c632ee36c5
QPMS_UNLIKELY macros to qpms_error.h
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Former-commit-id: d879a2105fd35a7d17f090842b03286fd310fbc1
2019-09-02 12:03:27 +03:00
cabe764640
Implement an API for Beyn's algorithm with standard C arrays.
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Former-commit-id: 645490de63f802c8a41f3bad1845cd29e0c3d823
2019-09-02 11:57:56 +03:00
bc703cbcca
Beyn pure C api headers
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Former-commit-id: 0e1da18ccf552d496eed4a073611c57d5e9619ba
2019-09-02 10:33:07 +03:00
537c4b2d37
Beyn solver new API
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Former-commit-id: cb242415d66acebd42aa6c12ef74696f5dea85de
2019-08-31 14:35:56 +03:00
4c21fde628
WIP rewriting Beyn API
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Former-commit-id: 0579928c1aac32ec82db0364080d46fcce7721a6
2019-08-28 15:12:42 +03:00
1aa9890155
Reindend, add also the 'coarse values' calculation
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Former-commit-id: 2dc73a2875823cae187585787bd4d344dea232f9
2019-08-27 20:41:30 +03:00
5471367aad
Finally reproduce Reid's implementation.
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Former-commit-id: 215088edddd93c79b4a4ad3ee9836595bcc69167
2019-08-27 20:10:28 +03:00
4d4ab9936b
Variable Lovász condition parameter
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Former-commit-id: 726d5c1b1dc03a5b11f8d7b32e6bf589efec369d
2019-08-25 21:17:23 +03:00
953132e4c9
Force doubles in the LLL-reduced array in numpy.
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Former-commit-id: 70cffb53ff5b15515da8dd8ac18f74721f2c3b48
2019-08-25 19:27:45 +03:00
0ea3510575
Lenstra-Lenstra-Lovász lattice basis reduction.
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Former-commit-id: 3ada9f1ebf783d07c31671fd81cb6f7d6fe6187b
2019-08-25 18:58:05 +03:00
c0c44c11b6
Add some excessive checks for matrix inversion results
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Former-commit-id: 229cdff48f8103cbadf00bbc92c11fa19e51a4b0
2019-08-23 20:09:21 +03:00
51fa6f1dd6
Try to reproduce Reid's RNG
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Former-commit-id: b607cb40b9ac77970e0c4250cf033d22554de815
2019-08-23 15:05:23 +03:00
93d34c9830
Probably wrong target to zgetrs
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Former-commit-id: 4d22626121778d77d61f4fa9f600fc87b91c1bec
2019-08-23 14:31:14 +03:00
8666657fcc
Beyn fix memory leaks and swapped arguments in zgeev.
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Former-commit-id: a63ba1bbd2ce50f664a419e4742fcead2fb355e1
2019-08-23 13:49:32 +03:00
e898fd5ad8
tbeyn does not crash anymore but the result is wrong
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Former-commit-id: 3288074674f1a3f61b43d905a96c865fa32faccd
2019-08-23 12:20:51 +03:00
26e7d9acee
Merge branch 'master' into beyn_without_unitcell
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Former-commit-id: ee56e6d72638fe01117d50fd78bd1eeeabf5f518
2019-08-23 11:27:01 +03:00
947f499bbf
Print the argument return value in QPMS_ENSURE_SUCCESS.
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Former-commit-id: 2aa9742b6bb1a10b963a197419af7ef57b7999c1
2019-08-23 11:26:22 +03:00
142d97d484
Beyn's method test (fails)
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Former-commit-id: 535a94df45d1ddd6b23b6c94a8167ca969389099
2019-08-23 11:16:46 +03:00
32c9c2a434
qpms_error.h remove implicit dependency on stdbool.h
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Former-commit-id: 8d6d3f0cf0e33e8f9401559625f7b3261d140cd6
2019-08-23 09:40:45 +03:00
cf9892279d
Beyn ready for testing
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Former-commit-id: b058f06d1f4d80e366c2375764b0c7a0f252568b
2019-08-23 09:34:19 +03:00
6e875d65ae
WIP Dealing with the Beyn clusterfuck (compiles now).
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TODO inverse M -matrix
Former-commit-id: eb2a37128c04c10406dc65eca7d47152b4d93db9
2019-08-22 17:02:53 +03:00
b52942a5e5
WIP real->complex cleanup in beyn algorithm.
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Former-commit-id: 2cfe5b0c87924ab04255d36e46ee3c603f25ba6d
2019-08-21 13:05:17 +03:00
3fb9f23af5
Add Beyn eigenmode solver
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(cherry picked from commit 9ed6ee319a1d0b295ccbd690e7c0c0261111b456 [formerly 896e706a2da075c178b7e736761bdc01e4ea9800])
Former-commit-id: 6de5c14d48258b6105b76eb4fab5b555284caaa4
2019-08-21 11:57:22 +03:00
ad3d2d8071
Fix incomplete gamma via continued fractions for complex z.
