53764f3dd1
Fix qpms_vswf_set_reindex().
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continuous-integration/drone/push Build is passing
Details
Stupid typo with possibly serious consequences...
2022-06-23 11:34:15 +03:00
2a85b16347
sympy fix deprecated cyclic printing init
continuous-integration/drone/push Build is passing
Details
2022-06-21 09:35:36 +03:00
260b053102
Fix __version__, pdf annotate function
2022-06-21 08:49:23 +03:00
78992188fd
Initial version info in the C library
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continuous-integration/drone/push Build is failing
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Cmake modules taken from https://github.com/rpavlik/cmake-modules
see also https://stackoverflow.com/q/1435953
2022-06-21 06:25:22 +03:00
3a34effe34
Don't import qpms_p in __init__, remove scipy from install dependencies
2022-06-07 06:10:24 +03:00
1aac5de903
Replace scipy.constants with own constants module.
2022-06-07 05:55:36 +03:00
87c2fd24fe
Use detected libraries in CMakeLists.txt instead of hardcoded ones.
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Should fix some issues while building/linking libqpms.so;
still needs to be somehow done in the Python part as well.
2022-06-06 12:07:25 +03:00
aea0afee15
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 11:36:58 +02:00
77a3566aba
Fix MaterialInterpolator memory issue
2021-10-27 23:51:54 +03:00
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
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
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
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.
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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
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
38fca209ef
Some features to enable ScatteringSystem reconstruction
2020-07-03 23:04:53 +03:00
24b5371e18
Remove erroneus "assert"
2020-07-03 20:08:49 +03:00
840744ec97
Provide access to more information in ScatteringSystem
2020-07-03 19:11:06 +03:00
38a4dbfcd7
Set compiler/linker options to make cython parallelisation actually work.
2020-07-03 15:10:15 +03:00
17824b062e
Attempt to parallelize scattered_E cython methods.
2020-07-03 14:20:07 +03:00
1328077490
Ewald sum optimisation
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Avoiding repeated cpow() calls yields more than 5x speedup
in the off-plane case.
2020-07-03 11:46:34 +03:00
f7883a713b
Docs: Add overview of CLI utilities; optimisation TODO
2020-07-02 22:49:12 +03:00
93118cfc07
[cleanup] Great purge of obsolete scripts
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Some of the purged scripts might be desirable
to reimplement using the new API, especially
those related to hexagonal lattices.
2020-07-02 22:29:39 +03:00
7d92f4990b
Cleanup of legacy files.
2020-06-29 09:29:40 +03:00
e0861a7d40
Doxygen annotations of header files.
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Also more politically corrent file name.
2020-06-29 09:14:19 +03:00
90458af3be
Don't pass XYONLY flag when it's not XYONLY
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(Caused assertion failed.)
Former-commit-id: 9765414f6c91b114cd84562d5587e586e1e244b3
2020-06-01 16:37:12 +03:00
6009de6fa2
Evaluate scattered electric fields in 2d-periodic system.
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Former-commit-id: 36386215f9d330a3047cb9a294ccc1de55f2121f
2020-05-31 16:34:09 +03:00
3046f03734
PGen_shifted shifted point metagenerator
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Former-commit-id: 031bc6609e5cb316fd036c5e82c89e9c4fe6bf20
2020-05-31 13:30:34 +03:00
61a2baecb0
Constant factors in general (off-plane) Ewald 2D-in-3D sum
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Former-commit-id: a8224c69682b765a36988ee62e399d97cd979f2c
2020-05-30 22:39:20 +03:00
97977dbb46
WIP Ewald 2D in 3D general z != 0 constant factors.
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Former-commit-id: 787689f357bd8670948ba8ce7d8dc1205ca77d0f
2020-05-29 15:55:52 +03:00
975d23b557
Branch selection for Δ_n in Ewald sum
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Former-commit-id: 6c3d6e6aa9010bb66975f65397b8a061fac1b5ef
2020-05-28 13:13:08 +03:00
c50f40a747
Implementation of the Δ_n factor as a series; error estimates.
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The error estimate for the recurrence approach is buggy.
Former-commit-id: f5183eaacf6a592461f07f72e04d346a42f9fca6
2020-05-27 15:52:13 +03:00
c056099d5a
Fix signs in the lattice sum Delta (recurrent formula)
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Former-commit-id: 9cb3df31e5a8b6395252454a0b85f6ce3459a781
2020-05-26 20:25:04 +03:00
626ffd77cd
Wrappers for testing z != 0 lattice sum related special functions.
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Former-commit-id: a6be46f81850b1c01c72ea96c141c92a98f6ace8
2020-05-22 15:44:20 +03:00
85dbf79caa
WIP 2D-in-3D Ewald sum for z != 0
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Not tested; error estimates not yet implemented.
Former-commit-id: d6886f64eb8b7e137abf6f187f8cd75f21a5f591
2020-05-19 17:10:00 +03:00
932f30e9f9
long double literals instead of doubles
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Former-commit-id: 27eb992cbe68aef637a7f71bf2dd0f3431fb1439
2020-05-19 15:52:47 +03:00
43c2de4f35
CMakeLists for Faddeeva
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Former-commit-id: 26b0e909cc50ca962b83d411f67a98f2a21cf259
2020-05-19 15:52:08 +03:00
4bf3bb1bb1
"slice" argument type in argproc.py
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Former-commit-id: 35117c0a6c09063c41350bb6bc2e07ef2adf97c0
2020-05-03 21:29:10 +03:00
Marek Nečada
Marek Nečada
Kristian Arjas