Marek Nečada
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cab66465ba
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Some cpython extern declarations / typedefs.
Towards accessing the ewald summation functions from python.
Former-commit-id: e384cbf2194f2d51357266ac345bfeace7e02b9f
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2018-12-26 00:15:19 +02:00 |
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Marek Nečada
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cac8ee4dfd
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Update forgotten struct name
Former-commit-id: 77c8dcb871ccb11a37be416a0f3bf19b2ee65abb
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2018-12-25 23:50:39 +02:00 |
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Marek Nečada
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7fb84d1d02
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Some more description of intent in symmetries.h
Former-commit-id: c5d64a7a203e5e50d9faadf0a085e5b895cf7d78
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2018-12-25 22:43:57 +02:00 |
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Marek Nečada
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cee14a69e3
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Some "declarations of intent" for new C code.
Former-commit-id: 552279d756fc30f9138f8fc3a9fbc5f901466547
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2018-12-25 22:34:37 +02:00 |
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Marek Nečada
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536301fddc
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constants.py: unit conversions
Former-commit-id: 61ecddf9bb1d4c4a0355bad5edcae435a160aeb2
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2018-12-25 22:15:23 +02:00 |
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Marek Nečada
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d2b34f9407
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Some preparation for complex k
Former-commit-id: 62f3bc88de27f43ba82199a2fe221ba60b199e0d
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2018-12-21 16:50:53 +02:00 |
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Marek Nečada
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b968b55cfe
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Sara rect irrep decomposition
Former-commit-id: e35e732577bf3dd920ee8a4c8f03523ea313b395
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2018-12-17 17:27:31 +02:00 |
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Marek Nečada
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7bf6d1dc7b
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Symmetry projection operator generation
Former-commit-id: 58b0d7b3f2a292c26964571edf159b26f0eef0ed
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2018-12-17 16:46:51 +02:00 |
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Marek Nečada
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a5739c6e74
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Generalize point group representation code + some useful groups
Former-commit-id: 086e2142ca248c82999363ecea0555a560113a38
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2018-12-17 12:14:18 +02:00 |
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Marek Nečada
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324303478c
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W file processing for variable particle number, some convenience funcs.
Former-commit-id: f75687d81961da077bce21fdfe4f1721173e00b7
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2018-12-17 11:03:17 +02:00 |
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Marek Nečada
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665ad09dbb
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General 2D vector translation coefficient app.
Results seem consistent with the prior triangular lattice code
Former-commit-id: 99e2aec5d0662c46c2aaa5e4496033ddbb506042
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2018-12-12 12:03:30 +02:00 |
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Marek Nečada
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70af55649e
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New generation ewald sum tests for various geometries – results consistent.
Former-commit-id: 8228a0f15c3ca03076b7205f64892234c5c6bd5b
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2018-12-11 22:59:55 +00:00 |
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Marek Nečada
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703d09a566
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Fix reciprocal basis in lattices2d.c. New ewaldshift test gives results consistent with the legacy code.
Former-commit-id: e8c3ab317136614852749fd65a0c1326158eee5e
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2018-12-11 22:22:25 +00:00 |
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Marek Nečada
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4695792772
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Test of the new api – results disagree with the old one.
Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
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2018-12-11 11:36:12 +00:00 |
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Marek Nečada
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3972f0a2e3
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ewald.c fix new init memory management.
Former-commit-id: 582e34027bad4bd1ee017886d3dc2120a8c0bf3c
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2018-12-11 11:09:38 +00:00 |
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Marek Nečada
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f3e1e70b62
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l2d unit cell area calculation
Former-commit-id: e714f4fb33669138cb45179f323893b3e996fd78
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2018-12-11 06:51:23 +00:00 |
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Marek Nečada
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8ce2956911
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Dudom; towards general 2D ewald sums
Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
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2018-12-10 18:47:27 +02:00 |
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Marek Nečada
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105cf3e993
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C lattices: Implement 2D reciprocal basis calculation. Untested.
