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DAMASK_EICMD
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Merge remote-tracking branch 'origin/development' into 134-output_none

This commit is contained in:
Martin Diehl 2021-11-27 19:17:07 +01:00
parent 64d70d9be3 98b699359f
commit ccd6e44b6b
76 changed files with 1461 additions and 1257 deletions
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127
.gitlab-ci.yml
View File

@ -3,20 +3,18 @@ stages:
- prepare
- python
- compile
- setup
- fortran
- performance
- deploy
- update_master
- finalize
###################################################################################################
default:
before_script:
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
- source $DAMASKROOT/env/DAMASK.sh
- export PATH=${TESTROOT}/bin:$PATH
- cd $DAMASKROOT/PRIVATE/testing
- source env/DAMASK.sh
- export PATH=${TESTROOT}/bin:${PATH}
- echo Job start:" $(date)"
after_script:
- echo Job end:" $(date)"
@ -33,20 +31,19 @@ variables:
# Shortcut names
# ===============================================================================================
TESTROOT: "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID"
DAMASKROOT: "$LOCAL_HOME/GitLabCI_Pipeline_$CI_PIPELINE_ID/DAMASK"
# ===============================================================================================
# Names of module files to load
# ===============================================================================================
# ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
IntelCompiler: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
GNUCompiler: "Compiler/GNU/10"
COMPILER_INTEL: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
COMPILER_GNU: "Compiler/GNU/10"
# ++++++++++++ MPI ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MPI_Intel: "MPI/Intel/19.1.2/IntelMPI/2019"
MPI_INTEL: "MPI/Intel/19.1.2/IntelMPI/2019"
MPI_GNU: "MPI/GNU/10/OpenMPI/4.1.1"
# ++++++++++++ PETSc ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
PETSc_Intel: "Libraries/PETSc/3.16.1/Intel-19.1.2-IntelMPI-2019"
PETSc_GNU: "Libraries/PETSc/3.16.1/GNU-10-OpenMPI-4.1.1"
PETSC_INTEL: "Libraries/PETSc/3.16.1/Intel-19.1.2-IntelMPI-2019"
PETSC_GNU: "Libraries/PETSc/3.16.1/GNU-10-OpenMPI-4.1.1"
# ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MSC: "FEM/MSC/2021.2"
IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
@ -54,97 +51,107 @@ variables:
###################################################################################################
checkout:
create_testroot:
stage: prepare
before_script:
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
- echo Job start:" $(date)"
script:
- mkdir -p ${DAMASKROOT}
- cd ${DAMASKROOT}
- git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
- git checkout ${CI_COMMIT_SHA}
- git submodule update --init
- mkdir -p ${TESTROOT}
###################################################################################################
pytest:
stage: python
script:
- PYTHONPATH=${CI_PROJECT_DIR}/python
- cd ${CI_PROJECT_DIR}/python
- cd python
- pytest --basetemp ${TESTROOT}/python -v --cov --cov-report=term
- coverage report --fail-under=90
mypy:
stage: python
script:
- cd ${CI_PROJECT_DIR}/python
- cd python
- mypy damask
###################################################################################################
compile_grid_Intel:
test_grid_Intel:
stage: compile
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_Intel
compile_mesh_Intel:
test_mesh_Intel:
stage: compile
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_Intel
compile_grid_GNU:
test_grid_GNU:
stage: compile
script:
- module load $GNUCompiler $MPI_GNU $PETSc_GNU
- cd pytest
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and grid' --basetemp ${TESTROOT}/compile_grid_GNU
compile_mesh_GNU:
test_mesh_GNU:
stage: compile
script:
- module load $GNUCompiler $MPI_GNU $PETSc_GNU
- cd pytest
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
- cd PRIVATE/testing/pytest
- pytest -k 'compile and mesh' --basetemp ${TESTROOT}/compile_mesh_GNU
compile_Marc:
test_Marc:
stage: compile
script:
- module load $IntelMarc $HDF5Marc $MSC
- cd pytest
- cd PRIVATE/testing/pytest
- pytest -k 'compile and Marc' --basetemp ${TESTROOT}/compile_Marc
###################################################################################################
setup_grid:
stage: setup
stage: compile
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd $(mktemp -d)
- cmake -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
- make -j2 all install
setup_mesh:
stage: setup
stage: compile
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd $(mktemp -d)
- cmake -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
- make -j2 all install
compile_Marc:
stage: compile
script:
- module load $IntelMarc $HDF5Marc $MSC
- cd $(mktemp -d)
- cp ${CI_PROJECT_DIR}/examples/Marc/* .
- python3 -c "import damask;damask.solver.Marc().submit_job('r-value','texture',True,'h')"
- mkdir ${TESTROOT}/src
- mv ${CI_PROJECT_DIR}/src/DAMASK_Marc.marc ${TESTROOT}/src
###################################################################################################
core:
open-source:
stage: fortran
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- pytest -k 'not compile' --basetemp ${TESTROOT}/fortran -v
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd PRIVATE/testing/pytest
- pytest -k 'not compile and not Marc' --basetemp ${TESTROOT}/open-source -v
Marc:
stage: fortran
script:
- cd PRIVATE/testing/pytest
- pytest -k 'not compile and Marc' --damask-root=${TESTROOT} --basetemp ${TESTROOT}/Marc -v
# Needs closer look
# Phenopowerlaw_singleSlip:
@ -156,20 +163,25 @@ core:
grid_runtime:
stage: performance
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- module load ${COMPILER_INTEL} ${MPI_INTEL} ${PETSC_INTEL}
- cd $(mktemp -d)
- cmake -DOPTIMIZATION=AGGRESSIVE -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${TESTROOT} ${CI_PROJECT_DIR}
- cmake -DOPTIMIZATION=AGGRESSIVE -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=./ ${CI_PROJECT_DIR}
- make -j2 all install
- export PATH=${PWD}/bin:${PATH}
- cd $(mktemp -d)
- git clone -q git@git.damask.mpie.de:damask/performance.git .
- ${DAMASKROOT}/PRIVATE/testing/runtime.py --input_dir $DAMASKROOT/examples/grid --output_dir . --tag ${CI_COMMIT_SHA}
- >
${CI_PROJECT_DIR}/PRIVATE/testing/runtime.py
--input_dir ${CI_PROJECT_DIR}/examples/grid
--output_dir ./
--tag ${CI_COMMIT_SHA}
- if [ ${CI_COMMIT_BRANCH} == development ]; then git commit -am ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}; git push; fi
before_script:
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
- source $DAMASKROOT/env/DAMASK.sh
- export PATH=${TESTROOT}/bin:$PATH
- source env/DAMASK.sh
- echo Job start:" $(date)"
###################################################################################################
source_distribution:
stage: deploy
@ -179,16 +191,19 @@ source_distribution:
###################################################################################################
merge_into_master:
stage: update_master
update_revision:
stage: finalize
before_script:
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID}
- echo Job start:" $(date)"
script:
- cd ${DAMASKROOT}
- export TESTEDREV=$(git describe) # might be detached from development branch
- echo ${TESTEDREV} > python/damask/VERSION
- cd $(mktemp -d)
- git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
- git checkout ${CI_COMMIT_SHA}
- export VERSION=$(git describe)
- echo ${VERSION} > python/damask/VERSION
- git add python/damask/VERSION
- >
git diff-index --quiet HEAD ||
git commit -m "[skip ci] updated version information after successful test of $TESTEDREV"
- git commit -m "[skip ci] updated version information after successful test of $VERSION"
- export UPDATEDREV=$(git describe) # tested state + 1 commit
- git checkout master
- git pull

2
PRIVATE

@ -1 +1 @@
Subproject commit f730bcb8ddd7224011e70c57d0a5c03068532d2d
Subproject commit f177ee4d1e8619c41756d8e06df4d7054d2526da

27
examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml
View File

@ -6,12 +6,12 @@ references:
output: [xi_sl, xi_tw]
N_sl: [3, 3, 0, 6, 0, 6] # basal, 1. prism, -, 1. pyr<a>, -, 2. pyr<c+a>
N_tw: [6, 0, 6] # tension, -, compression
N_sl: [3, 3, 0, 6, 0, 6] # basal, prism, -, 1. pyr<a>, -, 2. pyr<c+a>
N_tw: [6, 0, 6] # tension, -, compression
xi_0_sl: [10.e+6, 55.e+6, 0., 60.e+6, 0., 60.e+6]
xi_0_sl: [10.e+6, 55.e+6, 0., 60.e+6, 0., 60.e+6]
xi_inf_sl: [40.e+6, 135.e+6, 0., 150.e+6, 0., 150.e+6]
xi_0_tw: [40.e+6, 0., 60.e+6]
xi_0_tw: [40.e+6, 0., 60.e+6]
a_sl: 2.25
dot_gamma_0_sl: 0.001
@ -21,9 +21,18 @@ n_tw: 20
f_sat_sl-tw: 10.0
h_0_sl-sl: 500.0e+6
h_0_tw-tw: 50.0e+6
h_0_tw-tw: 50.0e+6
h_0_tw-sl: 150.0e+6
h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
h_tw-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
h_tw-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
h_sl-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, 1.0, 1.0, -1.0, 1.0, 1.0, -1.0, 1.0, 1.0,
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+1.0, 1.0, -1.0, 1.0, -1.0, 1.0, 1.0, -1.0, 1.0, -1.0,
+1.0, 1.0] # unused entries are indicated by -1.0
h_tw-tw: [+1.0, 1.0, -1.0, -1.0, -1.0, -1.0, 1.0, -1.0, 1.0, 1.0,
-1.0, 1.0] # unused entries are indicated by -1.0
h_tw-sl: [+1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, 1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+1.0, -1.0, 1.0, -1.0] # unused entries are indicated by -1.0
h_sl-tw: [+1.0, -1.0, 1.0, -1.0, 1.0, -1.0, 1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, 1.0, -1.0, 1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+1.0, -1.0, 1.0] # unused entries are indicated by -1.0

6
examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml
View File

@ -8,7 +8,7 @@ references:
https://doi.org/10.1016/j.actamat.2017.05.015
output: [gamma_sl]
N_sl: [3, 3, 0, 0, 12] # basal, 1. prism, -, -, 2. pyr<c+a>
N_sl: [3, 3, 0, 0, 12] # basal, 1. prism, -, -, 1. pyr<c+a>
n_sl: 20
a_sl: 2.0
dot_gamma_0_sl: 0.001
@ -20,4 +20,6 @@ xi_inf_sl: [568.e+6, 150.e+7, 0.0, 0.0, 3420.e+6]
# L. Wang et al. :
# xi_0_sl: [127.e+6, 96.e+6, 0.0, 0.0, 240.e+6]
h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
+1.0, 1.0, -1.0, -1.0, 1.0, 1.0, -1.0, -1.0, 1.0, 1.0] # unused entries are indicated by -1.0

38
install/MarcMentat/apply_DAMASK_modifications.py
View File

@ -8,7 +8,7 @@ from pathlib import Path
import damask
def copy_and_patch(patch,orig,msc_root,editor):
def copy_and_patch(patch,orig,marc_root,editor):
try:
shutil.copyfile(orig,orig.parent/patch.stem)
except shutil.SameFileError:
@ -17,31 +17,31 @@ def copy_and_patch(patch,orig,msc_root,editor):
with open(orig.parent/patch.stem) as f_in:
content = f_in.read()
with open(orig.parent/patch.stem,'w') as f_out:
f_out.write(content.replace('%INSTALLDIR%',msc_root).replace('%EDITOR%',editor))
f_out.write(content.replace('%INSTALLDIR%',marc_root).replace('%EDITOR%',editor))
parser = argparse.ArgumentParser(
description='Apply DAMASK modification to MSC.Marc/Mentat',
description='Apply DAMASK modification to MSC Marc/Mentat',
prog = Path(__file__).name,
formatter_class=argparse.ArgumentDefaultsHelpFormatter)
parser.add_argument('--editor', dest='editor', metavar='string', default='vi',
help='Name of the editor for MSC.Mentat (executable)')
parser.add_argument('--msc-root', dest='msc_root', metavar='string',
default=damask.solver._marc._msc_root,
help='MSC.Marc/Mentat root directory')
parser.add_argument('--msc-version', dest='msc_version', type=float, metavar='float',
default=damask.solver._marc._msc_version,
help='MSC.Marc/Mentat version')
help='Name of the editor for Marc Mentat (executable)')
parser.add_argument('--marc-root', dest='marc_root', metavar='string',
default=damask.solver._marc._marc_root,
help='Marc root directory')
parser.add_argument('--marc-version', dest='marc_version', type=float, metavar='float',
default=damask.solver._marc._marc_version,
help='Marc version')
parser.add_argument('--damask-root', dest='damask_root', metavar = 'string',
default=damask.solver._marc._damask_root,
help='DAMASK root directory')
args = parser.parse_args()
msc_root = Path(args.msc_root).expanduser()
marc_root = Path(args.marc_root).expanduser()
damask_root = Path(args.damask_root).expanduser()
msc_version = int(args.msc_version) if str(args.msc_version).split('.')[1] == '0' else \
args.msc_version
marc_version = int(args.marc_version) if str(args.marc_version).split('.')[1] == '0' else \
args.marc_version
matches = {'Marc_tools': [['comp_user','comp_damask_*mp'],
['run_marc','run_damask_*mp'],
@ -54,15 +54,15 @@ matches = {'Marc_tools': [['comp_user','comp_damask_*mp'],
print('patching files...\n')
for directory in glob.glob(str(damask_root/f'install/MarcMentat/{msc_version}/*')):
for directory in glob.glob(str(damask_root/f'install/MarcMentat/{marc_version}/*')):
for orig, mods in matches[Path(directory).name]:
product,subfolder = (msc_root/Path(directory)).name.split('_')
orig = msc_root/f'{product.lower()}{msc_version}/{subfolder}/{orig}'
product,subfolder = (marc_root/Path(directory)).name.split('_')
orig = marc_root/f'{product.lower()}{marc_version}/{subfolder}/{orig}'
for patch in glob.glob(f'{directory}/{mods}.patch'):
copy_and_patch(Path(patch),orig,msc_root,args.editor)
copy_and_patch(Path(patch),orig,marc_root,args.editor)
print('compiling Mentat menu binaries...')
executable = msc_root/f'mentat{msc_version}/bin/mentat'
menu_file = msc_root/f'mentat{msc_version}/menus/linux64/main.msb'
executable = marc_root/f'mentat{marc_version}/bin/mentat'
menu_file = marc_root/f'mentat{marc_version}/menus/linux64/main.msb'
os.system(f'xvfb-run -a {executable} -compile {menu_file}')

2
python/damask/VERSION
View File

@ -1 +1 @@
v3.0.0-alpha5-90-gbb6655045
v3.0.0-alpha5-191-gf32a78861

113
python/damask/_colormap.py
View File

@ -2,6 +2,8 @@ import os
import json
import functools
import colorsys
from pathlib import Path
from typing import Sequence, Union, TextIO
import numpy as np
import matplotlib as mpl
@ -14,9 +16,9 @@ from PIL import Image
from . import util
from . import Table
_eps = 216./24389.
_kappa = 24389./27.
_ref_white = np.array([.95047, 1.00000, 1.08883]) # Observer = 2, Illuminant = D65
_EPS = 216./24389.
_KAPPA = 24389./27.
_REF_WHITE = np.array([.95047, 1.00000, 1.08883]) # Observer = 2, Illuminant = D65
# ToDo (if needed)
# - support alpha channel (paraview/ASCII/input)
@ -39,20 +41,20 @@ class Colormap(mpl.colors.ListedColormap):
"""
def __add__(self,other):
def __add__(self, other: "Colormap") -> "Colormap":
"""Concatenate."""
return Colormap(np.vstack((self.colors,other.colors)),
f'{self.name}+{other.name}')
def __iadd__(self,other):
def __iadd__(self, other: "Colormap") -> "Colormap":
"""Concatenate (in-place)."""
return self.__add__(other)
def __invert__(self):
def __invert__(self) -> "Colormap":
"""Reverse."""
return self.reversed()
def __repr__(self):
def __repr__(self) -> str:
"""Show as matplotlib figure."""
fig = plt.figure(self.name,figsize=(5,.5))
ax1 = fig.add_axes([0, 0, 1, 1])
@ -64,7 +66,11 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod
def from_range(low,high,name='DAMASK colormap',N=256,model='rgb'):
def from_range(low: Sequence[float],
high: Sequence[float],
name: str = 'DAMASK colormap',
N: int = 256,
model: str = 'rgb') -> "Colormap":
"""
Create a perceptually uniform colormap between given (inclusive) bounds.
@ -145,7 +151,7 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod
def from_predefined(name,N=256):
def from_predefined(name: str, N: int = 256) -> "Colormap":
"""
Select from a set of predefined colormaps.
@ -185,7 +191,10 @@ class Colormap(mpl.colors.ListedColormap):
return Colormap.from_range(definition['low'],definition['high'],name,N)
def shade(self,field,bounds=None,gap=None):
def shade(self,
field: np.ndarray,
bounds: Sequence[float] = None,
gap: float = None) -> Image:
"""
Generate PIL image of 2D field using colormap.
@ -226,7 +235,7 @@ class Colormap(mpl.colors.ListedColormap):
mode='RGBA')
def reversed(self,name=None):
def reversed(self, name: str = None) -> "Colormap":
"""
Reverse.
@ -251,7 +260,7 @@ class Colormap(mpl.colors.ListedColormap):
return Colormap(np.array(rev.colors),rev.name[:-4] if rev.name.endswith('_r_r') else rev.name)
def _get_file_handle(self,fname,extension):
def _get_file_handle(self, fname: Union[TextIO, str, Path, None], suffix: str) -> TextIO:
"""
Provide file handle.
@ -259,8 +268,7 @@ class Colormap(mpl.colors.ListedColormap):
----------
fname : file, str, pathlib.Path, or None
Filename or filehandle, will be name of the colormap+extension if None.
extension: str
suffix: str
Extension of the filename.
Returns
@ -270,17 +278,14 @@ class Colormap(mpl.colors.ListedColormap):
"""
if fname is None:
fhandle = open(self.name.replace(' ','_')+'.'+extension,'w',newline='\n')
return open(self.name.replace(' ','_')+suffix, 'w', newline='\n')
elif isinstance(fname, (str, Path)):
return open(fname, 'w', newline='\n')
else:
try:
fhandle = open(fname,'w',newline='\n')
except TypeError:
fhandle = fname
return fhandle
return fname
def save_paraview(self,fname=None):
def save_paraview(self, fname: Union[TextIO, str, Path] = None):
"""
Save as JSON file for use in Paraview.
@ -303,10 +308,10 @@ class Colormap(mpl.colors.ListedColormap):
'RGBPoints':colors
}]
json.dump(out,self._get_file_handle(fname,'json'),indent=4)
json.dump(out,self._get_file_handle(fname,'.json'),indent=4)
def save_ASCII(self,fname=None):
def save_ASCII(self, fname: Union[TextIO, str, Path] = None):
"""
Save as ASCII file.
@ -319,10 +324,10 @@ class Colormap(mpl.colors.ListedColormap):
"""
labels = {'RGBA':4} if self.colors.shape[1] == 4 else {'RGB': 3}
t = Table(self.colors,labels,f'Creator: {util.execution_stamp("Colormap")}')
t.save(self._get_file_handle(fname,'txt'))
t.save(self._get_file_handle(fname,'.txt'))
def save_GOM(self,fname=None):
def save_GOM(self, fname: Union[TextIO, str, Path] = None):
"""
Save as ASCII file for use in GOM Aramis.
@ -340,10 +345,10 @@ class Colormap(mpl.colors.ListedColormap):
+ ' '.join([f' 0 {c[0]} {c[1]} {c[2]} 255 1' for c in reversed((self.colors*255).astype(int))]) \
+ '\n'
self._get_file_handle(fname,'legend').write(GOM_str)
self._get_file_handle(fname,'.legend').write(GOM_str)
def save_gmsh(self,fname=None):
def save_gmsh(self, fname: Union[TextIO, str, Path] = None):
"""
Save as ASCII file for use in gmsh.
@ -358,11 +363,13 @@ class Colormap(mpl.colors.ListedColormap):
gmsh_str = 'View.ColorTable = {\n' \
+'\n'.join([f'{c[0]},{c[1]},{c[2]},' for c in self.colors[:,:3]*255]) \
+'\n}\n'
self._get_file_handle(fname,'msh').write(gmsh_str)
self._get_file_handle(fname,'.msh').write(gmsh_str)
@staticmethod
def _interpolate_msh(frac,low,high):
def _interpolate_msh(frac,
low: np.ndarray,
high: np.ndarray) -> np.ndarray:
"""
Interpolate in Msh color space.
@ -439,31 +446,31 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod
def _hsv2rgb(hsv):
def _hsv2rgb(hsv: np.ndarray) -> np.ndarray:
"""H(ue) S(aturation) V(alue) to R(red) G(reen) B(lue)."""
return np.array(colorsys.hsv_to_rgb(hsv[0]/360.,hsv[1],hsv[2]))
@staticmethod
def _rgb2hsv(rgb):
def _rgb2hsv(rgb: np.ndarray) -> np.ndarray:
"""R(ed) G(reen) B(lue) to H(ue) S(aturation) V(alue)."""
h,s,v = colorsys.rgb_to_hsv(rgb[0],rgb[1],rgb[2])
return np.array([h*360,s,v])
@staticmethod
def _hsl2rgb(hsl):
def _hsl2rgb(hsl: np.ndarray) -> np.ndarray:
"""H(ue) S(aturation) L(uminance) to R(red) G(reen) B(lue)."""
return np.array(colorsys.hls_to_rgb(hsl[0]/360.,hsl[2],hsl[1]))
@staticmethod
def _rgb2hsl(rgb):
def _rgb2hsl(rgb: np.ndarray) -> np.ndarray:
"""R(ed) G(reen) B(lue) to H(ue) S(aturation) L(uminance)."""
h,l,s = colorsys.rgb_to_hls(rgb[0],rgb[1],rgb[2])
return np.array([h*360,s,l])
@staticmethod
def _xyz2rgb(xyz):
def _xyz2rgb(xyz: np.ndarray) -> np.ndarray:
"""
CIE Xyz to R(ed) G(reen) B(lue).
@ -483,7 +490,7 @@ class Colormap(mpl.colors.ListedColormap):
return np.clip(rgb,0.,1.)
@staticmethod
def _rgb2xyz(rgb):
def _rgb2xyz(rgb: np.ndarray) -> np.ndarray:
"""
R(ed) G(reen) B(lue) to CIE Xyz.
@ -501,7 +508,7 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod
def _lab2xyz(lab,ref_white=None):
def _lab2xyz(lab: np.ndarray, ref_white: np.ndarray = None) -> np.ndarray:
"""
CIE Lab to CIE Xyz.
@ -514,13 +521,13 @@ class Colormap(mpl.colors.ListedColormap):
f_z = (lab[0]+16.)/116. - lab[2]/200.
return np.array([
f_x**3. if f_x**3. > _eps else (116.*f_x-16.)/_kappa,
((lab[0]+16.)/116.)**3 if lab[0]>_kappa*_eps else lab[0]/_kappa,
f_z**3. if f_z**3. > _eps else (116.*f_z-16.)/_kappa
])*(ref_white if ref_white is not None else _ref_white)
f_x**3. if f_x**3. > _EPS else (116.*f_x-16.)/_KAPPA,
((lab[0]+16.)/116.)**3 if lab[0]>_KAPPA*_EPS else lab[0]/_KAPPA,
f_z**3. if f_z**3. > _EPS else (116.*f_z-16.)/_KAPPA
])*(ref_white if ref_white is not None else _REF_WHITE)
@staticmethod
def _xyz2lab(xyz,ref_white=None):
def _xyz2lab(xyz: np.ndarray, ref_white: np.ndarray = None) -> np.ndarray:
"""
CIE Xyz to CIE Lab.
@ -529,8 +536,8 @@ class Colormap(mpl.colors.ListedColormap):
http://www.brucelindbloom.com/index.html?Eqn_Lab_to_XYZ.html
"""
ref_white = ref_white if ref_white is not None else _ref_white
f = np.where(xyz/ref_white > _eps,(xyz/ref_white)**(1./3.),(_kappa*xyz/ref_white+16.)/116.)
ref_white = ref_white if ref_white is not None else _REF_WHITE
f = np.where(xyz/ref_white > _EPS,(xyz/ref_white)**(1./3.),(_KAPPA*xyz/ref_white+16.)/116.)
return np.array([
116.0 * f[1] - 16.0,
@ -540,7 +547,7 @@ class Colormap(mpl.colors.ListedColormap):
@staticmethod
def _lab2msh(lab):
def _lab2msh(lab: np.ndarray) -> np.ndarray:
"""
CIE Lab to Msh.
@ -558,7 +565,7 @@ class Colormap(mpl.colors.ListedColormap):
])
@staticmethod
def _msh2lab(msh):
def _msh2lab(msh: np.ndarray) -> np.ndarray:
"""
Msh to CIE Lab.
@ -575,29 +582,29 @@ class Colormap(mpl.colors.ListedColormap):
])
@staticmethod
def _lab2rgb(lab):
def _lab2rgb(lab: np.ndarray) -> np.ndarray:
return Colormap._xyz2rgb(Colormap._lab2xyz(lab))
@staticmethod
def _rgb2lab(rgb):
def _rgb2lab(rgb: np.ndarray) -> np.ndarray:
return Colormap._xyz2lab(Colormap._rgb2xyz(rgb))
@staticmethod
def _msh2rgb(msh):
def _msh2rgb(msh: np.ndarray) -> np.ndarray:
return Colormap._lab2rgb(Colormap._msh2lab(msh))
@staticmethod
def _rgb2msh(rgb):
def _rgb2msh(rgb: np.ndarray) -> np.ndarray:
return Colormap._lab2msh(Colormap._rgb2lab(rgb))
@staticmethod
def _hsv2msh(hsv):
def _hsv2msh(hsv: np.ndarray) -> np.ndarray:
return Colormap._rgb2msh(Colormap._hsv2rgb(hsv))
@staticmethod
def _hsl2msh(hsl):
def _hsl2msh(hsl: np.ndarray) -> np.ndarray:
return Colormap._rgb2msh(Colormap._hsl2rgb(hsl))
@staticmethod
def _xyz2msh(xyz):
def _xyz2msh(xyz: np.ndarray) -> np.ndarray:
return Colormap._lab2msh(Colormap._xyz2lab(xyz))

