Commit Graph

721 Commits

Author SHA1 Message Date
Marek Nečada fe3f8e8c88 More versatile irot3 constructor.
Former-commit-id: 15acc7db9cc7d94de98564cd53235eeda33775ad
2019-02-25 12:13:42 +02:00
Marek Nečada 94839960b9 Additional functionality and checks to qpms.irot3 and qpms.cquat.
Former-commit-id: 46b74df1c507ddf876f036ac5e8b09dedcd19c42
2019-02-25 11:45:46 +02:00
Marek Nečada 799fb5f09a C string representation methods for python wrappers.
Former-commit-id: a4f7cb22524a4b154322049027dba0fd33dcf6cb
2019-02-25 10:35:05 +02:00
Marek Nečada efaf3211e4 Quaternion + determinant representation of improper rotations.
Former-commit-id: fbc101d997ae85565584a3f0ea9c583360fbabec
2019-02-25 09:52:23 +02:00
Marek Nečada ee73a8f029 Mention documentation in README.rst
Former-commit-id: c2bb09432c1e78a324464243951c7e75fc8fd734
2019-02-25 09:23:12 +02:00
Marek Nečada 99b20b7d2e Update installation instructions in README.rst
Former-commit-id: 6902d0356342312a28a33cd8e10784f87e10bc50
2019-02-25 09:22:05 +02:00
Marek Nečada e6d0936842 Fix exp of a real quaternion
Former-commit-id: 2bd5c22c3690330e3881bd509bf4070cf2a21015
2019-02-25 05:13:59 +00:00
Marek Nečada d11ce9e8ee Fix logarithm of a real quaternion
Former-commit-id: a82a1cd462014e7eeadc127061328b45f1e00ec2
2019-02-25 05:11:08 +00:00
Marek Nečada e120464046 Quaternion power to a real exponent.
Former-commit-id: e8dc72c04813e592dd1c5a0ccff2971374b3c99c
2019-02-25 05:03:11 +00:00
Marek Nečada 8829f50c53 Fix typedef syntax in vectors.h
Former-commit-id: 07ab007347ec17d4840755620bc063ef0ec10523
2019-02-22 06:22:56 +00:00
Marek Nečada 83b8b72578 Quaternions and Wigner matrix elements; untested.
Former-commit-id: 27dfd620a73f7ec246882863239e96a29c87a867
2019-02-22 05:35:38 +00:00
Marek Nečada c5600a8558 qpms_finite_group_t and hard-coded group code generator
Former-commit-id: dca27ced8fda8b33e86a89fdba802172d71d9c10
2019-02-21 17:38:43 +02:00
Marek Nečada 290cfbdd90 Remove py_gmm dependence
Former-commit-id: e73d47f74bc3e7cfe2ffe17d6987171fd3a654a1
2019-02-21 16:05:38 +02:00
Marek Nečada f43db34075 T-matrix interpolator.
Former-commit-id: 3ec46a4afa7b92dd928f0b2156b5403780edd827
2019-02-21 13:27:27 +02:00
Marek Nečada f01e9ba34b scatsystem: Comparing T-matrices
Former-commit-id: 3f1f012a8c518926ac8515884de898764807d516
2019-02-21 09:40:30 +00:00
Marek Nečada 29f78b7683 Prototypes for tmatrix interpolator functions.
Former-commit-id: be2d0c8b9182eb2c805d8e141670f8f16afd4cb6
2019-02-21 05:35:57 +00:00
Marek Nečada 08ef7ea393 scatsystem in-place T-matrix symmetrisations
Former-commit-id: b6d744319168f0df3117d066ca3143dd3c58efc2
2019-02-21 05:18:50 +00:00
Marek Nečada d31b6c4ced scatsystem: T-matrix manipulation.
Former-commit-id: 978a4d3b7de4f3ba3b606e8b6e8c6c7c871ba50a
2019-02-21 03:48:35 +00:00
Marek Nečada 6da03c6591 Start a new C implementation of finite symmetric scattering systems.
Former-commit-id: 14e2cd0568e9b65aaceff2b8cf31be544664eab3
2019-02-20 07:57:36 +00:00
Marek Nečada a5b6f5ce34 C implementation of the basic point group symmetries in uvswf basis.
Former-commit-id: c5559425bf62f741dce8f59a8dc603872ee701f8
2019-02-20 00:58:49 +00:00
Marek Nečada c0df788628 Doxygen fixes.
Former-commit-id: 13bb4c452a3bf44c97b6dee53a61921f3029f3f1
2019-02-19 21:41:10 +00:00
Marek Nečada 2238409046 Prototypes for functions using the new qpms_vswf_set_spec_t (NI).
Former-commit-id: 26a1d102b4be0b0fa96a04d17a85b6b84c15b705
2019-02-19 21:35:46 +00:00
Marek Nečada f5a776ac61 New struct qpms_vswf_set_spec_t for specifying VSWF sets.
Former-commit-id: 56b44a931e68b57a2c786e69e859b3e0514b8a08
2019-02-19 20:56:53 +00:00
Marek Nečada 9652a06490 Conversion functions for the new qpms_uvswfi_t type; doxygen.
Former-commit-id: 2f7f2f537ccd4eaeba2eb7765c42d0ca3549586e
2019-02-19 19:24:49 +00:00
Marek Nečada f6a416efcb Doxygen for qpms_types.h; Doxyfile.
Former-commit-id: 8af3a719041eb3e1c846e40a66f65bb8dc3691ef
2019-02-19 17:49:18 +00:00
Marek Nečada 4b855ee5fb File cleanup.
Former-commit-id: c135a043dfb0efb28527cfc64b413b4c2f69e6da
2019-02-18 15:01:15 +02:00
Marek Nečada a82b93d140 cdef extern includes to a separate file
Former-commit-id: 8952eea4fc79afbf76ade34a7ac0123b163d8619
2019-02-18 14:42:44 +02:00
Marek Nečada 67ed0e49b0 .pdf togitignore
Former-commit-id: a31e34460c59304d4827b207165bdd14f69749a7
2019-02-16 21:59:39 +00:00
Marek Nečada f46aba13a8 More patterns to gitignore
Former-commit-id: 70513a4a07458ce38cd18acebbb268d444a5b68f
2019-02-16 21:58:52 +00:00
Marek Nečada f1a70ca432 Add gitignore
Former-commit-id: e91d7962851db8a7131ad90024e411b6bd53e1cd
2019-02-16 21:57:42 +00:00
Marek Nečada 2cd30acd50 TMatrices (M,N) order option
Former-commit-id: 4daecc846b571ee64bc2f48923a1659d23b05286
2019-02-14 00:07:53 +02:00
Marek Nečada bca248e6d5 More variable choice of k in loaded W files
Former-commit-id: a2f88f9346c23e22e5c1203416ce11a3a7db71a8
2019-02-07 00:36:59 +02:00
Marek Nečada 0603ed6e87 Proceswfiles version with automatic file name sorting
Former-commit-id: 04d458377cf6ef061bae819126bea9f6ab3cf6a4
2019-02-01 00:05:09 +02:00
Marek Nečada c5a82516eb Merge branch 'master' of necada.org:~/repo/qpms
Former-commit-id: 02d05da51614f95e6aae4c80da62b6eab940ff62
2018-12-25 22:17:49 +00:00
Marek Nečada cab66465ba Some cpython extern declarations / typedefs.
Towards accessing the ewald summation functions from python.


