94b6412a21
Fix group C source generation; hard-coded trivial group.
...
Former-commit-id: b4f34619766c728978db7104be02f1663f809506
2019-03-02 21:51:49 +00:00
786a4f9906
FinitePointGroup constructor fixes
...
Former-commit-id: f5f28af66e333b7378fbd5580dc07a165b43ced5
2019-03-02 20:18:38 +00:00
0142760061
Fix FinitePointGroup constructor
...
Former-commit-id: 708bf7b842fed97609f7b365e1889e4c243e0da8
2019-03-02 21:43:11 +02:00
fdaeabf90b
Cython wrapper over qpms_finite_group_t.
...
Former-commit-id: 259520e6cb0681d0bd9fd5863be3bb4b6b7237a9
2019-03-02 19:34:46 +00:00
f976a80894
symmetries.py: Forgotten class renames from qpms_c.pyx
...
Former-commit-id: c5d64780f618ce0119597da5fb00182727e70732
2019-03-02 18:22:29 +00:00
776f07eb06
Remove an accidentally pasted line.
...
Former-commit-id: 001a4b236d7f406e8a0f8c889e285d5d767e5417
2019-03-02 15:54:48 +00:00
e8c2250e60
Writing down some plans on abstract t-matrices / particles.
...
Former-commit-id: 83722142c0b53f995c61f53a3c58320491b27843
2019-03-02 05:29:50 +00:00
ebba5a0ed6
Implement basic qpms_particle_t cython wrapper.
...
Former-commit-id: f91110e6195a2bd2bed27c615673003d95cc764e
2019-03-01 17:39:42 +02:00
a5924cf548
Transparent indexing for TCMatrix
...
Former-commit-id: 8fa13d88fa4fba4a8114fb3ffe7be1189d5d4453
2019-03-01 17:01:47 +02:00
b148f4a527
Rename (at least for now) cdef class TMatrix to CTMatrix to avoid
...
conflicts.
Former-commit-id: 6c7b7f6023838543a265b7189a1a805d73d7bf36
2019-03-01 16:40:35 +02:00
290a6be670
Making some important enums available in python as python enums.
...
Former-commit-id: 1257739451040f557e896a06747af8e383b797ff
2019-03-01 14:55:59 +02:00
833e82ab5b
Fixes to cython wrappers
...
Former-commit-id: 4598958f0c4bdc3262f71ce3e85467f5b07eee96
2019-03-01 14:44:00 +02:00
862cacf4b2
Declarations "of intention" in scatsystem.h
...
Former-commit-id: 9972988f811e6f1d17d1f9cda2d799a89d631ddd
2019-03-01 12:36:11 +02:00
db7d4314ae
ss constructor: otspace realloc
...
Former-commit-id: 0c534b05f4bb85ec7226251e3e350d69744ec359
2019-03-01 05:35:26 +00:00
a8488cf18a
Working on the wrappers.
...
Former-commit-id: b957673da9dfcff41c76212de92ee788d7ab844a
2019-02-28 15:51:06 +02:00
97ec91da03
Class dummies for wrapping the scatsys code
...
Former-commit-id: d88e0f576823a606f709e1f91ba39dfbe98ff5ba
2019-02-28 13:38:00 +02:00
491b795845
Class names to CapWords.
...
Former-commit-id: f61fd0ddf80f5ab38b13935142a7365244497182
2019-02-28 12:21:29 +02:00
ff79fb950a
qpms_scatsystem_t constructor done, untested.
...
Former-commit-id: c4ac2f33b354d435b985d43762716e7149dc57e8
2019-02-28 12:09:13 +02:00
ed47640baf
ss: Allocate memory for the orbit information. Orbit building not done yet.
...
Former-commit-id: b8b0435bc90f456077e82e5f954644455a3dcc42
2019-02-28 07:31:27 +00:00
3cf5ff44eb
Scatsystem orbit metadata design.
...
Former-commit-id: 3e8ecbf9b444de945f6dfdfb0f92aaaecbd554a9
2019-02-27 17:33:46 +02:00
c63ba502ac
Scat system destructor and more metadata.
...
Former-commit-id: 68e2075e0ddaf8110c44d1f8d5761c33afc0e814
2019-02-27 14:01:46 +02:00
c51e7b5851
qpms_types.h doxygen update
...
Former-commit-id: 79bd4323d54f9f6d751b63d926943a66548e6cbd
2019-02-27 13:31:20 +02:00
4e4da9d6ad
Move some typedefs from groups.h to qpms_types.h
...
Former-commit-id: 2618edc301db95bbc383a170a9ad2047ab0275fd
2019-02-27 12:29:19 +02:00
a1d14ca1b8
Typedefs for particle and T-matrix indices.
...
Former-commit-id: 797052ad7a82a9f7a7186bcaab0bfea7bb962933
2019-02-27 11:56:12 +02:00
46edafddf7
Restoring the original functionality of zJn with new scipy.
...
Former-commit-id: ad4f96885390387cb74c36a7b08a58094e3d62e5
2019-02-27 10:26:37 +02:00
0add6f9428
Update zJn to use new scipy functions for further testing.
...
Former-commit-id: 6b301eff9a6cf2f07d265145f54b55c0c74ecbb2
2019-02-27 09:58:58 +02:00
32052fbb98
Update to new scipy spherical Bessel functions.
...
Former-commit-id: 128702a831b2e7a2fae6749abef0cd08063bd7db
2019-02-26 15:43:58 +02:00
dd70c60db4
Towards a new scattering system (scatsystem.c compiles, but with some
...
warnings).
Former-commit-id: 8e873fa9eeed41d5384aac4844fdebf768063fe8
2019-02-26 15:33:08 +02:00
f5073f8c14
Add group inverse array to qpms_finite_group_t.
...
Former-commit-id: 4a61223d430f0c8ee73b2ceee83bbbfe4edc3521
2019-02-26 08:15:03 +02:00
371e8c7ccc
Rotate 3d cartesian vector using the quaternion repre.
...
Former-commit-id: 78ef0fa0cf625601f99add34dfe18339ab0f36e4
2019-02-26 06:08:24 +02:00
d4ae25ff81
irot3 to uvswf matrix
...
