c5a82516eb
Merge branch 'master' of necada.org:~/repo/qpms
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Former-commit-id: 02d05da51614f95e6aae4c80da62b6eab940ff62
2018-12-25 22:17:49 +00:00
cab66465ba
Some cpython extern declarations / typedefs.
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Towards accessing the ewald summation functions from python.
Former-commit-id: e384cbf2194f2d51357266ac345bfeace7e02b9f
2018-12-26 00:15:19 +02:00
cac8ee4dfd
Update forgotten struct name
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Former-commit-id: 77c8dcb871ccb11a37be416a0f3bf19b2ee65abb
2018-12-25 23:50:39 +02:00
7fb84d1d02
Some more description of intent in symmetries.h
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Former-commit-id: c5d64a7a203e5e50d9faadf0a085e5b895cf7d78
2018-12-25 22:43:57 +02:00
cee14a69e3
Some "declarations of intent" for new C code.
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Former-commit-id: 552279d756fc30f9138f8fc3a9fbc5f901466547
2018-12-25 22:34:37 +02:00
536301fddc
constants.py: unit conversions
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Former-commit-id: 61ecddf9bb1d4c4a0355bad5edcae435a160aeb2
2018-12-25 22:15:23 +02:00
5fca79fc9e
Using hypot for 2d norm
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Former-commit-id: eb0c5824286c4a56ab5ac068972d13a42aa78838
2018-12-22 03:25:41 +00:00
328d22de89
Rename ewald3_constants, move legacy code
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Former-commit-id: e83dcfa532f7b8d7345103752aca924a56ad7138
2018-12-21 19:31:45 +00:00
fd1aed02ca
Complex k support for new ewald sums.
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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
d2b34f9407
Some preparation for complex k
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Former-commit-id: 62f3bc88de27f43ba82199a2fe221ba60b199e0d
2018-12-21 16:50:53 +02:00
b968b55cfe
Sara rect irrep decomposition
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Former-commit-id: e35e732577bf3dd920ee8a4c8f03523ea313b395
2018-12-17 17:27:31 +02:00
7bf6d1dc7b
Symmetry projection operator generation
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Former-commit-id: 58b0d7b3f2a292c26964571edf159b26f0eef0ed
2018-12-17 16:46:51 +02:00
a5739c6e74
Generalize point group representation code + some useful groups
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Former-commit-id: 086e2142ca248c82999363ecea0555a560113a38
2018-12-17 12:14:18 +02:00
324303478c
W file processing for variable particle number, some convenience funcs.
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Former-commit-id: f75687d81961da077bce21fdfe4f1721173e00b7
2018-12-17 11:03:17 +02:00
665ad09dbb
General 2D vector translation coefficient app.
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Results seem consistent with the prior triangular lattice code
Former-commit-id: 99e2aec5d0662c46c2aaa5e4496033ddbb506042
2018-12-12 12:03:30 +02:00
70af55649e
New generation ewald sum tests for various geometries – results consistent.
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Former-commit-id: 8228a0f15c3ca03076b7205f64892234c5c6bd5b
2018-12-11 22:59:55 +00:00
703d09a566
Fix reciprocal basis in lattices2d.c. New ewaldshift test gives results consistent with the legacy code.
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Former-commit-id: e8c3ab317136614852749fd65a0c1326158eee5e
2018-12-11 22:22:25 +00:00
4695792772
Test of the new api – results disagree with the old one.
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Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
2018-12-11 11:36:12 +00:00
3972f0a2e3
ewald.c fix new init memory management.
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Former-commit-id: 582e34027bad4bd1ee017886d3dc2120a8c0bf3c
2018-12-11 11:09:38 +00:00
f3e1e70b62
l2d unit cell area calculation
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Former-commit-id: e714f4fb33669138cb45179f323893b3e996fd78
2018-12-11 06:51:23 +00:00
8ce2956911
Dudom; towards general 2D ewald sums
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Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
2018-12-10 18:47:27 +02:00
105cf3e993
C lattices: Implement 2D reciprocal basis calculation. Untested.
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Former-commit-id: dcea1aead71341bb5e46457ce9b22abfc8b43800
2018-12-10 18:15:37 +02:00
490e6491d0
Generic ("any coordinate system") union point type
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Former-commit-id: 3ee7def1bed539161ceaf42ecf392871a4cfcdea
2018-12-10 17:10:47 +02:00
2fd17cc697
test_latticegenxyweb.c fix compilation command, add test case.
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Former-commit-id: 08b07d41cd6819ccb272cf3310467e806da9f6fe
2018-12-10 14:43:11 +02:00
47cd2b8c59
Latticegen xyWeb, slightly tested as well.