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Former-commit-id: 13ae61b958919bfcca2d3828bc7d38b0b6cbf77b
2019-08-20 17:31:43 +03:00
ce905eb0a4
Expose my incomplete gamma function in Python.
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More sophisticated GSL error handling
Former-commit-id: 4233d01d8aff64b00502c55cb50b54faa5c25ceb
2019-08-20 12:46:28 +03:00
a66f04a8c2
Continuos fractions for incomplete gamma, extending the domain a bit.
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Former-commit-id: 838b5bd6c34d37348253aa21f45bb7601c8a6abb
2019-08-19 16:54:44 +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
02e4e9c308
Some doxygen to ewald.h
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Former-commit-id: aa68c91e6e6546b36a73c1c315e074f74905657e
2019-08-19 12:02:22 +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
0b0ebf2bce
Start modifying the tests structure.
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Former-commit-id: 2e95b72fb3258fddd75a3b9c2ab23aa53b0a9d9a
2019-08-17 13:57:24 +03:00
5820de30ef
Ewald.h doxygen
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Former-commit-id: b89871b97680d5262637e7c1af2186c1d1307a84
2019-08-17 13:31:38 +03:00
7b8e7d39e5
Branch hints in frequently used inlines
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Former-commit-id: aff247930de71d535e5cb455828f993b244053a2
2019-08-17 12:02:08 +03:00
3e6f004605
Compiler warnings, doxygen fixes
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Former-commit-id: 2686ab2db0a61327db1ef5ce3799f3e88fea0f49
2019-08-16 11:17:59 +03:00
03188d43f7
Fix the integrand for axially symmetric T-matrices.
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Forgotten jacobian, FFS.
Former-commit-id: f9a409bd1f5af78bb460d4bd3a9aadf78cebc2a7
2019-08-16 10:05:23 +03:00
5e2dcf2100
VSWFNorm IntFlag / IntEnum fallback
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Former-commit-id: f1cc46f208bdceac972409836a238a56966277a4
2019-08-15 15:19:54 +03:00
4bbdfbfbfc
Convenience methods in cymaterials
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Former-commit-id: dc27285f1d23c0cda3c9d80fe073aafc86f77277
2019-08-15 14:27:36 +03:00
5a9219a4f6
Expose single vswf functions to cython.
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Former-commit-id: 7fd1183cdab2d6f60b446879a875dab4d673da73
2019-08-14 11:04:42 +03:00
1bf9c0b44e
Cython bindings for "pi, tau" functions
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Former-commit-id: 74edc5a7a431a190150c4e1cbb3563809c6b9c01
2019-08-13 17:18:39 +03:00
f62cfbe7a0
Test whether single vswf and vswf array give the same result
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Former-commit-id: ad74493b0f8854cfda302d8c98f2cdc216bc276c
2019-08-13 14:38:02 +03:00
7a0386086a
Functions to calculate the R,Q matrices for axially symmetric particles separately.
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Former-commit-id: 0861a9014f293153b786b879bb3803d5ee002b56
2019-08-13 13:30:48 +03:00
4ac2a7b72e
Fix word in doxygen.
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Former-commit-id: 89ec5ba36cfe23b33331984e06b4de386db93338
2019-08-13 11:27:38 +03:00
2e037550b5
Build libqpms as shared library.
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Former-commit-id: 218d30a8502e5ea5814e4d8e119b750ca93d257f
2019-08-12 16:33:54 +03:00
82337ca07f
WIP T-matrix generators debugging
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Former-commit-id: e3708a28b1fe62522fa45527452d2aa1c37bca49
2019-08-12 11:18:25 +03:00
8ec697a1dc
Constructors for (some) T-matrix generator types
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Former-commit-id: d936f5c0b9ee3a3ed8c256b1064c245d04e54c75
2019-08-12 05:41:36 +03:00
5094fc1bc4
WIP cython wrappers for T-matrix generators
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Former-commit-id: 8f3cabbc8039e8096d91bc4c21bcb3380638820d
2019-08-11 23:37:25 +03:00
d00e46b908
Custom python EpsMuGenerators seem to work
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Former-commit-id: b3a38dde88b019182fcee4e62028b93fe0bf7aa5
2019-08-11 19:11:43 +03:00
4572322553
Experimental support for custom python-defined material functions.