Former-commit-id: cb59876dbdaae144913422b73a121cb48cfd9984
2019-02-26 00:40:41 +02:00
9785327445
Cython wrap qpms_vswf_set_spec_t
...
Former-commit-id: b0c253beff2af0eb61495152addd7942c6d092e4
2019-02-25 22:45:09 +02:00
980e281e4d
Fix call arguments at qpms_vswf_irot_elem_from_irot3()
...
Former-commit-id: ba1937b78ed4d525ec9e00b722fcb3b8a24e7940
2019-02-25 21:39:20 +02:00
e2722bc866
Move typedef qpms_vswf_set_spec_t to qpms_types.h
...
Former-commit-id: c81924f51823c999d91acf005e27105e16f96177
2019-02-25 18:56:37 +02:00
147bed193f
Dense matrix uvswf repre of a general O(3) transformation.
...
Former-commit-id: 64cf762991956475bb1a3b208292262fa37f9365
2019-02-25 18:47:23 +02:00
0b8f90db6f
Move typedefs from wigner.h to qpms_types.h; new
...
qpms_vswf_irot_elem_from_irot3 fun.
Former-commit-id: 0db6bbaade3993108c7227bfae67f5c22ab9df3e
2019-02-25 18:11:22 +02:00
2c3c860e49
qpms_finite_group_t: rep3d as quaternions, implement C source generators in python.
...
Former-commit-id: 87c80500ec541ad59bdbd2f5582358211d359836
2019-02-25 14:21:09 +02:00
f31e800755
Fix to irot3.isclose()
...
Former-commit-id: 5628e48141dac6dcc9726da999b6004b6cb445c9
2019-02-25 12:21:38 +02:00
fe3f8e8c88
More versatile irot3 constructor.
...
Former-commit-id: 15acc7db9cc7d94de98564cd53235eeda33775ad
2019-02-25 12:13:42 +02:00
94839960b9
Additional functionality and checks to qpms.irot3 and qpms.cquat.
...
Former-commit-id: 46b74df1c507ddf876f036ac5e8b09dedcd19c42
2019-02-25 11:45:46 +02:00
799fb5f09a
C string representation methods for python wrappers.
...
Former-commit-id: a4f7cb22524a4b154322049027dba0fd33dcf6cb
2019-02-25 10:35:05 +02:00
efaf3211e4
Quaternion + determinant representation of improper rotations.
...
Former-commit-id: fbc101d997ae85565584a3f0ea9c583360fbabec
2019-02-25 09:52:23 +02:00
e6d0936842
Fix exp of a real quaternion
...
Former-commit-id: 2bd5c22c3690330e3881bd509bf4070cf2a21015
2019-02-25 05:13:59 +00:00
d11ce9e8ee
Fix logarithm of a real quaternion
...
Former-commit-id: a82a1cd462014e7eeadc127061328b45f1e00ec2
2019-02-25 05:11:08 +00:00
e120464046
Quaternion power to a real exponent.
...
Former-commit-id: e8dc72c04813e592dd1c5a0ccff2971374b3c99c
2019-02-25 05:03:11 +00:00
8829f50c53
Fix typedef syntax in vectors.h
...
Former-commit-id: 07ab007347ec17d4840755620bc063ef0ec10523
2019-02-22 06:22:56 +00:00
83b8b72578
Quaternions and Wigner matrix elements; untested.
...
Former-commit-id: 27dfd620a73f7ec246882863239e96a29c87a867
2019-02-22 05:35:38 +00:00
c5600a8558
qpms_finite_group_t and hard-coded group code generator
...
Former-commit-id: dca27ced8fda8b33e86a89fdba802172d71d9c10
2019-02-21 17:38:43 +02:00
f43db34075
T-matrix interpolator.
...
Former-commit-id: 3ec46a4afa7b92dd928f0b2156b5403780edd827
2019-02-21 13:27:27 +02:00
f01e9ba34b
scatsystem: Comparing T-matrices
...
Former-commit-id: 3f1f012a8c518926ac8515884de898764807d516
2019-02-21 09:40:30 +00:00
29f78b7683
Prototypes for tmatrix interpolator functions.
...
Former-commit-id: be2d0c8b9182eb2c805d8e141670f8f16afd4cb6
2019-02-21 05:35:57 +00:00
08ef7ea393
scatsystem in-place T-matrix symmetrisations
...
Former-commit-id: b6d744319168f0df3117d066ca3143dd3c58efc2
2019-02-21 05:18:50 +00:00
d31b6c4ced
scatsystem: T-matrix manipulation.
...
Former-commit-id: 978a4d3b7de4f3ba3b606e8b6e8c6c7c871ba50a
2019-02-21 03:48:35 +00:00
6da03c6591
Start a new C implementation of finite symmetric scattering systems.
...
Former-commit-id: 14e2cd0568e9b65aaceff2b8cf31be544664eab3
2019-02-20 07:57:36 +00:00
a5b6f5ce34
C implementation of the basic point group symmetries in uvswf basis.
...
Former-commit-id: c5559425bf62f741dce8f59a8dc603872ee701f8
2019-02-20 00:58:49 +00:00
c0df788628
Doxygen fixes.
...
Former-commit-id: 13bb4c452a3bf44c97b6dee53a61921f3029f3f1
2019-02-19 21:41:10 +00:00
2238409046
Prototypes for functions using the new qpms_vswf_set_spec_t (NI).
...
Former-commit-id: 26a1d102b4be0b0fa96a04d17a85b6b84c15b705
2019-02-19 21:35:46 +00:00
f5a776ac61
New struct qpms_vswf_set_spec_t for specifying VSWF sets.
...
Former-commit-id: 56b44a931e68b57a2c786e69e859b3e0514b8a08
2019-02-19 20:56:53 +00:00
9652a06490
Conversion functions for the new qpms_uvswfi_t type; doxygen.
...
Former-commit-id: 2f7f2f537ccd4eaeba2eb7765c42d0ca3549586e
2019-02-19 19:24:49 +00:00
f6a416efcb
Doxygen for qpms_types.h; Doxyfile.
...
Former-commit-id: 8af3a719041eb3e1c846e40a66f65bb8dc3691ef
2019-02-19 17:49:18 +00:00
a82b93d140
cdef extern includes to a separate file
...
