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
d07d37c5af
Symmetrisation of the interpolated T-matrix
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Former-commit-id: 1a136d1ea8e39aeee418daba0c944410fb7d786f
2019-03-06 21:58:50 +00:00
04923d0b45
T-matrix reading function fix wrong nesting & other fixes.
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Former-commit-id: e0a81510ec618fcc554f5ca9eee0b0a006970414
2019-03-06 21:29:19 +00:00
48758c42d6
cython wrapper for C T-matrix interpolator.
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Former-commit-id: 3c2c27b504d354513c0dd10b767f265fa6bd19c1
2019-03-06 20:15:27 +00:00
a339af5c09
Roundoff error cleaning for zeros.
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Former-commit-id: 1efdd13b64022a93ae396bbc92345917de014ed8
2019-03-06 17:50:11 +00:00
d2f124ab12
Symmetrisation of tmdata.
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Former-commit-id: 504457d0259578a8eaa8db720c0f1995c5bbc6cc
2019-03-06 17:32:46 +00:00
d5652b126e
Provisional error messages at tmatrix_io.c
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Former-commit-id: c5a7c4f904f3f6f63b6bc76c7d498f3990838ac1
2019-03-06 05:53:58 +00:00
c86376d435
Provisional error messages with abort().
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Former-commit-id: eba2bd11556cb9f39fb344f9867102f29229455d
2019-03-06 05:46:41 +00:00
12e0188c6d
C function to read scuff t-matrices.
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Former-commit-id: 26a01ac3f9aaf5a7dce2b0cb2a722a713af2f63c
2019-03-05 16:13:06 +00:00
efba713d2c
Per-orbit irrep projectors.
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Former-commit-id: 7d66eb721b7f75a99c29a054f0fd60520eb28722
2019-03-03 23:35:06 +00:00
fb29736936
Per-orbit Wigner matrix representation of a group action.
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Former-commit-id: 25eaffa683bae1056a07c8e5667365f461388b5e
2019-03-03 23:00:20 +00:00
b55c0bd8fa
Extend the role of qpms_ss_orbit_type_t::action.
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Former-commit-id: 8be18f9d502689673aaf4e44806c93fc462e2014
2019-03-03 22:38:00 +00:00
a71fa23a75
ScatteringSystem: show particles
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Former-commit-id: 3a8397dd3dc1f459df3edd79a8c79d0ed2c4d90b
2019-03-03 01:39:10 +00:00
97843e2a3a
ScatteringSystem constructor and destructor now run without crashing.
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Former-commit-id: ada6d5862be9226a467a7dafe2b9f197d3b67f69
2019-03-03 01:22:13 +00:00
f785c7de29
Avoid NULL dereference in free()
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Former-commit-id: d257e5a0bfde5c4f6a6d7380eace24feba518b06
2019-03-03 00:43:40 +00:00
8afa775428
Misc fixes.
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Former-commit-id: 36525fd6445d1bd19ffbd803644f8ddaada07be7
2019-03-03 00:30:12 +00:00
59cf2e0778
Basic Python wrapper of qpms_scatsystem_t
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Former-commit-id: e12b21cd5219f7a995c228de8758ef58498ac987
2019-03-03 00:05:24 +00:00
94b6412a21
Fix group C source generation; hard-coded trivial group.
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Former-commit-id: b4f34619766c728978db7104be02f1663f809506
2019-03-02 21:51:49 +00:00
786a4f9906
FinitePointGroup constructor fixes
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Former-commit-id: f5f28af66e333b7378fbd5580dc07a165b43ced5
2019-03-02 20:18:38 +00:00
0142760061
Fix FinitePointGroup constructor
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Former-commit-id: 708bf7b842fed97609f7b365e1889e4c243e0da8
2019-03-02 21:43:11 +02:00
fdaeabf90b
Cython wrapper over qpms_finite_group_t.
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Former-commit-id: 259520e6cb0681d0bd9fd5863be3bb4b6b7237a9
2019-03-02 19:34:46 +00:00
f976a80894
symmetries.py: Forgotten class renames from qpms_c.pyx
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Former-commit-id: c5d64780f618ce0119597da5fb00182727e70732
2019-03-02 18:22:29 +00:00
776f07eb06
Remove an accidentally pasted line.
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Former-commit-id: 001a4b236d7f406e8a0f8c889e285d5d767e5417
2019-03-02 15:54:48 +00:00
e8c2250e60
Writing down some plans on abstract t-matrices / particles.
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Former-commit-id: 83722142c0b53f995c61f53a3c58320491b27843
2019-03-02 05:29:50 +00:00
ebba5a0ed6
Implement basic qpms_particle_t cython wrapper.