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Former-commit-id: acf19bb2537505922110d7de46cee52e76811637
2019-08-11 19:06:50 +03:00
6c73a964d9
Fix cymaterials (bad dereference)
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Former-commit-id: 3480b7c8ed9d34370a092f700dd623676d70e64f
2019-08-11 16:19:37 +03:00
38ecd6bce1
Material generator cython wrappers (partly broken)
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Former-commit-id: 881a182939bae3cccb545d51f1d138997bdf9c5c
2019-08-11 09:43:45 +03:00
7e010fda1d
More specific imports
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Former-commit-id: 47a8ca8ef3375d0bffa1776b923cc06bf7496b94
2019-08-10 10:54:34 +03:00
56147ef91d
More specific imports
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Former-commit-id: cb3923358702d42e2453bcbfd9712178731a082f
2019-08-10 10:15:08 +03:00
1aa64248fc
Split away CTMatrix, TMatrixInterpolator
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Former-commit-id: ca92a0938f12fda858794b203e196366f2466a6f
2019-08-10 09:55:50 +03:00
6ea386d759
Split away MaterialInterpolator
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Former-commit-id: a882ac5e1a6fa38137fa9059fda53c671534128b
2019-08-10 09:40:59 +03:00
5d1f05984e
Split trans_calculator to a separate extension
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Former-commit-id: eb6a55246e0fab6078906e317e31611f385a677d
2019-08-10 08:57:24 +03:00
0504f98bc0
Make the splitted setup work
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Former-commit-id: 9c8a7e4d1131c40ceb27a4b1a9c54d80c319394b
2019-08-10 08:08:16 +03:00
371a8a5f7c
Start splitting qpms_c.pyx
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Former-commit-id: bb2e68dc4cb7f85769ddaf5533298ab1f0e84f5b
2019-08-09 21:54:13 +03:00
1ef0c0ad4e
Update qpms_cdefs.pxd
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Former-commit-id: 77ffd62660d9cc0c109c6a49290ea2f3f6f2a54e
2019-08-09 17:45:12 +03:00
d632405b32
Generic T-matrix generator type
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Former-commit-id: 84c3a0a8a1cafe2f1c3ed05cf1528e5f80443b70
2019-08-09 17:22:56 +03:00
053c4c0b57
T-matrix for axially symmetric particles; untested
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Former-commit-id: dfc7a0771a52df097a2afba172bb286369f085a2
2019-08-09 12:55:20 +03:00
f5288318bf
Fix formula in notes; axial T-matrix WIP
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Former-commit-id: a94506c8f40e20b425167bc56fd632cfde335a7a
2019-08-08 22:52:06 +03:00
beef0ea9b8
WIP T-matrix of axially symmetric T-matrix.
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Former-commit-id: b699e21f6693607b1a790cbdf7a0d7986c6ddff9
2019-08-08 22:18:42 +03:00
c3831eec52
General optical property generator prototype for isotropic materials.
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Former-commit-id: 327109fe99334febe5a69c9028113555a0c89dba
2019-08-08 17:49:45 +03:00
c4ed9852a6
Lorentz-Drude permittivity model (+LD params for Au, Ag)
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Former-commit-id: 76878ee0ec2dd9c7db06febe4266f5537e5d9376
2019-08-08 17:16:07 +03:00
8158cef41c
Move material properties-related stuff to materials.[ch]
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Former-commit-id: 0039b167488c5aca55ea1912e43ec3ab8b289c1e
2019-08-08 15:33:06 +03:00
3f25161e21
Correct orbit particle index type
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Former-commit-id: bf7c240d62ea661e22e320cb26be7ee06a058832
2019-08-03 12:51:27 +03:00
d2d0eba40c
Use higher precision in some 2D irrep matrices.
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Former-commit-id: 9d6fa78f2157601fbec4fee16a1c51c093333d9b
2019-07-29 21:38:43 +03:00
22d9f05ef8
This might somehow more stable
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Former-commit-id: bc836c111d6a0bd14aa539c7d35e8987ff96d3da
2019-07-25 07:59:43 +03:00
b939b1c177
I realised this approach is wrong.
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I must do the quaternion sorting in otherway, probably using a separate
tree for each component (then what?).
Former-commit-id: 6de715751ddd41f6ffc72b274cadf58a765b3edd
2019-07-24 19:06:29 +03:00
1b63d75153
PointGroup cython class, fix many bugs (quaternion ambiguity).
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Former-commit-id: 16835b9f03c4fbb28c414ce9844cabb30aabfb00
2019-07-24 18:26:12 +03:00
6a34c71017
Point group element generator and subgroup testing
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Former-commit-id: 8d3e89facdac8e0744ada736d5b7453f23dc9ddc
2019-07-24 14:20:50 +03:00
36ea30952c
Move stuff from pointgroup.h to pointgroups.c
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Former-commit-id: 70431c71975fdbe21be76cf4d28f1f59614bd577
2019-07-24 11:28:44 +03:00
46e82e55e2
Untested generation of finite point groups
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Former-commit-id: d61677f79685f69ba59f2f81ec7737b70b42d218
2019-07-24 11:13:13 +03:00
d97945a43e
Make quaternions.h compile at work (+ ATOL constant macro).
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Why the hell did it compile at home, but fails at work?