8
python/damask/_configmaterial.py
View File

@ -440,9 +440,10 @@ class ConfigMaterial(Config):
"""
N,n,shaped = 1,1,{}
map_dim = {'O':-1,'F_i':-2}
for k,v in kwargs.items():
shaped[k] = np.array(v)
s = shaped[k].shape[:-1] if k=='O' else shaped[k].shape
s = shaped[k].shape[:map_dim.get(k,None)]
N = max(N,s[0]) if len(s)>0 else N
n = max(n,s[1]) if len(s)>1 else n
@ -451,11 +452,12 @@ class ConfigMaterial(Config):
if 'v' not in kwargs:
shaped['v'] = np.broadcast_to(1/n,(N,n))
map_shape = {'O':(N,n,4),'F_i':(N,n,3,3)}
for k,v in shaped.items():
target = (N,n,4) if k=='O' else (N,n)
target = map_shape.get(k,(N,n))
obj = np.broadcast_to(v.reshape(util.shapeshifter(v.shape,target,mode='right')),target)
for i in range(N):
if k in ['phase','O','v']:
if k in ['phase','O','v','F_i']:
for j in range(n):
mat[i]['constituents'][j][k] = obj[i,j].item() if isinstance(obj[i,j],np.generic) else obj[i,j]
else:

6
python/damask/_grid.py
View File

@ -54,9 +54,9 @@ class Grid:
mat_max = np.nanmax(self.material)
mat_N = self.N_materials
return util.srepr([
f'cells a b c: {util.srepr(self.cells, " x ")}',
f'size x y z: {util.srepr(self.size, " x ")}',
f'origin x y z: {util.srepr(self.origin," ")}',
f'cells : {util.srepr(self.cells, " x ")}',
f'size : {util.srepr(self.size, " x ")} / m³',
f'origin: {util.srepr(self.origin," ")} / m',
f'# materials: {mat_N}' + ('' if mat_min == 0 and mat_max+1 == mat_N else
f' (min: {mat_min}, max: {mat_max})')
])

16
python/damask/solver/_marc.py
View File

@ -3,14 +3,14 @@ import shlex
import re
from pathlib import Path
_msc_version = 2021.2
_msc_root = '/opt/msc'
_marc_version = 2021.2
_marc_root = '/opt/msc'
_damask_root = str(Path(__file__).parents[3])
class Marc:
"""Wrapper to run DAMASK with MSC.Marc."""
"""Wrapper to run DAMASK with MSC Marc."""
def __init__(self,msc_version=_msc_version,msc_root=_msc_root,damask_root=_damask_root):
def __init__(self,marc_version=_marc_version,marc_root=_marc_root,damask_root=_damask_root):
"""
Create a Marc solver object.
@ -20,14 +20,14 @@ class Marc:
Marc version
"""
self.msc_version = msc_version
self.msc_root = Path(msc_root)
self.marc_version = marc_version
self.marc_root = Path(marc_root)
self.damask_root = Path(damask_root)
@property
def library_path(self):
path_lib = self.msc_root/f'mentat{self.msc_version}/shlib/linux64'
path_lib = self.marc_root/f'mentat{self.marc_version}/shlib/linux64'
if not path_lib.is_dir():
raise FileNotFoundError(f'library path "{path_lib}" not found')
@ -37,7 +37,7 @@ class Marc:
@property
def tools_path(self):
path_tools = self.msc_root/f'marc{self.msc_version}/tools'
path_tools = self.marc_root/f'marc{self.marc_version}/tools'
if not path_tools.is_dir():
raise FileNotFoundError(f'tools path "{path_tools}" not found')

5
python/tests/conftest.py
View File

@ -49,9 +49,8 @@ def patch_plt_show(monkeypatch):
def pytest_addoption(parser):
parser.addoption("--update",
action="store_true",
default=False)
parser.addoption('--update', action='store_true', default=False,
help='Update reference results.')
@pytest.fixture

6
python/tests/test_Colormap.py
View File

@ -77,6 +77,12 @@ class TestColormap:
# xyz2msh
assert np.allclose(Colormap._xyz2msh(xyz),msh,atol=1.e-6,rtol=0)
@pytest.mark.parametrize('low,high',[((0,0,0),(1,1,1)),
([0,0,0],[1,1,1])])
def test_from_range_types(self,low,high):
a = Colormap.from_range(low,high)
b = Colormap.from_range(np.array(low),np.array(high))
assert np.all(a.colors == b.colors)
@pytest.mark.parametrize('format',['ASCII','paraview','GOM','gmsh'])
@pytest.mark.parametrize('model',['rgb','hsv','hsl','xyz','lab','msh'])

3
python/tests/test_ConfigMaterial.py
View File

@ -99,12 +99,15 @@ class TestConfigMaterial:
@pytest.mark.parametrize('N,n,kw',[
(1,1,{'phase':'Gold',
'O':[1,0,0,0],
'F_i':np.eye(3),
'homogenization':'SX'}),
(3,1,{'phase':'Gold',
'O':Rotation.from_random(3),
'F_i':np.broadcast_to(np.eye(3),(3,3,3)),
'homogenization':'SX'}),
(2,3,{'phase':np.broadcast_to(['a','b','c'],(2,3)),
'O':Rotation.from_random((2,3)),
'F_i':np.broadcast_to(np.eye(3),(2,3,3,3)),
'homogenization':['SX','PX']}),
])
def test_material_add(self,kw,N,n):

12
python/tests/test_Rotation.py
View File

@ -989,11 +989,19 @@ class TestRotation:
with pytest.raises(TypeError):
R@data
def test_misorientation(self):
def test_misorientation_invariant(self):
R = Rotation.from_random()
assert np.allclose(R.misorientation(R).as_matrix(),np.eye(3))
def test_misorientation360(self):
def test_misorientation_average(self):
"""2 times the average is the misorientation."""
r = Rotation.from_random(2)
a = r[0].misorientation(r[1]).as_axis_angle()
b = r.average().misorientation(r[1]).as_axis_angle()
b[3] = (b[3]*2)%np.pi
assert np.allclose(a,b)
def test_misorientation_360deg(self):
R_1 = Rotation()
R_2 = Rotation.from_Euler_angles([360,0,0],degrees=True)
assert np.allclose(R_1.misorientation(R_2).as_matrix(),np.eye(3))

2
src/CPFEM.f90
View File

@ -103,7 +103,7 @@ subroutine CPFEM_init
class(tNode), pointer :: &
debug_CPFEM
print'(/,a)', ' <<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
allocate(CPFEM_cs( 6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
allocate(CPFEM_dcsdE( 6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)

2
src/CPFEM2.f90
View File

@ -81,7 +81,7 @@ subroutine CPFEM_init
integer(HID_T) :: fileHandle
print'(/,a)', ' <<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
if (interface_restartInc > 0) then

2
src/DAMASK_Marc.f90
View File

@ -46,7 +46,7 @@ subroutine DAMASK_interface_init
integer :: ierr
character(len=pPathLen) :: wd
print'(/,a)', ' <<<+- DAMASK_marc init -+>>>'
print'(/,1x,a)', '<<<+- DAMASK_marc init -+>>>'
print*, 'Roters et al., Computational Materials Science 158:420–478, 2019'
print*, 'https://doi.org/10.1016/j.commatsci.2018.04.030'

2
src/DAMASK_interface.f90
View File

@ -70,7 +70,7 @@ subroutine DAMASK_interface_init
external :: &
quit
print'(/,a)', ' <<<+- DAMASK_interface init -+>>>'
print'(/,1x,a)', '<<<+- DAMASK_interface init -+>>>'
if(worldrank == 0) open(OUTPUT_UNIT, encoding='UTF-8') ! for special characters in output

2
src/HDF5_utilities.f90
View File

@ -109,7 +109,7 @@ subroutine HDF5_utilities_init
integer(SIZE_T) :: typeSize
print'(/,a)', ' <<<+- HDF5_Utilities init -+>>>'
print'(/,1x,a)', '<<<+- HDF5_Utilities init -+>>>'
call h5open_f(hdferr)

2
src/IO.f90
View File

@ -56,7 +56,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine IO_init
print'(/,a)', ' <<<+- IO init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- IO init -+>>>'; flush(IO_STDOUT)
call selfTest

2
src/YAML_types.f90
View File

@ -187,7 +187,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine YAML_types_init
print'(/,a)', ' <<<+- YAML_types init -+>>>'
print'(/,1x,a)', '<<<+- YAML_types init -+>>>'
call selfTest

2
src/base64.f90
View File

@ -27,7 +27,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine base64_init
print'(/,a)', ' <<<+- base64 init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- base64 init -+>>>'; flush(IO_STDOUT)
call selfTest

1
src/commercialFEM_fileList.f90
View File

@ -4,6 +4,7 @@
!> @details List of files needed by MSC.Marc
!--------------------------------------------------------------------------------------------------
#include "parallelization.f90"
#include "constants.f90"
#include "IO.f90"
#include "YAML_types.f90"
#include "YAML_parse.f90"

25
src/config.f90
View File

@ -30,8 +30,7 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine config_init
print'(/,a)', ' <<<+- config init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- config init -+>>>'; flush(IO_STDOUT)
call parse_material
call parse_numerics
@ -50,15 +49,15 @@ subroutine parse_material()
inquire(file='material.yaml',exist=fileExists)
if(.not. fileExists) call IO_error(100,ext_msg='material.yaml')
if (.not. fileExists) call IO_error(100,ext_msg='material.yaml')
if (worldrank == 0) then
print*, 'reading material.yaml'; flush(IO_STDOUT)
print'(/,1x,a)', 'reading material.yaml'; flush(IO_STDOUT)
fileContent = IO_read('material.yaml')
call results_openJobFile(parallel=.false.)
call results_writeDataset_str(fileContent,'setup','material.yaml','main configuration')
call results_closeJobFile
endif
end if
call parallelization_bcast_str(fileContent)
config_material => YAML_parse_str(fileContent)
@ -81,19 +80,19 @@ subroutine parse_numerics()
if (fileExists) then
if (worldrank == 0) then
print*, 'reading numerics.yaml'; flush(IO_STDOUT)
print'(1x,a)', 'reading numerics.yaml'; flush(IO_STDOUT)
fileContent = IO_read('numerics.yaml')
if (len(fileContent) > 0) then
call results_openJobFile(parallel=.false.)
call results_writeDataset_str(fileContent,'setup','numerics.yaml','numerics configuration')
call results_closeJobFile
endif
endif
end if
end if
call parallelization_bcast_str(fileContent)
config_numerics => YAML_parse_str(fileContent)
endif
end if
end subroutine parse_numerics
@ -113,19 +112,19 @@ subroutine parse_debug()
if (fileExists) then
if (worldrank == 0) then
print*, 'reading debug.yaml'; flush(IO_STDOUT)
print'(1x,a)', 'reading debug.yaml'; flush(IO_STDOUT)
fileContent = IO_read('debug.yaml')
if (len(fileContent) > 0) then
call results_openJobFile(parallel=.false.)
call results_writeDataset_str(fileContent,'setup','debug.yaml','debug configuration')
call results_closeJobFile
endif
endif
end if
end if
call parallelization_bcast_str(fileContent)
config_debug => YAML_parse_str(fileContent)
endif
end if
end subroutine parse_debug

15
src/constants.f90 Normal file
View File

@ -0,0 +1,15 @@
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, KU Leuven
!> @brief physical constants
!--------------------------------------------------------------------------------------------------
module constants
use prec
implicit none
public
real(pReal), parameter :: &
T_ROOM = 300.0_pReal, & !< Room temperature in K
K_B = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin
end module constants

2
src/discretization.f90
View File

@ -49,7 +49,7 @@ subroutine discretization_init(materialAt,&
integer, optional, intent(in) :: &
sharedNodesBegin !< index of first node shared among different processes (MPI)
print'(/,a)', ' <<<+- discretization init -+>>>'; flush(6)
print'(/,1x,a)', '<<<+- discretization init -+>>>'; flush(6)
discretization_Nelems = size(materialAt,1)
discretization_nIPs = size(IPcoords0,2)/discretization_Nelems

2
src/element.f90
View File

@ -923,7 +923,7 @@ subroutine tElement_init(self,elemType)
self%nIPneighbors = size(self%IPneighbor,1)
print'(/,a)', ' <<<+- element_init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- element_init -+>>>'; flush(IO_STDOUT)
print*, 'element type: ',self%elemType
print*, ' geom type: ',self%geomType

62
src/grid/DAMASK_grid.f90
View File

@ -113,10 +113,10 @@ program DAMASK_grid
! init DAMASK (all modules)
call CPFEM_initAll
print'(/,a)', ' <<<+- DAMASK_grid init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- DAMASK_grid init -+>>>'; flush(IO_STDOUT)
print*, 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
print'(/,1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
!-------------------------------------------------------------------------------------------------
@ -223,21 +223,21 @@ program DAMASK_grid
loadCases(l)%r = step_discretization%get_asFloat('r', defaultVal= 1.0_pReal)
loadCases(l)%f_restart = load_step%get_asInt('f_restart', defaultVal=huge(0))
if (load_step%get_asString('f_out',defaultVal='DAMASK') == 'none') then
loadCases(l)%f_out = huge(0)
if (load_step%get_asString('f_out',defaultVal='n/a') == 'none') then
loadCases(l)%f_out = huge(0)
else
loadCases(l)%f_out = load_step%get_asInt('f_out', defaultVal=1)
endif
loadCases(l)%f_out = load_step%get_asInt('f_out', defaultVal=1)
end if
loadCases(l)%estimate_rate = (load_step%get_asBool('estimate_rate',defaultVal=.true.) .and. l>1)
reportAndCheck: if (worldrank == 0) then
print'(/,a,i0)', ' load case: ', l
print*, ' estimate_rate:', loadCases(l)%estimate_rate
print'(/,1x,a,1x,i0)', 'load case:', l
print'(2x,a,1x,l1)', 'estimate_rate:', loadCases(l)%estimate_rate
if (loadCases(l)%deformation%myType == 'F') then
print*, ' F:'
print'(2x,a)', 'F:'
else
print*, ' '//loadCases(l)%deformation%myType//' / 1/s:'
endif
print'(2x,a)', loadCases(l)%deformation%myType//' / 1/s:'
end if
do i = 1, 3; do j = 1, 3
if (loadCases(l)%deformation%mask(i,j)) then
write(IO_STDOUT,'(2x,12a)',advance='no') ' x '
@ -250,8 +250,8 @@ program DAMASK_grid
if (any(.not.(loadCases(l)%stress%mask .or. transpose(loadCases(l)%stress%mask)) .and. (math_I3<1))) &
errorID = 838 ! no rotation is allowed by stress BC
if (loadCases(l)%stress%myType == 'P') print*, ' P / MPa:'
if (loadCases(l)%stress%myType == 'dot_P') print*, ' dot_P / MPa/s:'
if (loadCases(l)%stress%myType == 'P') print'(2x,a)', 'P / MPa:'
if (loadCases(l)%stress%myType == 'dot_P') print'(2x,a)', 'dot_P / MPa/s:'
if (loadCases(l)%stress%myType /= '') then
do i = 1, 3; do j = 1, 3
@ -274,16 +274,16 @@ program DAMASK_grid
if (loadCases(l)%f_restart < 1) errorID = 839
if (dEq(loadCases(l)%r,1.0_pReal,1.e-9_pReal)) then
print'(a)', ' r: 1 (constant step width)'
print'(2x,a)', 'r: 1 (constant step width)'
else
print'(a,f0.3)', ' r: ', loadCases(l)%r
print'(2x,a,1x,f0.3)', 'r:', loadCases(l)%r
endif
print'(a,f0.3)', ' t: ', loadCases(l)%t
print'(a,i0)', ' N: ', loadCases(l)%N
print'(2x,a,1x,f0.3)', 't:', loadCases(l)%t
print'(2x,a,1x,i0)', 'N:', loadCases(l)%N
if (loadCases(l)%f_out < huge(0)) &
print'(a,i0)', ' f_out: ', loadCases(l)%f_out
print'(2x,a,1x,i0)', 'f_out:', loadCases(l)%f_out
if (loadCases(l)%f_restart < huge(0)) &
print'(a,i0)', ' f_restart: ', loadCases(l)%f_restart
print'(2x,a,1x,i0)', 'f_restart:', loadCases(l)%f_restart
if (errorID > 0) call IO_error(error_ID = errorID, el = l)
@ -322,7 +322,7 @@ program DAMASK_grid
endif
writeUndeformed: if (interface_restartInc < 1) then
print'(/,a)', ' ... writing initial configuration to file ........................'
print'(/,1x,a)', '... writing initial configuration to file .................................'
flush(IO_STDOUT)
call CPFEM_results(0,0.0_pReal)
endif writeUndeformed
@ -358,8 +358,8 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! report begin of new step
print'(/,a)', ' ###########################################################################'
print'(1x,a,es12.5,6(a,i0))', &
print'(/,1x,a)', '###########################################################################'
print'(1x,a,1x,es12.5,6(a,i0))', &
'Time', t, &
's: Increment ', inc,'/',loadCases(l)%N,&
'-', stepFraction,'/',subStepFactor**cutBackLevel,&
@ -384,7 +384,7 @@ program DAMASK_grid
case(FIELD_DAMAGE_ID); call grid_damage_spectral_forward(cutBack)
end select
enddo
if(.not. cutBack) call CPFEM_forward
if (.not. cutBack) call CPFEM_forward
!--------------------------------------------------------------------------------------------------
! solve fields
@ -430,7 +430,7 @@ program DAMASK_grid
cutBackLevel = cutBackLevel + 1
t = t - Delta_t
Delta_t = Delta_t/real(subStepFactor,pReal) ! cut timestep
print'(/,a)', ' cutting back '
print'(/,1x,a)', 'cutting back '
else ! no more options to continue
if (worldrank == 0) close(statUnit)
call IO_error(950)
@ -441,26 +441,26 @@ program DAMASK_grid
cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc
if (all(solres(:)%converged)) then
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' converged'
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' converged'
else
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' NOT converged'
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
endif; flush(IO_STDOUT)
call MPI_Allreduce(interface_SIGUSR1,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
if (ierr /= 0) error stop 'MPI error'
if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
print'(1/,a)', ' ... writing results to file ......................................'
print'(/,1x,a)', '... writing results to file ...............................................'
flush(IO_STDOUT)
call CPFEM_results(totalIncsCounter,t)
endif
if(signal) call interface_setSIGUSR1(.false.)
if (signal) call interface_setSIGUSR1(.false.)
call MPI_Allreduce(interface_SIGUSR2,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
if (ierr /= 0) error stop 'MPI error'
if (mod(inc,loadCases(l)%f_restart) == 0 .or. signal) then
call mechanical_restartWrite
call CPFEM_restartWrite
endif
if(signal) call interface_setSIGUSR2(.false.)
if (signal) call interface_setSIGUSR2(.false.)
call MPI_Allreduce(interface_SIGTERM,signal,1,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,ierr)
if (ierr /= 0) error stop 'MPI error'
if (signal) exit loadCaseLooping
@ -473,7 +473,7 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! report summary of whole calculation
print'(/,a)', ' ###########################################################################'
print'(/,1x,a)', '###########################################################################'
if (worldrank == 0) close(statUnit)
call quit(0) ! no complains ;)