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Former-commit-id: f91110e6195a2bd2bed27c615673003d95cc764e
2019-03-01 17:39:42 +02:00
a5924cf548
Transparent indexing for TCMatrix
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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
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conflicts.
Former-commit-id: 6c7b7f6023838543a265b7189a1a805d73d7bf36
2019-03-01 16:40:35 +02:00
290a6be670
Making some important enums available in python as python enums.
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Former-commit-id: 1257739451040f557e896a06747af8e383b797ff
2019-03-01 14:55:59 +02:00
833e82ab5b
Fixes to cython wrappers
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Former-commit-id: 4598958f0c4bdc3262f71ce3e85467f5b07eee96
2019-03-01 14:44:00 +02:00
862cacf4b2
Declarations "of intention" in scatsystem.h
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Former-commit-id: 9972988f811e6f1d17d1f9cda2d799a89d631ddd
2019-03-01 12:36:11 +02:00
db7d4314ae
ss constructor: otspace realloc
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Former-commit-id: 0c534b05f4bb85ec7226251e3e350d69744ec359
2019-03-01 05:35:26 +00:00
a8488cf18a
Working on the wrappers.
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Former-commit-id: b957673da9dfcff41c76212de92ee788d7ab844a
2019-02-28 15:51:06 +02:00
97ec91da03
Class dummies for wrapping the scatsys code
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Former-commit-id: d88e0f576823a606f709e1f91ba39dfbe98ff5ba
2019-02-28 13:38:00 +02:00
491b795845
Class names to CapWords.
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Former-commit-id: f61fd0ddf80f5ab38b13935142a7365244497182
2019-02-28 12:21:29 +02:00
ff79fb950a
qpms_scatsystem_t constructor done, untested.
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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.
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Former-commit-id: b8b0435bc90f456077e82e5f954644455a3dcc42
2019-02-28 07:31:27 +00:00
3cf5ff44eb
Scatsystem orbit metadata design.
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Former-commit-id: 3e8ecbf9b444de945f6dfdfb0f92aaaecbd554a9
2019-02-27 17:33:46 +02:00
c63ba502ac
Scat system destructor and more metadata.
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Former-commit-id: 68e2075e0ddaf8110c44d1f8d5761c33afc0e814
2019-02-27 14:01:46 +02:00
c51e7b5851
qpms_types.h doxygen update
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Former-commit-id: 79bd4323d54f9f6d751b63d926943a66548e6cbd
2019-02-27 13:31:20 +02:00
4e4da9d6ad
Move some typedefs from groups.h to qpms_types.h
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Former-commit-id: 2618edc301db95bbc383a170a9ad2047ab0275fd
2019-02-27 12:29:19 +02:00
a1d14ca1b8
Typedefs for particle and T-matrix indices.
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Former-commit-id: 797052ad7a82a9f7a7186bcaab0bfea7bb962933
2019-02-27 11:56:12 +02:00
46edafddf7
Restoring the original functionality of zJn with new scipy.
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Former-commit-id: ad4f96885390387cb74c36a7b08a58094e3d62e5
2019-02-27 10:26:37 +02:00
0add6f9428
Update zJn to use new scipy functions for further testing.
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Former-commit-id: 6b301eff9a6cf2f07d265145f54b55c0c74ecbb2
2019-02-27 09:58:58 +02:00
32052fbb98
Update to new scipy spherical Bessel functions.
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Former-commit-id: 128702a831b2e7a2fae6749abef0cd08063bd7db
2019-02-26 15:43:58 +02:00
dd70c60db4
Towards a new scattering system (scatsystem.c compiles, but with some
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warnings).
Former-commit-id: 8e873fa9eeed41d5384aac4844fdebf768063fe8
2019-02-26 15:33:08 +02:00
f5073f8c14
Add group inverse array to qpms_finite_group_t.
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Former-commit-id: 4a61223d430f0c8ee73b2ceee83bbbfe4edc3521
2019-02-26 08:15:03 +02:00
371e8c7ccc
Rotate 3d cartesian vector using the quaternion repre.
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Former-commit-id: 78ef0fa0cf625601f99add34dfe18339ab0f36e4
2019-02-26 06:08:24 +02:00
d4ae25ff81
irot3 to uvswf matrix
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Former-commit-id: cb59876dbdaae144913422b73a121cb48cfd9984
2019-02-26 00:40:41 +02:00
9785327445
Cython wrap qpms_vswf_set_spec_t
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Former-commit-id: b0c253beff2af0eb61495152addd7942c6d092e4
2019-02-25 22:45:09 +02:00
980e281e4d
Fix call arguments at qpms_vswf_irot_elem_from_irot3()
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Former-commit-id: ba1937b78ed4d525ec9e00b722fcb3b8a24e7940
2019-02-25 21:39:20 +02:00
e2722bc866
Move typedef qpms_vswf_set_spec_t to qpms_types.h
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Former-commit-id: c81924f51823c999d91acf005e27105e16f96177
2019-02-25 18:56:37 +02:00
147bed193f
Dense matrix uvswf repre of a general O(3) transformation.