Former-commit-id: 5237d9ffda0a2ad3defd22f74dd4ccc3005d7952
2019-07-24 11:00:11 +03:00
e048a78055
rename wigner.h to quaternions.h
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Former-commit-id: 190a4795704233f6743e3cf1b873e4cd8dae3936
2019-07-23 23:06:44 +03:00
0530895f84
Draft generators for finite axial qpms_pointgroup_t.
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Former-commit-id: 0a9eba27d584038be532bb1590b7d5b6b98fba1b
2019-07-23 22:57:36 +03:00
1f8d146b13
Quaternion fix constants, approximate equality tests etc.
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Former-commit-id: 91528cd0141572528a149bbbed074e17a1c19f58
2019-07-23 20:55:33 +03:00
859a3a11a8
Draft abstract t-matrix type
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Former-commit-id: dd4e9f9ed7f50b5f6db3416d478c8b37a9d4e5b4
2019-07-23 17:21:56 +03:00
0ffee1a073
Solve scattering problem using LU decomposition.
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Former-commit-id: 32388ecc2da5d60a3b3616a765c0ecaed87fb4fd
2019-07-23 15:50:31 +03:00
5758c5d587
Reverse modeproblem matrix sign so it applies directly to scattering
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Former-commit-id: d05f8207bd86263ecdc93d3838e948c4fe90359a
2019-07-23 08:43:25 +03:00
e05a79483d
Apply T-matrices on incident fields vector.
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Former-commit-id: c1cfd5a2c24651f55325d73430387a4e87276d48
2019-07-22 16:56:03 +03:00
ef118d2d88
Access BaseSpec normalisation convention; minor tweaks
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Former-commit-id: 3000084f187ac4d3f5e74c1ad27dd70097b9edd1
2019-07-22 12:25:57 +03:00
c6e666f4e6
Error on (temporarily) unsupported normalisations.
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Former-commit-id: b7ed7054cd4f717a430f9ef546f1d9967748edd7
2019-07-22 11:22:21 +03:00
d01ab445fe
Cython-wrap additional translations.h functions.
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Former-commit-id: 4b1ad54f40167f66b6788cb2976ca854b7971a5e
2019-07-22 10:08:09 +03:00
29a521db81
ss irrep acked translation matrix attempt
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Former-commit-id: 2d90bc2a40a7714eb3fa795b9fa9770387373513
2019-07-22 01:08:41 +03:00
9c7d69dc5c
Get rid of dependency on Moble's quaternions.
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Former-commit-id: 182aeda66992aa43c2c172c28a199feba0d6878f
2019-07-21 23:37:25 +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
5aa855af19
Definition of a structure specifying any 3D point groups.
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Former-commit-id: b329c8136605e0b8c20bd1c2e562a52829e4c4c8
2019-07-16 16:05:17 +03:00
3a1adeaa25
Use errno
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Former-commit-id: b1a8d1a27501cbd6fe57f42c5efa630862b60748
2019-07-16 14:25:30 +03:00
a63348d414
Avoid silent crashing of TMatrixInterpolator.__cinit__()
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Former-commit-id: fb6bfc9f52b8d0dadf89c93835360bca54cb66c9
2019-07-16 14:06:55 +03:00
a315923750
Fix doxygen from previous commit
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Former-commit-id: 4a4f9ba3b931d996bd0b7b4bae7b685b83b92a37
2019-07-16 08:23:39 +03:00
261ff9456f
3D point group classification enum type.
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Former-commit-id: 70d88ebed3826a674780be401ee012d3701e960e
2019-07-16 08:14:59 +03:00
110723d4b1
Fix some weird newly appearing errors.
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module_devel/scatsystem.ipynb however still crashes
Former-commit-id: b5385a90a9a94d21e07a46eed4f5386cb5fef12f
2019-07-15 18:11:50 +03:00
ee86a20fd2
Cython nested union declaration workaround.
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Former-commit-id: 283cd4a381b95928321a1b8b38ec5692cf657aba
2019-07-15 17:26:32 +03:00
911f6b758c
WIP cython wrappers for plane waves in scatsys
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Former-commit-id: 42cf85afc93e9cc63291b7030a7129a21e098826
2019-07-15 16:36:37 +03:00
ebefc07e9d
Implement plane wave expansion on scatsys; untested.
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Former-commit-id: d54d13d1e1994a0b9cba0860e7095063b23ff276
2019-07-15 14:39:08 +03:00
9c15b8e4f2
linewrap long macros
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Former-commit-id: 5d1e1d2b626f553b63e62b34345f43984dac9196
2019-07-15 13:58:55 +03:00
1b7ede5e1d
Implement uvswf plane wave.