Former-commit-id: dcea1aead71341bb5e46457ce9b22abfc8b43800
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2018-12-10 18:15:37 +02:00 |
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Marek Nečada
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490e6491d0
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Generic ("any coordinate system") union point type
Former-commit-id: 3ee7def1bed539161ceaf42ecf392871a4cfcdea
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2018-12-10 17:10:47 +02:00 |
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Marek Nečada
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2fd17cc697
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test_latticegenxyweb.c fix compilation command, add test case.
Former-commit-id: 08b07d41cd6819ccb272cf3310467e806da9f6fe
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2018-12-10 14:43:11 +02:00 |
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Marek Nečada
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47cd2b8c59
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Latticegen xyWeb, slightly tested as well.
Former-commit-id: 1a51ed4080f5a17b797b27fb2425052beacfb687
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2018-12-07 23:11:08 +00:00 |
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Marek Nečada
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38a26d074b
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xyWeb lattice generator, untested
Former-commit-id: 23ebe13392f30118d6bc090ca285c8de3b2a4a53
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2018-12-07 09:55:45 +00:00 |
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Marek Nečada
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1b24794baa
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Refactoring lattice generator API (dimensionality generalisation)
Former-commit-id: 3eb6623ed298bf1e2a458d15c237e83b3b3cf70d
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2018-12-06 22:30:34 +00:00 |
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Marek Nečada
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0719043653
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Polar and 2D cartesian coordinate conversions
Former-commit-id: 0fee2d7c0f9a0f26267887e563ad237efb5be8ed
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2018-12-06 22:25:59 +00:00 |
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Marek Nečada
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530270b5af
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lattices2d.c implement finding the "base vector hexagon" inscribed sphere radius
Former-commit-id: 075a19b07a8066d31378990470a90c4a7e8689ce
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2018-12-06 20:42:11 +00:00 |
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Marek Nečada
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a06ac73663
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Práce na generátorech mřížek... Dudom.
Former-commit-id: 55eeba3d3325e668ba5da3d1b556eeae406fb687
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2018-11-30 16:59:12 +02:00 |
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Marek Nečada
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45eadd13db
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fix z-axis latticegen
Former-commit-id: ab81c5470a3e8831f3ca38dbed54cf7c5d04ce90
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2018-11-29 16:19:09 +02:00 |
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Marek Nečada
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6b88106cce
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Lattice generator tests.
... there are bugs to be fixed
Former-commit-id: 2437fc3c1dd76ba5bbe83d082b036758c5ba8ba7
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2018-11-29 15:59:45 +02:00 |
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Marek Nečada
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a300ac9e0f
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Lattice gen z-axis done, untested
Former-commit-id: 2b37429596400291b7ce8452fc12c1b9e33ee4c3
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2018-11-29 15:26:26 +02:00 |
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Marek Nečada
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394fc3813a
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Hexlaser paper fix fig S11 axis label crop
Former-commit-id: d8cb511a77fd47a9a4dcfc7bbe36381adc79c7e3
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2018-11-28 18:11:09 +02:00 |
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Marek Nečada
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ad431b63d8
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Copy ewaldshift2.c test to start testing teh new funs
Former-commit-id: d31a820f22444f9e1421c3f06ef6c91fa9b0be27
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2018-11-24 23:12:21 +00:00 |
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Marek Nečada
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be7da65b5a
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Wrap function ewald3_sigma_long
Former-commit-id: b36f1095d792b9bfd54d28fa9d0da5de0da0ba3f
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2018-11-24 23:10:32 +00:00 |
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Marek Nečada
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0c55595d08
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Implement LR part of 1D in 3D Ewald sum along z-axis; compiles, untested
Former-commit-id: 2a9b972dc012401c08758ee768667dfd3a3882c4
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2018-11-24 12:51:57 +00:00 |
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Marek Nečada
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ccc409ba34
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Fix k power in 2D LR part Ewald; alternative expressions for 1D LR part Ewald.
