek Nečada 301a0e0633 Better plots for finiterectlat-constant-driving.py
Former-commit-id: 136b3f8d8b6b18d49f4f99704d1bc3d231dc8808
2020-03-18 10:18:13 +02:00
Marek Nečada 433be52bbc Fix ScatteringSystem.fullvec_poffsets
Former-commit-id: 5a186bb4c22474124ab34d3fd6d5920587b0514d
2020-03-18 09:34:51 +02:00
Marek Nečada 4b2e48f459 Reduce tolerances as a workaround for inprecise integration.
Former-commit-id: bff40ebc4b77a7621b609669ac690475ae0c6fd4
2020-03-18 09:34:05 +02:00
Marek Nečada 9bf2f6a57a "Constant per-particle driving" simulation script
Former-commit-id: 904f576dd76962581d64813eb1a7682b2f4bacc6
2020-03-18 09:32:45 +02:00
Marek Nečada 15328a3dc9 Minor additions to docs.
Former-commit-id: f913e5f00c630c15a2ab7a92aba26ba27232eb36
2020-03-13 09:30:38 +02:00
Marek Nečada 79b805a6aa Remove pre-Ewald lattice sum related "split-Bessel" functions
Former-commit-id: 18d1c77460bf1563cab50b3c55d481f8dc696364
2020-03-11 15:02:04 +02:00
Marek Nečada 57483ac9c8 Fix cython declarations.
Former-commit-id: f6300c94d19349dabc6e9fc034c405c7179223fe
2020-03-10 16:24:50 +02:00
Marek Nečada 5270430bfd xy-periodic lattice Beyn algorithm support in ScatteringSystem
Gives same results as newbeyn_unitcell 26d6e969, making it obsolete.


Former-commit-id: b1b1b1e2c11f60948efda237388bfdf9b6d689f5
2020-03-09 10:14:40 +02:00
Marek Nečada 3791db2060 xy-periodic lattice scattering support in ScatteringSystem
Gives same results as newbeyn_unitcell 26d6e969


Former-commit-id: 112ab071f41ee556716da67219d859c1dc50ac1d
2020-03-06 14:46:00 +02:00
Marek Nečada 213853e407 WIP cython support for periodic lattices
Former-commit-id: f679f63941ec8dd597a5ccd140682de889e21807
2020-02-29 01:35:12 +02:00
Marek Nečada dd391747bf Scrap the ss->per flexible array thing to avoid excessive mess.
Former-commit-id: b430865714557c21764515dd3243ce42be0f800a
2020-02-28 23:46:55 +02:00
Marek Nečada 78c793fb68 Beyn wrappers for periodic system.
Former-commit-id: c4c21de7d02af36d35133ff9ef0c426742eab6ff
2020-02-28 21:22:36 +02:00
Marek Nečada 1fb4e5760a scatsystem: mode problem matrix for xy-plane periodic systems
Former-commit-id: 755bb86f966b031861a2338eb97e68111694b1d8
2020-02-28 13:53:53 +02:00
Marek Nečada 2b628736f0 WIP 2D in 3D -periodic scatsystem
Former-commit-id: e53b6b1f8361efc6c66260e776688b4e941660ad
2020-02-27 17:03:09 +02:00