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Former-commit-id: 591a742362fd311d8d7fbf12b147c8324e077f3c
2019-07-15 13:00:47 +03:00
bc3780c1d1
New QPMS_INCOMPLETE_IMPLEMENTATION macro
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Former-commit-id: 0b8596d8d7f4b307d2d24b612db5212d3ffe0c04
2019-07-15 09:16:51 +03:00
02a8161d3e
Vector.h more convenience inlines
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Former-commit-id: 4e0b0331fdb50192e9518d017f6bbc46fdf1fe1b
2019-07-14 23:55:45 +03:00
8eb0f9f2ea
Convertors between csph_t and ccart3_t
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Former-commit-id: 0d081dc430d23d8431c8b22d2d9a22de5ba86695
2019-07-14 23:26:03 +03:00
7d3c3769ee
Prototypes of incident fields to scatsys
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Former-commit-id: 067b40fcba12340580acf52c0af7845c462b5a58
2019-07-14 23:00:43 +03:00
52a76f557b
Merge branch 'newnorm'
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Former-commit-id: 7c1941cb4436ab1d7920c85df4a82ccba24cccb2
2019-07-14 21:01:31 +03:00
1ec776c8a8
New qpms_normalisation_t also in scatsystem.c; python module now
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compiles.
Former-commit-id: ac877f894c124660f399bb3e70ed05ca42f565cb
2019-07-14 20:56:23 +03:00
5720e9998d
Merge branch 'newnorm' of necada:~/repo/qpms into newnorm
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Former-commit-id: 19b6714173e1e205b0d9c5fb6b853b09f892bae0
2019-07-14 20:24:36 +03:00
4eb4cdfcbe
Some updates in cython related to new qpms_normalisation_t
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Former-commit-id: 23ef001623ff6d6ffd847dfd72214aa8231ebda9
2019-07-14 20:19:13 +03:00
005bdaa2be
Use the new qpms_normalisation_t also in cython parts
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Former-commit-id: 58eb1c22724d3a94abb88d4c7b9af668a2faf116
2019-07-14 10:02:37 +03:00
0610f98854
Move some legacy code from qpms_types.h to normalisation.h; to be pruned later.
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Former-commit-id: 0078e465757bc40f574837f196a7ab0c08529db8
2019-07-14 09:48:29 +03:00
45b8233862
Tag symmetries.c with non-implemented macros etc.
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Former-commit-id: 0cf1dc127b43bdded6471501a666ce325e5528f5
2019-07-14 09:33:30 +03:00
18767faa03
Correct convention factors in read scuff T-matrices (hopefully).
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Former-commit-id: 2e53b8ab0c5e7eb86398f0044baf10a68aa48c50
2019-07-12 16:16:52 +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
a2bb53ce98
Update compiler args for test_vswf_translations.c
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Former-commit-id: 5bdca18291d4205edeadbc74e9b459a2d0ca7857
2019-07-12 10:20:21 +03:00
f239ae0afe
Start doxygenisation of translations.h
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Former-commit-id: 3b4c78f92020412ceb57b0424a95431cff4ade4d
2019-07-11 21:51:06 +03:00
bd40daccb7
Rewrite vswf.c to use the new qpms_normalisation_t
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Former-commit-id: a623d0cf1c65b6134756e76e1739f189f3d6d53f
2019-07-11 16:57:15 +03:00
616095890f
Redefine qpms_pitau_get to always use the "power" normalisation.
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Former-commit-id: 20cd5494f7e3faab4660dde15a00f948fd7391ef
2019-07-11 14:24:27 +03:00
d3ef942dee
Complete redefinition of qpms_normalisation_t
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Former-commit-id: 4e14e1430d9dda96e5c023941ea3fadebd895676
2019-07-11 13:18:43 +03:00
044dd9bdd7
Ensure dimensionality in reading/processing W-files
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Former-commit-id: e7daf090afa430d87418091df2f10eaf5da943bf
2019-07-05 14:23:31 +03:00
9bfba7077b
Doxygen, TODO list.
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Former-commit-id: 72381c6157319efecf6c62f98851df6194e2a972
2019-06-27 16:42:35 +03:00
3bb140fdd6
Doxygen
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Former-commit-id: e840ad39bd74838025a40427f44865cfe8a25265
2019-06-27 12:17:48 +03:00
1cbfb982d4
Replace PGEN_NEWR flag with PGEN_OLD_R with the opposite meaning.
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Former-commit-id: 5fef7e81addc980a7202b55fd52152981abe5cba
2019-06-27 12:15:34 +03:00
2560366137
Lattice generator coordinate system fallback mode.
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Former-commit-id: dc34ddc5b45fd3dc3220b7890e95bbb6c075ec6e
2019-06-27 11:40:09 +03:00
22a76ec7ec
PGen "fetch" methods: generate multiple points at once
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Former-commit-id: f53d71ef88f53ed4db0d127b7edad1ebcb0e766d
2019-06-27 10:13:39 +03:00
d8a13f5e6d
vectors.h docs + more conversion functions
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Former-commit-id: 28a2b617273f4fd9dea0c78f93edab55c29ca791
2019-06-26 10:14:27 +03:00
5a5f124f6b
Doxygen docs for the lattice generators.
