Marek Nečada
|
1cd4733e85
|
Fix ewald32_sigma0()
Former-commit-id: 969764c516c0e0e8cc928e18447eb5327791d5bc
|
2018-09-06 11:52:54 +03:00 |
|
Marek Nečada
|
adc731029e
|
More test params etc. (still wrong results)
Former-commit-id: 589f4a643ac318f384554b83318355289fdf827d
|
2018-09-05 19:45:28 +00:00 |
|
Marek Nečada
|
d69bd91356
|
Ewald test fixes.
Former-commit-id: e39e837ac508c89b771e6f96b1fb244f2b7b2e05
|
2018-09-05 19:07:41 +00:00 |
|
Marek Nečada
|
b707f65d83
|
Ewald sum first test compiles
Former-commit-id: bb63ffdade407900478c26f2e10bc0ee8efb5154
|
2018-09-05 18:50:02 +00:00 |
|
Marek Nečada
|
e11f995b52
|
Scalar m,n indexing to allow n = 0.
Former-commit-id: 4b6f2f3611a00e2019b54bfe73c407baafdd8355
|
2018-09-05 12:39:02 +00:00 |
|
Marek Nečada
|
16ce3a6ba8
|
Sigma0 ready, it's time for writing some tests.
Former-commit-id: 956254dcd4c337374d945465ff228fc40595fc3e
|
2018-09-05 11:09:22 +00:00 |
|
Marek Nečada
|
03ab9755a5
|
ewald.c compiles
Former-commit-id: 7bcd240f3d9b5aba233550e4242736e700f96c35
|
2018-09-05 07:58:13 +00:00 |
|
Marek Nečada
|
858e997981
|
Ewald short-range part etc.
Former-commit-id: 181d2da97f80dfcbe942d27819d831895a2df263
|
2018-09-05 09:07:03 +03:00 |
|
Marek Nečada
|
f3a0ae6283
|
Small addition in ewald notes on the sign of m.
Former-commit-id: 7034142a9d9fd4fd0de272bb30f816385ee31183
|
2018-09-03 20:56:27 +03:00 |
|
Marek Nečada
|
fb7b84e066
|
Note about argument order in translations.h
Former-commit-id: 38214dbf55ad1a4cb6b168d8aad9422f000a8cf0
|
2018-09-03 19:49:33 +03:00 |
|
Marek Nečada
|
08f7590f60
|
Some notes about ewald sums in [LT]
Former-commit-id: 96d54a76ac45b5b17e88d41361318ff3ca1cec5c
|
2018-09-03 11:07:17 +03:00 |
|
Marek Nečada
|
83253bfc0c
|
Dudom
Former-commit-id: ce1f24b4b792b797985113d2c76f2191847c91ac
|
2018-09-02 06:19:50 +03:00 |
|
Marek Nečada
|
6c09121a5d
|
SR ewald sum in progress
Former-commit-id: 927486c4e73f5d60dd1f3c94ff5b4878506a5e17
|
2018-08-27 11:39:29 +00:00 |
|
Marek Nečada
|
7c0f285c23
|
Jdunakonferenci
Former-commit-id: e734bb63665d03b986a98e45f937979eacab58c4
|
2018-08-27 10:28:34 +03:00 |
|
Marek Nečada
|
758c37b2b2
|
Ewald summation LR part, stupid.
Former-commit-id: 9795ad00b41e83c30feb027853a13959d8b506ea
|
2018-08-27 09:45:11 +03:00 |
|
Marek Nečada
|
467c82c444
|
A switch safety default statement.
