Commit Graph

184 Commits

Author SHA1 Message Date
Martin Diehl cd7ada0da9 use Fortran internals for error handling 2020-11-11 20:09:14 +01:00
Martin Diehl 41fbc58c1b standard conforming name 2020-09-22 13:09:12 +02:00
Martin Diehl 63f9078f04 don' hardcode output unit
replaced remaining write(6,..), flush(6) with write(OUTPUT_UNIT,...),
flush(OUTPUT_UNIT)
2020-09-22 12:15:36 +02:00
Martin Diehl 797073b015 print choses output unit automatically, no need to rely on 6
also shorter...
2020-09-17 19:28:41 +02:00
Martin Diehl 5b83c8ad3c use 'error stop'
- does not require IO
- prints stack trace
2020-09-13 12:09:32 +02:00
Martin Diehl 74b35f5612 short numpy name 2020-09-13 11:18:57 +02:00
Martin Diehl b499578a95 prefix should be name of the module
poor substitute for namespace
2020-09-13 10:39:17 +02:00
Sharan Roongta 7754a1ea56 Restructuring for material.yaml 2020-08-15 16:08:46 +02:00
Martin Diehl 86bef605e3 polishing 2020-07-24 23:40:42 +02:00
Martin Diehl 3ed1850d68 calculate R directly from F
no detour via inverse of U/V needed.
Determinant of R seems to deviate less from 1.0 with this version
2020-07-24 23:08:05 +02:00
Martin Diehl ec56316683 IPneighborhood for MSC.Marc
tested for 8 ip hexahedaron
2020-07-16 15:26:00 +02:00
Sharan Roongta 0b2d62e98d polishing 2020-06-29 17:05:11 +02:00
Martin Diehl 640bc7b190 [skip ci] polishing 2020-06-29 15:09:13 +02:00
Sharan Roongta 692fc98fd5 'num' structure for data to avoid multiple reading of parameters 2020-06-24 16:35:47 +02:00
Sharan Roongta d4d29ff376 cleaning: comments added 2020-06-17 17:19:21 +02:00
Sharan Roongta 45f1e3a986 further removal of public variables 2020-06-17 13:31:21 +02:00
Martin Diehl ae20ab8d42 more reasonable name 2020-05-16 17:05:03 +02:00
Martin Diehl a6d1e02b32 LAPACK calls the unblocked versions for our small matrices
so a work that holds exactly the data seems to be the best choice
2020-04-10 23:54:38 +02:00
Martin Diehl a2e70612ff interface checking for LAPACK 2020-04-10 12:52:27 +02:00
Martin Diehl ba5538516c simplified 2020-03-29 20:04:24 +02:00
Martin Diehl b6596a0310 compiler can do the counting 2020-03-29 19:17:24 +02:00
Martin Diehl becb04c234 simpler ... 2020-03-16 22:50:09 +01:00
Martin Diehl c702a9f1d7 numpy name 2020-03-16 22:50:09 +01:00
Martin Diehl 5b71f1050f better make internal function
- not used
- no check whether matrix is positive-definite, i.e. danger of NaN
2020-03-15 16:11:28 +01:00
Martin Diehl 8c78347a8b equivalent, but systematic better visible 2020-03-15 16:05:56 +01:00
Martin Diehl 7677bc876b more precise documentation
symmetric is not enough, could result in taking the square root of negative eigenvalues
2020-03-15 15:58:25 +01:00
Martin Diehl 253ee0013d equivalent, but more systematic 2020-03-15 15:03:53 +01:00
Martin Diehl 65decfc48a intention more clear 2020-03-15 14:54:25 +01:00
Martin Diehl 66302fa6da rotational part is always of 3x3 tensor 2020-03-15 14:21:11 +01:00
Martin Diehl 4b3f4834b5 unified documentation and variable names 2020-03-15 14:07:38 +01:00
Martin Diehl 2d678fae8f better readable 2020-03-15 13:52:50 +01:00
Martin Diehl 6a0d4678a9 better readable 2020-03-15 13:19:07 +01:00
Martin Diehl 9aa9b7ff69 documenting parameters 2020-03-15 13:09:27 +01:00
Martin Diehl 33aaa94865 use centralized (and tested) funtionality 2020-03-14 17:29:08 +01:00
Martin Diehl 2f16c1cacf more relevant test
restricting to reasonable F allows to use a reasonable tolerance
2020-03-10 07:58:03 +01:00
Martin Diehl 6bc57d4911 mainly code duplication and not used 2020-03-09 14:17:41 +01:00
Martin Diehl 4a93f2206d avoid early return + use numpy names 2020-03-09 14:17:05 +01:00
Martin Diehl c4a0bf62f0 UTF signs for clearer documentation 2020-03-02 15:30:39 +01:00
Martin Diehl 6701af6425 better readable, tested, and following standard notation 2020-03-01 23:00:06 +01:00
Martin Diehl 6dfc48f89e better use names known from numpy 2020-03-01 09:52:46 +01:00
Martin Diehl 4ab3bfe96d polishing/simplifying 2020-03-01 09:41:42 +01:00
Martin Diehl 2d74a83dad cleaning 2020-02-03 23:48:09 +01:00
Martin Diehl 0ce0bb2d85 better understandable 2020-02-03 21:39:00 +01:00
Martin Diehl 588525611b also report correctly negative seeds 2020-02-01 09:04:02 +01:00
Martin Diehl b938f1a98d polishing
* constants in CAPITALS
* more tests
* 'forall' is deprecated in Fortran 2018
2020-01-29 14:01:14 +01:00
Martin Diehl 3f96c12e06 avoid code duplication 2020-01-29 11:09:57 +01:00
Martin Diehl cda1f4acab more tests
failed unitTests report consistently with "internal error"
2020-01-26 20:53:13 +01:00
Martin Diehl 87c7a5d5a3 polishing 2020-01-10 02:11:19 +01:00
Martin Diehl f633c67fe4 polishing 2020-01-02 20:49:02 +01:00
Martin Diehl f5292019e5 use rotation class 2019-12-02 20:23:50 +01:00