Former-commit-id: e384cbf2194f2d51357266ac345bfeace7e02b9f
2018-12-26 00:15:19 +02:00
Marek Nečada cac8ee4dfd Update forgotten struct name
Former-commit-id: 77c8dcb871ccb11a37be416a0f3bf19b2ee65abb
2018-12-25 23:50:39 +02:00
Marek Nečada 7fb84d1d02 Some more description of intent in symmetries.h
Former-commit-id: c5d64a7a203e5e50d9faadf0a085e5b895cf7d78
2018-12-25 22:43:57 +02:00
Marek Nečada cee14a69e3 Some "declarations of intent" for new C code.
Former-commit-id: 552279d756fc30f9138f8fc3a9fbc5f901466547
2018-12-25 22:34:37 +02:00
Marek Nečada 536301fddc constants.py: unit conversions
Former-commit-id: 61ecddf9bb1d4c4a0355bad5edcae435a160aeb2
2018-12-25 22:15:23 +02:00
Marek Nečada 5fca79fc9e Using hypot for 2d norm
Former-commit-id: eb0c5824286c4a56ab5ac068972d13a42aa78838
2018-12-22 03:25:41 +00:00
Marek Nečada 328d22de89 Rename ewald3_constants, move legacy code
Former-commit-id: e83dcfa532f7b8d7345103752aca924a56ad7138
2018-12-21 19:31:45 +00:00
Marek Nečada fd1aed02ca Complex k support for new ewald sums.
Basic tests give good results (only up to rounding error differences
compared to the previous versions), the time increase is almost negligible.


Former-commit-id: 0907517ca94f130a0d8b140ba7b525653e24090f
2018-12-21 19:05:52 +00:00
Marek Nečada d2b34f9407 Some preparation for complex k
Former-commit-id: 62f3bc88de27f43ba82199a2fe221ba60b199e0d
2018-12-21 16:50:53 +02:00
Marek Nečada b968b55cfe Sara rect irrep decomposition
Former-commit-id: e35e732577bf3dd920ee8a4c8f03523ea313b395
2018-12-17 17:27:31 +02:00
Marek Nečada 7bf6d1dc7b Symmetry projection operator generation
Former-commit-id: 58b0d7b3f2a292c26964571edf159b26f0eef0ed
2018-12-17 16:46:51 +02:00
Marek Nečada a5739c6e74 Generalize point group representation code + some useful groups
Former-commit-id: 086e2142ca248c82999363ecea0555a560113a38
2018-12-17 12:14:18 +02:00
Marek Nečada 324303478c W file processing for variable particle number, some convenience funcs.
Former-commit-id: f75687d81961da077bce21fdfe4f1721173e00b7
2018-12-17 11:03:17 +02:00
Marek Nečada 665ad09dbb General 2D vector translation coefficient app.
Results seem consistent with the prior triangular lattice code


Former-commit-id: 99e2aec5d0662c46c2aaa5e4496033ddbb506042
2018-12-12 12:03:30 +02:00
Marek Nečada 70af55649e New generation ewald sum tests for various geometries – results consistent.
Former-commit-id: 8228a0f15c3ca03076b7205f64892234c5c6bd5b
2018-12-11 22:59:55 +00:00
Marek Nečada 703d09a566 Fix reciprocal basis in lattices2d.c. New ewaldshift test gives results consistent with the legacy code.
Former-commit-id: e8c3ab317136614852749fd65a0c1326158eee5e
2018-12-11 22:22:25 +00:00