Former-commit-id: 83924f9b7186028b9775fab3e0f1b12ecbc309f0
|
2018-08-27 07:50:37 +03:00 |
|
Marek Nečada
|
ee0086ccf5
|
Ewald sum prototypes
Former-commit-id: 967f344c65508e86373034e2a09932b5e1218d51
|
2018-08-27 07:50:00 +03:00 |
|
Marek Nečada
|
cd937e73eb
|
Rename macros for old "ewald-like" sums
Former-commit-id: 7ac883fff074a19f3418bf78179d7d7135f3fa41
|
2018-08-27 01:13:37 +00:00 |
|
Marek Nečada
|
4d039b6031
|
Malá illustrace effektivity řazení r-ek
Former-commit-id: 12578f504607542b500ce4287cb6341bdb119056
|
2018-08-26 20:28:46 +00:00 |
|
Marek Nečada
|
e84483b2e8
|
A stupid shift function for points2d_rordered_t
Former-commit-id: bbba5408081965d8550d78fed5b7569c5cff95b8
|
2018-08-26 19:36:45 +00:00 |
|
Marek Nečada
|
60e1490d74
|
"Annulus view" for points2d_rordered_t;
+prototypes for functions inspired by lattices2d.py (not implemented)
Former-commit-id: da46b26573e3fd23b3cb3e8a0fe20c6bc3dff3e6
|
2018-08-26 16:30:47 +00:00 |
|
Marek Nečada
|
cddedad752
|
hexagonal lattice generator (gives correct results,
but valgrind issues some warnings).
Former-commit-id: ea5ced6206d1a75dccb5e72ebb4775ca3d77bfc3
|
2018-08-25 12:13:10 +03:00 |
|
Marek Nečada
|
bf9faf9783
|
Triangular lattice gen test update
Former-commit-id: a38483904bab48ea62c4195a7adb1662f4256565
|
2018-08-25 01:16:50 +03:00 |
|
Marek Nečada
|
91523005fb
|
Shifted triangular lattices
Former-commit-id: 5d37f291890930d0b3ed6cbcec16ec6eba6077c6
|
2018-08-25 01:13:27 +03:00 |
|
Marek Nečada
|
74dc487732
|
Fix test
Former-commit-id: c4fd55d8f4694271bf478e0eb6c4c25c472e6c49
|
2018-08-24 08:07:48 +00:00 |
|
Marek Nečada
|
883926daac
|
Triang lattice generation fixes; now finally working
Former-commit-id: 27a609231d8a262ebbf93e68f400c664480f5f06
|
2018-08-24 10:54:49 +03:00 |
|
Marek Nečada
|
d9285c28dc
|
Triang. lat. gen. fixes
Former-commit-id: f1bd8375c4a1e10aa922dfa922a18eaa22fe07ce
|
2018-08-23 14:33:03 +03:00 |
|
Marek Nečada
|
e6217bd363
|
Triangular lattice generator
Former-commit-id: b3b2bdafacb2cc91b1ebb28ed48b1549451e528a
|
2018-08-23 14:18:27 +03:00 |
|
Marek Nečada
|
ca454669d1
|
Dudom doopravdy
Former-commit-id: bc76e84f71750f47f07a3a08bf49044dc9f1ae70
|
2018-08-22 19:22:11 +03:00 |
|
Marek Nečada
|
ec7edda67e
|
Unfinished generation of equilateral triangular lattices (dudom).
Former-commit-id: 4cc4da2e9755c279aba0d14c296f76de2cbebd04
|
2018-08-22 17:14:07 +03:00 |
|
Marek Nečada
|
4e7bc364ac
|
Lattice sum constants fators
Former-commit-id: 0337b5e459ad57ca81c4c903f1bc4446ec7e5566
|
2018-08-21 15:13:42 +00:00 |
|
Marek Nečada
|
78f0e56082
|
Shifted Fourier transform in the Ewald notes
Former-commit-id: 11eee4d35dc524692ba6077e7a2da6c1b636df7d
|
2018-08-21 10:36:45 +00:00 |
|
Marek Nečada
|
2f6ab47d2e
|
Mathematica check the incomplete gamma function results.
