Commit Graph

1107 Commits

Author SHA1 Message Date
Marek Nečada f01e9ba34b scatsystem: Comparing T-matrices
Former-commit-id: 3f1f012a8c518926ac8515884de898764807d516
2019-02-21 09:40:30 +00:00
Marek Nečada 29f78b7683 Prototypes for tmatrix interpolator functions.
Former-commit-id: be2d0c8b9182eb2c805d8e141670f8f16afd4cb6
2019-02-21 05:35:57 +00:00
Marek Nečada 08ef7ea393 scatsystem in-place T-matrix symmetrisations
Former-commit-id: b6d744319168f0df3117d066ca3143dd3c58efc2
2019-02-21 05:18:50 +00:00
Marek Nečada d31b6c4ced scatsystem: T-matrix manipulation.
Former-commit-id: 978a4d3b7de4f3ba3b606e8b6e8c6c7c871ba50a
2019-02-21 03:48:35 +00:00
Marek Nečada 6da03c6591 Start a new C implementation of finite symmetric scattering systems.
Former-commit-id: 14e2cd0568e9b65aaceff2b8cf31be544664eab3
2019-02-20 07:57:36 +00:00
Marek Nečada a5b6f5ce34 C implementation of the basic point group symmetries in uvswf basis.
Former-commit-id: c5559425bf62f741dce8f59a8dc603872ee701f8
2019-02-20 00:58:49 +00:00
Marek Nečada c0df788628 Doxygen fixes.
Former-commit-id: 13bb4c452a3bf44c97b6dee53a61921f3029f3f1
2019-02-19 21:41:10 +00:00
Marek Nečada 2238409046 Prototypes for functions using the new qpms_vswf_set_spec_t (NI).
Former-commit-id: 26a1d102b4be0b0fa96a04d17a85b6b84c15b705
2019-02-19 21:35:46 +00:00
Marek Nečada f5a776ac61 New struct qpms_vswf_set_spec_t for specifying VSWF sets.
Former-commit-id: 56b44a931e68b57a2c786e69e859b3e0514b8a08
2019-02-19 20:56:53 +00:00
Marek Nečada 9652a06490 Conversion functions for the new qpms_uvswfi_t type; doxygen.
Former-commit-id: 2f7f2f537ccd4eaeba2eb7765c42d0ca3549586e
2019-02-19 19:24:49 +00:00
Marek Nečada f6a416efcb Doxygen for qpms_types.h; Doxyfile.
Former-commit-id: 8af3a719041eb3e1c846e40a66f65bb8dc3691ef
2019-02-19 17:49:18 +00:00
Marek Nečada 4b855ee5fb File cleanup.
Former-commit-id: c135a043dfb0efb28527cfc64b413b4c2f69e6da
2019-02-18 15:01:15 +02:00
Marek Nečada a82b93d140 cdef extern includes to a separate file
Former-commit-id: 8952eea4fc79afbf76ade34a7ac0123b163d8619
2019-02-18 14:42:44 +02:00
Marek Nečada 67ed0e49b0 .pdf togitignore
Former-commit-id: a31e34460c59304d4827b207165bdd14f69749a7
2019-02-16 21:59:39 +00:00
Marek Nečada f46aba13a8 More patterns to gitignore
Former-commit-id: 70513a4a07458ce38cd18acebbb268d444a5b68f
2019-02-16 21:58:52 +00:00
Marek Nečada f1a70ca432 Add gitignore
Former-commit-id: e91d7962851db8a7131ad90024e411b6bd53e1cd
2019-02-16 21:57:42 +00:00
Marek Nečada 2cd30acd50 TMatrices (M,N) order option
Former-commit-id: 4daecc846b571ee64bc2f48923a1659d23b05286
2019-02-14 00:07:53 +02:00
Marek Nečada bca248e6d5 More variable choice of k in loaded W files
Former-commit-id: a2f88f9346c23e22e5c1203416ce11a3a7db71a8
2019-02-07 00:36:59 +02:00
Marek Nečada 0603ed6e87 Proceswfiles version with automatic file name sorting
Former-commit-id: 04d458377cf6ef061bae819126bea9f6ab3cf6a4
2019-02-01 00:05:09 +02:00
Marek Nečada c5a82516eb Merge branch 'master' of necada.org:~/repo/qpms
Former-commit-id: 02d05da51614f95e6aae4c80da62b6eab940ff62
2018-12-25 22:17:49 +00:00
Marek Nečada cab66465ba Some cpython extern declarations / typedefs.
Towards accessing the ewald summation functions from python.


