Commit Graph

1094 Commits

Author SHA1 Message Date
Marek Nečada 953132e4c9 Force doubles in the LLL-reduced array in numpy.
Former-commit-id: 70cffb53ff5b15515da8dd8ac18f74721f2c3b48
2019-08-25 19:27:45 +03:00
Marek Nečada 0ea3510575 Lenstra-Lenstra-Lovász lattice basis reduction.
Former-commit-id: 3ada9f1ebf783d07c31671fd81cb6f7d6fe6187b
2019-08-25 18:58:05 +03:00
Marek Nečada c0c44c11b6 Add some excessive checks for matrix inversion results
Former-commit-id: 229cdff48f8103cbadf00bbc92c11fa19e51a4b0
2019-08-23 20:09:21 +03:00
Marek Nečada 51fa6f1dd6 Try to reproduce Reid's RNG
Former-commit-id: b607cb40b9ac77970e0c4250cf033d22554de815
2019-08-23 15:05:23 +03:00
Marek Nečada 93d34c9830 Probably wrong target to zgetrs
Former-commit-id: 4d22626121778d77d61f4fa9f600fc87b91c1bec
2019-08-23 14:31:14 +03:00
Marek Nečada 8666657fcc Beyn fix memory leaks and swapped arguments in zgeev.
Former-commit-id: a63ba1bbd2ce50f664a419e4742fcead2fb355e1
2019-08-23 13:49:32 +03:00
Marek Nečada e898fd5ad8 tbeyn does not crash anymore but the result is wrong
Former-commit-id: 3288074674f1a3f61b43d905a96c865fa32faccd
2019-08-23 12:20:51 +03:00
Marek Nečada 26e7d9acee Merge branch 'master' into beyn_without_unitcell
Former-commit-id: ee56e6d72638fe01117d50fd78bd1eeeabf5f518
2019-08-23 11:27:01 +03:00
Marek Nečada 947f499bbf Print the argument return value in QPMS_ENSURE_SUCCESS.
Former-commit-id: 2aa9742b6bb1a10b963a197419af7ef57b7999c1
2019-08-23 11:26:22 +03:00
Marek Nečada 142d97d484 Beyn's method test (fails)
Former-commit-id: 535a94df45d1ddd6b23b6c94a8167ca969389099
2019-08-23 11:16:46 +03:00
Marek Nečada 32c9c2a434 qpms_error.h remove implicit dependency on stdbool.h
Former-commit-id: 8d6d3f0cf0e33e8f9401559625f7b3261d140cd6
2019-08-23 09:40:45 +03:00
Marek Nečada cf9892279d Beyn ready for testing
Former-commit-id: b058f06d1f4d80e366c2375764b0c7a0f252568b
2019-08-23 09:34:19 +03:00
Marek Nečada 6e875d65ae WIP Dealing with the Beyn clusterfuck (compiles now).
TODO inverse M -matrix


Former-commit-id: eb2a37128c04c10406dc65eca7d47152b4d93db9
2019-08-22 17:02:53 +03:00
Marek Nečada b52942a5e5 WIP real->complex cleanup in beyn algorithm.
Former-commit-id: 2cfe5b0c87924ab04255d36e46ee3c603f25ba6d
2019-08-21 13:05:17 +03:00
Kristian Arjas 3fb9f23af5 Add Beyn eigenmode solver
(cherry picked from commit 9ed6ee319a1d0b295ccbd690e7c0c0261111b456 [formerly 896e706a2da075c178b7e736761bdc01e4ea9800])


Former-commit-id: 6de5c14d48258b6105b76eb4fab5b555284caaa4
2019-08-21 11:57:22 +03:00
Marek Nečada cbbdec5963 Fix test for k != 0
Former-commit-id: e7a3099c4a28631129c07f82a71abc3edacfb7e5
2019-08-21 11:42:24 +03:00
Marek Nečada d91fdc2e80 More scalar Ewald tests (some pass!)
Former-commit-id: 85c3f542c317a7f7bb94bf8833a840d5cf82288d
2019-08-21 11:26:28 +03:00
Marek Nečada ad3d2d8071 Fix incomplete gamma via continued fractions for complex z.
Former-commit-id: 13ae61b958919bfcca2d3828bc7d38b0b6cbf77b
2019-08-20 17:31:43 +03:00
Marek Nečada ce905eb0a4 Expose my incomplete gamma function in Python.
More sophisticated GSL error handling


Former-commit-id: 4233d01d8aff64b00502c55cb50b54faa5c25ceb
2019-08-20 12:46:28 +03:00
Marek Nečada baad6b75aa Briefer test output
Former-commit-id: 31ebc020e2de9578cef908ff9d3b42cf7fcb6451
2019-08-20 08:52:23 +03:00
Marek Nečada a66f04a8c2 Continuos fractions for incomplete gamma, extending the domain a bit.
Former-commit-id: 838b5bd6c34d37348253aa21f45bb7601c8a6abb
2019-08-19 16:54:44 +03:00
Marek Nečada 20fac6036f Complex wave number for ewald sum (failing) + unit test.
Former-commit-id: a6c5e566028602ecd1047bc0b44677a4eeae3046
2019-08-19 15:10:39 +03:00
Marek Nečada 02e4e9c308 Some doxygen to ewald.h
Former-commit-id: aa68c91e6e6546b36a73c1c315e074f74905657e
2019-08-19 12:02:22 +03:00
Marek Nečada a20a5ac067 ewald translations legacy code removal
Former-commit-id: da74041f5105d6b3a3f9fe3ddaa7306e973bd440
2019-08-19 10:55:45 +03:00
Marek Nečada a5604bf0bc Merge branch 'master' into translations_cleanup
Former-commit-id: 80437d49a0bea655e3560aabc5a7b6dc7061aedc
2019-08-19 10:29:31 +03:00
Marek Nečada e971aa0e79 Fix single translation coefficients.
Former-commit-id: 1c045d994bb46ed16350d294bacc9203854cd2ea
2019-08-19 10:29:02 +03:00
Marek Nečada 9ea487df84 translations.c return accidentally deleted function,
remove more legacy stuff


