Martin Diehl
49ca62f3af
only Chuck Norris can divide by zero
2022-02-01 11:22:27 +01:00
Martin Diehl
1871dcd75a
small polishing
2022-02-01 09:03:39 +01:00
Martin Diehl
08d3e22bcd
size is known
2022-02-01 08:35:00 +01:00
Martin Diehl
39aa243695
Polynomial Class
2022-01-31 14:05:15 +00:00
Martin Diehl
a673abb413
indicate that this mapping should be used only for C
2022-01-30 06:24:50 +01:00
Martin Diehl
f70df11b67
consistent reporting
2022-01-29 15:59:22 +01:00
Martin Diehl
762f93d724
following naming convention
2022-01-29 15:30:59 +01:00
Martin Diehl
487912cfb0
following Python notation
2022-01-29 15:14:40 +01:00
Martin Diehl
477f2d8167
capitalize constants
2022-01-29 14:49:45 +01:00
Martin Diehl
774ec4e8c4
not used
2022-01-29 14:47:14 +01:00
Martin Diehl
dd0f2cfa3c
tau is often easier to use than pi
...
https://tauday.com/tau-manifesto
2022-01-29 14:46:09 +01:00
Martin Diehl
4a84c42112
improving constants
...
IUPAC does not specify an official ambient temperature, T=273.15K from
standard temperature and pressure (STP) is not particularly suited for our
purposes
2022-01-29 13:49:41 +01:00
Martin Diehl
978aa8a690
Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP
2022-01-27 15:22:51 +01:00
Martin Diehl
ea33b321aa
correct calculation of shear
...
need to convert volume to shear (and back for output)
2022-01-27 08:08:42 +01:00
Martin Diehl
1e748dc54e
commenting
2022-01-27 07:28:33 +01:00
Martin Diehl
e7ed32ba4e
not needed
2022-01-27 00:01:53 +01:00
Martin Diehl
3bb2ae45d3
bugfixes
...
- L_tw/tr are not in lengths of Burgers vectors anymore
- need to define characteristic shear for tr
2022-01-26 23:57:59 +01:00
Martin Diehl
7d0d13bfed
following paper
...
eq (10), eq (14), eq (49), eq (50), and Fig. 1
2022-01-26 23:28:39 +01:00
Martin Diehl
9e17efd1f8
transformation is for fcc-> hcp
2022-01-26 23:13:56 +01:00
Martin Diehl
95fff5d6f7
limit to TWINNING to fcc
2022-01-26 23:01:47 +01:00
Martin Diehl
8ceab5326f
more systematic handling of bcc/hcp case
2022-01-26 22:49:11 +01:00
Martin Diehl
d9f96bc0ec
following paper, eq. (36) and eq. (37)
2022-01-26 22:33:44 +01:00
Martin Diehl
60e6e90874
avoid global states
2022-01-26 22:21:34 +01:00
Martin Diehl
5267794ff2
second order expansion of temperature-dependent variables
2022-01-26 22:04:44 +01:00
Martin Diehl
c5fd467b44
power to one not needed
2022-01-26 21:47:33 +01:00
Franz Roters
e7a999ffb1
Merge branch '146_grid-indexing+allocation' into 'development'
...
avoid duplicated variables + name adjustments
See merge request damask/DAMASK!505
2022-01-26 14:52:43 +00:00
Martin Diehl
68ea33c591
start at 1 for the same loop pattern
2022-01-26 12:21:08 +01:00
Martin Diehl
a86dc322fb
consistently put the check on the next line
2022-01-26 12:18:26 +01:00
Martin Diehl
f1051ec28f
polishing
2022-01-21 23:34:42 +00:00
Martin Diehl
96fed368ad
name adjustments
2022-01-21 14:51:46 +01:00
Martin Diehl
bc1b391449
Merge remote-tracking branch 'origin/development' into 146_grid-indexing+allocation
2022-01-21 07:23:24 +01:00
Sharan Roongta
c2a822d8fd
keys() function for dictionary as in Python.
...
Does not work for gfortran which fails with an ICE.