Former-commit-id: e384cbf2194f2d51357266ac345bfeace7e02b9f
2018-12-26 00:15:19 +02:00
Marek Nečada cac8ee4dfd Update forgotten struct name
Former-commit-id: 77c8dcb871ccb11a37be416a0f3bf19b2ee65abb
2018-12-25 23:50:39 +02:00
Marek Nečada 7fb84d1d02 Some more description of intent in symmetries.h
Former-commit-id: c5d64a7a203e5e50d9faadf0a085e5b895cf7d78
2018-12-25 22:43:57 +02:00
Marek Nečada cee14a69e3 Some "declarations of intent" for new C code.
Former-commit-id: 552279d756fc30f9138f8fc3a9fbc5f901466547
2018-12-25 22:34:37 +02:00
Marek Nečada 536301fddc constants.py: unit conversions
Former-commit-id: 61ecddf9bb1d4c4a0355bad5edcae435a160aeb2
2018-12-25 22:15:23 +02:00
Marek Nečada 5fca79fc9e Using hypot for 2d norm
Former-commit-id: eb0c5824286c4a56ab5ac068972d13a42aa78838
2018-12-22 03:25:41 +00:00
Marek Nečada 328d22de89 Rename ewald3_constants, move legacy code
Former-commit-id: e83dcfa532f7b8d7345103752aca924a56ad7138
2018-12-21 19:31:45 +00:00
Marek Nečada fd1aed02ca Complex k support for new ewald sums.
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
Marek Nečada d2b34f9407 Some preparation for complex k
Former-commit-id: 62f3bc88de27f43ba82199a2fe221ba60b199e0d
2018-12-21 16:50:53 +02:00
Marek Nečada b968b55cfe Sara rect irrep decomposition
Former-commit-id: e35e732577bf3dd920ee8a4c8f03523ea313b395
2018-12-17 17:27:31 +02:00
Marek Nečada 7bf6d1dc7b Symmetry projection operator generation
Former-commit-id: 58b0d7b3f2a292c26964571edf159b26f0eef0ed
2018-12-17 16:46:51 +02:00
Marek Nečada a5739c6e74 Generalize point group representation code + some useful groups
Former-commit-id: 086e2142ca248c82999363ecea0555a560113a38
2018-12-17 12:14:18 +02:00
Marek Nečada 324303478c W file processing for variable particle number, some convenience funcs.
Former-commit-id: f75687d81961da077bce21fdfe4f1721173e00b7
2018-12-17 11:03:17 +02:00
Marek Nečada 665ad09dbb General 2D vector translation coefficient app.
Results seem consistent with the prior triangular lattice code


Former-commit-id: 99e2aec5d0662c46c2aaa5e4496033ddbb506042
2018-12-12 12:03:30 +02:00
Marek Nečada 70af55649e New generation ewald sum tests for various geometries – results consistent.
Former-commit-id: 8228a0f15c3ca03076b7205f64892234c5c6bd5b
2018-12-11 22:59:55 +00:00
Marek Nečada 703d09a566 Fix reciprocal basis in lattices2d.c. New ewaldshift test gives results consistent with the legacy code.
Former-commit-id: e8c3ab317136614852749fd65a0c1326158eee5e
2018-12-11 22:22:25 +00:00
Marek Nečada 4695792772 Test of the new api – results disagree with the old one.
Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
2018-12-11 11:36:12 +00:00
Marek Nečada 3972f0a2e3 ewald.c fix new init memory management.
Former-commit-id: 582e34027bad4bd1ee017886d3dc2120a8c0bf3c
2018-12-11 11:09:38 +00:00
Marek Nečada f3e1e70b62 l2d unit cell area calculation
Former-commit-id: e714f4fb33669138cb45179f323893b3e996fd78
2018-12-11 06:51:23 +00:00
Marek Nečada 8ce2956911 Dudom; towards general 2D ewald sums
Former-commit-id: 3e626dd16692d93f4c958ac129b4d9ec91adc07d
2018-12-10 18:47:27 +02:00
Marek Nečada 105cf3e993 C lattices: Implement 2D reciprocal basis calculation. Untested.
Former-commit-id: dcea1aead71341bb5e46457ce9b22abfc8b43800
2018-12-10 18:15:37 +02:00
Marek Nečada 490e6491d0 Generic ("any coordinate system") union point type
Former-commit-id: 3ee7def1bed539161ceaf42ecf392871a4cfcdea
2018-12-10 17:10:47 +02:00
Marek Nečada 2fd17cc697 test_latticegenxyweb.c fix compilation command, add test case.
Former-commit-id: 08b07d41cd6819ccb272cf3310467e806da9f6fe
2018-12-10 14:43:11 +02:00
Marek Nečada 47cd2b8c59 Latticegen xyWeb, slightly tested as well.
Former-commit-id: 1a51ed4080f5a17b797b27fb2425052beacfb687
2018-12-07 23:11:08 +00:00
Marek Nečada 38a26d074b xyWeb lattice generator, untested
Former-commit-id: 23ebe13392f30118d6bc090ca285c8de3b2a4a53
2018-12-07 09:55:45 +00:00
Marek Nečada 1b24794baa Refactoring lattice generator API (dimensionality generalisation)
Former-commit-id: 3eb6623ed298bf1e2a458d15c237e83b3b3cf70d
2018-12-06 22:30:34 +00:00
Marek Nečada 0719043653 Polar and 2D cartesian coordinate conversions
Former-commit-id: 0fee2d7c0f9a0f26267887e563ad237efb5be8ed
2018-12-06 22:25:59 +00:00
Marek Nečada 530270b5af lattices2d.c implement finding the "base vector hexagon" inscribed sphere radius
Former-commit-id: 075a19b07a8066d31378990470a90c4a7e8689ce
2018-12-06 20:42:11 +00:00
Marek Nečada a06ac73663 Práce na generátorech mřížek... Dudom.
Former-commit-id: 55eeba3d3325e668ba5da3d1b556eeae406fb687
2018-11-30 16:59:12 +02:00
Marek Nečada 45eadd13db fix z-axis latticegen
Former-commit-id: ab81c5470a3e8831f3ca38dbed54cf7c5d04ce90
2018-11-29 16:19:09 +02:00