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
Marek Nečada