2022-01-20 23:45:47 +00:00
Martin Diehl
292cbdee30
consistent name
2022-01-20 14:56:21 +01:00
Martin Diehl
7bd8452bf8
set return value
2022-01-20 07:56:45 +01:00
Martin Diehl
7b1080fdb7
better and consistent variable name
2022-01-20 07:42:16 +01:00
Martin Diehl
1f86111f57
call SNESSetDM after DMDASNESSetFunctionLocal
...
following example ex5f.F90, seems to resolve segmentation fault
2022-01-19 22:57:22 +01:00
Martin Diehl
fe094939e6
better to understand
2022-01-19 19:43:54 +01:00
Martin Diehl
0f4f2b6717
use only grid, not (x/y/z) start and end
2022-01-19 19:38:07 +01:00
Martin Diehl
89cb018189
polishing
2022-01-19 18:58:46 +01:00
Martin Diehl
3d6dcad385
Merge remote-tracking branch 'origin/thermal-solver-improvements' into 146_grid-indexing+allocation
2022-01-19 18:50:55 +01:00
Martin Diehl
25ddec76e7
avoid (x/y/z)end and (x/y/z)start, same information is in grid
2022-01-19 17:41:16 +01:00
Martin Diehl
96ff3314a3
simplified
2022-01-19 17:10:47 +01:00
Martin Diehl
642df40634
one-based counting
2022-01-19 16:56:54 +01:00
Sharan Roongta
1ad537b60c
better to use global grid dimensions
...
also checking early allocation of Temperature field
2022-01-19 16:54:10 +01:00
Martin Diehl
b18483cc6e
simplify MPI debugging
...
needs manual modification in the source code
2022-01-19 16:45:14 +01:00
Martin Diehl
869fdc847a
Merge branch 'development' into misc-improvements
2022-01-18 11:02:18 +01:00
Martin Diehl
c5fd6a3677
random seed should contain some entropy
...
setting all elements to the same value does not make sense. Moreover,
negative values are allowed
2022-01-18 10:47:26 +01:00
Philip Eisenlohr
8b5122f52a
Merge branch 'physics-based-hex-interactions' into 'development'
...
Physics based hex interactions
See merge request damask/DAMASK!495
2022-01-17 15:24:05 +00:00
Sharan Roongta
40ee4d3dd1
Merge branch 'petsc-64bit-integer' into 'development'
...
support for PETSc with 64bit integers
See merge request damask/DAMASK!496
2022-01-17 09:16:39 +00:00
Franz Roters
1d2bbc8cd9
Merge branch 'dislotwin-fix-tangent' into 'development'
...
corrected tangent calculation for twinning and transformation
See merge request damask/DAMASK!492
2022-01-17 07:57:51 +00:00
Martin Diehl
a37178ddee
handle case of -0.0
...
-0.0 < 0.0 ! false
so need sign to change direction for also for the corner case of -0.0
2022-01-15 12:28:39 +01:00
Martin Diehl
d1cd125a5b
direct array reversal, don't duplicate FFTW manual
2022-01-15 12:27:07 +01:00
Philip Eisenlohr
2c054f2b38
use same hex-hex interaction documentation as webpage
2022-01-13 11:23:09 -05:00
Philip Eisenlohr
45e33782e4
documentating more hex interactions
2022-01-13 10:42:05 -05:00
Martin Diehl
82dabe29c1
mesh: separate kind for DAMASK and PETSc integers
2022-01-13 16:30:42 +01:00
Philip Eisenlohr
4562f4262c
add documentation to source code
2022-01-13 10:14:36 -05:00
Martin Diehl
29530da579
use correct kind of constants for calls to MPI/PETSc
2022-01-13 13:50:30 +01:00
Martin Diehl
91a3ea96ec
final MPI-DAMASK integer kind decoupling
...
bugfix: set error for openMP-calucations
2022-01-13 13:21:44 +01:00
Martin Diehl
d7dbb6ffc2
needs to be public for Marc
2022-01-13 12:03:22 +01:00
Martin Diehl
a7417a7ad7
default integer, PETSc integer, and MPI integer might be different
2022-01-13 12:02:33 +01:00
Martin Diehl
a3a3388855
decouple DAMASK default integer from MPI default integer
2022-01-13 10:25:45 +01:00
Martin Diehl
1c46e7ea1a
not needed
2022-01-13 08:30:46 +01:00
Martin Diehl
8223dc7fa7
polishing
...