Former-commit-id: 79d9a7a77797d810b6a028604f02f4f27139acf9
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2018-11-24 11:10:03 +00:00 |
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Marek Nečada
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b90bf2875b
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Práce na 1D ewaldovi; du dom.
Former-commit-id: dbecec91884dd005a2001c71d4bbe50de74fc8d0
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2018-11-22 16:49:37 +02:00 |
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Marek Nečada
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577a4a5a28
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Duspát
Former-commit-id: 03503b9541198b86495636cef73271f5cce1d759
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2018-11-22 00:02:31 +00:00 |
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Marek Nečada
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de316bdfb1
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Forgotten header file commit.
Former-commit-id: 68c61076080110267e3ee7cd5cfaab68313ccf3f
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2018-11-21 19:42:17 +00:00 |
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Marek Nečada
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c7c9dc52b0
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General 3D Ewald short-range part now compiles.
Unchecked, untested.
Former-commit-id: 40c10a0eef6575cd29e95be5a0908e28c24ded1d
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2018-11-21 19:41:20 +00:00 |
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Marek Nečada
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11f380170a
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Half-implemented the general short-range part of ewald sum in 3D,
unchecked, untested, dudom.
Former-commit-id: b3551114b8c7136e378feb6dc78cb575a5bfc162
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2018-11-21 19:49:07 +02:00 |
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Marek Nečada
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4d38f64b61
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Formulation of the "simple" 1D problem
Former-commit-id: b93a0a851fe2b11e8c226a96cdfc984e14be2ff6
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2018-11-20 09:59:01 +00:00 |
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Marek Nečada
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c00855a1e6
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dudom
Former-commit-id: 9584e40968c45c3acc25e90b51d28a1bb28b8f0c
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2018-11-14 18:36:15 +02:00 |
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Marek Nečada
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c3a89b24ad
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Abstract lattice point generators
Former-commit-id: 7c2d5d2a94f2888150ea2bad79d4e287a3323061
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2018-11-14 15:15:17 +02:00 |
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Marek Nečada
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f4d4f6f405
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ewald.tex (LyX export) should not be in the repo
Former-commit-id: d3083a66827f1d42d9ec94c34cd42d5ccf9b3f90
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2018-11-14 10:43:37 +02:00 |
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Marek Nečada
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cffe339c5d
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Working on 1D ewald sums
Former-commit-id: 957a1638d81f80032ee86bfd374004743f230767
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2018-11-14 06:37:59 +00:00 |
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Marek Nečada
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42ae511de6
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ewald notes references
Former-commit-id: 1298e2f4f57d6393a3cdd973d9efa8921dc39182
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2018-11-13 09:03:48 +00:00 |
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Marek Nečada
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3bbdee9726
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Some 1D lattice sums
Former-commit-id: 0be7e862f22ebb37523d263ad98856c1dfcc1bff
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2018-11-11 07:06:35 +00:00 |
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Marek Nečada
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2a5dcd3230
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Start implementing the nice functions from lattices.h
Former-commit-id: 4f00c873044ef941e09ccfb5739b35e2a81f01f6
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2018-10-11 10:33:53 +03:00 |
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Marek Nečada
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408685c606
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Enable processing one-line (single K) Wfiles; plots for hexlaser
supplementary
Former-commit-id: 0f4027ecc7bcb7780c04fdd13bd7144eb7a1d3e9
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2018-10-09 10:13:38 +03:00 |
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Marek Nečada
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156c54f4b3
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New fig crosscut image
Former-commit-id: 0154de34b285cd15b7d720edfb7d7ed3a8e7b7c5
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2018-10-05 19:02:06 +03:00 |
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Marek Nečada
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de32e6f920
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Hexlaser theory additions
Former-commit-id: 725f0dd36fef3c76f23d28367f6cb7de12264d6b
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2018-10-04 01:46:02 +03:00 |