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Former-commit-id: eb3a5149a7f3fac70e5bf882642690ef31e1d6e4
2019-06-25 20:05:31 +03:00
37b864effc
uvswf evaluation with complex kr; ss field ewald done, untested
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Former-commit-id: 63048ddf2a9260742510a4fa246a59b8360381ce
2019-06-24 17:20:28 +03:00
a3f5f98736
Scatsystem E-field evaluation WIP
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Former-commit-id: c4a3dd633f316cd3e480112d03e9f5c3de0dc64b
2019-06-24 15:12:06 +03:00
b8b4497b12
vector.h new features (complex-kr) and syntax fixes
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Former-commit-id: adc38be811b059f9eca4a119131da7250b709eec
2019-06-24 14:59:37 +03:00
f9d3d3baa0
Scatsystem field evaluation prototypes
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Former-commit-id: 987bc900c8383bcaae4b096ec9164351da54dded
2019-06-24 14:03:45 +03:00
c29a284bc6
scatsystem field evaluation (WIP)
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Former-commit-id: ee0ad31050cf194a0a6e0fcd5a176b568e1d2064
2019-06-23 23:33:08 +03:00
f63f3fbefb
uvswf-indexed vswf evaluation
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Former-commit-id: adfc6f7b57aafce70f8adfd2abe03432c283320b
2019-06-23 22:04:00 +03:00
2964c9ea99
New QPMS_UNTESTED macro
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Former-commit-id: c8f3b6f43e735b6dfa45b747395a5ad97c350eed
2019-06-23 20:30:14 +03:00
3630edeff0
Unfinished implementation of field calculation
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Former-commit-id: 331b0aa643f69ca9244a15284da4a88cb0f48746
2019-06-20 14:19:23 +03:00
77e6e7ce4e
scatsystem scattered field evaluation declarations
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Former-commit-id: 0e88a9adbde0bcf875a4a7b144d2c85102014957
2019-06-20 07:39:43 +03:00
44b5e4df79
Separate double parsing functions.
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Former-commit-id: 809f28b4b0c4bfba98a2981abf2c17c0ea0a0e65
2019-06-20 06:27:08 +03:00
692f4ffe1f
Don't be quiet when loading a NAN-containing t-matrix
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Former-commit-id: 71d3c1573b073e3edbd7693ca5848633be279998
2019-06-19 12:47:31 +03:00
ef84f9fc98
Macro argument parentheses.
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Former-commit-id: 09eac2a8c76c4e00ce7e2a0ac35e9358f4739ee0
2019-06-18 19:29:01 +03:00
5a76de1be8
Start restructuring the directory tree
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Former-commit-id: 622e0884f31c4284bd62e47527f9a96794650d25
2019-06-17 17:25:44 +03:00
88350eea0a
Ewald-summed transop generator gengetopt draft.
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Former-commit-id: 19d711aaa3ddf6b25a604526cde300b5fb673f7a
2019-06-17 12:37:11 +03:00
e66b8468f9
Use factorial from scipy.special
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scipy.misc.factorial seems obsolete
Former-commit-id: cc25ab13590b91a3c248e9a57c6cb259c47ad379
2019-06-05 14:01:28 +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
c0b2343b89
Try whether Triton behaves better if the parallelized code uses no OpenBLAS.
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Former-commit-id: ac1c17635e2d01d8a14129a90ffb43d3156510fa
2019-03-29 13:17:28 +02:00
652ab6f3ba
Debug message types
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Former-commit-id: 666a031026a363b15c01ca8cdc174fbf152dee8e
2019-03-27 09:25:47 +02:00
2ab4c55e13
Some control over the launched threads in scatsystem.
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Former-commit-id: a67102dcb367b8fe577f9d8896c9a477571c7d6f
2019-03-26 11:33:22 +00:00
f23edf0d71
Default number of threads in scatsystem.c set to 4, debug messages.
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Former-commit-id: da244d95534eabe2be07327ba174467935518a12
2019-03-26 11:54:07 +02:00
f04fd9496e
Additional functionality to Cython wrappers.
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Former-commit-id: 69c34b8ff0fb2d59ee6e62414e9999f2717ecfa0
2019-03-24 19:30:33 +02:00
8683c69c0e
Cython wrapper over qpms_permittivity_interpolator_t.
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Former-commit-id: 38b362b52a8e8f5b6defca688b0589b25a2dfe22
2019-03-24 14:47:42 +00:00
d7a64f5928
Reimplementation of qpms_permittivity_interpolator_t.
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Former-commit-id: 740c89d441f3970bdd2aa4d64d8707c74e990b0c
2019-03-24 14:28:09 +00:00
115d1d07fe
Material data interpolator + Mie T-matrix convenience functions.