MPI, HDF5, PETSc, and DAMASK might have different integer kinds ..
2022-01-13 08:17:31 +01:00
Martin Diehl
3fb5bd459c
pInt leftovers
2022-01-13 07:44:15 +01:00
Martin Diehl
4727652856
default integer is set via a compiler flag
2022-01-13 07:37:38 +01:00
Sharan Roongta
236f0297ac
test added
2022-01-12 20:42:37 +01:00
Martin Diehl
fd3c18ea4d
calculate global entry in 64 bit
2022-01-12 17:58:44 +01:00
Martin Diehl
ae0eead748
write out mapping as 64 bit integer
2022-01-12 17:44:07 +01:00
Martin Diehl
18913bb94e
autodetect datatype
2022-01-12 17:33:14 +01:00
Martin Diehl
a87db2ba0b
test for long long integer
2022-01-12 16:56:24 +01:00
Martin Diehl
4bfc814a53
Merge remote-tracking branch 'origin/development' into petsc-64bit-integer
2022-01-12 16:37:22 +01:00
Franz Roters
76fe2d2b36
Merge branch 'misc-improvements' into 'development'
...
polishing
See merge request damask/DAMASK!497
2022-01-11 15:45:09 +00:00
Sharan Roongta
e80d91e30a
thermal restart (WIP)
2022-01-11 16:11:18 +01:00
Martin Diehl
16fbd1757c
integer exponents are potentially faster
2022-01-10 20:50:46 +01:00
Martin Diehl
eea8aa94af
not used
2022-01-10 18:50:28 +01:00
Martin Diehl
1026d56842
credit where credit is due
...
referencing DOI gives faster access to actual data
2022-01-09 08:05:42 +01:00
Martin Diehl
a884b99aa9
Merge remote-tracking branch 'origin/development' into physics-based-hex-interactions
2022-01-08 20:45:46 +01:00
Martin Diehl
dd6e9a016e
just off by 46 orders of magnitude ;)
2022-01-08 12:07:29 +00:00
Philip Eisenlohr
b12a180974
added literature reference for constitutive law
2022-01-06 09:54:33 -05:00
Martin Diehl
1140625b12
copy and paste error
2022-01-04 17:29:45 +01:00
Martin Diehl
03e3fbd98f
compute only when needed
2022-01-04 07:44:14 +01:00
Martin Diehl
4a7f23069c
avoid misleading variable name
2022-01-04 07:32:56 +01:00
Martin Diehl
79fa888c99
Merge remote-tracking branch 'origin/development' into dislotwin-fix-tangent
2022-01-04 07:05:40 +01:00
Sharan Roongta
b8203e94d8
Merge branch 'pure-LAPACK' into 'development'
...
improved function attributes
See merge request damask/DAMASK!491
2022-01-03 14:07:54 +00:00
Martin Diehl
510a26ded9
is used in dislotwin according to original paper
2022-01-03 10:36:23 +01:00
Martin Diehl
03c6708629
polishing
2022-01-01 19:52:32 +01:00
Martin Diehl
d181b988c1
using vector access
2022-01-01 19:52:20 +01:00
Martin Diehl
770cf33667
correct calculation of tangent.
...
thanks to Seyedamirhossein Motaman (RWTH Aachen) for reporting
2022-01-01 19:51:31 +01:00
Martin Diehl
b34655b7fc
functions without side-effects are 'pure'
...
basically all 'getter' functions should be pure
2022-01-01 11:39:14 +01:00
Martin Diehl
2f74e0d070
avoid failing self test
...
increase number of samples to have less corner cases.