Former-commit-id: 8952eea4fc79afbf76ade34a7ac0123b163d8619
2019-02-18 14:42:44 +02:00
2cd30acd50
TMatrices (M,N) order option
...
Former-commit-id: 4daecc846b571ee64bc2f48923a1659d23b05286
2019-02-14 00:07:53 +02:00
bca248e6d5
More variable choice of k in loaded W files
...
Former-commit-id: a2f88f9346c23e22e5c1203416ce11a3a7db71a8
2019-02-07 00:36:59 +02:00
c5a82516eb
Merge branch 'master' of necada.org:~/repo/qpms
...
Former-commit-id: 02d05da51614f95e6aae4c80da62b6eab940ff62
2018-12-25 22:17:49 +00:00
cab66465ba
Some cpython extern declarations / typedefs.
...
Towards accessing the ewald summation functions from python.
Former-commit-id: e384cbf2194f2d51357266ac345bfeace7e02b9f
2018-12-26 00:15:19 +02:00
cac8ee4dfd
Update forgotten struct name
...
Former-commit-id: 77c8dcb871ccb11a37be416a0f3bf19b2ee65abb
2018-12-25 23:50:39 +02:00
7fb84d1d02
Some more description of intent in symmetries.h
...
Former-commit-id: c5d64a7a203e5e50d9faadf0a085e5b895cf7d78
2018-12-25 22:43:57 +02:00
cee14a69e3
Some "declarations of intent" for new C code.
...
Former-commit-id: 552279d756fc30f9138f8fc3a9fbc5f901466547
2018-12-25 22:34:37 +02:00
536301fddc
constants.py: unit conversions
...
Former-commit-id: 61ecddf9bb1d4c4a0355bad5edcae435a160aeb2
2018-12-25 22:15:23 +02:00
5fca79fc9e
Using hypot for 2d norm
...
Former-commit-id: eb0c5824286c4a56ab5ac068972d13a42aa78838
2018-12-22 03:25:41 +00:00
328d22de89
Rename ewald3_constants, move legacy code
...
Former-commit-id: e83dcfa532f7b8d7345103752aca924a56ad7138
2018-12-21 19:31:45 +00:00
fd1aed02ca
Complex k support for new ewald sums.
...
Basic tests give good results (only up to rounding error differences
compared to the previous versions), the time increase is almost negligible.
Former-commit-id: 0907517ca94f130a0d8b140ba7b525653e24090f
2018-12-21 19:05:52 +00:00
d2b34f9407
Some preparation for complex k
...
Former-commit-id: 62f3bc88de27f43ba82199a2fe221ba60b199e0d
2018-12-21 16:50:53 +02:00
b968b55cfe
Sara rect irrep decomposition
...
Former-commit-id: e35e732577bf3dd920ee8a4c8f03523ea313b395
2018-12-17 17:27:31 +02:00
7bf6d1dc7b
Symmetry projection operator generation
...
Former-commit-id: 58b0d7b3f2a292c26964571edf159b26f0eef0ed
2018-12-17 16:46:51 +02:00
a5739c6e74
Generalize point group representation code + some useful groups
...
Former-commit-id: 086e2142ca248c82999363ecea0555a560113a38
2018-12-17 12:14:18 +02:00
324303478c
W file processing for variable particle number, some convenience funcs.
...
Former-commit-id: f75687d81961da077bce21fdfe4f1721173e00b7
2018-12-17 11:03:17 +02:00
665ad09dbb
General 2D vector translation coefficient app.
...
Results seem consistent with the prior triangular lattice code
Former-commit-id: 99e2aec5d0662c46c2aaa5e4496033ddbb506042
2018-12-12 12:03:30 +02:00
703d09a566
Fix reciprocal basis in lattices2d.c. New ewaldshift test gives results consistent with the legacy code.
...
Former-commit-id: e8c3ab317136614852749fd65a0c1326158eee5e
2018-12-11 22:22:25 +00:00
4695792772
Test of the new api – results disagree with the old one.
...
Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
2018-12-11 11:36:12 +00:00
3972f0a2e3
ewald.c fix new init memory management.
...
Former-commit-id: 582e34027bad4bd1ee017886d3dc2120a8c0bf3c
2018-12-11 11:09:38 +00:00
f3e1e70b62
l2d unit cell area calculation
...
Former-commit-id: e714f4fb33669138cb45179f323893b3e996fd78
2018-12-11 06:51:23 +00:00
8ce2956911
Dudom; towards general 2D ewald sums
...
Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
2018-12-10 18:47:27 +02:00
105cf3e993
C lattices: Implement 2D reciprocal basis calculation. Untested.
...
Former-commit-id: dcea1aead71341bb5e46457ce9b22abfc8b43800
2018-12-10 18:15:37 +02:00
490e6491d0
Generic ("any coordinate system") union point type
...
Former-commit-id: 3ee7def1bed539161ceaf42ecf392871a4cfcdea
2018-12-10 17:10:47 +02:00
47cd2b8c59
Latticegen xyWeb, slightly tested as well.
...
Former-commit-id: 1a51ed4080f5a17b797b27fb2425052beacfb687
2018-12-07 23:11:08 +00:00
38a26d074b
xyWeb lattice generator, untested
...
Former-commit-id: 23ebe13392f30118d6bc090ca285c8de3b2a4a53
2018-12-07 09:55:45 +00:00
1b24794baa
Refactoring lattice generator API (dimensionality generalisation)
...
Former-commit-id: 3eb6623ed298bf1e2a458d15c237e83b3b3cf70d
2018-12-06 22:30:34 +00:00
0719043653
Polar and 2D cartesian coordinate conversions
...
Former-commit-id: 0fee2d7c0f9a0f26267887e563ad237efb5be8ed
2018-12-06 22:25:59 +00:00
530270b5af
lattices2d.c implement finding the "base vector hexagon" inscribed sphere radius
...
Former-commit-id: 075a19b07a8066d31378990470a90c4a7e8689ce
2018-12-06 20:42:11 +00:00
a06ac73663
Práce na generátorech mřížek... Dudom.
...
Former-commit-id: 55eeba3d3325e668ba5da3d1b556eeae406fb687
2018-11-30 16:59:12 +02:00
45eadd13db
fix z-axis latticegen
...
Former-commit-id: ab81c5470a3e8831f3ca38dbed54cf7c5d04ce90
2018-11-29 16:19:09 +02:00
6b88106cce
Lattice generator tests.