8
src/grid/discretization_grid.f90
View File

@ -72,7 +72,7 @@ subroutine discretization_grid_init(restart)
fileContent, fname
print'(/,a)', ' <<<+- discretization_grid init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- discretization_grid init -+>>>'; flush(IO_STDOUT)
if (worldrank == 0) then
@ -96,9 +96,9 @@ subroutine discretization_grid_init(restart)
call MPI_Bcast(origin,3,MPI_DOUBLE,0,MPI_COMM_WORLD, ierr)
if (ierr /= 0) error stop 'MPI error'
print'(/,a,3(i12 ))', ' cells a b c: ', grid
print'(a,3(es12.5))', ' size x y z: ', geomSize
print'(a,3(es12.5))', ' origin x y z: ', origin
print'(/,1x,a,3(i12,1x))', 'cells a b c: ', grid
print '(1x,a,3(es12.5,1x))', 'size x y z: ', geomSize
print '(1x,a,3(es12.5,1x))', 'origin x y z: ', origin
if (worldsize>grid(3)) call IO_error(894, ext_msg='number of processes exceeds grid(3)')

28
src/grid/grid_damage_spectral.f90
View File

@ -76,10 +76,10 @@ subroutine grid_damage_spectral_init()
character(len=pStringLen) :: &
snes_type
print'(/,a)', ' <<<+- grid_spectral_damage init -+>>>'
print'(/,1x,a)', '<<<+- grid_spectral_damage init -+>>>'
print*, 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
print'(/,1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
!-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks
@ -137,7 +137,7 @@ subroutine grid_damage_spectral_init()
call SNESVISetVariableBounds(damage_snes,lBound,uBound,ierr) ! variable bounds for variational inequalities like contact mechanics, damage etc.
call DMRestoreGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
call DMRestoreGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
endif
end if
!--------------------------------------------------------------------------------------------------
! init fields
@ -187,7 +187,7 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
else
solution%converged = .true.
solution%iterationsNeeded = totalIter
endif
end if
stagNorm = maxval(abs(phi_current - phi_stagInc))
solnNorm = maxval(abs(phi_current))
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
@ -201,14 +201,14 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
call homogenization_set_phi(phi_current(i,j,k),ce)
enddo; enddo; enddo
end do; end do; end do
call VecMin(solution_vec,devNull,phi_min,ierr); CHKERRQ(ierr)
call VecMax(solution_vec,devNull,phi_max,ierr); CHKERRQ(ierr)
if (solution%converged) &
print'(/,a)', ' ... nonlocal damage converged .....................................'
print'(/,a,f8.6,2x,f8.6,2x,e11.4)', ' Minimum|Maximum|Delta Damage = ', phi_min, phi_max, stagNorm
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '... nonlocal damage converged .....................................'
print'(/,1x,a,f8.6,2x,f8.6,2x,e11.4)', 'Minimum|Maximum|Delta Damage = ', phi_min, phi_max, stagNorm
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end function grid_damage_spectral_solution
@ -238,11 +238,11 @@ subroutine grid_damage_spectral_forward(cutBack)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
call homogenization_set_phi(phi_current(i,j,k),ce)
enddo; enddo; enddo
end do; end do; end do
else
phi_lastInc = phi_current
call updateReference
endif
end if
end subroutine grid_damage_spectral_forward
@ -277,7 +277,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
vectorField_real(1:3,i,j,k) = matmul(homogenization_K_phi(ce) - K_ref, vectorField_real(1:3,i,j,k))
enddo; enddo; enddo
end do; end do; end do
call utilities_FFTvectorForward
call utilities_fourierVectorDivergence !< calculate damage divergence in fourier field
call utilities_FFTscalarBackward
@ -287,7 +287,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
scalarField_real(i,j,k) = params%Delta_t*(scalarField_real(i,j,k) + homogenization_f_phi(phi_current(i,j,k),ce)) &
+ homogenization_mu_phi(ce)*(phi_lastInc(i,j,k) - phi_current(i,j,k)) &
+ mu_ref*phi_current(i,j,k)
enddo; enddo; enddo
end do; end do; end do
!--------------------------------------------------------------------------------------------------
! convolution of damage field with green operator
@ -320,7 +320,7 @@ subroutine updateReference()
do ce = 1, product(grid(1:2))*grid3
K_ref = K_ref + homogenization_K_phi(ce)
mu_ref = mu_ref + homogenization_mu_phi(ce)
enddo
end do
K_ref = K_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)

24
src/grid/grid_mech_FEM.f90
View File

@ -116,7 +116,7 @@ subroutine grid_mechanical_FEM_init
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT)
!-------------------------------------------------------------------------------------------------
! debugging options
@ -234,7 +234,7 @@ subroutine grid_mechanical_FEM_init
!--------------------------------------------------------------------------------------------------
! init fields
restartRead: if (interface_restartInc > 0) then
print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
@ -272,7 +272,7 @@ subroutine grid_mechanical_FEM_init
CHKERRQ(ierr)
restartRead2: if (interface_restartInc > 0) then
print'(a,i0,a)', ' reading more restart data of increment ', interface_restartInc, ' from file'
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
@ -442,7 +442,7 @@ subroutine grid_mechanical_FEM_restartWrite
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,ierr)
CHKERRQ(ierr)
print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
groupHandle = HDF5_addGroup(fileHandle,'solver')
@ -506,12 +506,12 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
reason = 0
endif
print'(1/,a)', ' ... reporting .............................................................'
print'(1/,a,f12.2,a,es8.2,a,es9.2,a)', ' error divergence = ', &
print'(/,1x,a)', '... reporting .............................................................'
print'(/,1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error divergence = ', &
err_div/divTol, ' (',err_div,' / m, tol = ',divTol,')'
print'(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', &
print'(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end subroutine converged
@ -547,10 +547,10 @@ subroutine formResidual(da_local,x_local, &
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter+1, '≤', num%itmax
if (debugRotation) print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim =', transpose(F_aim)
if (debugRotation) print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim =', transpose(F_aim)
flush(IO_STDOUT)
endif newIteration

60
src/grid/grid_mech_spectral_basic.f90
View File

@ -111,13 +111,13 @@ subroutine grid_mechanical_spectral_basic_init
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT)
print*, 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
print*, 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
print'(/,1x,a)', 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
print*, 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'
print'( 1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'
!-------------------------------------------------------------------------------------------------
! debugging options
@ -186,30 +186,30 @@ subroutine grid_mechanical_spectral_basic_init
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! places pointer on PETSc data
restartRead: if (interface_restartInc > 0) then
print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F,groupHandle,'F')
call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
elseif (interface_restartInc == 0) then restartRead
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
endif restartRead
end if restartRead
homogenization_F0 = reshape(F_lastInc, [3,3,product(grid(1:2))*grid3]) ! set starting condition for homogenization_mechanical_response
call utilities_updateCoords(reshape(F,shape(F_lastInc)))
@ -219,13 +219,13 @@ subroutine grid_mechanical_spectral_basic_init
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! deassociate pointer
restartRead2: if (interface_restartInc > 0) then
print'(a,i0,a)', ' reading more restart data of increment ', interface_restartInc, ' from file'
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
@ -234,7 +234,7 @@ subroutine grid_mechanical_spectral_basic_init
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
call MPI_File_close(fileUnit,ierr)
endif restartRead2
end if restartRead2
call utilities_updateGamma(C_minMaxAvg)
call utilities_saveReferenceStiffness
@ -263,7 +263,7 @@ function grid_mechanical_spectral_basic_solution(incInfoIn) result(solution)
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if(num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
if (num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
!--------------------------------------------------------------------------------------------------
! solve BVP
@ -328,7 +328,7 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
elseif (deformation_BC%myType=='F') then ! aim at end of load case is prescribed
F_aimDot = F_aimDot &
+ merge(.0_pReal,(deformation_BC%values - F_aim_lastInc)/t_remaining,deformation_BC%mask)
endif
end if
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),Delta_t_old, &
@ -336,7 +336,7 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid3])
homogenization_F0 = reshape(F,[3,3,product(grid(1:2))*grid3])
endif
end if
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
@ -385,7 +385,7 @@ subroutine grid_mechanical_spectral_basic_restartWrite
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
groupHandle = HDF5_addGroup(fileHandle,'solver')
@ -406,7 +406,7 @@ subroutine grid_mechanical_spectral_basic_restartWrite
call HDF5_write(C_minMaxAvg,groupHandle,'C_minMaxAvg',.false.)
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
endif
end if
if (num%update_gamma) call utilities_saveReferenceStiffness
@ -443,14 +443,14 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
reason = -1
else
reason = 0
endif
end if
print'(1/,a)', ' ... reporting .............................................................'
print'(1/,a,f12.2,a,es8.2,a,es9.2,a)', ' error divergence = ', &
print'(/,1x,a)', '... reporting .............................................................'
print'(/,1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error divergence = ', &
err_div/divTol, ' (',err_div,' / m, tol = ',divTol,')'
print'(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', &
print'(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end subroutine converged
@ -485,12 +485,12 @@ subroutine formResidual(in, F, &
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter, '≤', num%itmax
if (debugRotation) print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim =', transpose(F_aim)
if (debugRotation) print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim =', transpose(F_aim)
flush(IO_STDOUT)
endif newIteration
end if newIteration
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response

74
src/grid/grid_mech_spectral_polarisation.f90
View File

@ -124,10 +124,10 @@ subroutine grid_mechanical_spectral_polarisation_init
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT)
print*, 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'
print'(/,1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'
!-------------------------------------------------------------------------------------------------
! debugging options
@ -208,23 +208,23 @@ subroutine grid_mechanical_spectral_polarisation_init
F_tau => FandF_tau(9:17,:,:,:)
restartRead: if (interface_restartInc > 0) then
print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
call HDF5_read(P_aim,groupHandle,'P_aim',.false.)
call MPI_Bcast(P_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aim,groupHandle,'F_aim',.false.)
call MPI_Bcast(F_aim,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aim_lastInc,groupHandle,'F_aim_lastInc',.false.)
call MPI_Bcast(F_aim_lastInc,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F_aimDot,groupHandle,'F_aimDot',.false.)
call MPI_Bcast(F_aimDot,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(F,groupHandle,'F')
call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
call HDF5_read(F_tau,groupHandle,'F_tau')
@ -235,7 +235,7 @@ subroutine grid_mechanical_spectral_polarisation_init
F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
F_tau = 2.0_pReal*F
F_tau_lastInc = 2.0_pReal*F_lastInc
endif restartRead
end if restartRead
homogenization_F0 = reshape(F_lastInc, [3,3,product(grid(1:2))*grid3]) ! set starting condition for homogenization_mechanical_response
call utilities_updateCoords(reshape(F,shape(F_lastInc)))
@ -245,13 +245,13 @@ subroutine grid_mechanical_spectral_polarisation_init
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer
restartRead2: if (interface_restartInc > 0) then
print'(a,i0,a)', ' reading more restart data of increment ', interface_restartInc, ' from file'
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_read(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call MPI_Bcast(C_volAvgLastInc,81,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
@ -260,7 +260,7 @@ subroutine grid_mechanical_spectral_polarisation_init
MPI_MODE_RDONLY,MPI_INFO_NULL,fileUnit,ierr)
call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
call MPI_File_close(fileUnit,ierr)
endif restartRead2
end if restartRead2
call utilities_updateGamma(C_minMaxAvg)
call utilities_saveReferenceStiffness
@ -291,11 +291,11 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if(num%update_gamma) then
if (num%update_gamma) then
call utilities_updateGamma(C_minMaxAvg)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
endif
end if
!--------------------------------------------------------------------------------------------------
! solve BVP
@ -364,7 +364,7 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
elseif (deformation_BC%myType=='F') then ! aim at end of load case is prescribed
F_aimDot = F_aimDot &
+ merge(.0_pReal,(deformation_BC%values - F_aim_lastInc)/t_remaining,deformation_BC%mask)
endif
end if
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),Delta_t_old, &
@ -376,14 +376,14 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
F_tau_lastInc = reshape(F_tau,[3,3,grid(1),grid(2),grid3])
homogenization_F0 = reshape(F,[3,3,product(grid(1:2))*grid3])
endif
end if
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * Delta_t
if(stress_BC%myType=='P') P_aim = P_aim &
if (stress_BC%myType=='P') P_aim = P_aim &
+ merge(.0_pReal,(stress_BC%values - P_aim)/t_remaining,stress_BC%mask)*Delta_t
if(stress_BC%myType=='dot_P') P_aim = P_aim &
if (stress_BC%myType=='dot_P') P_aim = P_aim &
+ merge(.0_pReal,stress_BC%values,stress_BC%mask)*Delta_t
F = reshape(utilities_forwardField(Delta_t,F_lastInc,Fdot, & ! estimate of F at end of time+Delta_t that matches rotated F_aim on average
@ -399,8 +399,8 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
+ math_mul3333xx33(S_scale,0.5_pReal*matmul(F_lambda33, &
math_mul3333xx33(C_scale,matmul(transpose(F_lambda33),F_lambda33)-math_I3)))
F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k)
enddo; enddo; enddo
endif
end do; end do; end do
end if
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
@ -441,7 +441,7 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:)
print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
print'(1x,a)', 'writing solver data required for restart to file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
groupHandle = HDF5_addGroup(fileHandle,'solver')
@ -463,9 +463,9 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
call HDF5_write(C_volAvgLastInc,groupHandle,'C_volAvgLastInc',.false.)
call HDF5_closeGroup(groupHandle)
call HDF5_closeFile(fileHandle)
endif
end if
if(num%update_gamma) call utilities_saveReferenceStiffness
if (num%update_gamma) call utilities_saveReferenceStiffness
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
@ -502,16 +502,16 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
reason = -1
else
reason = 0
endif
end if
print'(1/,a)', ' ... reporting .............................................................'
print'(1/,a,f12.2,a,es8.2,a,es9.2,a)', ' error divergence = ', &
print'(/,1x,a)', '... reporting .............................................................'
print'(/,1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error divergence = ', &
err_div/divTol, ' (',err_div, ' / m, tol = ',divTol,')'
print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error curl = ', &
print '(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error curl = ', &
err_curl/curlTol,' (',err_curl,' -, tol = ',curlTol,')'
print '(a,f12.2,a,es8.2,a,es9.2,a)', ' error stress BC = ', &
print '(1x,a,f12.2,a,es8.2,a,es9.2,a)', 'error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end subroutine converged
@ -565,12 +565,12 @@ subroutine formResidual(in, FandF_tau, &
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1
print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter, '≤', num%itmax
if (debugRotation) print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
' deformation gradient aim =', transpose(F_aim)
if (debugRotation) print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
print'(/,1x,a,/,2(3(f12.7,1x)/),3(f12.7,1x))', &
'deformation gradient aim =', transpose(F_aim)
flush(IO_STDOUT)
endif newIteration
end if newIteration
!--------------------------------------------------------------------------------------------------
!
@ -580,7 +580,7 @@ subroutine formResidual(in, FandF_tau, &
num%beta*math_mul3333xx33(C_scale,F(1:3,1:3,i,j,k) - math_I3) -&
num%alpha*matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))
enddo; enddo; enddo
end do; end do; end do
!--------------------------------------------------------------------------------------------------
! doing convolution in Fourier space
@ -621,7 +621,7 @@ subroutine formResidual(in, FandF_tau, &
residual_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
+ residual_F_tau(1:3,1:3,i,j,k)
enddo; enddo; enddo
end do; end do; end do
!--------------------------------------------------------------------------------------------------
! calculating curl

28
src/grid/grid_thermal_spectral.f90
View File

@ -75,10 +75,10 @@ subroutine grid_thermal_spectral_init(T_0)
class(tNode), pointer :: &
num_grid
print'(/,a)', ' <<<+- grid_thermal_spectral init -+>>>'
print'(/,1x,a)', '<<<+- grid_thermal_spectral init -+>>>'
print*, 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
print'(/,1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
!-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks
@ -141,7 +141,7 @@ subroutine grid_thermal_spectral_init(T_0)
T_lastInc(i,j,k) = T_current(i,j,k)
T_stagInc(i,j,k) = T_current(i,j,k)
call homogenization_thermal_setField(T_0,0.0_pReal,ce)
enddo; enddo; enddo
end do; end do; end do
call DMDAVecGetArrayF90(thermal_grid,solution_vec,T_PETSc,ierr); CHKERRQ(ierr)
T_PETSc(xstart:xend,ystart:yend,zstart:zend) = T_current
@ -182,7 +182,7 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
else
solution%converged = .true.
solution%iterationsNeeded = totalIter
endif
end if
stagNorm = maxval(abs(T_current - T_stagInc))
solnNorm = maxval(abs(T_current))
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,ierr)
@ -196,14 +196,14 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
call homogenization_thermal_setField(T_current(i,j,k),(T_current(i,j,k)-T_lastInc(i,j,k))/params%Delta_t,ce)
enddo; enddo; enddo
end do; end do; end do
call VecMin(solution_vec,devNull,T_min,ierr); CHKERRQ(ierr)
call VecMax(solution_vec,devNull,T_max,ierr); CHKERRQ(ierr)
if (solution%converged) &
print'(/,a)', ' ... thermal conduction converged ..................................'
print'(/,a,f8.4,2x,f8.4,2x,f8.4)', ' Minimum|Maximum|Delta Temperature / K = ', T_min, T_max, stagNorm
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '... thermal conduction converged ..................................'
print'(/,1x,a,f8.4,2x,f8.4,2x,f8.4)', 'Minimum|Maximum|Delta Temperature / K = ', T_min, T_max, stagNorm
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end function grid_thermal_spectral_solution
@ -234,11 +234,11 @@ subroutine grid_thermal_spectral_forward(cutBack)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
call homogenization_thermal_setField(T_current(i,j,k),(T_current(i,j,k)-T_lastInc(i,j,k))/params%Delta_t,ce)
enddo; enddo; enddo
end do; end do; end do
else
T_lastInc = T_current
call updateReference
endif
end if
end subroutine grid_thermal_spectral_forward
@ -272,7 +272,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
ce = ce + 1
vectorField_real(1:3,i,j,k) = matmul(homogenization_K_T(ce) - K_ref, vectorField_real(1:3,i,j,k))
enddo; enddo; enddo
end do; end do; end do
call utilities_FFTvectorForward
call utilities_fourierVectorDivergence !< calculate temperature divergence in fourier field
call utilities_FFTscalarBackward
@ -282,7 +282,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
scalarField_real(i,j,k) = params%Delta_t*(scalarField_real(i,j,k) + homogenization_f_T(ce)) &
+ homogenization_mu_T(ce) * (T_lastInc(i,j,k) - T_current(i,j,k)) &
+ mu_ref*T_current(i,j,k)
enddo; enddo; enddo
end do; end do; end do
!--------------------------------------------------------------------------------------------------
! convolution of temperature field with green operator
@ -310,7 +310,7 @@ subroutine updateReference()
do ce = 1, product(grid(1:2))*grid3
K_ref = K_ref + homogenization_K_T(ce)
mu_ref = mu_ref + homogenization_mu_T(ce)
enddo
end do
K_ref = K_ref*wgt
call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)