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Former-commit-id: 59c9a53bff38a46e357f091c084655192faddb51
2019-03-20 23:19:29 +02:00
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
959bb09526
More CMakeLists.txt additions.
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Former-commit-id: a013013072fc854abcc7e5cc8366e1979ce4d3ba
2019-03-20 14:13:41 +02:00
31bab5225f
Initial CMakeLists.txt
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Former-commit-id: a5ddf172f707e94cb7d823750ff0e2bb0524e432
2019-03-19 14:33:44 +00:00
4475cffeba
C Mie T-matrices but demand yet Bessel functions of complex arguments.
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Former-commit-id: 101201f5d72ab0f45eefc09c860b65b6841460bf
2019-03-18 19:54:29 +02:00
2af9b83e35
Move T-matrix -related C code to scatsystem.[ch]
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Former-commit-id: e9a162c14fe5d91281d79d9af08014787cd7ed13
2019-03-18 15:04:21 +02:00
791a46b446
Fix M, N reordering in python T-matrix loader.
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Former-commit-id: dd9709a5c82c19c33877e508a3336dce43c35b67
2019-03-18 09:35:10 +02:00
98da54946c
Parallel mode problem matrix creation.
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Former-commit-id: a81323f6ba53fc5e790e489314bca98f6ae1ca0a
2019-03-18 01:06:04 +00:00
86b87c955c
Fix the alternative order modematrix implementation
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Former-commit-id: 7daaf636ca803565e2a72b03e1ce184ece24e4c0
2019-03-17 23:32:51 +00:00
7db7123c91
Alternative implementation of irrep packed modeproblem matrix.
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Former-commit-id: ed37e98423e03f96f6fb850820bfae451f505f21
2019-03-17 21:49:10 +00:00
96a6fdf7fa
Scatsystem metadata to iterate the particles in the orbit-layout order.
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Former-commit-id: 468f8c3ef64c891ae8f0ef415c6f30a42307d471
2019-03-17 16:46:22 +00:00
3e94b1baec
The quaternions were apparently correct after all (except for the ordering of conjugation in vector rotation).
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Former-commit-id: c233f1501a565ad3bbed5933324a0b821d2d1379
2019-03-15 21:14:59 +00:00
ea0b6fb402
Rectangular lattice SVD computation script for the new paper.
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Former-commit-id: 771b278b2eee810892934f379ceefc8554e24946
2019-03-13 23:44:12 +02:00
7ef8e764c7
Deterministic ordering of irreps in generated C structures
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Former-commit-id: 052e894a00d56492af3a8481a355cfff7f84cfa5
2019-03-13 23:13:41 +02:00
51d38798c3
Some useful ScatteringSystem class functionality.
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Former-commit-id: c7ae5dcd3f601b79781b685804dae5262fc2a93d
2019-03-13 22:35:35 +02:00
40caf44a24
Remove unused variables
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Former-commit-id: d1bd6585b5a33d713969ecea3be9a9ffd5ec122c
2019-03-13 18:15:30 +02:00
412d520e13
"Direct" generation of irrep-packed mode problem matrices.
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Former-commit-id: e0833046f2f6052e5e0523dce6047e89d23509ff
2019-03-13 18:13:59 +02:00
12da9f3b5a
Various tests and macro conditions.
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Former-commit-id: ed964c6284d98ed315a442be48b2dab3d7685222
2019-03-13 16:18:47 +02:00
ddfd4954dc
Fix complex conjugation; now all available point groups seem to work.
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Former-commit-id: 764155cddfd30162b01c6552cea8718d55a26fd6
2019-03-13 15:59:05 +02:00
07aed6feb7
Fix offset increment in matrix packing.
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Now it works for a z-dipole system.
Former-commit-id: 3e4aa9d4736ecc18e561d0ba5c2c19b0a027e37c
2019-03-13 13:24:44 +02:00
d11db980f9
A slow but working reference implementation of matrix (un)packing.
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Former-commit-id: 5f85c4983a8754ebae03980242b896a79954a73e
2019-03-13 12:28:40 +02:00
02ec8804d0
Fix quaternion conjugation order on vector rotation.
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Now it does not crash on C4v and the projectors seem to be indeed
projectors, but the translation operator decomposition is still wrong.
Former-commit-id: 6273c5a76b4e424f77b12514df209b995999b24b
2019-03-12 22:22:02 +02:00
6f66ddc845
Additional symmetries
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Former-commit-id: dce9d43c0bfbce7166e6365f40591fbf5f9b4873
2019-03-12 21:38:37 +02:00
a2e61ad67a
Particle position dump
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Former-commit-id: 75cfdfff52531da4d9e52a162774fe59d2595a1b
2019-03-12 18:32:38 +02:00
8efd582daf
Fix offset incrementation on the diagonal.
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Solves the translation matrix projection discrepancy.