...
... there are bugs to be fixed
Former-commit-id: 2437fc3c1dd76ba5bbe83d082b036758c5ba8ba7
2018-11-29 15:59:45 +02:00
a300ac9e0f
Lattice gen z-axis done, untested
...
Former-commit-id: 2b37429596400291b7ce8452fc12c1b9e33ee4c3
2018-11-29 15:26:26 +02:00
394fc3813a
Hexlaser paper fix fig S11 axis label crop
...
Former-commit-id: d8cb511a77fd47a9a4dcfc7bbe36381adc79c7e3
2018-11-28 18:11:09 +02:00
be7da65b5a
Wrap function ewald3_sigma_long
...
Former-commit-id: b36f1095d792b9bfd54d28fa9d0da5de0da0ba3f
2018-11-24 23:10:32 +00:00
0c55595d08
Implement LR part of 1D in 3D Ewald sum along z-axis; compiles, untested
...
Former-commit-id: 2a9b972dc012401c08758ee768667dfd3a3882c4
2018-11-24 12:51:57 +00:00
b90bf2875b
Práce na 1D ewaldovi; du dom.
...
Former-commit-id: dbecec91884dd005a2001c71d4bbe50de74fc8d0
2018-11-22 16:49:37 +02:00
577a4a5a28
Duspát
...
Former-commit-id: 03503b9541198b86495636cef73271f5cce1d759
2018-11-22 00:02:31 +00:00
de316bdfb1
Forgotten header file commit.
...
Former-commit-id: 68c61076080110267e3ee7cd5cfaab68313ccf3f
2018-11-21 19:42:17 +00:00
c7c9dc52b0
General 3D Ewald short-range part now compiles.
...
Unchecked, untested.
Former-commit-id: 40c10a0eef6575cd29e95be5a0908e28c24ded1d
2018-11-21 19:41:20 +00:00
11f380170a
Half-implemented the general short-range part of ewald sum in 3D,
...
unchecked, untested, dudom.
Former-commit-id: b3551114b8c7136e378feb6dc78cb575a5bfc162
2018-11-21 19:49:07 +02:00
c00855a1e6
dudom
...
Former-commit-id: 9584e40968c45c3acc25e90b51d28a1bb28b8f0c
2018-11-14 18:36:15 +02:00
c3a89b24ad
Abstract lattice point generators
...
Former-commit-id: 7c2d5d2a94f2888150ea2bad79d4e287a3323061
2018-11-14 15:15:17 +02:00
cffe339c5d
Working on 1D ewald sums
...
Former-commit-id: 957a1638d81f80032ee86bfd374004743f230767
2018-11-14 06:37:59 +00:00
2a5dcd3230
Start implementing the nice functions from lattices.h
...
Former-commit-id: 4f00c873044ef941e09ccfb5739b35e2a81f01f6
2018-10-11 10:33:53 +03:00
408685c606
Enable processing one-line (single K) Wfiles; plots for hexlaser
...
supplementary
Former-commit-id: 0f4027ecc7bcb7780c04fdd13bd7144eb7a1d3e9
2018-10-09 10:13:38 +03:00
156c54f4b3
New fig crosscut image
...
Former-commit-id: 0154de34b285cd15b7d720edfb7d7ed3a8e7b7c5
2018-10-05 19:02:06 +03:00
77b4a5053a
Fix projections problems in ipynotebuuks
...
Former-commit-id: f5e8fe3da867ec37ee81d7e87ff086c888830f33
2018-10-03 20:26:47 +03:00
c3e234b892
Add yflip possibility to symmetries.py, piecewise loading of Wdata
...
Former-commit-id: 2b35cdc1fcf45a56fe5bd5214d4a6e9dc40f3d73
2018-10-03 09:25:05 +03:00
8507b09332
Fix fatal typo in translations.c
...
Former-commit-id: 54d8ff3b8cd8f443584bd567e8ba068539e5656f
2018-10-01 17:03:56 +03:00
533c3f70bb
Some ndmatrix functions
...
Former-commit-id: 7f0fddbb5cbc2c6c53a04f9416467214953bb613
2018-09-30 20:50:23 +03:00
cdb3264a48
Fix names of D3h irreps
...
Former-commit-id: 8ba62e17ce473b8d5333f5f2fc762b369fe12b6f
2018-09-26 01:17:01 +00:00
798c69de44
dudom
...
Former-commit-id: 4dddd839f153a1a9602b4f4b6c2c85035f6d9d0b
2018-09-24 00:21:15 +03:00
95eaea1b4b
Function argument name fix
...
Former-commit-id: fc94fe122c9c8e9eb3f0a0b125db79a0a238fee7
2018-09-22 23:05:37 +03:00
ea2ec950c9
Fix disastrous eta in hexlattice_ewald
...
Former-commit-id: bfe6f55c6abc193c8c1e9280524d25004fb75217
2018-09-22 22:47:14 +03:00
3236c1e4b7
Irrep generating function to a module (end of ipynb copy-pasting)
...
Former-commit-id: b98580074f2d00ff5ae2356e08b9ab189cd567ed
2018-09-22 04:29:30 +03:00
dba2b9d104
Fix hexlattice ewald kin option
...
Former-commit-id: 306c547053b53c594029142095ff3649380e7ab0
2018-09-19 22:02:20 +03:00
e5412da897
Fix W data processing
...
Former-commit-id: e2884d0702f8fc5bd5e6d8c238cb60d13386a515
2018-09-19 20:48:28 +03:00
726e5615af
Wdata python processing and loading
...
Former-commit-id: 7c93e51efc4df0410e34c1a1770192581bf17190
2018-09-19 19:23:10 +03:00
2b384a48bf
Fix output formatting
...
Former-commit-id: 46d0fc02ccb211377982508a6618af9cc0882882
2018-09-19 18:41:35 +03:00
f45b11928e
Hexlattice ewald macro option to read k vectors from stdin
...
Former-commit-id: d0d48d789344b52a272540283bc142f4186aae1b
2018-09-19 12:41:23 +03:00
12c92a6423
Fix singular term
...
Former-commit-id: 33a368c7126d4a8dfa5bdebaae3e70badfd6c2f5
2018-09-19 10:23:18 +03:00
fa1cee6c17
Alternative omega input
...
