dca04153f2
Fix unitialised diagonal blocks in full modeproblem matrix.
...
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.
...
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.
...
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
36c5d5236a
Fix CQuat.from_rotvector()
2021-02-08 08:47:40 +02:00
cf2aca7f03
Silent NAN (with warning) instead of crash for singular Bessel at zero
2020-11-17 10:57:16 +02:00
3479721455
Workaround for crashing spherical Bessel funcs at large distance.
...
This leads to loss of precision nevertheless, but it should
not be critical, especially if the main use is in far field patterns.
2020-09-02 12:15:26 +03:00
6189918348
finiterect-constants-driving always output the actual ccd_size
2020-09-02 09:30:23 +03:00
031397aacd
finiterectlat-modes.py fix filename pattern
2020-08-03 17:58:50 +03:00
1a4b279eff
Add D2h/D4h choice for square lattices in finiterectlat-modes.py
2020-08-03 14:50:33 +03:00
5285210489
Fix/update finiterectlat-modes.py
2020-08-03 14:36:06 +03:00
ae62cf903d
C99 standard compliance for static const initialisers.
2020-07-23 14:18:07 +03:00
5246229b2d
Code reuse
2020-07-23 10:00:39 +03:00
868e603f1c
Infinite periodic system scattered field "bases"
2020-07-23 07:23:47 +03:00
bf297c11c3
Alternative approach in recursive "Delta" to avoid overflows.
2020-07-21 05:07:23 +03:00
9e42520371
Docstrings, array dtypes, fix _sswk "constructor"
2020-07-20 12:29:37 +03:00
a68e1d8f8c
Fix Ag Drude-Lorentz parameters also in the Python version.
2020-07-08 19:37:13 +03:00
a669e661e3
Fix Drude Parameters
2020-07-08 16:00:33 +03:00
d19a7813f7
Update gitignore
2020-07-08 15:58:42 +03:00
07c2f678b2
Fix finite <-> infinite error
2020-07-04 01:50:00 +03:00
38fca209ef
Some features to enable ScatteringSystem reconstruction
2020-07-03 23:04:53 +03:00
Marek Nečada
Kristian Arjas