Former-commit-id: 7bb7dbba47aa5ac3df32177098c096a86d2879fd
2019-03-12 15:44:07 +02:00
b51b3bd7d0
Merge branch 'master' into fixprojs
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Former-commit-id: 6bbae4be09579d1932586ee3f4f616c757af7820
2019-03-12 13:11:22 +02:00
1033daf52e
Fix lMax_L in qpms_vswf_set_spec_from_lMax().
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Former-commit-id: b864e059aaf1108954c3f1a0d343f51450b05284
2019-03-12 13:08:30 +02:00
d63dd2cae2
Fix projections - work in progress
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Former-commit-id: f2f6d3d762fc7c2d728af0cf31c1229ed8db1b1c
2019-03-12 07:01:10 +00:00
431c8b9933
Fix orbit building
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Former-commit-id: eff33b43a5f7f4994e56cd2ef83be5fe10db6cfb
2019-03-11 22:46:16 +00:00
04a181ae9b
Fix quaternion-based rotation.
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Former-commit-id: 3614adf2aa69752a529b20f73c29e7f8994826ae
2019-03-11 21:32:33 +00:00
99db225b02
Debug dump projectors and action matrices.
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Former-commit-id: d2c573b98bc06f019a28d462eac4459771889932
2019-03-11 14:38:17 +00:00
297995690a
Handling of zero packed orbit sizes.
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Former-commit-id: 75ff318b4c91477a22f0fcee30fcb8812de1faba
2019-03-10 16:53:01 +00:00
f30c5a88d9
Fix T-matrix duplicity remapping
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Former-commit-id: de1be4e08dabce7ccb404f5f8dfd288c6bac1741
2019-03-10 15:37:39 +00:00
20af81440f
Fixes in vswf spec.
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Former-commit-id: 87e0dbd73de266801c5bed7e8d3e43aaf4a0ed0e
2019-03-10 13:52:12 +00:00
53109e6d92
Fix realloc pointer shifts
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Former-commit-id: 93631e50597ccde2f179fcd55e9b14c5bf85d3e9
2019-03-10 12:43:35 +00:00
a51236e058
Fix a memcpy size, new crashing realloc macro.
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Former-commit-id: 87a5690ad2297f4062f1f8349838440599f7172e
2019-03-09 18:47:05 +00:00
cce4f15eac
some tests and calculate the translation matrix separately; still not working
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Maybe the problem is with the x-y flips?
Former-commit-id: 6a1ffe4c9697c7ece90a359211ee4a82b2dbb538
2019-03-09 12:29:43 +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
fb706b07ae
Convenience function to create the 'usual' bspecs.
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Former-commit-id: ce4e1cbab81ef251ad44cb58d765b6b19a0179aa
2019-03-09 00:36:22 +00:00
4dfb358de6
Matrix symmetry-adapted base packing/unpacking fixed.
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Former-commit-id: 4993a41082c5f14e6b8cc3adb41ceab902c16820
2019-03-09 00:15:48 +00:00
5f3759bdb3
ss matrix projections and unpacking (Broken)
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Former-commit-id: 58ed4c05f8b042feb896d5dd49f5d3a5616e979f
2019-03-08 13:39:37 +00:00
fd13756b86
ss vector packing and unpacking fixed and cython-wrapped.
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Former-commit-id: ab1002b4c7b6fa4b7c14520d689cd7cd030b84e0
2019-03-08 11:10:33 +00:00
50581dcf7e
Matrix symmetry adapted base packing and unpacking (untested).
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Former-commit-id: 77724b4fc6763e1591318f42a95ef2e7fbfcbcb9
2019-03-08 08:53:59 +00:00
52b69fb00b
Scatsystem matrix packing unfinished
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Former-commit-id: 9f9806529550b3e109d284395ce53c61df648d7e
2019-03-07 13:08:11 +02:00
519e60a501
Scatsystem: excitation coefficient vector irrep packing and unpacking.
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Former-commit-id: 5a4b983f43a0e429a8d92eff435d763358a3ad99
2019-03-07 12:17:06 +02:00
0053eeb953
Numbering the orbits of the same type.
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Former-commit-id: 2911e40cbf8fce5f7fe6fe5c26fccdfb1fad5357
2019-03-07 07:42:49 +00:00
a4b0022305
scatsystem.h new prototype drafts and misc.
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Former-commit-id: 954f4f82f5fc3932425b696b05dcab88a5566479
2019-03-07 07:10:43 +00:00
0fb36f1e4c
Group generation made deterministic.
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Former-commit-id: ee2f92e71427c11348e8fad8c8cee2dfa16fd3d8
2019-03-07 05:09:44 +00:00
1d77d76b80
scatsys orbit base generator
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Former-commit-id: 098c02bbab329ef54c081eda868fc16eda3c8821
2019-03-07 04:46:19 +00:00
Marek Nečada
Kristian Arjas
Marek Nečada