Needs to be allocatable to avoid stack/heap issue on ifort
2022-01-01 11:39:02 +01:00
Martin Diehl
e678b231d9
following naming convention
2021-12-31 13:32:18 +01:00
Martin Diehl
017c182640
branch only once
2021-12-31 13:30:53 +01:00
Martin Diehl
0116e2dae6
bugfix: write only to active twin/trans system
2021-12-31 10:44:12 +01:00
Martin Diehl
f2b6ddece1
reduce memory footprint
2021-12-31 08:12:30 +01:00
Martin Diehl
d130225c9f
polishing
2021-12-31 08:12:17 +01:00
Martin Diehl
da00f33487
transformation is only for fcc
2021-12-31 08:11:12 +01:00
Martin Diehl
1661b815b2
correct calculation of temperature dependent stacking fault energy
2021-12-31 08:11:01 +01:00
Martin Diehl
de9183af4e
functions without side-effects are 'pure'
...
basically all 'getter' functions should be pure
2021-12-31 08:10:49 +01:00
Martin Diehl
95c64f7a0a
avoid failing self test
...
increase number of samples to have less corner cases.
Needs to be allocatable to avoid stack/heap issue on ifort
2021-12-31 08:10:09 +01:00
Martin Diehl
fb51e3c4cd
functions have no side-effects, hence 'pure'
2021-12-29 07:19:26 +01:00
Martin Diehl
59bb264b5f
LAPACK routines can be considered pure
...
all arguments have 'intent' specification and don't access any global
variables.
output to screen only occurs in the case that someting goes wrong
2021-12-29 07:09:52 +01:00
Martin Diehl
4583c17080
corrent 'intent' specification
...
- http://www.netlib.org/lapack/explore-html/d7/d3b/group__double_g_esolve_ga5ee879032a8365897c3ba91e3dc8d512.html
- http://www.netlib.org/lapack/explore-html/dd/d9a/group__double_g_ecomputational_ga56d9c860ce4ce42ded7f914fdb0683ff.html
2021-12-29 07:00:28 +01:00
Martin Diehl
1e965c42b7
don't rely on ML
...
avoid dependencies to external packages as much as possible
2021-12-27 17:44:22 +01:00
Martin Diehl
1ddf1e5694
support for PETSc with 64bit integers
...
compiles, but untested
2021-12-21 23:53:46 +01:00
Martin Diehl
e10dea5b6c
easier to understand
2021-12-19 22:53:48 +01:00
Martin Diehl
00230d482f
use data from other physics directly
...
more clear code, simplified interfaces
2021-12-19 22:07:23 +01:00
Martin Diehl
5af6cc288b
whitespace adjustments
2021-12-19 21:46:10 +01:00
Martin Diehl
f833d348e0
testing random sampling
2021-12-17 08:01:15 +01:00
Martin Diehl
f40d731fe1
use the Box-Muller transform instead of random sampling
...
still needs testing.
2021-12-16 21:22:44 +01:00
Martin Diehl
6ba2a08e5a
easier to read
2021-12-11 11:50:40 +01:00
Martin Diehl
d6ba73d9e2
consistent names
2021-12-11 09:54:46 +01:00
Martin Diehl
f51633d43a
forall is deprecated
...
do concurrent is the successor but ifort had problems and generated
faulty code
2021-12-11 09:01:42 +01:00
Martin Diehl
7d7d0c2659
only local variable are good variables
2021-12-11 08:49:30 +01:00
Martin Diehl
a23a714bd0
polishing
2021-12-07 19:10:24 +01:00
Sheng Zhang
d66b9e1896
subdivision of interaction matrix for hcp
2021-12-06 16:51:18 +01:00
Sheng Zhang
a4cd663fc0
Merge branch 'no-2prism-hex' into development
2021-12-06 16:45:01 +01:00
Martin Diehl
fe2123bae4
2. order prismatic systems are not needed
...
not clear for which material they have been introduced, according to
T.R. Bieler and P. Eisenlohr they are typicall not active in any
material of interest
2021-12-06 12:23:24 +01:00
Martin Diehl
8ade749f05
avoid conversions
2021-12-06 08:55:00 +01:00
Martin Diehl
2fb368cf8c
consistent space (as in 'end module' etc)
2021-12-06 07:59:40 +01:00
Martin Diehl
08a709c6d9
capitalize HDF5 prefix
2021-12-06 07:55:22 +01:00
Martin Diehl
2f067b544e
use variables, not descriptors
2021-12-06 07:55:13 +01:00
Martin Diehl
c818756f68
wrong check
...
iand is used for checking, see https://support.hdfgroup.org/HDF5/doc/RM/H5Z/H5Zget_filter_info.htm
2021-12-02 20:51:33 +01:00
Martin Diehl
731e20261c
bugfix for HDF5 without deflate filter
...
before inquiring whether a filter supports compression/decompression, we
first need to check whether it is available at all to avoid raising an
error.