108
src/grid/spectral_utilities.f90
View File

@ -177,19 +177,19 @@ subroutine spectral_utilities_init
num_grid, &
debug_grid ! pointer to grid debug options
print'(/,a)', ' <<<+- spectral_utilities init -+>>>'
print'(/,1x,a)', '<<<+- spectral_utilities init -+>>>'
print*, 'M. Diehl, Diploma Thesis TU München, 2010'
print*, 'https://doi.org/10.13140/2.1.3234.3840'//IO_EOL
print'(/,1x,a)', 'M. Diehl, Diploma Thesis TU München, 2010'
print'( 1x,a)', 'https://doi.org/10.13140/2.1.3234.3840'//IO_EOL
print*, 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
print*, 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
print'( 1x,a)', 'P. Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
print*, 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'//IO_EOL
print'( 1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'//IO_EOL
print*, 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
print'( 1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
!--------------------------------------------------------------------------------------------------
! set debugging parameters
@ -200,15 +200,15 @@ subroutine spectral_utilities_init
debugRotation = debug_grid%contains('rotation')
debugPETSc = debug_grid%contains('PETSc')
if(debugPETSc) print'(3(/,a),/)', &
' Initializing PETSc with debug options: ', &
if (debugPETSc) print'(3(/,1x,a),/)', &
'Initializing PETSc with debug options: ', &
trim(PETScDebug), &
' add more using the "PETSc_options" keyword in numerics.yaml'
'add more using the "PETSc_options" keyword in numerics.yaml'
flush(IO_STDOUT)
call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
CHKERRQ(ierr)
if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
if (debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
CHKERRQ(ierr)
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
num_grid%get_asString('PETSc_options',defaultVal=''),ierr)
@ -271,7 +271,7 @@ subroutine spectral_utilities_init
if (pReal /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match'
call fftw_set_timelimit(num_grid%get_asFloat('fftw_timelimit',defaultVal=-1.0_pReal))
print*, 'FFTW initialized'; flush(IO_STDOUT)
print'(/,1x,a)', 'FFTW initialized'; flush(IO_STDOUT)
!--------------------------------------------------------------------------------------------------
! MPI allocation
@ -342,10 +342,10 @@ subroutine spectral_utilities_init
! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
do k = grid3Offset+1, grid3Offset+grid3
k_s(3) = k - 1
if(k > grid(3)/2 + 1) k_s(3) = k_s(3) - grid(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
if (k > grid(3)/2 + 1) k_s(3) = k_s(3) - grid(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do j = 1, grid(2)
k_s(2) = j - 1
if(j > grid(2)/2 + 1) k_s(2) = k_s(2) - grid(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
if (j > grid(2)/2 + 1) k_s(2) = k_s(2) - grid(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do i = 1, grid1Red
k_s(1) = i - 1 ! symmetry, junst running from 0,1,...,N/2,N/2+1
xi2nd(1:3,i,j,k-grid3Offset) = utilities_getFreqDerivative(k_s)
@ -357,7 +357,7 @@ subroutine spectral_utilities_init
endwhere
enddo; enddo; enddo
if(num%memory_efficient) then ! allocate just single fourth order tensor
if (num%memory_efficient) then ! allocate just single fourth order tensor
allocate (gamma_hat(3,3,3,3,1,1,1), source = cmplx(0.0_pReal,0.0_pReal,pReal))
else ! precalculation of gamma_hat field
allocate (gamma_hat(3,3,3,3,grid1Red,grid(2),grid3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
@ -384,7 +384,7 @@ subroutine utilities_updateGamma(C)
C_ref = C
if(.not. num%memory_efficient) then
if (.not. num%memory_efficient) then
gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
do k = grid3Offset+1, grid3Offset+grid3; do j = 1, grid(2); do i = 1, grid1Red
if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
@ -497,12 +497,12 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
logical :: err
print'(/,a)', ' ... doing gamma convolution ...............................................'
print'(/,1x,a)', '... doing gamma convolution ...............................................'
flush(IO_STDOUT)
!--------------------------------------------------------------------------------------------------
! do the actual spectral method calculation (mechanical equilibrium)
memoryEfficient: if(num%memory_efficient) then
memoryEfficient: if (num%memory_efficient) then
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid1Red
if (any([i,j,k+grid3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
forall(l = 1:3, m = 1:3) &
@ -567,7 +567,7 @@ real(pReal) function utilities_divergenceRMS()
integer :: i, j, k, ierr
complex(pReal), dimension(3) :: rescaledGeom
print'(/,a)', ' ... calculating divergence ................................................'
print'(/,1x,a)', '... calculating divergence ................................................'
flush(IO_STDOUT)
rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal)
@ -593,9 +593,9 @@ real(pReal) function utilities_divergenceRMS()
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal)
enddo; enddo
if(grid(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
if (grid(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt ! RMS in real space calculated with Parsevals theorem from Fourier space
end function utilities_divergenceRMS
@ -610,7 +610,7 @@ real(pReal) function utilities_curlRMS()
complex(pReal), dimension(3,3) :: curl_fourier
complex(pReal), dimension(3) :: rescaledGeom
print'(/,a)', ' ... calculating curl ......................................................'
print'(/,1x,a)', '... calculating curl ......................................................'
flush(IO_STDOUT)
rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal)
@ -655,9 +655,9 @@ real(pReal) function utilities_curlRMS()
enddo; enddo
call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
if(grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
if (grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
end function utilities_curlRMS
@ -686,13 +686,13 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
mask_stressVector = .not. reshape(transpose(mask_stress), [9])
size_reduced = count(mask_stressVector)
if(size_reduced > 0) then
if (size_reduced > 0) then
temp99_real = math_3333to99(rot_BC%rotate(C))
if(debugGeneral) then
print'(/,a)', ' ... updating masked compliance ............................................'
print'(/,a,/,8(9(2x,f12.7,1x)/),9(2x,f12.7,1x))', &
' Stiffness C (load) / GPa =', transpose(temp99_Real)*1.0e-9_pReal
if (debugGeneral) then
print'(/,1x,a)', '... updating masked compliance ............................................'
print'(/,1x,a,/,8(9(2x,f12.7,1x)/),9(2x,f12.7,1x))', &
'Stiffness C (load) / GPa =', transpose(temp99_Real)*1.0e-9_pReal
flush(IO_STDOUT)
endif
@ -711,10 +711,10 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
errmatinv = errmatinv .or. any(dNeq(sTimesC,math_eye(size_reduced),1.0e-12_pReal))
if (debugGeneral .or. errmatinv) then
write(formatString, '(i2)') size_reduced
formatString = '(/,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
print trim(formatString), ' C * S (load) ', transpose(matmul(c_reduced,s_reduced))
print trim(formatString), ' S (load) ', transpose(s_reduced)
if(errmatinv) error stop 'matrix inversion error'
formatString = '(/,1x,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
print trim(formatString), 'C * S (load) ', transpose(matmul(c_reduced,s_reduced))
print trim(formatString), 'S (load) ', transpose(s_reduced)
if (errmatinv) error stop 'matrix inversion error'
endif
temp99_real = reshape(unpack(reshape(s_reduced,[size_reduced**2]),reshape(mask,[81]),0.0_pReal),[9,9])
else
@ -723,9 +723,9 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
utilities_maskedCompliance = math_99to3333(temp99_Real)
if(debugGeneral) then
print'(/,a,/,9(9(2x,f10.5,1x)/),9(2x,f10.5,1x))', &
' Masked Compliance (load) * GPa =', transpose(temp99_Real)*1.0e9_pReal
if (debugGeneral) then
print'(/,1x,a,/,9(9(2x,f10.5,1x)/),9(2x,f10.5,1x))', &
'Masked Compliance (load) * GPa =', transpose(temp99_Real)*1.0e9_pReal
flush(IO_STDOUT)
endif
@ -810,7 +810,7 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
real(pReal) :: dPdF_norm_max, dPdF_norm_min
real(pReal), dimension(2) :: valueAndRank !< pair of min/max norm of dPdF to synchronize min/max of dPdF
print'(/,a)', ' ... evaluating constitutive response ......................................'
print'(/,1x,a)', '... evaluating constitutive response ......................................'
flush(IO_STDOUT)
homogenization_F = reshape(F,[3,3,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field
@ -824,11 +824,11 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
P = reshape(homogenization_P, [3,3,grid(1),grid(2),grid3])
P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt
call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,ierr)
if (debugRotation) print'(/,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
' Piola--Kirchhoff stress (lab) / MPa =', transpose(P_av)*1.e-6_pReal
if(present(rotation_BC)) P_av = rotation_BC%rotate(P_av)
print'(/,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
' Piola--Kirchhoff stress / MPa =', transpose(P_av)*1.e-6_pReal
if (debugRotation) print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
'Piola--Kirchhoff stress (lab) / MPa =', transpose(P_av)*1.e-6_pReal
if (present(rotation_BC)) P_av = rotation_BC%rotate(P_av)
print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
'Piola--Kirchhoff stress / MPa =', transpose(P_av)*1.e-6_pReal
flush(IO_STDOUT)
dPdF_max = 0.0_pReal
@ -1017,7 +1017,7 @@ subroutine utilities_updateCoords(F)
call utilities_FFTtensorForward()
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid1Red
if(any([i,j,k+grid3Offset] /= 1)) then
if (any([i,j,k+grid3Offset] /= 1)) then
vectorField_fourier(1:3,i,j,k) = matmul(tensorField_fourier(1:3,1:3,i,j,k),xi2nd(1:3,i,j,k)) &
/ sum(conjg(-xi2nd(1:3,i,j,k))*xi2nd(1:3,i,j,k)) * cmplx(wgt,0.0,pReal)
else
@ -1031,7 +1031,7 @@ subroutine utilities_updateCoords(F)
! average F
if (grid3Offset == 0) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
call MPI_Bcast(Favg,9,MPI_DOUBLE,0,MPI_COMM_WORLD,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
!--------------------------------------------------------------------------------------------------
! pad cell center fluctuations along z-direction (needed when running MPI simulation)
@ -1042,22 +1042,22 @@ subroutine utilities_updateCoords(F)
! send bottom layer to process below
call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0,MPI_COMM_WORLD,request(1),ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0,MPI_COMM_WORLD,request(2),ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
! send top layer to process above
call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,1,MPI_COMM_WORLD,request(3),ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1,MPI_COMM_WORLD,request(4),ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
call MPI_Waitall(4,request,status,ierr)
if(ierr /=0) error stop 'MPI error'
if (ierr /=0) error stop 'MPI error'
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
! ToDo
#else
if(any(status(MPI_ERROR,:) /= 0)) error stop 'MPI error'
if (any(status(MPI_ERROR,:) /= 0)) error stop 'MPI error'
#endif
!--------------------------------------------------------------------------------------------------
@ -1094,10 +1094,10 @@ subroutine utilities_saveReferenceStiffness
fileUnit,ierr
if (worldrank == 0) then
print'(a)', ' writing reference stiffness data required for restart to file'; flush(IO_STDOUT)
print'(/,1x,a)', '... writing reference stiffness data required for restart to file .........'; flush(IO_STDOUT)
open(newunit=fileUnit, file=getSolverJobName()//'.C_ref',&
status='replace',access='stream',action='write',iostat=ierr)
if(ierr /=0) call IO_error(100,ext_msg='could not open file '//getSolverJobName()//'.C_ref')
if (ierr /=0) call IO_error(100,ext_msg='could not open file '//getSolverJobName()//'.C_ref')
write(fileUnit) C_ref
close(fileUnit)
endif

2
src/homogenization.f90
View File

@ -199,7 +199,7 @@ subroutine homogenization_init()
num_homog, &
num_homogGeneric
print'(/,a)', ' <<<+- homogenization init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- homogenization init -+>>>'; flush(IO_STDOUT)
allocate(homogState (size(material_name_homogenization)))

2
src/homogenization_damage.f90
View File

@ -41,7 +41,7 @@ module subroutine damage_init()
integer :: ho,Nmembers
print'(/,a)', ' <<<+- homogenization:damage init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:damage init -+>>>'
configHomogenizations => config_material%get('homogenization')

2
src/homogenization_damage_pass.f90
View File

@ -8,7 +8,7 @@ contains
module subroutine pass_init()
print'(/,a)', ' <<<+- homogenization:damage:pass init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:damage:pass init -+>>>'
end subroutine pass_init

12
src/homogenization_mechanical.f90
View File

@ -68,7 +68,7 @@ module subroutine mechanical_init(num_homog)
class(tNode), pointer :: &
num_homogMech
print'(/,a)', ' <<<+- homogenization:mechanical init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:mechanical init -+>>>'
call material_parseHomogenization2()
@ -114,7 +114,7 @@ module subroutine mechanical_partition(subF,ce)
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
call phase_set_F(Fs(1:3,1:3,co),co,ce)
enddo
end do
end subroutine mechanical_partition
@ -138,7 +138,7 @@ module subroutine mechanical_homogenize(Delta_t,ce)
+ phase_P(co,ce)
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = homogenization_dPdF(1:3,1:3,1:3,1:3,ce) &
+ phase_mechanical_dPdF(Delta_t,co,ce)
enddo
end do
homogenization_P(1:3,1:3,ce) = homogenization_P(1:3,1:3,ce) &
/ real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
@ -173,11 +173,11 @@ module function mechanical_updateState(subdt,subF,ce) result(doneAndHappy)
dPdFs(:,:,:,:,co) = phase_mechanical_dPdF(subdt,co,ce)
Fs(:,:,co) = phase_F(co,ce)
Ps(:,:,co) = phase_P(co,ce)
enddo
end do
doneAndHappy = RGC_updateState(Ps,Fs,subF,subdt,dPdFs,ce)
else
doneAndHappy = .true.
endif
end if
end function mechanical_updateState
@ -241,7 +241,7 @@ subroutine material_parseHomogenization2()
case default
call IO_error(500,ext_msg=homogMech%get_asString('type'))
end select
enddo
end do
end subroutine material_parseHomogenization2

96
src/homogenization_mechanical_RGC.f90
View File

@ -87,16 +87,16 @@ module subroutine RGC_init(num_homogMech)
homog, &
homogMech
print'(/,a)', ' <<<+- homogenization:mechanical:RGC init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:mechanical:RGC init -+>>>'
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_RGC_ID)
print'(/,a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_RGC_ID)
flush(IO_STDOUT)
print*, 'D.D. Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
print*, 'https://doi.org/10.1007/s12289-009-0619-1'//IO_EOL
print'(/,1x,a)', 'D.D. Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
print'( 1x,a)', 'https://doi.org/10.1007/s12289-009-0619-1'//IO_EOL
print*, 'D.D. Tjahjanto et al., Modelling and Simulation in Materials Science and Engineering 18:015006, 2010'
print*, 'https://doi.org/10.1088/0965-0393/18/1/015006'//IO_EOL
print'(/,1x,a)', 'D.D. Tjahjanto et al., Modelling and Simulation in Materials Science and Engineering 18:015006, 2010'
print'( 1x,a)', 'https://doi.org/10.1088/0965-0393/18/1/015006'//IO_EOL
material_homogenization => config_material%get('homogenization')
@ -186,7 +186,7 @@ module subroutine RGC_init(num_homogMech)
end associate
enddo
end do
end subroutine RGC_init
@ -222,9 +222,9 @@ module subroutine RGC_partitionDeformation(F,avgF,ce)
nVect = interfaceNormal(intFace,ho,en)
forall (i=1:3,j=1:3) &
F(i,j,iGrain) = F(i,j,iGrain) + aVect(i)*nVect(j) ! calculating deformation relaxations due to interface relaxation
enddo
end do
F(1:3,1:3,iGrain) = F(1:3,1:3,iGrain) + avgF ! resulting relaxed deformation gradient
enddo
end do
end associate
@ -257,10 +257,10 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
real(pReal), dimension(:,:), allocatable :: tract,jmatrix,jnverse,smatrix,pmatrix,rmatrix
real(pReal), dimension(:), allocatable :: resid,relax,p_relax,p_resid,drelax
zeroTimeStep: if(dEq0(dt)) then
zeroTimeStep: if (dEq0(dt)) then
doneAndHappy = .true. ! pretend everything is fine and return
return
endif zeroTimeStep
end if zeroTimeStep
ho = material_homogenizationID(ce)
en = material_homogenizationEntry(ce)
@ -319,10 +319,10 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
tract(iNum,i) = tract(iNum,i) + (P(i,j,iGrP) + R(i,j,iGrP) + D(i,j,iGrP))*normP(j) & ! contribution from material stress P, mismatch penalty R, and volume penalty D projected into the interface
+ (P(i,j,iGrN) + R(i,j,iGrN) + D(i,j,iGrN))*normN(j)
resid(i+3*(iNum-1)) = tract(iNum,i) ! translate the local residual into global 1-dimensional residual array
enddo
enddo
end do
end do
enddo
end do
!--------------------------------------------------------------------------------------------------
! convergence check for stress residual
@ -347,7 +347,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
elseif (residMax > num%relMax*stresMax .or. residMax > num%absMax) then ! try to restart when residual blows up exceeding maximum bound
doneAndHappy = [.true.,.false.] ! with direct cut-back
return
endif
end if
!---------------------------------------------------------------------------------------------------
! construct the global Jacobian matrix for updating the global relaxation vector array when
@ -373,11 +373,11 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
do i=1,3; do j=1,3; do k=1,3; do l=1,3
smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) &
+ dPdF(i,k,j,l,iGrN)*normN(k)*mornN(l)
enddo;enddo;enddo;enddo
end do;end do;end do;end do
! projecting the material tangent dPdF into the interface
! to obtain the Jacobian matrix contribution of dPdF
endif
enddo
end if
end do
!--------------------------------------------------------------------------------------------------
! identify the right/up/front grain (+|P)
@ -394,10 +394,10 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
do i=1,3; do j=1,3; do k=1,3; do l=1,3
smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) &
+ dPdF(i,k,j,l,iGrP)*normP(k)*mornP(l)
enddo;enddo;enddo;enddo
endif
enddo
enddo
end do;end do;end do;end do
end if
end do
end do
!--------------------------------------------------------------------------------------------------
! ... of the stress penalty tangent (mismatch penalty and volume penalty, computed using numerical
@ -443,10 +443,10 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
+ (pR(i,j,iGrN) - R(i,j,iGrN))*normN(j) &
+ (pD(i,j,iGrP) - D(i,j,iGrP))*normP(j) &
+ (pD(i,j,iGrN) - D(i,j,iGrN))*normN(j)
enddo; enddo
enddo
end do; end do
end do
pmatrix(:,ipert) = p_resid/num%pPert
enddo
end do
!--------------------------------------------------------------------------------------------------
@ -455,7 +455,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
do i=1,3*nIntFaceTot
rmatrix(i,i) = num%viscModus*num%viscPower/(num%refRelaxRate*dt)* & ! tangent due to numerical viscosity traction appears
(abs(drelax(i))/(num%refRelaxRate*dt))**(num%viscPower - 1.0_pReal) ! only in the main diagonal term
enddo
end do
!--------------------------------------------------------------------------------------------------
@ -472,7 +472,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
drelax = 0.0_pReal
do i = 1,3*nIntFaceTot;do j = 1,3*nIntFaceTot
drelax(i) = drelax(i) - jnverse(i,j)*resid(j) ! Calculate the correction for the state variable
enddo; enddo
end do; end do
stt%relaxationVector(:,en) = relax + drelax ! Updateing the state variable for the next iteration
if (any(abs(drelax) > num%maxdRelax)) then ! Forcing cutback when the incremental change of relaxation vector becomes too large
doneAndHappy = [.true.,.false.]
@ -481,7 +481,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
print'(a,e15.8)',' due to large relaxation change = ',maxval(abs(drelax))
flush(IO_STDOUT)
!$OMP END CRITICAL (write2out)
endif
end if
end associate
@ -545,9 +545,9 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
do i = 1,3; do j = 1,3
do k = 1,3; do l = 1,3
nDef(i,j) = nDef(i,j) - nVect(k)*gDef(i,l)*math_LeviCivita(j,k,l) ! compute the interface mismatch tensor from the jump of deformation gradient
enddo; enddo
end do; end do
nDefNorm = nDefNorm + nDef(i,j)**2.0_pReal ! compute the norm of the mismatch tensor
enddo; enddo
end do; end do
nDefNorm = max(nDefToler,sqrt(nDefNorm)) ! approximation to zero mismatch if mismatch is zero (singularity)
nMis(abs(intFace(1)),iGrain) = nMis(abs(intFace(1)),iGrain) + nDefNorm ! total amount of mismatch experienced by the grain (at all six interfaces)
@ -560,11 +560,11 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
*cosh(prm%c_alpha*nDefNorm) &
*0.5_pReal*nVect(l)*nDef(i,k)/nDefNorm*math_LeviCivita(k,l,j) &
*tanh(nDefNorm/num%xSmoo)
enddo; enddo;enddo; enddo
enddo interfaceLoop
end do; end do;enddo; end do
end do interfaceLoop
enddo grainLoop
end do grainLoop
end associate
@ -594,7 +594,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
gVol(i) = math_det33(fDef(1:3,1:3,i)) ! compute the volume of individual grains
vDiscrep = vDiscrep - gVol(i)/real(nGrain,pReal) ! calculate the difference/dicrepancy between
! the volume of the cluster and the the total volume of grains
enddo
end do
!----------------------------------------------------------------------------------------------
! calculate the stress and penalty due to volume discrepancy
@ -603,7 +603,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
vPen(:,:,i) = -1.0_pReal/real(nGrain,pReal)*num%volDiscrMod*num%volDiscrPow/num%maxVolDiscr* &
sign((abs(vDiscrep)/num%maxVolDiscr)**(num%volDiscrPow - 1.0),vDiscrep)* &
gVol(i)*transpose(math_inv33(fDef(:,:,i)))
enddo
end do
end subroutine volumePenalty
@ -633,9 +633,9 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
nVect = interfaceNormal([iBase,1,1,1],ho,en)
do i = 1,3; do j = 1,3
surfaceCorrection(iBase) = surfaceCorrection(iBase) + invC(i,j)*nVect(i)*nVect(j) ! compute the component of (the inverse of) the stretch in the direction of the normal
enddo; enddo
end do; end do
surfaceCorrection(iBase) = sqrt(surfaceCorrection(iBase))*detF ! get the surface correction factor (area contraction/enlargement)
enddo
end do
end function surfaceCorrection
@ -643,16 +643,16 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
!-------------------------------------------------------------------------------------------------
!> @brief compute the equivalent shear and bulk moduli from the elasticity tensor
!-------------------------------------------------------------------------------------------------
real(pReal) function equivalentMu(grainID,ce)
real(pReal) function equivalentMu(co,ce)
integer, intent(in) :: &
grainID,&
co,&
ce
real(pReal), dimension(6,6) :: C
C = phase_homogenizedC(material_phaseID(grainID,ce),material_phaseEntry(grainID,ce))
C = phase_homogenizedC66(material_phaseID(co,ce),material_phaseEntry(co,ce)) ! damage not included!
equivalentMu = lattice_equivalent_mu(C,'voigt')
end function equivalentMu
@ -690,9 +690,9 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
nVect = interfaceNormal(intFace,ho,en)
forall (i=1:3,j=1:3) &
F(i,j,iGrain) = F(i,j,iGrain) + aVect(i)*nVect(j) ! effective relaxations
enddo
end do
F(1:3,1:3,iGrain) = F(1:3,1:3,iGrain) + avgF ! relaxed deformation gradient
enddo
end do
end associate
@ -727,7 +727,7 @@ module subroutine RGC_results(ho,group)
call results_writeDataset(dst%relaxationrate_avg,group,trim(prm%output(o)), &
'average relaxation rate','m/s')
end select
enddo outputsLoop
end do outputsLoop
end associate
end subroutine RGC_results
@ -756,7 +756,7 @@ pure function relaxationVector(intFace,ho,en)
relaxationVector = stt%relaxationVector((3*iNum-2):(3*iNum),en)
else
relaxationVector = 0.0_pReal
endif
end if
end associate
@ -855,7 +855,7 @@ integer pure function interface4to1(iFace4D, nGDim)
else
interface4to1 = iFace4D(3) + nGDim(2)*(iFace4D(4)-1) &
+ nGDim(2)*nGDim(3)*(iFace4D(2)-1)
endif
end if
case(2)
if ((iFace4D(3) == 0) .or. (iFace4D(3) == nGDim(2))) then
@ -864,7 +864,7 @@ integer pure function interface4to1(iFace4D, nGDim)
interface4to1 = iFace4D(4) + nGDim(3)*(iFace4D(2)-1) &
+ nGDim(3)*nGDim(1)*(iFace4D(3)-1) &
+ (nGDim(1)-1)*nGDim(2)*nGDim(3) ! total # of interfaces normal || e1
endif
end if
case(3)
if ((iFace4D(4) == 0) .or. (iFace4D(4) == nGDim(3))) then
@ -874,7 +874,7 @@ integer pure function interface4to1(iFace4D, nGDim)
+ nGDim(1)*nGDim(2)*(iFace4D(4)-1) &
+ (nGDim(1)-1)*nGDim(2)*nGDim(3) & ! total # of interfaces normal || e1
+ nGDim(1)*(nGDim(2)-1)*nGDim(3) ! total # of interfaces normal || e2
endif
end if
case default
interface4to1 = -1
@ -918,7 +918,7 @@ pure function interface1to4(iFace1D, nGDim)
interface1to4(2) = mod((iFace1D-nIntFace(2)-nIntFace(1)-1),nGDim(1))+1
interface1to4(3) = mod(int(real(iFace1D-nIntFace(2)-nIntFace(1)-1,pReal)/real(nGDim(1),pReal)),nGDim(2))+1
interface1to4(4) = int(real(iFace1D-nIntFace(2)-nIntFace(1)-1,pReal)/real(nGDim(1),pReal)/real(nGDim(2),pReal))+1
endif
end if
end function interface1to4