Former-commit-id: 989c292b09077cec1acd590e5b4ca914352925d2
2018-09-19 09:44:41 +03:00
1cbaf2d993
Deanonymise struct types
...
Former-commit-id: 1df0bbb2bb903cf28e5e5f4a890bda4f9e351182
2018-09-19 09:17:04 +03:00
1f7ac7c1c1
New hexlattice_ewald.c with real ewald sum
...
Former-commit-id: cb398312fcb1d78f39cc374e3171e216d7604f90
2018-09-19 09:16:38 +03:00
5426d5064c
yet some "real" tests
...
Former-commit-id: f09d2f26f3f36cf2838deaadccd69cce7e8f1906
2018-09-19 07:17:04 +03:00
6a58a89628
Fix function identifier in header
...
Former-commit-id: 5b0aea4345302a9dab3acae58c67962553d95251
2018-09-19 03:17:45 +00:00
803f1525b4
Ewald A, B coefficient calculator (for arrays).
...
Former-commit-id: ae5fffb48a91a70dfd89c8caa82914801250dcd3
2018-09-19 03:12:35 +00:00
f660107925
Ewald summation – stupid implementation of alternative lattice sums
...
Former-commit-id: de2830e9e5b65fd679fcf5fd1e8ec3e13dba116a
2018-09-18 10:37:07 +00:00
68c1bf711a
ewald.c: type qualifiers
...
Former-commit-id: d1436642545f21bf3bf4a74f4365ece45b3a5c7d
2018-09-15 18:32:49 +00:00
169c091806
Shifted lattices now consistent, TODO check overall shift sign and fix LR declarations
...
Former-commit-id: ff8a3a0b93447566a605bc7fe6ddbfe34dec3cd2
2018-09-14 21:10:10 +00:00
e204242817
Fix branch selection in long-range ewald sum.
...
Now everything is consistent except for sigma0
Former-commit-id: 86132a0db0604ed8c56f725eb95c5b22a103b804
2018-09-13 01:16:13 +03:00
3d83d174bd
Fix points2d_rordered_frompoints last layer r;
...
dump lattices intests/ewalds.c
Former-commit-id: 1addca6a1c240310e86213c283df4162b2536b87
2018-09-12 20:12:49 +03:00
70f1a0a67a
Hypergeometric 2F2 for calculating lattice sum errors
...
Former-commit-id: eac72db084c3b3bd387115255590df4269aca76f
2018-09-11 10:07:37 +03:00
84a2b7f64d
Fix spherical harmonics for negative m in ewald.c.
...
Former-commit-id: 960dd721a009e2b2f82c986677c3faa65d36394c
2018-09-10 15:28:41 +03:00
0426524842
konstantisace; dudopráce
...
Former-commit-id: a146fe83f9dbf17044cc723c325ba70230969e44
2018-09-10 05:10:13 +00:00
bad8105c9b
Fix legendre function indexing. Test pass for even m now.
...
Former-commit-id: 2bd5bfddc3eab30a0e1e7590d18f31bf5098d54e
2018-09-07 20:11:50 +00:00
1fca413cab
Catch underflows; fix some off-by-one errors. Some test values pass now.
...
Former-commit-id: 3add9f21ad6fee5d443fafc3a6b2c02f2f8b6524
2018-09-07 17:46:07 +00:00
fcf836e62e
[ewald.c] Fix malloc size
...
Former-commit-id: a2da5e820d4835e1cf91ab308a63f0aedd431789
2018-09-07 12:39:52 +00:00
fd6380a085
Found some memory-related bug
...
Former-commit-id: 684f9cbe9f7f8112aff5981215076182051c8235
2018-09-06 16:17:28 +03:00
5357d53fc5
Fix ewalds.c test output; n.b. the current long-range parts.
...
Former-commit-id: f51675842d53a2ba0c6c2821180c11fe60445257
2018-09-06 15:00:38 +03:00
dc80d64e5b
Fix incomplete gamma error negative sign
...
Former-commit-id: 427aed40f46b9384a310e801b5d26ca13c73eba9
2018-09-06 12:09:25 +03:00
1cd4733e85
Fix ewald32_sigma0()
...
Former-commit-id: 969764c516c0e0e8cc928e18447eb5327791d5bc
2018-09-06 11:52:54 +03:00
adc731029e
More test params etc. (still wrong results)
...
Former-commit-id: 589f4a643ac318f384554b83318355289fdf827d
2018-09-05 19:45:28 +00:00
d69bd91356
Ewald test fixes.
...
Former-commit-id: e39e837ac508c89b771e6f96b1fb244f2b7b2e05
2018-09-05 19:07:41 +00:00
b707f65d83
Ewald sum first test compiles
...
Former-commit-id: bb63ffdade407900478c26f2e10bc0ee8efb5154
2018-09-05 18:50:02 +00:00
e11f995b52
Scalar m,n indexing to allow n = 0.
...
Former-commit-id: 4b6f2f3611a00e2019b54bfe73c407baafdd8355
2018-09-05 12:39:02 +00:00
16ce3a6ba8
Sigma0 ready, it's time for writing some tests.
...
Former-commit-id: 956254dcd4c337374d945465ff228fc40595fc3e
2018-09-05 11:09:22 +00:00
03ab9755a5
ewald.c compiles
...
Former-commit-id: 7bcd240f3d9b5aba233550e4242736e700f96c35
2018-09-05 07:58:13 +00:00
858e997981
Ewald short-range part etc.
...
Former-commit-id: 181d2da97f80dfcbe942d27819d831895a2df263
2018-09-05 09:07:03 +03:00
fb7b84e066
Note about argument order in translations.h
...
Former-commit-id: 38214dbf55ad1a4cb6b168d8aad9422f000a8cf0
2018-09-03 19:49:33 +03:00
83253bfc0c
Dudom
...
Former-commit-id: ce1f24b4b792b797985113d2c76f2191847c91ac
2018-09-02 06:19:50 +03:00
6c09121a5d
SR ewald sum in progress
...
Former-commit-id: 927486c4e73f5d60dd1f3c94ff5b4878506a5e17
2018-08-27 11:39:29 +00:00
7c0f285c23
Jdunakonferenci
...
