Marek Nečada
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4e7bc364ac
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Lattice sum constants fators
Former-commit-id: 0337b5e459ad57ca81c4c903f1bc4446ec7e5566
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2018-08-21 15:13:42 +00:00 |
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Marek Nečada
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78f0e56082
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Shifted Fourier transform in the Ewald notes
Former-commit-id: 11eee4d35dc524692ba6077e7a2da6c1b636df7d
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2018-08-21 10:36:45 +00:00 |
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Marek Nečada
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2f6ab47d2e
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Mathematica check the incomplete gamma function results.
Former-commit-id: 0eaac1b86051acdffd08f2861f4470a9030d2eed
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2018-08-20 16:59:39 +03:00 |
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Marek Nečada
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7093ff3add
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fix incomplete gamma for negative x; tests
Former-commit-id: 688dc830c0b9396ceea7f503783f62d760ccf601
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2018-08-20 16:29:36 +03:00 |
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Marek Nečada
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f273a46a9a
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Incomplete gamma functions for complex second arguments (needed in
Ewald summation)
Former-commit-id: 409630d01d58f8f4e69dceb3cd59af22576acc41
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2018-08-20 15:25:08 +03:00 |
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Marek Nečada
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5b1c1a2b27
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testy kvadratur - řídící makra
Former-commit-id: f45885c614269b701c3ef4939fd00af6e3088400
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2018-08-19 10:55:48 +00:00 |
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Marek Nečada
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572a5bb4bd
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New random input data for integral tests
Former-commit-id: eb1c229e56956ec17f9bb23f1d8f49674d267656
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2018-08-19 06:55:54 +00:00 |
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Marek Nečada
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2b0a16f56c
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Mathematica integration test
Former-commit-id: 810941fd93cdf9d26668f74f9e2e5941e5102201
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2018-08-19 09:41:24 +03:00 |
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Marek Nečada
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3b89f6fbfc
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Integrals test input values
Former-commit-id: b11aa3dcc87bbccf77f3e4449c6d0ad6045f9bb4
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2018-08-19 06:37:02 +00:00 |
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Marek Nečada
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dd95de97f2
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Test direct quadrature of the sigma2 integral in Ewald sums. C
Former-commit-id: 50b7bf83971c9693b59256e6f02b99acb2e84581
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2018-08-18 08:50:04 +00:00 |
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Marek Nečada
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8ca7671092
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Notes: how does the l-cutoff affect absorption?
Former-commit-id: 059c1f8a7aa29f19e2febe54d360ab045782603b
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2018-08-12 20:54:14 +00:00 |
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Marek Nečada
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9e30722756
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Permutation group homomorphism – sympy/numpy versio
Former-commit-id: 9fbc18dc9d2e4f22a5450e8e2aca799da45f5698
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2018-08-08 22:55:07 +03:00 |
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Marek Nečada
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6314a21eb0
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Note smash stacking bug
Former-commit-id: 6b73fbac57463b6f391fb73dfd243692b2434690
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2018-05-18 07:12:15 +03:00 |
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Marek Nečada
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fb78c7fa48
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Check argc
Former-commit-id: 11ffbe17d94708b8755f3a228040e723c987b248
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2018-05-17 23:12:52 +00:00 |
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Marek Nečada
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c4a6841973
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Fix filename
Former-commit-id: cbea92bd158077948efb2a8ec933e01fd4132822
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2018-05-18 01:59:13 +03:00 |
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Marek Nečada
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f42cdb8f6b
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Calculating W with "smarter" I/Owq
Former-commit-id: 4155eaf7aab80dc121976555f8595f7c1549af84
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2018-05-17 22:22:11 +00:00 |
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Marek Nečada
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7c55453287
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fix k loading in loadWfile
Former-commit-id: 93cc473f2bfd4229a5290ede85b3cd4b78b50694
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2018-05-17 20:15:08 +03:00 |
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Marek Nečada
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6049c8425f
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Loading Ws files
Former-commit-id: 6d72c394d5b5817efc8ecbdcb5add071111bbf2d
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2018-05-17 13:00:44 +03:00 |
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Marek Nečada
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294ed51075
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Preciser name
Former-commit-id: e0df33a7873d52adb6e2a73c3c94f1d94a699371
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2018-05-17 06:04:03 +03:00 |
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Marek Nečada
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a7e74d7bf4
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Minor tweak
Former-commit-id: 3e8bcfa06b17bd6defa0a60f0f394d9ef4cf14a8
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2018-05-17 06:02:05 +03:00 |
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Marek Nečada
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d00ffb2de2
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Loading W lattice sums in python
Former-commit-id: 041c0d9b2c2be5f9392b09a1a22ef0300a1555cc
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2018-05-17 06:00:01 +03:00 |
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Marek Nečada
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cbab332c34
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loading tmatrices from the new scuff-tmatrix versions
Former-commit-id: fe8b6c63e859ea18cf3415deee38258aa7bde50c
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2018-05-16 21:04:15 +03:00 |
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Marek Nečada
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12f9191a09
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Test the translation operator array function
Former-commit-id: b2ccef5adc99d27e24e730b817ce40ae0c98d4c2
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2018-05-16 13:01:14 +03:00 |
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Marek Nečada
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f1bb8a7c35
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BUGS: noticed probable float overflow
Former-commit-id: ffdedd9fe3935b65f51a88b26c220abf2dd8766c
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2018-05-16 12:12:51 +03:00 |
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Marek Nečada
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961baedc61
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Test array version of translation functions -- incomplete.