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Former-commit-id: 1a51ed4080f5a17b797b27fb2425052beacfb687
2018-12-07 23:11:08 +00:00
38a26d074b
xyWeb lattice generator, untested
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Former-commit-id: 23ebe13392f30118d6bc090ca285c8de3b2a4a53
2018-12-07 09:55:45 +00:00
1b24794baa
Refactoring lattice generator API (dimensionality generalisation)
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Former-commit-id: 3eb6623ed298bf1e2a458d15c237e83b3b3cf70d
2018-12-06 22:30:34 +00:00
0719043653
Polar and 2D cartesian coordinate conversions
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Former-commit-id: 0fee2d7c0f9a0f26267887e563ad237efb5be8ed
2018-12-06 22:25:59 +00:00
530270b5af
lattices2d.c implement finding the "base vector hexagon" inscribed sphere radius
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Former-commit-id: 075a19b07a8066d31378990470a90c4a7e8689ce
2018-12-06 20:42:11 +00:00
a06ac73663
Práce na generátorech mřížek... Dudom.
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Former-commit-id: 55eeba3d3325e668ba5da3d1b556eeae406fb687
2018-11-30 16:59:12 +02:00
45eadd13db
fix z-axis latticegen
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Former-commit-id: ab81c5470a3e8831f3ca38dbed54cf7c5d04ce90
2018-11-29 16:19:09 +02:00
6b88106cce
Lattice generator tests.
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... there are bugs to be fixed
Former-commit-id: 2437fc3c1dd76ba5bbe83d082b036758c5ba8ba7
2018-11-29 15:59:45 +02:00
a300ac9e0f
Lattice gen z-axis done, untested
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Former-commit-id: 2b37429596400291b7ce8452fc12c1b9e33ee4c3
2018-11-29 15:26:26 +02:00
394fc3813a
Hexlaser paper fix fig S11 axis label crop
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Former-commit-id: d8cb511a77fd47a9a4dcfc7bbe36381adc79c7e3
2018-11-28 18:11:09 +02:00
ad431b63d8
Copy ewaldshift2.c test to start testing teh new funs
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Former-commit-id: d31a820f22444f9e1421c3f06ef6c91fa9b0be27
2018-11-24 23:12:21 +00:00
be7da65b5a
Wrap function ewald3_sigma_long
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Former-commit-id: b36f1095d792b9bfd54d28fa9d0da5de0da0ba3f
2018-11-24 23:10:32 +00:00
0c55595d08
Implement LR part of 1D in 3D Ewald sum along z-axis; compiles, untested
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Former-commit-id: 2a9b972dc012401c08758ee768667dfd3a3882c4
2018-11-24 12:51:57 +00:00
ccc409ba34
Fix k power in 2D LR part Ewald; alternative expressions for 1D LR part Ewald.
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Former-commit-id: 79d9a7a77797d810b6a028604f02f4f27139acf9
2018-11-24 11:10:03 +00:00
b90bf2875b
Práce na 1D ewaldovi; du dom.
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Former-commit-id: dbecec91884dd005a2001c71d4bbe50de74fc8d0
2018-11-22 16:49:37 +02:00
577a4a5a28
Duspát
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Former-commit-id: 03503b9541198b86495636cef73271f5cce1d759
2018-11-22 00:02:31 +00:00
de316bdfb1
Forgotten header file commit.
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Former-commit-id: 68c61076080110267e3ee7cd5cfaab68313ccf3f
2018-11-21 19:42:17 +00:00
c7c9dc52b0
General 3D Ewald short-range part now compiles.
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Unchecked, untested.
Former-commit-id: 40c10a0eef6575cd29e95be5a0908e28c24ded1d
2018-11-21 19:41:20 +00:00
11f380170a
Half-implemented the general short-range part of ewald sum in 3D,
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unchecked, untested, dudom.
Former-commit-id: b3551114b8c7136e378feb6dc78cb575a5bfc162
2018-11-21 19:49:07 +02:00
4d38f64b61
Formulation of the "simple" 1D problem
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Former-commit-id: b93a0a851fe2b11e8c226a96cdfc984e14be2ff6
2018-11-20 09:59:01 +00:00
c00855a1e6
dudom
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Former-commit-id: 9584e40968c45c3acc25e90b51d28a1bb28b8f0c
2018-11-14 18:36:15 +02:00
c3a89b24ad
Abstract lattice point generators
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Former-commit-id: 7c2d5d2a94f2888150ea2bad79d4e287a3323061
2018-11-14 15:15:17 +02:00
f4d4f6f405
ewald.tex (LyX export) should not be in the repo
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Former-commit-id: d3083a66827f1d42d9ec94c34cd42d5ccf9b3f90
2018-11-14 10:43:37 +02:00
cffe339c5d
Working on 1D ewald sums
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Former-commit-id: 957a1638d81f80032ee86bfd374004743f230767
2018-11-14 06:37:59 +00:00
42ae511de6
ewald notes references
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Former-commit-id: 1298e2f4f57d6393a3cdd973d9efa8921dc39182
2018-11-13 09:03:48 +00:00
3bbdee9726
Some 1D lattice sums
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Former-commit-id: 0be7e862f22ebb37523d263ad98856c1dfcc1bff
2018-11-11 07:06:35 +00:00
Marek Nečada