Former-commit-id: e734bb63665d03b986a98e45f937979eacab58c4
2018-08-27 10:28:34 +03:00
758c37b2b2
Ewald summation LR part, stupid.
...
Former-commit-id: 9795ad00b41e83c30feb027853a13959d8b506ea
2018-08-27 09:45:11 +03:00
467c82c444
A switch safety default statement.
...
Former-commit-id: 83924f9b7186028b9775fab3e0f1b12ecbc309f0
2018-08-27 07:50:37 +03:00
ee0086ccf5
Ewald sum prototypes
...
Former-commit-id: 967f344c65508e86373034e2a09932b5e1218d51
2018-08-27 07:50:00 +03:00
cd937e73eb
Rename macros for old "ewald-like" sums
...
Former-commit-id: 7ac883fff074a19f3418bf78179d7d7135f3fa41
2018-08-27 01:13:37 +00:00
e84483b2e8
A stupid shift function for points2d_rordered_t
...
Former-commit-id: bbba5408081965d8550d78fed5b7569c5cff95b8
2018-08-26 19:36:45 +00:00
60e1490d74
"Annulus view" for points2d_rordered_t;
...
+prototypes for functions inspired by lattices2d.py (not implemented)
Former-commit-id: da46b26573e3fd23b3cb3e8a0fe20c6bc3dff3e6
2018-08-26 16:30:47 +00:00
cddedad752
hexagonal lattice generator (gives correct results,
...
but valgrind issues some warnings).
Former-commit-id: ea5ced6206d1a75dccb5e72ebb4775ca3d77bfc3
2018-08-25 12:13:10 +03:00
91523005fb
Shifted triangular lattices
...
Former-commit-id: 5d37f291890930d0b3ed6cbcec16ec6eba6077c6
2018-08-25 01:13:27 +03:00
883926daac
Triang lattice generation fixes; now finally working
...
Former-commit-id: 27a609231d8a262ebbf93e68f400c664480f5f06
2018-08-24 10:54:49 +03:00
d9285c28dc
Triang. lat. gen. fixes
...
Former-commit-id: f1bd8375c4a1e10aa922dfa922a18eaa22fe07ce
2018-08-23 14:33:03 +03:00
e6217bd363
Triangular lattice generator
...
Former-commit-id: b3b2bdafacb2cc91b1ebb28ed48b1549451e528a
2018-08-23 14:18:27 +03:00
ca454669d1
Dudom doopravdy
...
Former-commit-id: bc76e84f71750f47f07a3a08bf49044dc9f1ae70
2018-08-22 19:22:11 +03:00
ec7edda67e
Unfinished generation of equilateral triangular lattices (dudom).
...
Former-commit-id: 4cc4da2e9755c279aba0d14c296f76de2cbebd04
2018-08-22 17:14:07 +03:00
4e7bc364ac
Lattice sum constants fators
...
Former-commit-id: 0337b5e459ad57ca81c4c903f1bc4446ec7e5566
2018-08-21 15:13:42 +00:00
7093ff3add
fix incomplete gamma for negative x; tests
...
Former-commit-id: 688dc830c0b9396ceea7f503783f62d760ccf601
2018-08-20 16:29:36 +03:00
f273a46a9a
Incomplete gamma functions for complex second arguments (needed in
...
Ewald summation)
Former-commit-id: 409630d01d58f8f4e69dceb3cd59af22576acc41
2018-08-20 15:25:08 +03:00
6314a21eb0
Note smash stacking bug
...
Former-commit-id: 6b73fbac57463b6f391fb73dfd243692b2434690
2018-05-18 07:12:15 +03:00
fb78c7fa48
Check argc
...
Former-commit-id: 11ffbe17d94708b8755f3a228040e723c987b248
2018-05-17 23:12:52 +00:00
c4a6841973
Fix filename
...
Former-commit-id: cbea92bd158077948efb2a8ec933e01fd4132822
2018-05-18 01:59:13 +03:00
f42cdb8f6b
Calculating W with "smarter" I/Owq
...
Former-commit-id: 4155eaf7aab80dc121976555f8595f7c1549af84
2018-05-17 22:22:11 +00:00
7c55453287
fix k loading in loadWfile
...
Former-commit-id: 93cc473f2bfd4229a5290ede85b3cd4b78b50694
2018-05-17 20:15:08 +03:00
6049c8425f
Loading Ws files
...
Former-commit-id: 6d72c394d5b5817efc8ecbdcb5add071111bbf2d
2018-05-17 13:00:44 +03:00
294ed51075
Preciser name
...
Former-commit-id: e0df33a7873d52adb6e2a73c3c94f1d94a699371
2018-05-17 06:04:03 +03:00
a7e74d7bf4
Minor tweak
...
Former-commit-id: 3e8bcfa06b17bd6defa0a60f0f394d9ef4cf14a8
2018-05-17 06:02:05 +03:00
d00ffb2de2
Loading W lattice sums in python
...
Former-commit-id: 041c0d9b2c2be5f9392b09a1a22ef0300a1555cc
2018-05-17 06:00:01 +03:00
cbab332c34
loading tmatrices from the new scuff-tmatrix versions
...
Former-commit-id: fe8b6c63e859ea18cf3415deee38258aa7bde50c
2018-05-16 21:04:15 +03:00
12f9191a09
Test the translation operator array function
...
Former-commit-id: b2ccef5adc99d27e24e730b817ce40ae0c98d4c2
2018-05-16 13:01:14 +03:00
961baedc61
Test array version of translation functions -- incomplete.
...
Former-commit-id: 191be54debe2306df7133ac4f48202e94e87cfa2
2018-05-16 05:05:20 +00:00
1cc1793f57
Fix memory corruption, python package installability
...
Former-commit-id: d9d89ff20b67132e8d88d55b206a8856a395f1f2
2018-05-15 14:37:05 +03:00
65e8271feb
hexlattice_ewald: už to něco robí
...
Former-commit-id: c55716f7ac150413bd0c5891eba4995ea521fffe
2018-05-15 11:03:33 +03:00
81803d16a4
Hexlattice ewald summation compiles
...
Former-commit-id: 4bdbd08da64527e77926f66656ef1b0b81546cdb
2018-05-15 01:47:07 +00:00
2b00af241e
More 2d vectors features
...