6
src/homogenization_mechanical_isostrain.f90
View File

@ -17,9 +17,9 @@ module subroutine isostrain_init
ho, &
Nmembers
print'(/,a)', ' <<<+- homogenization:mechanical:isostrain init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:mechanical:isostrain init -+>>>'
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
print'(/,a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
flush(IO_STDOUT)
do ho = 1, size(homogenization_type)
@ -30,7 +30,7 @@ module subroutine isostrain_init
allocate(homogState(ho)%state0(0,Nmembers))
allocate(homogState(ho)%state (0,Nmembers))
enddo
end do
end subroutine isostrain_init

10
src/homogenization_mechanical_pass.f90
View File

@ -17,15 +17,15 @@ module subroutine pass_init
ho, &
Nmembers
print'(/,a)', ' <<<+- homogenization:mechanical:pass init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:mechanical:pass init -+>>>'
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_NONE_ID)
print'(/,a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_NONE_ID)
flush(IO_STDOUT)
do ho = 1, size(homogenization_type)
if(homogenization_type(ho) /= HOMOGENIZATION_NONE_ID) cycle
if (homogenization_type(ho) /= HOMOGENIZATION_NONE_ID) cycle
if(homogenization_Nconstituents(ho) /= 1) &
if (homogenization_Nconstituents(ho) /= 1) &
call IO_error(211,ext_msg='N_constituents (pass)')
Nmembers = count(material_homogenizationID == ho)
@ -33,7 +33,7 @@ module subroutine pass_init
allocate(homogState(ho)%state0(0,Nmembers))
allocate(homogState(ho)%state (0,Nmembers))
enddo
end do
end subroutine pass_init

16
src/homogenization_thermal.f90
View File

@ -44,7 +44,7 @@ module subroutine thermal_init()
integer :: ho
print'(/,a)', ' <<<+- homogenization:thermal init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:thermal init -+>>>'
configHomogenizations => config_material%get('homogenization')
@ -65,9 +65,9 @@ module subroutine thermal_init()
#endif
else
prm%output = emptyStringArray
endif
end if
end associate
enddo
end do
call pass_init()
@ -89,7 +89,7 @@ module subroutine thermal_partition(ce)
dot_T = current(material_homogenizationID(ce))%dot_T(material_homogenizationEntry(ce))
do co = 1, homogenization_Nconstituents(material_homogenizationID(ce))
call phase_thermal_setField(T,dot_T,co,ce)
enddo
end do
end subroutine thermal_partition
@ -108,7 +108,7 @@ module function homogenization_mu_T(ce) result(mu)
mu = phase_mu_T(1,ce)
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
mu = mu + phase_mu_T(co,ce)
enddo
end do
mu = mu / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
@ -129,7 +129,7 @@ module function homogenization_K_T(ce) result(K)
K = phase_K_T(1,ce)
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
K = K + phase_K_T(co,ce)
enddo
end do
K = K / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
@ -150,7 +150,7 @@ module function homogenization_f_T(ce) result(f)
f = phase_f_T(material_phaseID(1,ce),material_phaseEntry(1,ce))
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
f = f + phase_f_T(material_phaseID(co,ce),material_phaseEntry(co,ce))
enddo
end do
f = f/real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
@ -189,7 +189,7 @@ module subroutine thermal_results(ho,group)
case('T')
call results_writeDataset(current(ho)%T,group,'T','temperature','K')
end select
enddo outputsLoop
end do outputsLoop
end associate
end subroutine thermal_results

2
src/homogenization_thermal_pass.f90
View File

@ -8,7 +8,7 @@ contains
module subroutine pass_init()
print'(/,a)', ' <<<+- homogenization:thermal:pass init -+>>>'
print'(/,1x,a)', '<<<+- homogenization:thermal:pass init -+>>>'
end subroutine pass_init

143
src/lattice.f90
View File

@ -219,18 +219,18 @@ module lattice
2, -1, -1, 0, 0, 1, -1, 0, &
-1, 2, -1, 0, -1, 0, 1, 0, &
-1, -1, 2, 0, 1, -1, 0, 0, &
! <-11.0>{11.0}/2nd order prismatic compound systems (plane normal independent of c/a-ratio)
! <-11.0>{11.0}/2. order prismatic compound systems (plane normal independent of c/a-ratio)
-1, 1, 0, 0, 1, 1, -2, 0, &
0, -1, 1, 0, -2, 1, 1, 0, &
1, 0, -1, 0, 1, -2, 1, 0, &
! <-1-1.0>{-11.1}/1st order pyramidal <a> systems (direction independent of c/a-ratio)
! <-1-1.0>{-11.1}/1. order pyramidal <a> systems (direction independent of c/a-ratio)
-1, 2, -1, 0, 1, 0, -1, 1, &
-2, 1, 1, 0, 0, 1, -1, 1, &
-1, -1, 2, 0, -1, 1, 0, 1, &
1, -2, 1, 0, -1, 0, 1, 1, &
2, -1, -1, 0, 0, -1, 1, 1, &
1, 1, -2, 0, 1, -1, 0, 1, &
! <11.3>{-10.1}/1st order pyramidal <c+a> systems (direction independent of c/a-ratio)
! <11.3>{-10.1}/1. order pyramidal <c+a> systems (direction independent of c/a-ratio)
-2, 1, 1, 3, 1, 0, -1, 1, &
-1, -1, 2, 3, 1, 0, -1, 1, &
-1, -1, 2, 3, 0, 1, -1, 1, &
@ -243,7 +243,7 @@ module lattice
-1, 2, -1, 3, 0, -1, 1, 1, &
-1, 2, -1, 3, 1, -1, 0, 1, &
-2, 1, 1, 3, 1, -1, 0, 1, &
! <11.3>{-1-1.2}/2nd order pyramidal <c+a> systems
! <11.3>{-1-1.2}/2. order pyramidal <c+a> systems
-1, -1, 2, 3, 1, 1, -2, 2, &
1, -2, 1, 3, -1, 2, -1, 2, &
2, -1, -1, 3, -2, 1, 1, 2, &
@ -405,11 +405,11 @@ module lattice
contains
!--------------------------------------------------------------------------------------------------
!> @brief Module initialization
!> @brief module initialization
!--------------------------------------------------------------------------------------------------
subroutine lattice_init
print'(/,a)', ' <<<+- lattice init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- lattice init -+>>>'; flush(IO_STDOUT)
call selfTest
@ -417,7 +417,7 @@ end subroutine lattice_init
!--------------------------------------------------------------------------------------------------
!> @brief Characteristic shear for twinning
!> @brief characteristic shear for twinning
!--------------------------------------------------------------------------------------------------
function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(characteristicShear)
@ -491,7 +491,7 @@ end function lattice_characteristicShear_Twin
!--------------------------------------------------------------------------------------------------
!> @brief Rotated elasticity matrices for twinning in 66-vector notation
!> @brief rotated elasticity matrices for twinning in 6x6-matrix notation
!--------------------------------------------------------------------------------------------------
function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
@ -505,6 +505,7 @@ function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
type(rotation) :: R
integer :: i
select case(lattice)
case('cF')
coordinateSystem = buildCoordinateSystem(Ntwin,FCC_NSLIPSYSTEM,FCC_SYSTEMTWIN,&
@ -521,14 +522,14 @@ function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
do i = 1, sum(Ntwin)
call R%fromAxisAngle([coordinateSystem(1:3,2,i),PI],P=1) ! ToDo: Why always 180 deg?
lattice_C66_twin(1:6,1:6,i) = R%rotTensor4sym(C66)
lattice_C66_twin(1:6,1:6,i) = math_3333toVoigt66(R%rotTensor4(math_Voigt66to3333(C66)))
enddo
end function lattice_C66_twin
!--------------------------------------------------------------------------------------------------
!> @brief Rotated elasticity matrices for transformation in 66-vector notation
!> @brief rotated elasticity matrices for transformation in 6x6-matrix notation
!--------------------------------------------------------------------------------------------------
function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
cOverA_trans,a_bcc,a_fcc)
@ -571,23 +572,23 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
call IO_error(137,ext_msg='lattice_C66_trans : '//trim(lattice_target))
endif
do i = 1, 6
do i = 1,6
if (abs(C_target_unrotated66(i,i))<tol_math_check) &
call IO_error(135,el=i,ext_msg='matrix diagonal "el"ement in transformation')
enddo
call buildTransformationSystem(Q,S,Ntrans,cOverA_trans,a_fcc,a_bcc)
do i = 1, sum(Ntrans)
do i = 1,sum(Ntrans)
call R%fromMatrix(Q(1:3,1:3,i))
lattice_C66_trans(1:6,1:6,i) = R%rotTensor4sym(C_target_unrotated66)
lattice_C66_trans(1:6,1:6,i) = math_3333toVoigt66(R%rotTensor4(math_Voigt66to3333(C_target_unrotated66)))
enddo
end function lattice_C66_trans
!--------------------------------------------------------------------------------------------------
!> @brief Non-schmid projections for bcc with up to 6 coefficients
!> @brief non-Schmid projections for bcc with up to 6 coefficients
! Koester et al. 2012, Acta Materialia 60 (2012) 3894–3901, eq. (17)
! Gröger et al. 2008, Acta Materialia 56 (2008) 5412–5425, table 1
!--------------------------------------------------------------------------------------------------
@ -634,7 +635,7 @@ end function lattice_nonSchmidMatrix
!--------------------------------------------------------------------------------------------------
!> @brief Slip-slip interaction matrix
!> @brief slip-slip interaction matrix
!> details only active slip systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
@ -750,22 +751,23 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: &
HEX_INTERACTIONSLIPSLIP = reshape( [&
! basal prism 2. prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a>
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting (forest)
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! | basal
2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
! v
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting (primary)
6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! prism
6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
12,12,12, 11,11,11, 9,10,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
12,12,12, 11,11,11, 10, 9,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
12,12,12, 11,11,11, 10, 9,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, & ! 2. prism
12,12,12, 11,11,11, 10,10, 9, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
20,20,20, 19,19,19, 18,18,18, 16,17,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,16,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,16,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,16,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,16,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, & ! 1. pyr<a>
20,20,20, 19,19,19, 18,18,18, 17,17,17,17,16,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,17,17,16, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
@ -775,7 +777,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,25,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,25,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,25,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,25,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,25,26,26,26,26,26, 35,35,35,35,35,35, & ! 1. pyr<c+a>
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,25,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,25,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,25,26,26, 35,35,35,35,35,35, &
@ -785,7 +787,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 36,37,37,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,36,37,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,36,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, & ! 2. pyr<c+a>
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 &
],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hex (onion peel naming scheme)
@ -882,7 +884,7 @@ end function lattice_interaction_SlipBySlip
!--------------------------------------------------------------------------------------------------
!> @brief Twin-twin interaction matrix
!> @brief twin-twin interaction matrix
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(interactionMatrix)
@ -931,31 +933,32 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
!< 3: other interaction
integer, dimension(HEX_NTWIN,HEX_NTWIN), parameter :: &
HEX_INTERACTIONTWINTWIN = reshape( [&
! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2}
1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! -----> acting
2, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
2, 2, 1, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! v
2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! v <-10.1>{10.2}
2, 2, 2, 2, 1, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! reacting
2, 2, 2, 2, 2, 1, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
6, 6, 6, 6, 6, 6, 4, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 4, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 4, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & ! <11.6>{-1-1.1}
6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 4, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 5, 4, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
12,12,12,12,12,12, 11,11,11,11,11,11, 9,10,10,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10, 9,10,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10, 9,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15, & ! <10.-2>{10.1}
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10, 9,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10,10, 9, 15,15,15,15,15,15, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 16,17,17,17,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,16,17,17,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,16,17,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, & ! <11.-3>{11.2}
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,16,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,16 &
],shape(HEX_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hex
@ -980,7 +983,7 @@ end function lattice_interaction_TwinByTwin
!--------------------------------------------------------------------------------------------------
!> @brief Trans-trans interaction matrix
!> @brief trans-trans interaction matrix
!> details only active trans systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) result(interactionMatrix)
@ -1009,7 +1012,7 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) resu
2,2,2,2,2,2,2,2,2,1,1,1 &
],shape(FCC_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for fcc
if(lattice == 'cF') then
if (lattice == 'cF') then
interactionTypes = FCC_INTERACTIONTRANSTRANS
NtransMax = FCC_NTRANSSYSTEM
else
@ -1022,7 +1025,7 @@ end function lattice_interaction_TransByTrans
!--------------------------------------------------------------------------------------------------
!> @brief Slip-twin interaction matrix
!> @brief slip-twin interaction matrix
!> details only active slip and twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) result(interactionMatrix)
@ -1122,22 +1125,23 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
integer, dimension(HEX_NTWIN,HEX_NSLIP), parameter :: &
HEX_INTERACTIONSLIPTWIN = reshape( [&
! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2}
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting)
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! | basal
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
! v
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip (reacting)
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! prism
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, & ! 2.prism
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, & ! 1. pyr<a>
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
@ -1147,7 +1151,7 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, & ! 1. pyr<c+a>
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
@ -1157,7 +1161,7 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, & ! 2. pyr<c+a>
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24 &
],shape(HEX_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hex
@ -1185,7 +1189,7 @@ end function lattice_interaction_SlipByTwin
!--------------------------------------------------------------------------------------------------
!> @brief Slip-trans interaction matrix
!> @brief slip-trans interaction matrix
!> details only active slip and trans systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) result(interactionMatrix)
@ -1238,7 +1242,7 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice)
!--------------------------------------------------------------------------------------------------
!> @brief Twin-slip interaction matrix
!> @brief twin-slip interaction matrix
!> details only active twin and slip systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) result(interactionMatrix)
@ -1261,31 +1265,32 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) r
integer, dimension(HEX_NSLIP,HEX_NTWIN), parameter :: &
HEX_INTERACTIONTWINSLIP = reshape( [&
! basal prism 2. prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a>
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! ----> slip (acting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! |
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! |
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! v
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! v <-10.1>{10.2}
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! twin (reacting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, & ! <11.6>{-1-1.1}
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, & ! <10.-2>{10.1}
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, & ! <11.-3>{11.2}
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24 &
],shape(HEX_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hex
@ -1410,7 +1415,7 @@ end function lattice_SchmidMatrix_twin
!--------------------------------------------------------------------------------------------------
!> @brief Schmid matrix for twinning
!> @brief Schmid matrix for transformation
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_bcc,a_fcc) result(SchmidMatrix)
@ -1482,7 +1487,7 @@ end function lattice_SchmidMatrix_cleavage
!--------------------------------------------------------------------------------------------------
!> @brief Slip direction of slip systems (|| b)
!> @brief slip direction of slip systems (|| b)
!--------------------------------------------------------------------------------------------------
function lattice_slip_direction(Nslip,lattice,cOverA) result(d)
@ -1500,7 +1505,7 @@ end function lattice_slip_direction
!--------------------------------------------------------------------------------------------------
!> @brief Normal direction of slip systems (|| n)
!> @brief normal direction of slip systems (|| n)
!--------------------------------------------------------------------------------------------------
function lattice_slip_normal(Nslip,lattice,cOverA) result(n)
@ -1518,7 +1523,7 @@ end function lattice_slip_normal
!--------------------------------------------------------------------------------------------------
!> @brief Transverse direction of slip systems (|| t = b x n)
!> @brief transverse direction of slip systems (|| t = b x n)
!--------------------------------------------------------------------------------------------------
function lattice_slip_transverse(Nslip,lattice,cOverA) result(t)
@ -1536,7 +1541,7 @@ end function lattice_slip_transverse
!--------------------------------------------------------------------------------------------------
!> @brief Labels for slip systems
!> @brief labels of slip systems
!> details only active slip systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_labels_slip(Nslip,lattice) result(labels)
@ -1577,7 +1582,7 @@ end function lattice_labels_slip
!--------------------------------------------------------------------------------------------------
!> @brief Return 3x3 tensor with symmetry according to given Bravais lattice
!> @brief return 3x3 tensor with symmetry according to given Bravais lattice
!--------------------------------------------------------------------------------------------------
pure function lattice_symmetrize_33(T,lattice) result(T_sym)
@ -1604,7 +1609,7 @@ end function lattice_symmetrize_33
!--------------------------------------------------------------------------------------------------
!> @brief Return stiffness matrix in 6x6 notation with symmetry according to given Bravais lattice
!> @brief return stiffness matrix in 6x6 notation with symmetry according to given Bravais lattice
!> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962
!--------------------------------------------------------------------------------------------------
pure function lattice_symmetrize_C66(C66,lattice) result(C66_sym)
@ -1650,7 +1655,7 @@ end function lattice_symmetrize_C66
!--------------------------------------------------------------------------------------------------
!> @brief Labels for twin systems
!> @brief labels of twin systems
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_labels_twin(Ntwin,lattice) result(labels)
@ -1688,7 +1693,7 @@ end function lattice_labels_twin
!--------------------------------------------------------------------------------------------------
!> @brief Projection of the transverse direction onto the slip plane
!> @brief projection of the transverse direction onto the slip plane
!> @details: This projection is used to calculate forest hardening for edge dislocations
!--------------------------------------------------------------------------------------------------
function slipProjection_transverse(Nslip,lattice,cOverA) result(projection)
@ -1712,7 +1717,7 @@ end function slipProjection_transverse
!--------------------------------------------------------------------------------------------------
!> @brief Projection of the slip direction onto the slip plane
!> @brief projection of the slip direction onto the slip plane
!> @details: This projection is used to calculate forest hardening for screw dislocations
!--------------------------------------------------------------------------------------------------
function slipProjection_direction(Nslip,lattice,cOverA) result(projection)
@ -1778,7 +1783,7 @@ end function coordinateSystem_slip
!--------------------------------------------------------------------------------------------------
!> @brief Populate reduced interaction matrix
!> @brief populate reduced interaction matrix
!--------------------------------------------------------------------------------------------------
function buildInteraction(reacting_used,acting_used,reacting_max,acting_max,values,matrix)
@ -1821,7 +1826,7 @@ end function buildInteraction
!--------------------------------------------------------------------------------------------------
!> @brief Build a local coordinate system on slip, twin, trans, cleavage systems
!> @brief build a local coordinate system on slip, twin, trans, cleavage systems
!> @details Order: Direction, plane (normal), and common perpendicular
!--------------------------------------------------------------------------------------------------
function buildCoordinateSystem(active,potential,system,lattice,cOverA)
@ -1888,7 +1893,7 @@ end function buildCoordinateSystem
!--------------------------------------------------------------------------------------------------
!> @brief Helper function to define transformation systems
!> @brief helper function to define transformation systems
! Needed to calculate Schmid matrix and rotated stiffness matrices.
! @details: set c/a = 0.0 for fcc -> bcc transformation
! set a_Xcc = 0.0 for fcc -> hex transformation
@ -2072,7 +2077,7 @@ end function getlabels
!--------------------------------------------------------------------------------------------------
!> @brief Equivalent Poisson's ratio (ν)
!> @brief equivalent Poisson's ratio (ν)
!> @details https://doi.org/10.1143/JPSJ.20.635
!--------------------------------------------------------------------------------------------------
function lattice_equivalent_nu(C,assumption) result(nu)
@ -2086,12 +2091,12 @@ function lattice_equivalent_nu(C,assumption) result(nu)
real(pReal), dimension(6,6) :: S
if (IO_lc(assumption) == 'voigt') then
if (IO_lc(assumption) == 'voigt') then
K = (C(1,1)+C(2,2)+C(3,3) +2.0_pReal*(C(1,2)+C(2,3)+C(1,3))) &
/ 9.0_pReal
elseif(IO_lc(assumption) == 'reuss') then
elseif (IO_lc(assumption) == 'reuss') then
call math_invert(S,error,C)
if(error) error stop 'matrix inversion failed'
if (error) error stop 'matrix inversion failed'
K = 1.0_pReal &
/ (S(1,1)+S(2,2)+S(3,3) +2.0_pReal*(S(1,2)+S(2,3)+S(1,3)))
else
@ -2099,13 +2104,13 @@ function lattice_equivalent_nu(C,assumption) result(nu)
endif
mu = lattice_equivalent_mu(C,assumption)
nu = (1.5_pReal*K -mu)/(3.0_pReal*K+mu)
nu = (1.5_pReal*K-mu)/(3.0_pReal*K+mu)
end function lattice_equivalent_nu
!--------------------------------------------------------------------------------------------------
!> @brief Equivalent shear modulus (μ)
!> @brief equivalent shear modulus (μ)
!> @details https://doi.org/10.1143/JPSJ.20.635
!--------------------------------------------------------------------------------------------------
function lattice_equivalent_mu(C,assumption) result(mu)
@ -2118,12 +2123,12 @@ function lattice_equivalent_mu(C,assumption) result(mu)
real(pReal), dimension(6,6) :: S
if (IO_lc(assumption) == 'voigt') then
if (IO_lc(assumption) == 'voigt') then
mu = (1.0_pReal*(C(1,1)+C(2,2)+C(3,3)) -1.0_pReal*(C(1,2)+C(2,3)+C(1,3)) +3.0_pReal*(C(4,4)+C(5,5)+C(6,6))) &
/ 15.0_pReal
elseif(IO_lc(assumption) == 'reuss') then
elseif (IO_lc(assumption) == 'reuss') then
call math_invert(S,error,C)
if(error) error stop 'matrix inversion failed'
if (error) error stop 'matrix inversion failed'
mu = 15.0_pReal &
/ (4.0_pReal*(S(1,1)+S(2,2)+S(3,3)) -4.0_pReal*(S(1,2)+S(2,3)+S(1,3)) +3.0_pReal*(S(4,4)+S(5,5)+S(6,6)))
else
@ -2134,7 +2139,7 @@ end function lattice_equivalent_mu
!--------------------------------------------------------------------------------------------------
!> @brief Check correctness of some lattice functions.
!> @brief check correctness of some lattice functions
!--------------------------------------------------------------------------------------------------
subroutine selfTest
@ -2152,7 +2157,7 @@ subroutine selfTest
system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
CoSy = buildCoordinateSystem([1],[1],system,'cF',0.0_pReal)
if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
if (any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
do i = 1, 10
call random_number(C)
@ -2198,13 +2203,13 @@ subroutine selfTest
C(1,1) = C(1,1) + C(1,2) + 0.1_pReal
C(4,4) = 0.5_pReal * (C(1,1) - C(1,2))
C = lattice_symmetrize_C66(C,'cI')
if(dNeq(C(4,4),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
if(dNeq(C(4,4),lattice_equivalent_mu(C,'reuss'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
if (dNeq(C(4,4),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
if (dNeq(C(4,4),lattice_equivalent_mu(C,'reuss'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
lambda = C(1,2)
if(dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'voigt')), &
if (dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'voigt')), &
lattice_equivalent_nu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_nu/voigt'
if(dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'reuss')), &
if (dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'reuss')), &
lattice_equivalent_nu(C,'reuss'),1.0e-12_pReal)) error stop 'equivalent_nu/reuss'
end subroutine selfTest