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Former-commit-id: 64cf762991956475bb1a3b208292262fa37f9365
2019-02-25 18:47:23 +02:00
0b8f90db6f
Move typedefs from wigner.h to qpms_types.h; new
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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.
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Former-commit-id: 87c80500ec541ad59bdbd2f5582358211d359836
2019-02-25 14:21:09 +02:00
f31e800755
Fix to irot3.isclose()
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Former-commit-id: 5628e48141dac6dcc9726da999b6004b6cb445c9
2019-02-25 12:21:38 +02:00
fe3f8e8c88
More versatile irot3 constructor.
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Former-commit-id: 15acc7db9cc7d94de98564cd53235eeda33775ad
2019-02-25 12:13:42 +02:00
94839960b9
Additional functionality and checks to qpms.irot3 and qpms.cquat.
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Former-commit-id: 46b74df1c507ddf876f036ac5e8b09dedcd19c42
2019-02-25 11:45:46 +02:00
799fb5f09a
C string representation methods for python wrappers.
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Former-commit-id: a4f7cb22524a4b154322049027dba0fd33dcf6cb
2019-02-25 10:35:05 +02:00
efaf3211e4
Quaternion + determinant representation of improper rotations.
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Former-commit-id: fbc101d997ae85565584a3f0ea9c583360fbabec
2019-02-25 09:52:23 +02:00
e6d0936842
Fix exp of a real quaternion
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Former-commit-id: 2bd5c22c3690330e3881bd509bf4070cf2a21015
2019-02-25 05:13:59 +00:00
d11ce9e8ee
Fix logarithm of a real quaternion
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Former-commit-id: a82a1cd462014e7eeadc127061328b45f1e00ec2
2019-02-25 05:11:08 +00:00
e120464046
Quaternion power to a real exponent.
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Former-commit-id: e8dc72c04813e592dd1c5a0ccff2971374b3c99c
2019-02-25 05:03:11 +00:00
8829f50c53
Fix typedef syntax in vectors.h
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Former-commit-id: 07ab007347ec17d4840755620bc063ef0ec10523
2019-02-22 06:22:56 +00:00
83b8b72578
Quaternions and Wigner matrix elements; untested.
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Former-commit-id: 27dfd620a73f7ec246882863239e96a29c87a867
2019-02-22 05:35:38 +00:00
c5600a8558
qpms_finite_group_t and hard-coded group code generator
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Former-commit-id: dca27ced8fda8b33e86a89fdba802172d71d9c10
2019-02-21 17:38:43 +02:00
f43db34075
T-matrix interpolator.
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Former-commit-id: 3ec46a4afa7b92dd928f0b2156b5403780edd827
2019-02-21 13:27:27 +02:00
f01e9ba34b
scatsystem: Comparing T-matrices
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Former-commit-id: 3f1f012a8c518926ac8515884de898764807d516
2019-02-21 09:40:30 +00:00
29f78b7683
Prototypes for tmatrix interpolator functions.
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Former-commit-id: be2d0c8b9182eb2c805d8e141670f8f16afd4cb6
2019-02-21 05:35:57 +00:00
08ef7ea393
scatsystem in-place T-matrix symmetrisations
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Former-commit-id: b6d744319168f0df3117d066ca3143dd3c58efc2
2019-02-21 05:18:50 +00:00
d31b6c4ced
scatsystem: T-matrix manipulation.
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Former-commit-id: 978a4d3b7de4f3ba3b606e8b6e8c6c7c871ba50a
2019-02-21 03:48:35 +00:00
6da03c6591
Start a new C implementation of finite symmetric scattering systems.
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Former-commit-id: 14e2cd0568e9b65aaceff2b8cf31be544664eab3
2019-02-20 07:57:36 +00:00
a5b6f5ce34
C implementation of the basic point group symmetries in uvswf basis.
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Former-commit-id: c5559425bf62f741dce8f59a8dc603872ee701f8
2019-02-20 00:58:49 +00:00
c0df788628
Doxygen fixes.
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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).
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Former-commit-id: 26a1d102b4be0b0fa96a04d17a85b6b84c15b705
2019-02-19 21:35:46 +00:00
f5a776ac61
New struct qpms_vswf_set_spec_t for specifying VSWF sets.