Former-commit-id: 6bb2033234a893e85a0242c10156a700bd2d3ceb
2019-08-19 09:29:14 +03:00
Marek Nečada 8b9c5a794c translations legacy code removal
Former-commit-id: 98e883f9c7586208623acca05585f747dc57f911
2019-08-19 08:01:59 +03:00
Marek Nečada 0b0ebf2bce Start modifying the tests structure.
Former-commit-id: 2e95b72fb3258fddd75a3b9c2ab23aa53b0a9d9a
2019-08-17 13:57:24 +03:00
Marek Nečada 5820de30ef Ewald.h doxygen
Former-commit-id: b89871b97680d5262637e7c1af2186c1d1307a84
2019-08-17 13:31:38 +03:00
Marek Nečada 7b8e7d39e5 Branch hints in frequently used inlines
Former-commit-id: aff247930de71d535e5cb455828f993b244053a2
2019-08-17 12:02:08 +03:00
Marek Nečada 3e427f35ae Additional notes for axially symmetric particles
Former-commit-id: 989527ac17b0daea7abb3b15a71ae66d9ae224bf
2019-08-16 12:57:40 +03:00
Marek Nečada 3e6f004605 Compiler warnings, doxygen fixes
Former-commit-id: 2686ab2db0a61327db1ef5ce3799f3e88fea0f49
2019-08-16 11:17:59 +03:00
Marek Nečada 03188d43f7 Fix the integrand for axially symmetric T-matrices.
Forgotten jacobian, FFS.


Former-commit-id: f9a409bd1f5af78bb460d4bd3a9aadf78cebc2a7
2019-08-16 10:05:23 +03:00
Marek Nečada 5e2dcf2100 VSWFNorm IntFlag / IntEnum fallback
Former-commit-id: f1cc46f208bdceac972409836a238a56966277a4
2019-08-15 15:19:54 +03:00
Marek Nečada 4bbdfbfbfc Convenience methods in cymaterials
Former-commit-id: dc27285f1d23c0cda3c9d80fe073aafc86f77277
2019-08-15 14:27:36 +03:00
Marek Nečada 5a9219a4f6 Expose single vswf functions to cython.
Former-commit-id: 7fd1183cdab2d6f60b446879a875dab4d673da73
2019-08-14 11:04:42 +03:00
Marek Nečada 1bf9c0b44e Cython bindings for "pi, tau" functions
Former-commit-id: 74edc5a7a431a190150c4e1cbb3563809c6b9c01
2019-08-13 17:18:39 +03:00
Marek Nečada f62cfbe7a0 Test whether single vswf and vswf array give the same result
Former-commit-id: ad74493b0f8854cfda302d8c98f2cdc216bc276c
2019-08-13 14:38:02 +03:00
Marek Nečada 7a0386086a Functions to calculate the R,Q matrices for axially symmetric particles separately.
Former-commit-id: 0861a9014f293153b786b879bb3803d5ee002b56
2019-08-13 13:30:48 +03:00
Marek Nečada 4ac2a7b72e Fix word in doxygen.
Former-commit-id: 89ec5ba36cfe23b33331984e06b4de386db93338
2019-08-13 11:27:38 +03:00
Marek Nečada 2e037550b5 Build libqpms as shared library.
Former-commit-id: 218d30a8502e5ea5814e4d8e119b750ca93d257f
2019-08-12 16:33:54 +03:00
Marek Nečada 82337ca07f WIP T-matrix generators debugging
Former-commit-id: e3708a28b1fe62522fa45527452d2aa1c37bca49
2019-08-12 11:18:25 +03:00
Marek Nečada 8ec697a1dc Constructors for (some) T-matrix generator types
Former-commit-id: d936f5c0b9ee3a3ed8c256b1064c245d04e54c75
2019-08-12 05:41:36 +03:00
Marek Nečada 5094fc1bc4 WIP cython wrappers for T-matrix generators
Former-commit-id: 8f3cabbc8039e8096d91bc4c21bcb3380638820d
2019-08-11 23:37:25 +03:00
Marek Nečada d00e46b908 Custom python EpsMuGenerators seem to work
Former-commit-id: b3a38dde88b019182fcee4e62028b93fe0bf7aa5
2019-08-11 19:11:43 +03:00
Marek Nečada 4572322553 Experimental support for custom python-defined material functions.
Former-commit-id: acf19bb2537505922110d7de46cee52e76811637
2019-08-11 19:06:50 +03:00
Marek Nečada 6c73a964d9 Fix cymaterials (bad dereference)
Former-commit-id: 3480b7c8ed9d34370a092f700dd623676d70e64f
2019-08-11 16:19:37 +03:00
Marek Nečada 38ecd6bce1 Material generator cython wrappers (partly broken)
Former-commit-id: 881a182939bae3cccb545d51f1d138997bdf9c5c
2019-08-11 09:43:45 +03:00
Marek Nečada 7e010fda1d More specific imports
Former-commit-id: 47a8ca8ef3375d0bffa1776b923cc06bf7496b94
2019-08-10 10:54:34 +03:00