31
src/material.f90
View File

@ -26,6 +26,7 @@ module material
type(tRotationContainer), dimension(:), allocatable :: material_O_0
type(tTensorContainer), dimension(:), allocatable :: material_F_i_0
integer, dimension(:), allocatable, public, protected :: &
homogenization_Nconstituents !< number of grains in each homogenization
@ -48,6 +49,7 @@ module material
public :: &
tTensorContainer, &
tRotationContainer, &
material_F_i_0, &
material_O_0, &
material_init
@ -61,11 +63,11 @@ subroutine material_init(restart)
logical, intent(in) :: restart
print'(/,a)', ' <<<+- material init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- material init -+>>>'; flush(IO_STDOUT)
call parse
print*, 'parsed material.yaml'
print'(/,1x,a)', 'parsed material.yaml'
if (.not. restart) then
@ -73,7 +75,7 @@ subroutine material_init(restart)
call results_mapping_phase(material_phaseID,material_phaseEntry,material_name_phase)
call results_mapping_homogenization(material_homogenizationID,material_homogenizationEntry,material_name_homogenization)
call results_closeJobFile
endif
end if
end subroutine material_init
@ -113,7 +115,7 @@ subroutine parse()
do h=1, homogenizations%length
homogenization => homogenizations%get(h)
homogenization_Nconstituents(h) = homogenization%get_asInt('N_constituents')
enddo
end do
homogenization_maxNconstituents = maxval(homogenization_Nconstituents)
allocate(counterPhase(phases%length),source=0)
@ -137,7 +139,7 @@ subroutine parse()
material_homogenizationID(ce) = homogenizations%getIndex(material%get_asString('homogenization'))
counterHomogenization(material_homogenizationID(ce)) = counterHomogenization(material_homogenizationID(ce)) + 1
material_homogenizationEntry(ce) = counterHomogenization(material_homogenizationID(ce))
enddo
end do
frac = 0.0_pReal
do co = 1, constituents%length
@ -151,22 +153,25 @@ subroutine parse()
material_phaseMemberAt(co,ip,el) = counterPhase(material_phaseAt(co,el))
material_phaseEntry(co,ce) = counterPhase(material_phaseAt(co,el))
material_phaseID(co,ce) = material_phaseAt(co,el)
enddo
end do
enddo
end do
if (dNeq(frac,1.0_pReal,1.e-12_pReal)) call IO_error(153,ext_msg='constituent')
enddo
end do
allocate(material_O_0(materials%length))
allocate(material_F_i_0(materials%length))
do ma = 1, materials%length
material => materials%get(ma)
constituents => material%get('constituents')
allocate(material_O_0(ma)%data(constituents%length))
allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
do co = 1, constituents%length
constituent => constituents%get(co)
call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
enddo
enddo
@ -186,15 +191,15 @@ subroutine sanityCheck(materials,homogenizations)
constituents
integer :: m
if(maxval(discretization_materialAt) > materials%length) &
if (maxval(discretization_materialAt) > materials%length) &
call IO_error(155,ext_msg='More materials requested than found in material.yaml')
do m = 1, materials%length
material => materials%get(m)
constituents => material%get('constituents')
homogenization => homogenizations%get(material%get_asString('homogenization'))
if(constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
enddo
if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
end do
end subroutine sanityCheck
@ -215,12 +220,12 @@ function getKeys(dict)
do i=1, dict%length
temp(i) = dict%getKey(i)
l = max(len_trim(temp(i)),l)
enddo
end do
allocate(character(l)::getKeys(dict%length))
do i=1, dict%length
getKeys(i) = trim(temp(i))
enddo
end do
end function getKeys

127
src/math.f90
View File

@ -15,15 +15,15 @@ module math
implicit none
public
#if __INTEL_COMPILER >= 1900
! do not make use associated entities available to other modules
! do not make use of associated entities available to other modules
private :: &
IO, &
config
#endif
real(pReal), parameter :: PI = acos(-1.0_pReal) !< ratio of a circle's circumference to its diameter
real(pReal), parameter :: INDEG = 180.0_pReal/PI !< conversion from radian into degree
real(pReal), parameter :: INRAD = PI/180.0_pReal !< conversion from degree into radian
real(pReal), parameter :: INDEG = 180.0_pReal/PI !< conversion from radian to degree
real(pReal), parameter :: INRAD = PI/180.0_pReal !< conversion from degree to radian
complex(pReal), parameter :: TWOPIIMG = cmplx(0.0_pReal,2.0_pReal*PI) !< Re(0.0), Im(2xPi)
real(pReal), dimension(3,3), parameter :: &
@ -91,7 +91,7 @@ subroutine math_init
class(tNode), pointer :: &
num_generic
print'(/,a)', ' <<<+- math init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- math init -+>>>'; flush(IO_STDOUT)
num_generic => config_numerics%get('generic',defaultVal=emptyDict)
randomSeed = num_generic%get_asInt('random_seed', defaultVal = 0)
@ -109,9 +109,9 @@ subroutine math_init
call random_seed(put = randInit)
call random_number(randTest)
print'(a,i2)', ' size of random seed: ', randSize
print'(a,i0)', ' value of random seed: ', randInit(1)
print'(a,4(/,26x,f17.14),/)', ' start of random sequence: ', randTest
print'(/,a,i2)', ' size of random seed: ', randSize
print'( a,i0)', ' value of random seed: ', randInit(1)
print'( a,4(/,26x,f17.14),/)', ' start of random sequence: ', randTest
call random_seed(put = randInit)
@ -132,19 +132,19 @@ pure recursive subroutine math_sort(a, istart, iend, sortDim)
integer, intent(in),optional :: istart,iend, sortDim
integer :: ipivot,s,e,d
if(present(istart)) then
if (present(istart)) then
s = istart
else
s = lbound(a,2)
endif
if(present(iend)) then
if (present(iend)) then
e = iend
else
e = ubound(a,2)
endif
if(present(sortDim)) then
if (present(sortDim)) then
d = sortDim
else
d = 1
@ -467,7 +467,7 @@ pure function math_inv33(A)
logical :: error
call math_invert33(math_inv33,DetA,error,A)
if(error) math_inv33 = 0.0_pReal
if (error) math_inv33 = 0.0_pReal
end function math_inv33
@ -698,7 +698,7 @@ pure function math_sym33to6(m33,weighted)
integer :: i
if(present(weighted)) then
if (present(weighted)) then
w = merge(NRMMANDEL,1.0_pReal,weighted)
else
w = NRMMANDEL
@ -725,7 +725,7 @@ pure function math_6toSym33(v6,weighted)
integer :: i
if(present(weighted)) then
if (present(weighted)) then
w = merge(INVNRMMANDEL,1.0_pReal,weighted)
else
w = INVNRMMANDEL
@ -802,7 +802,7 @@ pure function math_sym3333to66(m3333,weighted)
integer :: i,j
if(present(weighted)) then
if (present(weighted)) then
w = merge(NRMMANDEL,1.0_pReal,weighted)
else
w = NRMMANDEL
@ -822,7 +822,7 @@ end function math_sym3333to66
!--------------------------------------------------------------------------------------------------
!> @brief convert 66 matrix into symmetric 3x3x3x3 matrix
!> @brief convert 6x6 matrix into symmetric 3x3x3x3 matrix
!> @details Weighted conversion (default) rearranges according to Nye and weights shear
! components according to Mandel. Advisable for matrix operations.
! Unweighted conversion only rearranges order according to Nye
@ -837,7 +837,7 @@ pure function math_66toSym3333(m66,weighted)
integer :: i,j
if(present(weighted)) then
if (present(weighted)) then
w = merge(INVNRMMANDEL,1.0_pReal,weighted)
else
w = INVNRMMANDEL
@ -854,12 +854,13 @@ end function math_66toSym3333
!--------------------------------------------------------------------------------------------------
!> @brief convert 66 Voigt matrix into symmetric 3x3x3x3 matrix
!> @brief convert 6x6 Voigt matrix into symmetric 3x3x3x3 matrix
!--------------------------------------------------------------------------------------------------
pure function math_Voigt66to3333(m66)
real(pReal), dimension(3,3,3,3) :: math_Voigt66to3333
real(pReal), dimension(6,6), intent(in) :: m66 !< 6x6 matrix
integer :: i,j
@ -873,6 +874,31 @@ pure function math_Voigt66to3333(m66)
end function math_Voigt66to3333
!--------------------------------------------------------------------------------------------------
!> @brief convert symmetric 3x3x3x3 matrix into 6x6 Voigt matrix
!--------------------------------------------------------------------------------------------------
pure function math_3333toVoigt66(m3333)
real(pReal), dimension(6,6) :: math_3333toVoigt66
real(pReal), dimension(3,3,3,3), intent(in) :: m3333 !< symmetric 3x3x3x3 matrix (no internal check)
integer :: i,j
#ifndef __INTEL_COMPILER
do concurrent(i=1:6, j=1:6)
math_3333toVoigt66(i,j) = m3333(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
end do
#else
do i=1,6; do j=1,6
math_3333toVoigt66(i,j) = m3333(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
end do; end do
#endif
end function math_3333toVoigt66
!--------------------------------------------------------------------------------------------------
!> @brief draw a random sample from Gauss variable
!--------------------------------------------------------------------------------------------------
@ -958,7 +984,7 @@ subroutine math_eigh33(w,v,m)
v(2,2) + m(2, 3) * w(1), &
(m(1,1) - w(1)) * (m(2,2) - w(1)) - v(3,2)]
norm = norm2(v(1:3, 1))
fallback1: if(norm < threshold) then
fallback1: if (norm < threshold) then
call math_eigh(w,v,error,m)
else fallback1
v(1:3,1) = v(1:3, 1) / norm
@ -966,7 +992,7 @@ subroutine math_eigh33(w,v,m)
v(2,2) + m(2, 3) * w(2), &
(m(1,1) - w(2)) * (m(2,2) - w(2)) - v(3,2)]
norm = norm2(v(1:3, 2))
fallback2: if(norm < threshold) then
fallback2: if (norm < threshold) then
call math_eigh(w,v,error,m)
else fallback2
v(1:3,2) = v(1:3, 2) / norm
@ -1003,7 +1029,7 @@ pure function math_rotationalPart(F) result(R)
I_F = [math_trace33(F), 0.5*(math_trace33(F)**2 - math_trace33(matmul(F,F)))]
x = math_clip(I_C(1)**2 -3.0_pReal*I_C(2),0.0_pReal)**(3.0_pReal/2.0_pReal)
if(dNeq0(x)) then
if (dNeq0(x)) then
Phi = acos(math_clip((I_C(1)**3 -4.5_pReal*I_C(1)*I_C(2) +13.5_pReal*I_C(3))/x,-1.0_pReal,1.0_pReal))
lambda = I_C(1) +(2.0_pReal * sqrt(math_clip(I_C(1)**2-3.0_pReal*I_C(2),0.0_pReal))) &
*cos((Phi-2.0_pReal * PI*[1.0_pReal,2.0_pReal,3.0_pReal])/3.0_pReal)
@ -1065,7 +1091,7 @@ function math_eigvalsh33(m)
- 2.0_pReal/27.0_pReal*I(1)**3.0_pReal &
- I(3) ! different from http://arxiv.org/abs/physics/0610206 (this formulation was in DAMASK)
if(all(abs([P,Q]) < TOL)) then
if (all(abs([P,Q]) < TOL)) then
math_eigvalsh33 = math_eigvalsh(m)
else
rho=sqrt(-3.0_pReal*P**3.0_pReal)/9.0_pReal
@ -1188,7 +1214,7 @@ real(pReal) pure elemental function math_clip(a, left, right)
if (present(left)) math_clip = max(left,math_clip)
if (present(right)) math_clip = min(right,math_clip)
if (present(left) .and. present(right)) then
if(left>right) error stop 'left > right'
if (left>right) error stop 'left > right'
endif
end function math_clip
@ -1234,35 +1260,38 @@ subroutine selfTest
error stop 'math_expand [1,2] by [1,2,3] => [1,2,2,1,1,1]'
call math_sort(sort_in_,1,3,2)
if(any(sort_in_ /= sort_out_)) &
if (any(sort_in_ /= sort_out_)) &
error stop 'math_sort'
if(any(math_range(5) /= range_out_)) &
if (any(math_range(5) /= range_out_)) &
error stop 'math_range'
if(any(dNeq(math_exp33(math_I3,0),math_I3))) &
if (any(dNeq(math_exp33(math_I3,0),math_I3))) &
error stop 'math_exp33(math_I3,1)'
if(any(dNeq(math_exp33(math_I3,128),exp(1.0_pReal)*math_I3))) &
if (any(dNeq(math_exp33(math_I3,128),exp(1.0_pReal)*math_I3))) &
error stop 'math_exp33(math_I3,128)'
call random_number(v9)
if(any(dNeq(math_33to9(math_9to33(v9)),v9))) &
if (any(dNeq(math_33to9(math_9to33(v9)),v9))) &
error stop 'math_33to9/math_9to33'
call random_number(t99)
if(any(dNeq(math_3333to99(math_99to3333(t99)),t99))) &
if (any(dNeq(math_3333to99(math_99to3333(t99)),t99))) &
error stop 'math_3333to99/math_99to3333'
call random_number(v6)
if(any(dNeq(math_sym33to6(math_6toSym33(v6)),v6))) &
if (any(dNeq(math_sym33to6(math_6toSym33(v6)),v6))) &
error stop 'math_sym33to6/math_6toSym33'
call random_number(t66)
if(any(dNeq(math_sym3333to66(math_66toSym3333(t66)),t66,1.0e-15_pReal))) &
if (any(dNeq(math_sym3333to66(math_66toSym3333(t66)),t66,1.0e-15_pReal))) &
error stop 'math_sym3333to66/math_66toSym3333'
if (any(dNeq(math_3333toVoigt66(math_Voigt66to3333(t66)),t66,1.0e-15_pReal))) &
error stop 'math_3333toVoigt66/math_Voigt66to3333'
call random_number(v6)
if(any(dNeq0(math_6toSym33(v6) - math_symmetric33(math_6toSym33(v6))))) &
if (any(dNeq0(math_6toSym33(v6) - math_symmetric33(math_6toSym33(v6))))) &
error stop 'math_symmetric33'
call random_number(v3_1)
@ -1270,34 +1299,34 @@ subroutine selfTest
call random_number(v3_3)
call random_number(v3_4)
if(dNeq(abs(dot_product(math_cross(v3_1-v3_4,v3_2-v3_4),v3_3-v3_4))/6.0, &
if (dNeq(abs(dot_product(math_cross(v3_1-v3_4,v3_2-v3_4),v3_3-v3_4))/6.0, &
math_volTetrahedron(v3_1,v3_2,v3_3,v3_4),tol=1.0e-12_pReal)) &
error stop 'math_volTetrahedron'
call random_number(t33)
if(dNeq(math_det33(math_symmetric33(t33)),math_detSym33(math_symmetric33(t33)),tol=1.0e-12_pReal)) &
if (dNeq(math_det33(math_symmetric33(t33)),math_detSym33(math_symmetric33(t33)),tol=1.0e-12_pReal)) &
error stop 'math_det33/math_detSym33'
if(any(dNeq(t33+transpose(t33),math_mul3333xx33(math_identity4th(),t33+transpose(t33))))) &
if (any(dNeq(t33+transpose(t33),math_mul3333xx33(math_identity4th(),t33+transpose(t33))))) &
error stop 'math_mul3333xx33/math_identity4th'
if(any(dNeq0(math_eye(3),math_inv33(math_I3)))) &
if (any(dNeq0(math_eye(3),math_inv33(math_I3)))) &
error stop 'math_inv33(math_I3)'
do while(abs(math_det33(t33))<1.0e-9_pReal)
call random_number(t33)
enddo
if(any(dNeq0(matmul(t33,math_inv33(t33)) - math_eye(3),tol=1.0e-9_pReal))) &
if (any(dNeq0(matmul(t33,math_inv33(t33)) - math_eye(3),tol=1.0e-9_pReal))) &
error stop 'math_inv33'
call math_invert33(t33_2,det,e,t33)
if(any(dNeq0(matmul(t33,t33_2) - math_eye(3),tol=1.0e-9_pReal)) .or. e) &
if (any(dNeq0(matmul(t33,t33_2) - math_eye(3),tol=1.0e-9_pReal)) .or. e) &
error stop 'math_invert33: T:T^-1 != I'
if(dNeq(det,math_det33(t33),tol=1.0e-12_pReal)) &
if (dNeq(det,math_det33(t33),tol=1.0e-12_pReal)) &
error stop 'math_invert33 (determinant)'
call math_invert(t33_2,e,t33)
if(any(dNeq0(matmul(t33,t33_2) - math_eye(3),tol=1.0e-9_pReal)) .or. e) &
if (any(dNeq0(matmul(t33,t33_2) - math_eye(3),tol=1.0e-9_pReal)) .or. e) &
error stop 'math_invert t33'
do while(math_det33(t33)<1.0e-2_pReal) ! O(det(F)) = 1
@ -1305,7 +1334,7 @@ subroutine selfTest
enddo
t33_2 = math_rotationalPart(transpose(t33))
t33 = math_rotationalPart(t33)
if(any(dNeq0(matmul(t33_2,t33) - math_I3,tol=1.0e-10_pReal))) &
if (any(dNeq0(matmul(t33_2,t33) - math_I3,tol=1.0e-10_pReal))) &
error stop 'math_rotationalPart'
call random_number(r)
@ -1313,33 +1342,33 @@ subroutine selfTest
txx = math_eye(d)
allocate(txx_2(d,d))
call math_invert(txx_2,e,txx)
if(any(dNeq0(txx_2,txx) .or. e)) &
if (any(dNeq0(txx_2,txx) .or. e)) &
error stop 'math_invert(txx)/math_eye'
call math_invert(t99_2,e,t99) ! not sure how likely it is that we get a singular matrix
if(any(dNeq0(matmul(t99_2,t99)-math_eye(9),tol=1.0e-9_pReal)) .or. e) &
if (any(dNeq0(matmul(t99_2,t99)-math_eye(9),tol=1.0e-9_pReal)) .or. e) &
error stop 'math_invert(t99)'
if(any(dNeq(math_clip([4.0_pReal,9.0_pReal],5.0_pReal,6.5_pReal),[5.0_pReal,6.5_pReal]))) &
if (any(dNeq(math_clip([4.0_pReal,9.0_pReal],5.0_pReal,6.5_pReal),[5.0_pReal,6.5_pReal]))) &
error stop 'math_clip'
if(math_factorial(10) /= 3628800) &
if (math_factorial(10) /= 3628800) &
error stop 'math_factorial'
if(math_binomial(49,6) /= 13983816) &
if (math_binomial(49,6) /= 13983816) &
error stop 'math_binomial'
if(math_multinomial([1,2,3,4]) /= 12600) &
if (math_multinomial([1,2,3,4]) /= 12600) &
error stop 'math_multinomial'
ijk = cshift([1,2,3],int(r*1.0e2_pReal))
if(dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),+1.0_pReal)) &
if (dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),+1.0_pReal)) &
error stop 'math_LeviCivita(even)'
ijk = cshift([3,2,1],int(r*2.0e2_pReal))
if(dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),-1.0_pReal)) &
if (dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),-1.0_pReal)) &
error stop 'math_LeviCivita(odd)'
ijk = cshift([2,2,1],int(r*2.0e2_pReal))
if(dNeq0(math_LeviCivita(ijk(1),ijk(2),ijk(3)))) &
if (dNeq0(math_LeviCivita(ijk(1),ijk(2),ijk(3)))) &
error stop 'math_LeviCivita'
end subroutine selfTest