Extended the check to the shuffle filter
2021-12-02 13:00:59 +01:00
Martin Diehl
5abfe3c214
Merge remote-tracking branch 'origin/development' into MSC-Version
2021-12-01 15:35:49 +01:00
Sharan Roongta
7e7098baf7
Merge branch 'rotate-Voigt' into 'development'
...
Rotate voigt
See merge request damask/DAMASK!463
2021-11-29 16:47:39 +00:00
Nikhil Prabhu
96e4cb591c
Merge branch 'integer-exponents' into 'development'
...
Using integer exponent
See merge request damask/DAMASK!467
2021-11-29 07:32:04 +00:00
Philip Eisenlohr
a531b7ccae
transitioned remaining real exponents to int
2021-11-28 12:46:26 -05:00
Martin Diehl
81daebd0e6
Merge remote-tracking branch 'origin/development' into integer-exponents
2021-11-27 20:44:26 +01:00
Martin Diehl
1fbeabc949
Merge remote-tracking branch 'origin/development' into rotate-Voigt
2021-11-27 19:55:02 +01:00
Martin Diehl
ccd6e44b6b
Merge remote-tracking branch 'origin/development' into 134-output_none
2021-11-27 19:17:27 +01:00
Philip Eisenlohr
2fbe34497e
integer exponents
2021-11-26 14:13:04 -05:00
Martin Diehl
825eb3824b
polishing
2021-11-26 20:10:21 +01:00
Philip Eisenlohr
6cad6bc5cf
clarify slip plane for (first) pyr<a>
2021-11-26 13:01:40 +01:00
Martin Diehl
b88ab1af48
simplify search for interaction parameters
2021-11-26 13:01:40 +01:00
Martin Diehl
bfc6b69ee2
integer exponents: faster and shorter
2021-11-25 20:52:22 +01:00
Franz Roters
f435062a1d
support for Marc2021.3.1
2021-11-25 17:30:22 +01:00
Martin Diehl
72c717d51d
simplified/correct type
2021-11-25 15:37:13 +01:00
Sharan Roongta
271bb8df88
being consistent
2021-11-25 15:03:00 +01:00
Sharan Roongta
90f967cc86
Merge remote-tracking branch 'origin/T_ref300' into dynamic-C
2021-11-25 12:11:38 +01:00
Martin Diehl
fb8c515a98
capitalize constants
...
not sure whether we should make exceptions for k_B and T_room
2021-11-25 11:52:52 +01:00
Sharan Roongta
8b06d97e84
Merge remote-tracking branch 'origin/T_ref300' into dynamic-C
2021-11-25 11:18:25 +01:00
Martin Diehl
e941867290
single source of truth
2021-11-25 06:23:26 +01:00
Martin Diehl
bc30248b95
0K is not a good reference
2021-11-25 06:12:55 +01:00
Sharan Roongta
35f20811cb
thermal dependent C
2021-11-24 23:21:31 +01:00
Philip Eisenlohr
da23c916ca
polish
2021-11-21 15:49:04 -05:00
Martin Diehl
28ff027b38
exploit symmetry for stress calculation
2021-11-20 22:36:01 +01:00
Martin Diehl
a857285e34
backward transformation for Voigt
2021-11-20 22:09:01 +01:00
Martin Diehl
f6440f7f17
need to check 'any', adjusted tolerance
2021-11-20 15:18:48 +01:00
Martin Diehl
87100d1dce
avoid conversion Voigt-6x6 to 3x3x3x3
2021-11-20 15:15:59 +01:00
Martin Diehl
a6c311f410
commented
2021-11-20 12:16:32 +01:00