0551004d4d
Comments, doxygen
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Remove old (not valid anymore) comments from vswf.h
Doxygenise translations_dbg.h
2022-04-24 22:30:46 +03:00
cae211e426
Merge branch 'catch_test' into ewald_dbg_rebased2
2022-04-24 22:26:44 +03:00
16a0a7dc0a
Dummy (zero) T-matrix generator
2022-04-04 09:43:02 +03:00
3052895ac6
VSWF fill test, fix memory issue
2022-03-30 14:03:49 +03:00
9e788b9d2f
Missing include
2022-03-30 13:07:27 +03:00
923e1e0a77
Indexing.h C++ compatibility; flag C++ incompatible headers.
2022-03-30 11:15:18 +03:00
856903a98b
Restructure headers to ensure ewald.h C++ compatibility
2022-03-30 10:58:07 +03:00
89f7400c71
vectors.h explicit type conversions for C++ compatibility
2022-03-30 09:59:04 +03:00
6820eb3366
extern "C" in headers
2022-03-30 09:47:06 +03:00
e66f95aa4f
Introduce testing witch catch2 (no runtime tests yet)
2022-03-30 09:31:25 +03:00
b04a4deebe
Replace "complex" with "_Complex" in headers
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Needed for compatibility with C++ (in which "complex" is
a template).
2022-03-30 09:06:47 +03:00
736adb6974
Expressing VSWF in terms of SSWF
2022-03-29 14:57:02 +03:00
10d3beca1c
Indexing documentation, pedantic use of qpms_y_sc_t
2022-03-25 21:53:45 +02:00
f9081c5922
Remove duplicit function declaration.
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qpms_scatsysw_scattered_field_basis()
2022-03-25 16:10:24 +02:00
54936ee722
analysis: fix symmetry group info
2022-01-03 23:51:13 +02:00
63f7f216b0
Analysis script also for finiterectlat constant driving results
2022-01-03 20:58:01 +02:00
0315481977
Expose more testing functions via cython api.
2021-12-21 12:42:23 +02:00
dca04153f2
Fix unitialised diagonal blocks in full modeproblem matrix.
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The bug in qpms_scatsysw_build_modeproblem_matrix_full()
via qpms_scatsysw_scatsyswk_build_modeproblem_matrix_full()
affected finite-size arrays: instead of filling the diagonal
interaction blocks with zeros, they were filled with undefined
values from a superfluous zgemm() call.
2021-12-21 11:29:44 +02:00
d40f1fd004
analysis.py: fix duplicities in position mapping due to rounding errors
2021-12-09 14:53:57 +02:00
dd0ee9e2d4
Helper class to analyse results of finiterectlat-modes.py
2021-12-09 14:22:46 +02:00
0a7e591aa3
WIP fixing some example scripts
2021-12-09 11:18:14 +02:00
d600977ca5
Move old cython translation_calculator wrapper
2021-12-09 11:18:14 +02:00
f283bc01d1
Attempt to fix the Ewald sum SSWF phase bug
2021-12-09 11:18:14 +02:00
b088464e3e
Revert scatsystem cython parallelisation.
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It didn't work correctly on my laptop.
This must be reviewed later, as the waiting is annoying.
2021-12-08 14:18:32 +02:00
227aaf4021
Dirty fix of the otherwise non-literal arrays.
2021-12-08 14:09:15 +02:00
0078f4db56
Cython evaluation of "normal" and Ewald-summed SSWF
2021-12-08 14:09:15 +02:00
210ddaa527
ScatteringSystem, ... definitions to pxd file
2021-12-08 14:09:15 +02:00
c4d0700aca
SSWF evaluation functions for debugging Ewald sum.
2021-12-08 14:09:15 +02:00
86d5245ea1
Additional phase factors in Ewald sum for debugging
2021-12-08 14:09:15 +02:00
afda889a39
WIP documentation on phase/normalisation implementation.
2021-12-08 14:09:15 +02:00
8069634930
Ewald summation consistency test for lattice basis fields.
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In-plane test currently passes, out-of-plane does not.
2021-12-08 14:09:15 +02:00
a7c70344c5
finiterect-constant-driving more metadata output
2021-12-08 14:09:15 +02:00
c0ade8cf2b
Remove bugs of removed code from BUGS.rst.
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Some of the other bugs might have been already fixed
as well, this has to be reviewed, and also doxygenised.
2021-12-08 14:09:15 +02:00
fa6d93d3e8
Enable separation of long- and short-range of Ewald sum in python
2021-12-08 14:09:15 +02:00
7e390180cd
Fix prange race conditions.
2021-12-08 14:09:15 +02:00
1158e116d2
"Basis fields" for finite systems.
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There seem to be race conditions in the prange'd cython parts.
2021-12-08 14:09:15 +02:00
414bee6c9f
"Basis fields" for finite systems
2021-12-08 14:09:15 +02:00
24a6ea01d7
Include vlen in the solver (yet another regression from 087cd1c)
2021-09-21 09:59:26 +03:00
50a5aa11a6
Add residual to solver (fix regression from 087cd1c)
2021-09-15 16:46:13 +03:00
572e15edbb
Merge branch 'python_tmg': T-matrix generators from python functions
2021-08-23 08:42:50 +03:00
b12fc991e5
Custom python T-matrix generator test.
2021-08-23 08:39:27 +03:00
a5b137847a
Custom python T-matrix generators
2021-08-22 09:01:16 +03:00
314cde1b99
BaseSpec "constructor" from C pointer.
2021-08-21 19:05:49 +03:00
80ee8b0d53
setup.py improvements
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- resolve numpy header location using numpy.get_include()
- a hack to install cython, numpy before calling setup()
(needed for cythonize() and get_include()) if necessary
- use named lists to reduce repetitions
- remove gslcblas from linker dependencies
- remove some old, commented out stuff
2021-08-08 08:02:06 +03:00
087cd1cab3
Merge branch 'beyn_pureblas'
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Getting rid of gsl_matrix and gsl_cblas dependencies in the
implementation of Beyn's algorithm. This avoids header clashes between
gsl_cblas.h and cblas.h.
2021-06-11 11:12:42 +03:00
9d556e7b23
Remove all gsl_matrix_... related code in Beyn.
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Now that pure BLAS implementation is working, this in no longer needed.
Getting rid of gsl_matrix and gsl_cblas eliminates header clashes between
GSL and other CBLAS implementations.
2021-06-11 11:11:17 +03:00
f19c590d6e
Pure BLAS Beyn: cleanup commented out GSL code
2021-06-11 11:11:17 +03:00
2be3521333
beyn pure BLAS: fix indices and strides
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Also fix amos reference in CMakeLists
2021-06-11 11:11:17 +03:00
64f77557a7
[WIP;BROKEN] Getting rid of gsl linear algebra in Beyn.
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Segfaults in LAPACKE_zgesdd.
Former-commit-id: 39ce2f70e214bfe2fba6f1ec2960139194dbc761
2021-06-11 11:11:17 +03:00
7e0d7639e8
Fix tests/CMakeLists amos reference
2021-06-09 13:28:18 +03:00
Marek Nečada
Marek Nečada
Kristian Arjas