Former-commit-id: d260aeb125cbefaefcadd375c148ce06e8ba96be
2018-05-14 23:15:29 +00:00
8123af47b3
Triangular lattice generation
...
Former-commit-id: b747cba4af2cd1fefe5420a551d3524cc184adca
2018-05-14 20:05:31 +00:00
5365ae97d5
hexlattice ewald: lattice generation
...
Former-commit-id: 1b7494125603332d5bb2ffb3e607095452661c50
2018-05-14 18:38:49 +00:00
120a18a514
Kahansum fix header
...
Former-commit-id: 1679d5170dedf5ef3218182b9e57e8f4f56c4737
2018-05-14 18:35:28 +00:00
4bfd0ce717
Some 2d cartesian vector functions
...
Former-commit-id: f5de4b53cee352d5c1866dfc0a771f462b50af7a
2018-05-14 18:00:38 +00:00
41366c175d
Translation operators long range part fourier transform
...
Former-commit-id: 7c5e6f557f3334f42e0b3bd955aafdefa775e863
2018-05-14 17:15:12 +00:00
b6e1663619
Fix comments and limits (at least I think it's a fix)
...
Former-commit-id: 72f1cddf58f6e6a2e01d1e87174c147c38ead0dd
2018-05-14 15:58:32 +00:00
8bf9a1c54d
Fix besselbuf sizes, start implementing short-range parts.
...
Former-commit-id: 7858c87377afe9e6484f6bd906d2fabfb9953945
2018-05-14 10:02:15 +03:00
51d354985f
More comments
...
Former-commit-id: f7abe9035ffeae9e5e22c091ca2b0e034d2b5145
2018-05-14 07:40:08 +03:00
2da546f7c2
More comments to bessels.h
...
Former-commit-id: b0a922527c704ac1532db6042239bddab641915c
2018-05-14 07:04:05 +03:00
c0f23fce55
./dipdip-dirty stuff moved to ./qpms + comments, asserts and consts
...
Former-commit-id: 6005fcf91ca007b7e6d7093d1e82a0a305f28ffd
2018-05-14 06:52:32 +03:00
a22b6b5712
Cleanup
...
Former-commit-id: 3a84f7eb73045e4c1ca6e380f9d1746fb9b870c3
2018-05-13 07:18:56 +00:00
1cf7014415
Making reserve in bessel buffers (TODO check the actual size needed later.)
...
Former-commit-id: d062dbb2a6cda23678b4557ce510aa0426a2f73a
2018-05-13 07:02:18 +00:00
6a6a3853e1
Fix regression
...
Former-commit-id: 89b21f29bdd06afcb3d49a8532d3a0c551f21a22
2018-05-13 00:15:02 +00:00
e9b97ba808
Translation coefficients now correctly account for csphase
...
Former-commit-id: 13bf2de0847b57fe8723968e00000a4ea6bfd315
2018-05-12 07:03:34 +00:00
75e0d135d3
csphvec_reldiff version with tolerance
...
Former-commit-id: f2ddb1fd9c55aff96b1e9f4145cb93bf255b6318
2018-05-12 06:09:13 +00:00
9bf0736dd4
Fixes in less used functions
...
Former-commit-id: c90e785fd2f7a1672447d4d3136ce7c443dc1b8e
2018-05-11 19:13:02 +00:00
e55847425a
different tests of vswf translations
...
csphvec_t norm and relative difference functions
Former-commit-id: 39addcec6e5429e82698751427ffca03168569e3
2018-05-11 14:29:58 +00:00
9e2ad963f4
Xu's antinormalisation (broken, though)
...
Former-commit-id: 36ce5c8fdb1e63fe790cb40097f22b38fb2dff00
2018-05-09 08:51:41 +00:00
8f6181ced8
[IN PRO6RESS] Xu's antinormalisation
...
Former-commit-id: 577e58118d7da93b927035b4e6e91c6c4cdab485
2018-05-08 15:39:12 +03:00
45edb30a62
Split Xu and None.
...
Former-commit-id: 3a7198907df8d1cbcb41ad7f0923bc8757183d83
2018-05-07 03:46:55 +00:00
0b4044f267
Fix translation coefficient magnitude for unnormalized waves.
...
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
1665474b3d
Fix translation coefficient magnitude factor for power norm.
...
Former-commit-id: 645b9b3517af9d2c2a9ef3e0223307d21f3c89fa
2018-05-06 20:38:33 +00:00
1cf9eac0ba
Revert accidentally deleted code
...
Former-commit-id: 0644367bdab1c407898a6e869c21b07f392c9c53
2018-05-06 19:29:20 +00:00
5e45afad38
indent
...
Former-commit-id: a56647c77be3363a71248e7ade21dd52b1d515a8
2018-05-06 19:13:10 +00:00
f943cc0cdb
Found a working set of parameters for the VSWF translation.
...
Former-commit-id: 3b36597e152bd89e6251e34d549fe1db3ecfd955
2018-05-06 17:34:35 +00:00
430e5b2a6b
Update the Xu table translation test (TODO the .fodt file)
...
Former-commit-id: cd4f3cbc1c451a790d2e06691d083e85ceab41fb
2018-05-02 21:17:06 +03:00
20595e0781
Xu Table test of translation coeffs: fix erroneous table entry.
...
Change output format
Former-commit-id: dc3dcc3ce9abd84cfbd7107d2953c64fffd219de
2018-05-02 19:47:35 +03:00
34557fe5a4
Move translations table tests
...
Former-commit-id: bfb7f991c86f2cb2e25cf7444854d9647ed0f31b
2018-05-02 14:02:39 +00:00
1277faac91
ray plane wave test - fix missing columns
...
and it works, so the error is in the translation coeffs...
Former-commit-id: 13ca4eb13352ee7ac899afe359250f54b2783d86
2018-05-02 08:23:26 +00:00
0a7da94b4f
Fix "zero" ray in plane wave test
...
Former-commit-id: cd30bf7acb9c68bc325fd60524a3a21df26629bc
2018-05-01 20:13:39 +03:00
7eefd445e0
New test code for plane wave decomposition
...
Former-commit-id: 6fc69078608e26184fafdf3f161ff3f084c56aa3
2018-05-01 19:57:02 +03:00
e3713d61a3
Ppfac for the "new" B-coefficient
...