Former-commit-id: 0eaac1b86051acdffd08f2861f4470a9030d2eed
|
2018-08-20 16:59:39 +03:00 |
|
Marek Nečada
|
7093ff3add
|
fix incomplete gamma for negative x; tests
Former-commit-id: 688dc830c0b9396ceea7f503783f62d760ccf601
|
2018-08-20 16:29:36 +03:00 |
|
Marek Nečada
|
f273a46a9a
|
Incomplete gamma functions for complex second arguments (needed in
Ewald summation)
Former-commit-id: 409630d01d58f8f4e69dceb3cd59af22576acc41
|
2018-08-20 15:25:08 +03:00 |
|
Marek Nečada
|
5b1c1a2b27
|
testy kvadratur - řídící makra
Former-commit-id: f45885c614269b701c3ef4939fd00af6e3088400
|
2018-08-19 10:55:48 +00:00 |
|
Marek Nečada
|
572a5bb4bd
|
New random input data for integral tests
Former-commit-id: eb1c229e56956ec17f9bb23f1d8f49674d267656
|
2018-08-19 06:55:54 +00:00 |
|
Marek Nečada
|
2b0a16f56c
|
Mathematica integration test
Former-commit-id: 810941fd93cdf9d26668f74f9e2e5941e5102201
|
2018-08-19 09:41:24 +03:00 |
|
Marek Nečada
|
3b89f6fbfc
|
Integrals test input values
Former-commit-id: b11aa3dcc87bbccf77f3e4449c6d0ad6045f9bb4
|
2018-08-19 06:37:02 +00:00 |
|
Marek Nečada
|
dd95de97f2
|
Test direct quadrature of the sigma2 integral in Ewald sums. C
Former-commit-id: 50b7bf83971c9693b59256e6f02b99acb2e84581
|
2018-08-18 08:50:04 +00:00 |
|
Marek Nečada
|
8ca7671092
|
Notes: how does the l-cutoff affect absorption?
Former-commit-id: 059c1f8a7aa29f19e2febe54d360ab045782603b
|
2018-08-12 20:54:14 +00:00 |
|
Marek Nečada
|
9e30722756
|
Permutation group homomorphism – sympy/numpy versio
Former-commit-id: 9fbc18dc9d2e4f22a5450e8e2aca799da45f5698
|
2018-08-08 22:55:07 +03:00 |
|
Marek Nečada
|
6314a21eb0
|
Note smash stacking bug
Former-commit-id: 6b73fbac57463b6f391fb73dfd243692b2434690
|
2018-05-18 07:12:15 +03:00 |
|
Marek Nečada
|
fb78c7fa48
|
Check argc
Former-commit-id: 11ffbe17d94708b8755f3a228040e723c987b248
|
2018-05-17 23:12:52 +00:00 |
|
Marek Nečada
|
c4a6841973
|
Fix filename
Former-commit-id: cbea92bd158077948efb2a8ec933e01fd4132822
|
2018-05-18 01:59:13 +03:00 |
|
Marek Nečada
|
f42cdb8f6b
|
Calculating W with "smarter" I/Owq
Former-commit-id: 4155eaf7aab80dc121976555f8595f7c1549af84
|
2018-05-17 22:22:11 +00:00 |
|
Marek Nečada
|
7c55453287
|
fix k loading in loadWfile
Former-commit-id: 93cc473f2bfd4229a5290ede85b3cd4b78b50694
|
2018-05-17 20:15:08 +03:00 |
|
Marek Nečada
|
6049c8425f
|
Loading Ws files
Former-commit-id: 6d72c394d5b5817efc8ecbdcb5add071111bbf2d
|
2018-05-17 13:00:44 +03:00 |
|
Marek Nečada
|
294ed51075
|
Preciser name
Former-commit-id: e0df33a7873d52adb6e2a73c3c94f1d94a699371
|
2018-05-17 06:04:03 +03:00 |
|
Marek Nečada
|
a7e74d7bf4
|
Minor tweak
Former-commit-id: 3e8bcfa06b17bd6defa0a60f0f394d9ef4cf14a8
|
2018-05-17 06:02:05 +03:00 |