88
src/mesh/DAMASK_mesh.f90
View File

@ -86,7 +86,7 @@ program DAMASK_mesh
!--------------------------------------------------------------------------------------------------
! init DAMASK (all modules)
call CPFEM_initAll
print'(/,a)', ' <<<+- DAMASK_mesh init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- DAMASK_mesh init -+>>>'; flush(IO_STDOUT)
!---------------------------------------------------------------------
! reading field information from numerics file and do sanity checks
@ -115,16 +115,16 @@ program DAMASK_mesh
case('$Loadcase')
N_def = N_def + 1
end select
enddo ! count all identifiers to allocate memory and do sanity check
enddo
end do ! count all identifiers to allocate memory and do sanity check
end do
if(N_def < 1) call IO_error(error_ID = 837)
if (N_def < 1) call IO_error(error_ID = 837)
allocate(loadCases(N_def))
do i = 1, size(loadCases)
allocate(loadCases(i)%fieldBC(1))
loadCases(i)%fieldBC(1)%ID = FIELD_MECH_ID
enddo
end do
do i = 1, size(loadCases)
loadCases(i)%fieldBC(1)%nComponents = dimPlex !< X, Y (, Z) displacements
@ -138,12 +138,12 @@ program DAMASK_mesh
case (3)
loadCases(i)%fieldBC(1)%componentBC(component)%ID = COMPONENT_MECH_Z_ID
end select
enddo
end do
do component = 1, loadCases(i)%fieldBC(1)%nComponents
allocate(loadCases(i)%fieldBC(1)%componentBC(component)%Value(mesh_Nboundaries), source = 0.0_pReal)
allocate(loadCases(i)%fieldBC(1)%componentBC(component)%Mask (mesh_Nboundaries), source = .false.)
enddo
enddo
end do
end do
!--------------------------------------------------------------------------------------------------
! reading the load case and assign values to the allocated data structure
@ -163,7 +163,7 @@ program DAMASK_mesh
currentFaceSet = -1
do faceSet = 1, mesh_Nboundaries
if (mesh_boundaries(faceSet) == currentFace) currentFaceSet = faceSet
enddo
end do
if (currentFaceSet < 0) call IO_error(error_ID = 837, ext_msg = 'invalid BC')
case('t')
loadCases(currentLoadCase)%time = IO_floatValue(line,chunkPos,i+1)
@ -192,11 +192,11 @@ program DAMASK_mesh
.true.
loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Value(currentFaceSet) = &
IO_floatValue(line,chunkPos,i+1)
endif
enddo
end if
end do
end select
enddo
enddo
end do
end do
!--------------------------------------------------------------------------------------------------
! consistency checks and output of load case
@ -204,28 +204,28 @@ program DAMASK_mesh
errorID = 0
checkLoadcases: do currentLoadCase = 1, size(loadCases)
write (loadcase_string, '(i0)' ) currentLoadCase
print'(a,i0)', ' load case: ', currentLoadCase
print'(/,1x,a,i0)', 'load case: ', currentLoadCase
if (.not. loadCases(currentLoadCase)%followFormerTrajectory) &
print'(a)', ' drop guessing along trajectory'
print'(a)', ' Field '//trim(FIELD_MECH_label)
print'(2x,a)', 'drop guessing along trajectory'
print'(2x,a)', 'Field '//trim(FIELD_MECH_label)
do faceSet = 1, mesh_Nboundaries
do component = 1, loadCases(currentLoadCase)%fieldBC(1)%nComponents
if (loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Mask(faceSet)) &
print'(a,i2,a,i2,a,f12.7)', ' Face ', mesh_boundaries(faceSet), &
' Component ', component, &
' Value ', loadCases(currentLoadCase)%fieldBC(1)% &
componentBC(component)%Value(faceSet)
enddo
enddo
print'(a,f12.6)', ' time: ', loadCases(currentLoadCase)%time
print'(a,i2,a,i2,a,f12.7)', &
' Face ', mesh_boundaries(faceSet), &
' Component ', component, &
' Value ', loadCases(currentLoadCase)%fieldBC(1)%componentBC(component)%Value(faceSet)
end do
end do
print'(2x,a,f12.6)', 'time: ', loadCases(currentLoadCase)%time
if (loadCases(currentLoadCase)%incs < 1) errorID = 835 ! non-positive incs count
print'(a,i5)', ' increments: ', loadCases(currentLoadCase)%incs
print'(2x,a,i5)', 'increments: ', loadCases(currentLoadCase)%incs
if (loadCases(currentLoadCase)%outputfrequency < 1) errorID = 836 ! non-positive result frequency
print'(a,i5)', ' output frequency: ', &
print'(2x,a,i5)', 'output frequency: ', &
loadCases(currentLoadCase)%outputfrequency
if (errorID > 0) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message
enddo checkLoadcases
end do checkLoadcases
!--------------------------------------------------------------------------------------------------
! doing initialization depending on active solvers
@ -235,9 +235,9 @@ program DAMASK_mesh
if (worldrank == 0) then
open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file
endif
end if
print'(/,a)', ' ... writing initial configuration to file ........................'
print'(/,1x,a)', '... writing initial configuration to file .................................'
flush(IO_STDOUT)
call CPFEM_results(0,0.0_pReal)
@ -262,7 +262,7 @@ program DAMASK_mesh
!--------------------------------------------------------------------------------------------------
! report begin of new step
print'(/,a)', ' ###########################################################################'
print'(/,1x,a)', '###########################################################################'
print'(1x,a,es12.5,6(a,i0))',&
'Time', time, &
's: Increment ', inc, '/', loadCases(currentLoadCase)%incs,&
@ -281,60 +281,60 @@ program DAMASK_mesh
stagIterate = .true.
do while (stagIterate)
solres(1) = FEM_mechanical_solution(incInfo,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(1))
if(.not. solres(1)%converged) exit
if (.not. solres(1)%converged) exit
stagIter = stagIter + 1
stagIterate = stagIter < stagItMax &
.and. all(solres(:)%converged) &
.and. .not. all(solres(:)%stagConverged) ! stationary with respect to staggered iteration
enddo
end do
! check solution
cutBack = .False.
if(.not. all(solres(:)%converged .and. solres(:)%stagConverged)) then ! no solution found
if (.not. all(solres(:)%converged .and. solres(:)%stagConverged)) then ! no solution found
if (cutBackLevel < maxCutBack) then ! do cut back
cutBack = .True.
stepFraction = (stepFraction - 1) * subStepFactor ! adjust to new denominator
cutBackLevel = cutBackLevel + 1
time = time - timeinc ! rewind time
timeinc = timeinc/2.0_pReal
print'(/,a)', ' cutting back'
print'(/,1x,a)', 'cutting back'
else ! default behavior, exit if spectral solver does not converge
if (worldrank == 0) close(statUnit)
call IO_error(950)
endif
end if
else
guess = .true. ! start guessing after first converged (sub)inc
timeIncOld = timeinc
endif
end if
if (.not. cutBack .and. worldrank == 0) &
write(statUnit,*) totalIncsCounter, time, cutBackLevel, &
solres%converged, solres%iterationsNeeded ! write statistics about accepted solution
enddo subStepLooping
end do subStepLooping
cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc
if (all(solres(:)%converged)) then
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' converged'
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' converged'
else
print'(/,a,i0,a)', ' increment ', totalIncsCounter, ' NOT converged'
endif; flush(IO_STDOUT)
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
end if; flush(IO_STDOUT)
if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0) then ! at output frequency
print'(/,a)', ' ... writing results to file ......................................'
print'(/,1x,a)', '... writing results to file ...............................................'
call FEM_mechanical_updateCoords
call CPFEM_results(totalIncsCounter,time)
endif
end if
enddo incLooping
end do incLooping
enddo loadCaseLooping
end do loadCaseLooping
!--------------------------------------------------------------------------------------------------
! report summary of whole calculation
print'(/,a)', ' ###########################################################################'
print'(/,1x,a)', '###########################################################################'
if (worldrank == 0) close(statUnit)
call quit(0) ! no complains ;)

6
src/mesh/FEM_quadrature.f90
View File

@ -41,10 +41,10 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine FEM_quadrature_init()
print'(/,a)', ' <<<+- FEM_quadrature init -+>>>'; flush(6)
print'(/,1x,a)', '<<<+- FEM_quadrature init -+>>>'; flush(6)
print*, 'L. Zhang et al., Journal of Computational Mathematics 27(1):89-96, 2009'
print*, 'https://www.jstor.org/stable/43693493'
print'(/,1x,a)', 'L. Zhang et al., Journal of Computational Mathematics 27(1):89-96, 2009'
print'( 1x,a)', 'https://www.jstor.org/stable/43693493'
!--------------------------------------------------------------------------------------------------
! 2D linear

11
src/mesh/FEM_utilities.f90
View File

@ -96,7 +96,7 @@ subroutine FEM_utilities_init
logical :: debugPETSc !< use some in debug defined options for more verbose PETSc solution
print'(/,a)', ' <<<+- FEM_utilities init -+>>>'
print'(/,1x,a)', '<<<+- FEM_utilities init -+>>>'
num_mesh => config_numerics%get('mesh',defaultVal=emptyDict)
@ -111,10 +111,10 @@ subroutine FEM_utilities_init
debug_mesh => config_debug%get('mesh',defaultVal=emptyList)
debugPETSc = debug_mesh%contains('PETSc')
if(debugPETSc) print'(3(/,a),/)', &
' Initializing PETSc with debug options: ', &
if(debugPETSc) print'(3(/,1x,a),/)', &
'Initializing PETSc with debug options: ', &
trim(PETScDebug), &
' add more using the "PETSc_options" keyword in numerics.yaml'
'add more using the "PETSc_options" keyword in numerics.yaml'
flush(IO_STDOUT)
call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
CHKERRQ(ierr)
@ -149,8 +149,7 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
PetscErrorCode :: ierr
print'(/,a)', ' ... evaluating constitutive response ......................................'
print'(/,1x,a)', '... evaluating constitutive response ......................................'
call homogenization_mechanical_response(timeinc,[1,mesh_maxNips],[1,mesh_NcpElems]) ! calculate P field
if (.not. terminallyIll) &

17
src/mesh/discretization_mesh.f90
View File

@ -51,7 +51,7 @@ module discretization_mesh
real(pReal), pointer, dimension(:) :: &
mesh_node0_temp
real(pReal), dimension(:,:,:), allocatable :: &
mesh_ipCoordinates !< IP x,y,z coordinates (after deformation!)
@ -88,7 +88,7 @@ subroutine discretization_mesh_init(restart)
integer :: p_i !< integration order (quadrature rule)
type(tvec) :: coords_node0
print'(/,a)', ' <<<+- discretization_mesh init -+>>>'
print'(/,1x,a)', '<<<+- discretization_mesh init -+>>>'
!--------------------------------------------------------------------------------
! read numerics parameter
@ -106,6 +106,7 @@ subroutine discretization_mesh_init(restart)
CHKERRQ(ierr)
call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr)
CHKERRQ(ierr)
print'()'
call DMView(globalMesh, PETSC_VIEWER_STDOUT_WORLD,ierr)
CHKERRQ(ierr)
@ -173,7 +174,7 @@ subroutine discretization_mesh_init(restart)
reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]), &
mesh_node0)
call writeGeometry(reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]),mesh_node0)
call writeGeometry(reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]),mesh_node0)
end subroutine discretization_mesh_init
@ -249,18 +250,18 @@ subroutine writeGeometry(coordinates_points,coordinates_nodes)
real(pReal), dimension(:,:), intent(in) :: &
coordinates_nodes, &
coordinates_points
call results_openJobFile
call results_closeGroup(results_addGroup('geometry'))
call results_writeDataset(coordinates_nodes,'geometry','x_n', &
'initial coordinates of the nodes','m')
call results_writeDataset(coordinates_points,'geometry','x_p', &
'initial coordinates of the materialpoints (cell centers)','m')
call results_closeJobFile
end subroutine writeGeometry
end module discretization_mesh

26
src/mesh/mesh_mech_FEM.f90
View File

@ -48,9 +48,9 @@ module mesh_mechanical_FEM
real(pReal) :: &
eps_struct_atol, & !< absolute tolerance for mechanical equilibrium
eps_struct_rtol !< relative tolerance for mechanical equilibrium
end type tNumerics
end type tNumerics
type(tNumerics), private :: num
type(tNumerics), private :: num
!--------------------------------------------------------------------------------------------------
! PETSc data
SNES :: mechanical_snes
@ -112,8 +112,8 @@ subroutine FEM_mechanical_init(fieldBC)
real(pReal), dimension(3,3) :: devNull
class(tNode), pointer :: &
num_mesh
print'(/,a)', ' <<<+- FEM_mech init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- FEM_mech init -+>>>'; flush(IO_STDOUT)
!-----------------------------------------------------------------------------
! read numerical parametes and do sanity checks
@ -123,7 +123,7 @@ subroutine FEM_mechanical_init(fieldBC)
num%BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
num%eps_struct_atol = num_mesh%get_asFloat('eps_struct_atol', defaultVal = 1.0e-10_pReal)
num%eps_struct_rtol = num_mesh%get_asFloat('eps_struct_rtol', defaultVal = 1.0e-4_pReal)
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax')
if (num%eps_struct_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_struct_rtol')
if (num%eps_struct_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_struct_atol')
@ -302,7 +302,7 @@ type(tSolutionState) function FEM_mechanical_solution( &
CHKERRQ(ierr)
endif
print'(/,a)', ' ==========================================================================='
print'(/,1x,a)', '==========================================================================='
flush(IO_STDOUT)
end function FEM_mechanical_solution
@ -362,7 +362,7 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,ierr)
!--------------------------------------------------------------------------------------------------
! evaluate field derivatives
do cell = cellStart, cellEnd-1 !< loop over all elements
call PetscSectionGetNumFields(section,numFields,ierr)
CHKERRQ(ierr)
call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element
@ -663,8 +663,8 @@ subroutine FEM_mechanical_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reaso
print'(/,1x,a,a,i0,a,i0,f0.3)', trim(incInfo), &
' @ Iteration ',PETScIter,' mechanical residual norm = ', &
int(fnorm/divTol),fnorm/divTol-int(fnorm/divTol)
print'(/,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
' Piola--Kirchhoff stress / MPa =',transpose(P_av)*1.e-6_pReal
print'(/,1x,a,/,2(3(2x,f12.4,1x)/),3(2x,f12.4,1x))', &
'Piola--Kirchhoff stress / MPa =',transpose(P_av)*1.e-6_pReal
flush(IO_STDOUT)
end subroutine FEM_mechanical_converged
@ -679,7 +679,7 @@ subroutine FEM_mechanical_updateCoords()
nodeCoords_linear !< nodal coordinates (dimPlex*Nnodes)
real(pReal), pointer, dimension(:,:) :: &
nodeCoords !< nodal coordinates (3,Nnodes)
real(pReal), pointer, dimension(:,:,:) :: &
real(pReal), pointer, dimension(:,:,:) :: &
ipCoords !< ip coordinates (3,nQuadrature,mesh_NcpElems)
integer :: &
@ -720,7 +720,7 @@ subroutine FEM_mechanical_updateCoords()
call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr)
call PetscDSGetTabulation(mechQuad,0,basisField,basisFieldDer,ierr); CHKERRQ(ierr)
allocate(ipCoords(3,nQuadrature,mesh_NcpElems),source=0.0_pReal)
do c=cellStart,cellEnd-1
do c=cellStart,cellEnd-1
qOffset=0
call DMPlexVecGetClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr) !< get nodal coordinates of each element
do qPt=0,nQuadrature-1
@ -737,8 +737,8 @@ subroutine FEM_mechanical_updateCoords()
enddo
enddo
enddo
call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr)
end do
call DMPlexVecRestoreClosure(dm_local,section,x_local,c,x_scal,ierr); CHKERRQ(ierr)
end do
call discretization_setIPcoords(reshape(ipCoords,[3,mesh_NcpElems*nQuadrature]))
call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)

10
src/parallelization.f90
View File

@ -76,11 +76,11 @@ subroutine parallelization_init
call MPI_Comm_rank(MPI_COMM_WORLD,worldrank,err)
if (err /= 0) error stop 'Could not determine worldrank'
if (worldrank == 0) print'(/,a)', ' <<<+- parallelization init -+>>>'
if (worldrank == 0) print'(/,1x,a)', '<<<+- parallelization init -+>>>'
call MPI_Comm_size(MPI_COMM_WORLD,worldsize,err)
if (err /= 0) error stop 'Could not determine worldsize'
if (worldrank == 0) print'(a,i3)', ' MPI processes: ',worldsize
if (worldrank == 0) print'(/,1x,a,i3)', 'MPI processes: ',worldsize
call MPI_Type_size(MPI_INTEGER,typeSize,err)
if (err /= 0) error stop 'Could not determine MPI integer size'
@ -97,16 +97,16 @@ subroutine parallelization_init
!$ call get_environment_variable(name='OMP_NUM_THREADS',value=NumThreadsString,STATUS=got_env)
!$ if(got_env /= 0) then
!$ print*, 'Could not get $OMP_NUM_THREADS, using default'
!$ print'(1x,a)', 'Could not get $OMP_NUM_THREADS, using default'
!$ OMP_NUM_THREADS = 4_pI32
!$ else
!$ read(NumThreadsString,'(i6)') OMP_NUM_THREADS
!$ if (OMP_NUM_THREADS < 1_pI32) then
!$ print*, 'Invalid OMP_NUM_THREADS: "'//trim(NumThreadsString)//'", using default'
!$ print'(1x,a)', 'Invalid OMP_NUM_THREADS: "'//trim(NumThreadsString)//'", using default'
!$ OMP_NUM_THREADS = 4_pI32
!$ endif
!$ endif
!$ print'(a,i2)', ' OMP_NUM_THREADS: ',OMP_NUM_THREADS
!$ print'(1x,a,1x,i2)', 'OMP_NUM_THREADS:',OMP_NUM_THREADS
!$ call omp_set_num_threads(OMP_NUM_THREADS)
end subroutine parallelization_init