Former-commit-id: 191be54debe2306df7133ac4f48202e94e87cfa2
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2018-05-16 05:05:20 +00:00 |
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Marek Nečada
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1cc1793f57
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Fix memory corruption, python package installability
Former-commit-id: d9d89ff20b67132e8d88d55b206a8856a395f1f2
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2018-05-15 14:37:05 +03:00 |
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Marek Nečada
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65e8271feb
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hexlattice_ewald: už to něco robí
Former-commit-id: c55716f7ac150413bd0c5891eba4995ea521fffe
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2018-05-15 11:03:33 +03:00 |
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Marek Nečada
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81803d16a4
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Hexlattice ewald summation compiles
Former-commit-id: 4bdbd08da64527e77926f66656ef1b0b81546cdb
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2018-05-15 01:47:07 +00:00 |
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Marek Nečada
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2b00af241e
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More 2d vectors features
Former-commit-id: d260aeb125cbefaefcadd375c148ce06e8ba96be
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2018-05-14 23:15:29 +00:00 |
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Marek Nečada
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8123af47b3
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Triangular lattice generation
Former-commit-id: b747cba4af2cd1fefe5420a551d3524cc184adca
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2018-05-14 20:05:31 +00:00 |
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Marek Nečada
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5365ae97d5
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hexlattice ewald: lattice generation
Former-commit-id: 1b7494125603332d5bb2ffb3e607095452661c50
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2018-05-14 18:38:49 +00:00 |
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Marek Nečada
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120a18a514
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Kahansum fix header
Former-commit-id: 1679d5170dedf5ef3218182b9e57e8f4f56c4737
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2018-05-14 18:35:28 +00:00 |
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Marek Nečada
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4bfd0ce717
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Some 2d cartesian vector functions
Former-commit-id: f5de4b53cee352d5c1866dfc0a771f462b50af7a
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2018-05-14 18:00:38 +00:00 |
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Marek Nečada
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41366c175d
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Translation operators long range part fourier transform
Former-commit-id: 7c5e6f557f3334f42e0b3bd955aafdefa775e863
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2018-05-14 17:15:12 +00:00 |
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Marek Nečada
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b6e1663619
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Fix comments and limits (at least I think it's a fix)
Former-commit-id: 72f1cddf58f6e6a2e01d1e87174c147c38ead0dd
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2018-05-14 15:58:32 +00:00 |
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Marek Nečada
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08f0332dbb
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ewald.lyx: Fix sign connection formula for cylindrical bessel functions
Former-commit-id: 6ab112965c8c3060615baeb3d534bda23bf09d44
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2018-05-14 10:43:02 +03:00 |
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Marek Nečada
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8bf9a1c54d
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Fix besselbuf sizes, start implementing short-range parts.
Former-commit-id: 7858c87377afe9e6484f6bd906d2fabfb9953945
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2018-05-14 10:02:15 +03:00 |
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Marek Nečada
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51d354985f
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More comments
Former-commit-id: f7abe9035ffeae9e5e22c091ca2b0e034d2b5145
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2018-05-14 07:40:08 +03:00 |
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Marek Nečada
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2da546f7c2
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More comments to bessels.h
Former-commit-id: b0a922527c704ac1532db6042239bddab641915c
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2018-05-14 07:04:05 +03:00 |
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Marek Nečada
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c0f23fce55
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./dipdip-dirty stuff moved to ./qpms + comments, asserts and consts
Former-commit-id: 6005fcf91ca007b7e6d7093d1e82a0a305f28ffd
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2018-05-14 06:52:32 +03:00 |
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Marek Nečada
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9e03e819a9
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Some notes about scuff-tmatrix interoperability
Former-commit-id: c9af5492c190f2012b5592d4434fec776a646de7
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2018-05-13 14:55:44 +03:00 |
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Marek Nečada
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a22b6b5712
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Cleanup
Former-commit-id: 3a84f7eb73045e4c1ca6e380f9d1746fb9b870c3
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2018-05-13 07:18:56 +00:00 |
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Marek Nečada
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1cf7014415
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Making reserve in bessel buffers (TODO check the actual size needed later.)
Former-commit-id: d062dbb2a6cda23678b4557ce510aa0426a2f73a
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2018-05-13 07:02:18 +00:00 |
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Marek Nečada
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6a6a3853e1
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Fix regression
Former-commit-id: 89b21f29bdd06afcb3d49a8532d3a0c551f21a22
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2018-05-13 00:15:02 +00:00 |
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Marek Nečada
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d954615db0
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Update BUGS
Former-commit-id: a262bc5b2dbf39fb05918ad3c2bd8c14549d9a9c
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2018-05-13 00:04:18 +00:00 |
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Marek Nečada
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e9b97ba808
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Translation coefficients now correctly account for csphase
Former-commit-id: 13bf2de0847b57fe8723968e00000a4ea6bfd315
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2018-05-12 07:03:34 +00:00 |
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Marek Nečada
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75e0d135d3
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csphvec_reldiff version with tolerance
Former-commit-id: f2ddb1fd9c55aff96b1e9f4145cb93bf255b6318
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2018-05-12 06:09:13 +00:00 |
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Marek Nečada
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9bf0736dd4
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Fixes in less used functions
Former-commit-id: c90e785fd2f7a1672447d4d3136ce7c443dc1b8e
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2018-05-11 19:13:02 +00:00 |
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Marek Nečada
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e55847425a
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different tests of vswf translations
csphvec_t norm and relative difference functions
Former-commit-id: 39addcec6e5429e82698751427ffca03168569e3
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2018-05-11 14:29:58 +00:00 |
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Marek Nečada
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9e2ad963f4
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Xu's antinormalisation (broken, though)
Former-commit-id: 36ce5c8fdb1e63fe790cb40097f22b38fb2dff00
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2018-05-09 08:51:41 +00:00 |