Former-commit-id: aea661c0419d2b619e79044960728a225a7f7132
2018-04-26 11:13:15 +03:00
bff06d61d2
fix uninitialised value
...
Former-commit-id: 22535c732f1c6ebb7e97b73e32d88149670a9071
2018-04-25 22:38:04 +03:00
fbcd9d12ff
Small fixes
...
Former-commit-id: 100df715f56500e605ee77fd86afec8153e3225a
2018-04-25 20:37:34 +03:00
99bea1c9b7
More convenient output order
...
Former-commit-id: f71accc9a5bbbaeb2893ef4acbf8ca3664192169
2018-04-25 20:25:08 +03:00
73d76f6e25
fix identifier
...
Former-commit-id: 465c243162b27608dee36388d48071143f788a9d
2018-04-25 17:20:43 +03:00
244d6b7037
fix format strings
...
Former-commit-id: 04ba94c6f41a94f4b5b90e5dfe5879c3b7533637
2018-04-25 16:25:42 +03:00
eb47cc2e6c
New test approach for the translation coeffs
...
Former-commit-id: 26c9ee06f12c3f5b48921be530812707d81826c7
2018-04-25 16:08:55 +03:00
c2ee695633
Fix kahansum init
...
Former-commit-id: 306596052fa88952fcb182f69d79315fa9c24020
2018-04-02 20:49:27 +03:00
a9c04937f3
Various uncommitted mods and fixes
...
Former-commit-id: a9c5e0b73d23eae4b8b5fe5223f21a391d321b1e
2018-03-28 18:28:33 +03:00
d0890b9d91
dudopráce
...
Former-commit-id: 4fd98da0231d2df8a1a8d9ceeca0a8a4ecc1ff1e
2018-03-15 02:26:00 +00:00
e06cdd3171
Dudom. Implementace besselových fcí v chodu.
...
Former-commit-id: 63827799543f410dfb1a83cab7ca10287d76f7c2
2018-03-14 17:17:52 +02:00
5b5e77f985
Kahan sums 3
...
Former-commit-id: e34f5bbb16a95c4d5517121454a4d5229bcb50c8
2018-03-13 10:57:08 +02:00
ad2815434a
Kahan sums 2
...
Former-commit-id: 0d8c588c1770d76fd7db37e003e357f0b1bc4988
2018-03-13 10:54:32 +02:00
cf340560af
Kahan sums 1
...
Former-commit-id: e3a1c66347d2bb05162560b526618eb8c248de04
2018-03-13 10:54:07 +02:00
93137b29b3
Replaced (probably wrongly implemented) Xu's B coefficients with Xu/Cruzan B.
...
Former-commit-id: ea0f90e263c7e41a60bb1aeda0dc5efa2021b3dd
2018-03-08 10:31:11 +00:00
2cab9c1307
Dudom
...
Former-commit-id: ade18052fd1fbc4c02557c8fad65d66ad0272f47
2018-03-08 00:14:15 +02:00
4b7797edaf
"fix" the q ranges for the B coefficients in translations.c
...
Former-commit-id: 17084dd0b57cb4271c67d5d95b7e033c3968276f
2018-03-07 21:32:05 +02:00
6474ceff0b
Testing translation coefficients – found some irregularities.
...
Former-commit-id: 1f4791f3c6447de48229ccc4eb5a59c6cd7a2968
2018-03-07 18:44:32 +02:00
93ac5730b2
gaunt coeff generators mathematica
...
Former-commit-id: 43fb56d338faf193083035ab4ae4da115ca0bbaf
2018-02-13 01:45:26 +02:00
85ef4d7a70
Precompiled tabulated version of gaunt coeffs + tests.
...
Former-commit-id: 3fdd540ca817b1d5cc576b54baa3e8f42bd958ce
2018-02-12 23:39:51 +00:00
1a95827149
Test translations. Gives terrible numerical results.
...
Former-commit-id: d0315028193ba3e951c2f569d21c62035417327a
2018-02-08 10:23:31 +02:00
1829dcd58d
Xu test more or less working for small n, nu.
...
N. B. incompatibility with old Taylor-like translation coefficients
Former-commit-id: 506c15d318b673cc38d0e137efbc55b2687dde7c
2018-02-08 06:23:34 +02:00
d5f47c1844
generalise translations; does not give right values yety
...
Former-commit-id: 89262c325c2c2b619d1b5b7b7fd70ef3d02b0c41
2018-02-08 05:01:41 +02:00
e689df15fd
fix broken syntax in translations.c
...
Former-commit-id: 46444199859568e0a34bceadef5a017f6bcb7480
2018-02-07 17:33:08 +02:00
de45a9e38c
reorganisation of the code
...
Former-commit-id: 2efe6a07fa27aa2a159dfa83959e9580b3f53809
2018-02-07 15:39:41 +02:00
b51b1dc2b5
Wrong radial part of longitudinal waves -> BUGS file
...
Former-commit-id: 6144e79efefcb54b43e85b1b3c14ef9d907bb336
2018-02-04 22:23:02 +00:00
4dc151d5b9
Correct plane wave decomposition at origin (wrong elsewhere for longitudinal waves
...
Former-commit-id: 4dc70fde23e31828fb959da429d716bd39e84e47
2018-02-04 15:40:13 +00:00
dbc118e712
Plane wave decomposition now works for the transversal part (not yet longitudinal)
...
Former-commit-id: 83dadf35d24a66c7576395f6f156f5e7586551cd
2018-02-04 11:43:42 +00:00
6198a992f9
Forgot the test...
...
Former-commit-id: 88ae72c3ac9e3c0bda5f80d2ea46440687710e72
2018-02-02 14:23:47 +00:00
f458e94995
Plane wave decomposition compiles but yields wrong results.
...
Former-commit-id: 0cfe82f1efe0e68d41a2f4bf315dfac4618cf435
2018-02-02 14:23:15 +00:00
7988b4e942
Dudom
...
Former-commit-id: 14be6634a87694d70a8b29a5ddf5ec4399b9c691
2018-02-01 17:04:51 +02:00
00f9f5234a
Jdu do práce
...
Former-commit-id: 3be0f5adda5334dae7397d21b6d48835a190632d
2018-02-01 04:40:45 +00:00
Marek Nečada