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
Marek Nečada
Marek Nečada