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Former-commit-id: 56b44a931e68b57a2c786e69e859b3e0514b8a08
2019-02-19 20:56:53 +00:00
9652a06490
Conversion functions for the new qpms_uvswfi_t type; doxygen.
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Former-commit-id: 2f7f2f537ccd4eaeba2eb7765c42d0ca3549586e
2019-02-19 19:24:49 +00:00
f6a416efcb
Doxygen for qpms_types.h; Doxyfile.
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Former-commit-id: 8af3a719041eb3e1c846e40a66f65bb8dc3691ef
2019-02-19 17:49:18 +00:00
a82b93d140
cdef extern includes to a separate file
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Former-commit-id: 8952eea4fc79afbf76ade34a7ac0123b163d8619
2019-02-18 14:42:44 +02:00
2cd30acd50
TMatrices (M,N) order option
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Former-commit-id: 4daecc846b571ee64bc2f48923a1659d23b05286
2019-02-14 00:07:53 +02:00
bca248e6d5
More variable choice of k in loaded W files
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Former-commit-id: a2f88f9346c23e22e5c1203416ce11a3a7db71a8
2019-02-07 00:36:59 +02:00
c5a82516eb
Merge branch 'master' of necada.org:~/repo/qpms
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Former-commit-id: 02d05da51614f95e6aae4c80da62b6eab940ff62
2018-12-25 22:17:49 +00:00
cab66465ba
Some cpython extern declarations / typedefs.
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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
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Former-commit-id: 77c8dcb871ccb11a37be416a0f3bf19b2ee65abb
2018-12-25 23:50:39 +02:00
7fb84d1d02
Some more description of intent in symmetries.h
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Former-commit-id: c5d64a7a203e5e50d9faadf0a085e5b895cf7d78
2018-12-25 22:43:57 +02:00
cee14a69e3
Some "declarations of intent" for new C code.
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Former-commit-id: 552279d756fc30f9138f8fc3a9fbc5f901466547
2018-12-25 22:34:37 +02:00
536301fddc
constants.py: unit conversions
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Former-commit-id: 61ecddf9bb1d4c4a0355bad5edcae435a160aeb2
2018-12-25 22:15:23 +02:00
5fca79fc9e
Using hypot for 2d norm
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Former-commit-id: eb0c5824286c4a56ab5ac068972d13a42aa78838
2018-12-22 03:25:41 +00:00
328d22de89
Rename ewald3_constants, move legacy code
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Former-commit-id: e83dcfa532f7b8d7345103752aca924a56ad7138
2018-12-21 19:31:45 +00:00
fd1aed02ca
Complex k support for new ewald sums.
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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
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Former-commit-id: 62f3bc88de27f43ba82199a2fe221ba60b199e0d
2018-12-21 16:50:53 +02:00
b968b55cfe
Sara rect irrep decomposition
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Former-commit-id: e35e732577bf3dd920ee8a4c8f03523ea313b395
2018-12-17 17:27:31 +02:00
7bf6d1dc7b
Symmetry projection operator generation
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Former-commit-id: 58b0d7b3f2a292c26964571edf159b26f0eef0ed
2018-12-17 16:46:51 +02:00
a5739c6e74
Generalize point group representation code + some useful groups
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Former-commit-id: 086e2142ca248c82999363ecea0555a560113a38
2018-12-17 12:14:18 +02:00
324303478c
W file processing for variable particle number, some convenience funcs.
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Former-commit-id: f75687d81961da077bce21fdfe4f1721173e00b7
2018-12-17 11:03:17 +02:00
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
703d09a566
Fix reciprocal basis in lattices2d.c. New ewaldshift test gives results consistent with the legacy code.
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Former-commit-id: e8c3ab317136614852749fd65a0c1326158eee5e
2018-12-11 22:22:25 +00:00
4695792772
Test of the new api – results disagree with the old one.
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Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
2018-12-11 11:36:12 +00:00
3972f0a2e3
ewald.c fix new init memory management.
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Former-commit-id: 582e34027bad4bd1ee017886d3dc2120a8c0bf3c
2018-12-11 11:09:38 +00:00
f3e1e70b62
l2d unit cell area calculation
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Former-commit-id: e714f4fb33669138cb45179f323893b3e996fd78
2018-12-11 06:51:23 +00:00
8ce2956911
Dudom; towards general 2D ewald sums
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Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
2018-12-10 18:47:27 +02:00
105cf3e993
C lattices: Implement 2D reciprocal basis calculation. Untested.
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Former-commit-id: dcea1aead71341bb5e46457ce9b22abfc8b43800
2018-12-10 18:15:37 +02:00
Marek Nečada
Marek Nečada