69
src/phase.f90
View File

@ -5,6 +5,7 @@
!--------------------------------------------------------------------------------------------------
module phase
use prec
use constants
use math
use rotations
use IO
@ -230,15 +231,15 @@ module phase
end function phase_mechanical_constitutive
!ToDo: Merge all the stiffness functions
module function phase_homogenizedC(ph,en) result(C)
module function phase_homogenizedC66(ph,en) result(C)
integer, intent(in) :: ph, en
real(pReal), dimension(6,6) :: C
end function phase_homogenizedC
module function phase_damage_C(C_homogenized,ph,en) result(C)
real(pReal), dimension(3,3,3,3), intent(in) :: C_homogenized
integer, intent(in) :: ph,en
real(pReal), dimension(3,3,3,3) :: C
end function phase_damage_C
end function phase_homogenizedC66
module function phase_damage_C66(C66,ph,en) result(C66_degraded)
real(pReal), dimension(6,6), intent(in) :: C66
integer, intent(in) :: ph,en
real(pReal), dimension(6,6) :: C66_degraded
end function phase_damage_C66
module function phase_f_phi(phi,co,ce) result(f)
integer, intent(in) :: ce,co
@ -299,7 +300,7 @@ module phase
public :: &
phase_init, &
phase_homogenizedC, &
phase_homogenizedC66, &
phase_f_phi, &
phase_f_T, &
phase_K_phi, &
@ -343,7 +344,7 @@ subroutine phase_init
phase
print'(/,a)', ' <<<+- phase init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase init -+>>>'; flush(IO_STDOUT)
debug_constitutive => config_debug%get('phase', defaultVal=emptyList)
debugConstitutive%basic = debug_constitutive%contains('basic')
@ -371,20 +372,20 @@ subroutine phase_init
phase_cOverA(ph) = phase%get_asFloat('c/a')
phase_rho(ph) = phase%get_asFloat('rho',defaultVal=0.0_pReal)
allocate(phase_O_0(ph)%data(count(material_phaseID==ph)))
enddo
end do
do ce = 1, size(material_phaseID,2)
ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
ph = material_phaseID(co,ce)
phase_O_0(ph)%data(material_phaseEntry(co,ce)) = material_O_0(ma)%data(co)
enddo
enddo
end do
end do
allocate(phase_O(phases%length))
do ph = 1,phases%length
phase_O(ph)%data = phase_O_0(ph)%data
enddo
end do
call mechanical_init(phases)
call damage_init
@ -471,7 +472,7 @@ subroutine phase_results()
call mechanical_results(group,ph)
call damage_results(group,ph)
enddo
end do
end subroutine phase_results
@ -495,7 +496,7 @@ subroutine crystallite_init()
phases
print'(/,a)', ' <<<+- crystallite init -+>>>'
print'(/,1x,a)', '<<<+- crystallite init -+>>>'
cMax = homogenization_maxNconstituents
iMax = discretization_nIPs
@ -515,28 +516,28 @@ subroutine crystallite_init()
num%nState = num_crystallite%get_asInt ('nState', defaultVal=20)
num%nStress = num_crystallite%get_asInt ('nStress', defaultVal=40)
if(num%subStepMinCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepMinCryst')
if(num%subStepSizeCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeCryst')
if(num%stepIncreaseCryst <= 0.0_pReal) call IO_error(301,ext_msg='stepIncreaseCryst')
if (num%subStepMinCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepMinCryst')
if (num%subStepSizeCryst <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeCryst')
if (num%stepIncreaseCryst <= 0.0_pReal) call IO_error(301,ext_msg='stepIncreaseCryst')
if(num%subStepSizeLp <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLp')
if(num%subStepSizeLi <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLi')
if (num%subStepSizeLp <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLp')
if (num%subStepSizeLi <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLi')
if(num%rtol_crystalliteState <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteState')
if(num%rtol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteStress')
if(num%atol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='atol_crystalliteStress')
if (num%rtol_crystalliteState <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteState')
if (num%rtol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteStress')
if (num%atol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='atol_crystalliteStress')
if(num%iJacoLpresiduum < 1) call IO_error(301,ext_msg='iJacoLpresiduum')
if (num%iJacoLpresiduum < 1) call IO_error(301,ext_msg='iJacoLpresiduum')
if(num%nState < 1) call IO_error(301,ext_msg='nState')
if(num%nStress< 1) call IO_error(301,ext_msg='nStress')
if (num%nState < 1) call IO_error(301,ext_msg='nState')
if (num%nStress< 1) call IO_error(301,ext_msg='nStress')
phases => config_material%get('phase')
print'(a42,1x,i10)', ' # of elements: ', eMax
print'(a42,1x,i10)', ' # of integration points/element: ', iMax
print'(a42,1x,i10)', 'max # of constituents/integration point: ', cMax
print'(/,a42,1x,i10)', ' # of elements: ', eMax
print'( a42,1x,i10)', ' # of integration points/element: ', iMax
print'( a42,1x,i10)', 'max # of constituents/integration point: ', cMax
flush(IO_STDOUT)
@ -547,9 +548,9 @@ subroutine crystallite_init()
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
call crystallite_orientations(co,ip,el)
call plastic_dependentState(co,ip,el) ! update dependent state variables to be consistent with basic states
enddo
enddo
enddo
end do
end do
end do
!$OMP END PARALLEL DO
@ -642,7 +643,7 @@ subroutine phase_restartWrite(fileHandle)
call HDF5_closeGroup(groupHandle(2))
enddo
end do
call HDF5_closeGroup(groupHandle(1))
@ -670,7 +671,7 @@ subroutine phase_restartRead(fileHandle)
call HDF5_closeGroup(groupHandle(2))
enddo
end do
call HDF5_closeGroup(groupHandle(1))

56
src/phase_damage.f90
View File

@ -83,7 +83,7 @@ module subroutine damage_init
source
logical:: damage_active
print'(/,a)', ' <<<+- phase:damage init -+>>>'
print'(/,1x,a)', '<<<+- phase:damage init -+>>>'
phases => config_material%get('phase')
@ -108,16 +108,16 @@ module subroutine damage_init
param(ph)%D(1,1) = source%get_asFloat('D_11')
if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%D(3,3) = source%get_asFloat('D_33')
param(ph)%D = lattice_symmetrize_33(param(ph)%D,phase_lattice(ph))
endif
end if
enddo
end do
allocate(phase_damage(phases%length), source = DAMAGE_UNDEFINED_ID)
if (damage_active) then
where(isobrittle_init() ) phase_damage = DAMAGE_ISOBRITTLE_ID
where(anisobrittle_init()) phase_damage = DAMAGE_ANISOBRITTLE_ID
endif
end if
phase_damage_maxSizeDotState = maxval(damageState%sizeDotState)
@ -139,6 +139,7 @@ module function phase_damage_constitutive(Delta_t,co,ip,el) result(converged_)
integer :: &
ph, en
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
@ -150,20 +151,21 @@ end function phase_damage_constitutive
!--------------------------------------------------------------------------------------------------
!> @brief returns the degraded/modified elasticity matrix
!--------------------------------------------------------------------------------------------------
module function phase_damage_C(C_homogenized,ph,en) result(C)
module function phase_damage_C66(C66,ph,en) result(C66_degraded)
real(pReal), dimension(6,6), intent(in) :: C66
integer, intent(in) :: ph,en
real(pReal), dimension(6,6) :: C66_degraded
real(pReal), dimension(3,3,3,3), intent(in) :: C_homogenized
integer, intent(in) :: ph,en
real(pReal), dimension(3,3,3,3) :: C
damageType: select case (phase_damage(ph))
case (DAMAGE_ISOBRITTLE_ID) damageType
C = C_homogenized * damage_phi(ph,en)**2
C66_degraded = C66 * damage_phi(ph,en)**2
case default damageType
C = C_homogenized
C66_degraded = C66
end select damageType
end function phase_damage_C
end function phase_damage_C66
!--------------------------------------------------------------------------------------------------
@ -181,7 +183,7 @@ module subroutine damage_restore(ce)
if (damageState(material_phaseID(co,ce))%sizeState > 0) &
damageState(material_phaseID(co,ce))%state( :,material_phaseEntry(co,ce)) = &
damageState(material_phaseID(co,ce))%state0(:,material_phaseEntry(co,ce))
enddo
end do
end subroutine damage_restore
@ -242,11 +244,11 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
if (damageState(ph)%sizeState == 0) then
broken = .false.
return
endif
end if
converged_ = .true.
broken = phase_damage_collectDotState(ph,en)
if(broken) return
if (broken) return
size_so = damageState(ph)%sizeDotState
damageState(ph)%state(1:size_so,en) = damageState(ph)%state0 (1:size_so,en) &
@ -255,11 +257,11 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
iteration: do NiterationState = 1, num%nState
if(nIterationState > 1) source_dotState(1:size_so,2) = source_dotState(1:size_so,1)
if (nIterationState > 1) source_dotState(1:size_so,2) = source_dotState(1:size_so,1)
source_dotState(1:size_so,1) = damageState(ph)%dotState(:,en)
broken = phase_damage_collectDotState(ph,en)
if(broken) exit iteration
if (broken) exit iteration
zeta = damper(damageState(ph)%dotState(:,en),source_dotState(1:size_so,1),source_dotState(1:size_so,2))
@ -274,12 +276,12 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
damageState(ph)%atol(1:size_so))
if(converged_) then
if (converged_) then
broken = phase_damage_deltaState(mechanical_F_e(ph,en),ph,en)
exit iteration
endif
end if
enddo iteration
end do iteration
broken = broken .or. .not. converged_
@ -302,7 +304,7 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
damper = 0.75_pReal + 0.25_pReal * tanh(2.0_pReal + 4.0_pReal * dot_prod12 / dot_prod22)
else
damper = 1.0_pReal
endif
end if
end function damper
@ -358,7 +360,7 @@ function phase_damage_collectDotState(ph,en) result(broken)
broken = broken .or. any(IEEE_is_NaN(damageState(ph)%dotState(:,en)))
endif
end if
end function phase_damage_collectDotState
@ -385,7 +387,7 @@ module function phase_K_phi(co,ce) result(K)
integer, intent(in) :: co, ce
real(pReal), dimension(3,3) :: K
real(pReal), parameter :: l = 1.0_pReal
K = crystallite_push33ToRef(co,ce,param(material_phaseID(co,ce))%D) &
* l**2.0_pReal
@ -417,14 +419,14 @@ function phase_damage_deltaState(Fe, ph, en) result(broken)
sourceType: select case (phase_damage(ph))
case (DAMAGE_ISOBRITTLE_ID) sourceType
call isobrittle_deltaState(phase_homogenizedC(ph,en), Fe, ph,en)
call isobrittle_deltaState(phase_homogenizedC66(ph,en), Fe, ph,en)
broken = any(IEEE_is_NaN(damageState(ph)%deltaState(:,en)))
if(.not. broken) then
if (.not. broken) then
myOffset = damageState(ph)%offsetDeltaState
mySize = damageState(ph)%sizeDeltaState
damageState(ph)%state(myOffset + 1: myOffset + mySize,en) = &
damageState(ph)%state(myOffset + 1: myOffset + mySize,en) + damageState(ph)%deltaState(1:mySize,en)
endif
end if
end select sourceType
@ -454,7 +456,7 @@ function source_active(source_label) result(active_source)
sources => phase%get('damage',defaultVal=emptyList)
src => sources%get(1)
active_source(ph) = src%get_asString('type',defaultVal = 'x') == source_label
enddo
end do
end function source_active
@ -497,7 +499,7 @@ module subroutine damage_forward()
do ph = 1, size(damageState)
if (damageState(ph)%sizeState > 0) &
damageState(ph)%state0 = damageState(ph)%state
enddo
end do
end subroutine damage_forward

26
src/phase_damage_anisobrittle.f90
View File

@ -46,10 +46,10 @@ module function anisobrittle_init() result(mySources)
mySources = source_active('anisobrittle')
if(count(mySources) == 0) return
if (count(mySources) == 0) return
print'(/,a)', ' <<<+- phase:damage:anisobrittle init -+>>>'
print'(a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:damage:anisobrittle init -+>>>'
print'(/,a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -57,7 +57,7 @@ module function anisobrittle_init() result(mySources)
do ph = 1, phases%length
if(mySources(ph)) then
if (mySources(ph)) then
phase => phases%get(ph)
sources => phase%get('damage')
@ -94,14 +94,14 @@ module function anisobrittle_init() result(mySources)
Nmembers = count(material_phaseID==ph)
call phase_allocateState(damageState(ph),Nmembers,1,1,0)
damageState(ph)%atol = src%get_asFloat('atol_phi',defaultVal=1.0e-9_pReal)
if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' atol_phi'
if (any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' atol_phi'
end associate
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_anisoBrittle)')
endif
end if
enddo
end do
end function anisobrittle_init
@ -136,7 +136,7 @@ module subroutine anisobrittle_dotState(S, ph,en)
* ((max(0.0_pReal, abs(traction_d) - traction_crit)/traction_crit)**prm%q + &
(max(0.0_pReal, abs(traction_t) - traction_crit)/traction_crit)**prm%q + &
(max(0.0_pReal, abs(traction_n) - traction_crit)/traction_crit)**prm%q)
enddo
end do
end associate
end subroutine anisobrittle_dotState
@ -159,7 +159,7 @@ module subroutine anisobrittle_results(phase,group)
case ('f_phi')
call results_writeDataset(stt,group,trim(prm%output(o)),'driving force','J/m³')
end select
enddo outputsLoop
end do outputsLoop
end associate
end subroutine anisobrittle_results
@ -200,7 +200,7 @@ module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudotd_dt*prm%cleavage_systems(k,l,1,i) * prm%cleavage_systems(m,n,1,i)
endif
end if
traction_t = math_tensordot(S,prm%cleavage_systems(1:3,1:3,2,i))
if (abs(traction_t) > traction_crit + tol_math_check) then
@ -210,7 +210,7 @@ module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudott_dt*prm%cleavage_systems(k,l,2,i) * prm%cleavage_systems(m,n,2,i)
endif
end if
traction_n = math_tensordot(S,prm%cleavage_systems(1:3,1:3,3,i))
if (abs(traction_n) > traction_crit + tol_math_check) then
@ -220,8 +220,8 @@ module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudotn_dt*prm%cleavage_systems(k,l,3,i) * prm%cleavage_systems(m,n,3,i)
endif
enddo
end if
end do
end associate
end subroutine damage_anisobrittle_LiAndItsTangent

22
src/phase_damage_isobrittle.f90
View File

@ -44,10 +44,10 @@ module function isobrittle_init() result(mySources)
mySources = source_active('isobrittle')
if(count(mySources) == 0) return
if (count(mySources) == 0) return
print'(/,a)', ' <<<+- phase:damage:isobrittle init -+>>>'
print'(a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:damage:isobrittle init -+>>>'
print'(/,a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -56,7 +56,7 @@ module function isobrittle_init() result(mySources)
allocate(deltaState(phases%length))
do ph = 1, phases%length
if(mySources(ph)) then
if (mySources(ph)) then
phase => phases%get(ph)
sources => phase%get('damage')
@ -77,7 +77,7 @@ module function isobrittle_init() result(mySources)
Nmembers = count(material_phaseID==ph)
call phase_allocateState(damageState(ph),Nmembers,1,1,1)
damageState(ph)%atol = src%get_asFloat('atol_phi',defaultVal=1.0e-9_pReal)
if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' atol_phi'
if (any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' atol_phi'
stt%r_W => damageState(ph)%state(1,:)
dlt%r_W => damageState(ph)%deltaState(1,:)
@ -86,9 +86,9 @@ module function isobrittle_init() result(mySources)
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isobrittle)')
endif
end if
enddo
end do
end function isobrittle_init
@ -96,6 +96,7 @@ end function isobrittle_init
!--------------------------------------------------------------------------------------------------
!> @brief calculates derived quantities from state
! ToDo: Use Voigt directly
!--------------------------------------------------------------------------------------------------
module subroutine isobrittle_deltaState(C, Fe, ph,en)
@ -109,13 +110,16 @@ module subroutine isobrittle_deltaState(C, Fe, ph,en)
epsilon
real(pReal) :: &
r_W
real(pReal), dimension(6,6) :: &
C_sym
C_sym = math_sym3333to66(math_Voigt66to3333(C))
epsilon = 0.5_pReal*math_sym33to6(matmul(transpose(Fe),Fe)-math_I3)
associate(prm => param(ph), stt => state(ph), dlt => deltaState(ph))
r_W = 2.0_pReal*dot_product(epsilon,matmul(C,epsilon))/prm%W_crit
r_W = 2.0_pReal*dot_product(epsilon,matmul(C_sym,epsilon))/prm%W_crit
dlt%r_W(en) = merge(r_W - stt%r_W(en), 0.0_pReal, r_W > stt%r_W(en))
end associate
@ -141,7 +145,7 @@ module subroutine isobrittle_results(phase,group)
case ('f_phi')
call results_writeDataset(stt,group,trim(prm%output(o)),'driving force','J/m³') ! Wrong, this is dimensionless
end select
enddo outputsLoop
end do outputsLoop
end associate

29
src/phase_mechanical.f90
View File

@ -168,19 +168,19 @@ submodule(phase) mechanical
integer, intent(in) :: ph,en
end function plastic_dislotwin_homogenizedC
module function elastic_C66(ph) result(C66)
module function elastic_C66(ph,en) result(C66)
real(pReal), dimension(6,6) :: C66
integer, intent(in) :: ph
integer, intent(in) :: ph, en
end function elastic_C66
module function elastic_mu(ph) result(mu)
module function elastic_mu(ph,en) result(mu)
real(pReal) :: mu
integer, intent(in) :: ph
integer, intent(in) :: ph, en
end function elastic_mu
module function elastic_nu(ph) result(nu)
module function elastic_nu(ph,en) result(nu)
real(pReal) :: nu
integer, intent(in) :: ph
integer, intent(in) :: ph, en
end function elastic_nu
end interface
@ -205,6 +205,9 @@ module subroutine mechanical_init(phases)
phases
integer :: &
ce, &
co, &
ma, &
ph, &
en, &
Nmembers
@ -214,7 +217,7 @@ module subroutine mechanical_init(phases)
phase, &
mech
print'(/,a)', ' <<<+- phase:mechanical init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical init -+>>>'
!-------------------------------------------------------------------------------------------------
allocate(output_constituent(phases%length))
@ -261,15 +264,21 @@ module subroutine mechanical_init(phases)
#endif
enddo
do ce = 1, size(material_phaseID,2)
ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
ph = material_phaseID(co,ce)
phase_mechanical_Fi0(ph)%data(1:3,1:3,material_phaseEntry(co,ce)) = material_F_i_0(ma)%data(1:3,1:3,co)
enddo
enddo
do ph = 1, phases%length
do en = 1, count(material_phaseID == ph)
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_O_0(ph)%data(en)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) &
/ math_det33(phase_mechanical_Fp0(ph)%data(1:3,1:3,en))**(1.0_pReal/3.0_pReal)
phase_mechanical_Fi0(ph)%data(1:3,1:3,en) = math_I3
phase_mechanical_F0(ph)%data(1:3,1:3,en) = math_I3
phase_mechanical_F0(ph)%data(1:3,1:3,en) = math_I3
phase_mechanical_Fe(ph)%data(1:3,1:3,en) = math_inv33(matmul(phase_mechanical_Fi0(ph)%data(1:3,1:3,en), &
phase_mechanical_Fp0(ph)%data(1:3,1:3,en))) ! assuming that euler angles are given in internal strain free configuration
enddo

20
src/phase_mechanical_eigen.f90
View File

@ -44,7 +44,7 @@ module subroutine eigen_init(phases)
kinematics, &
mechanics
print'(/,a)', ' <<<+- phase:mechanical:eigen init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:eigen init -+>>>'
!--------------------------------------------------------------------------------------------------
! explicit eigen mechanisms
@ -55,11 +55,11 @@ module subroutine eigen_init(phases)
mechanics => phase%get('mechanical')
kinematics => mechanics%get('eigen',defaultVal=emptyList)
Nmodels(ph) = kinematics%length
enddo
end do
allocate(model(maxval(Nmodels),phases%length), source = KINEMATICS_undefined_ID)
if(maxval(Nmodels) /= 0) then
if (maxval(Nmodels) /= 0) then
where(thermalexpansion_init(maxval(Nmodels))) model = KINEMATICS_thermal_expansion_ID
endif
@ -97,8 +97,8 @@ function kinematics_active(kinematics_label,kinematics_length) result(active_ki
do k = 1, kinematics%length
kinematics_type => kinematics%get(k)
active_kinematics(k,ph) = kinematics_type%get_asString('type') == kinematics_label
enddo
enddo
end do
end do
end function kinematics_active
@ -125,11 +125,11 @@ function kinematics_active2(kinematics_label) result(active_kinematics)
do ph = 1, phases%length
phase => phases%get(ph)
kinematics => phase%get('damage',defaultVal=emptyList)
if(kinematics%length < 1) return
if (kinematics%length < 1) return
kinematics_type => kinematics%get(1)
if (.not. kinematics_type%contains('type')) continue
active_kinematics(ph) = kinematics_type%get_asString('type',defaultVal='n/a') == kinematics_label
enddo
end do
end function kinematics_active2
@ -188,7 +188,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
dLi_dS = dLi_dS + my_dLi_dS
active = .true.
end select kinematicsType
enddo KinematicsLoop
end do KinematicsLoop
select case (model_damage(ph))
case (KINEMATICS_cleavage_opening_ID)
@ -198,7 +198,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
active = .true.
end select
if(.not. active) return
if (.not. active) return
FiInv = math_inv33(Fi)
detFi = math_det33(Fi)
@ -209,7 +209,7 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
dLi_dS(1:3,1:3,i,j) = matmul(matmul(Fi,dLi_dS(1:3,1:3,i,j)),FiInv)*detFi
dLi_dFi(1:3,1:3,i,j) = dLi_dFi(1:3,1:3,i,j) + Li*FiInv(j,i)
dLi_dFi(1:3,i,1:3,j) = dLi_dFi(1:3,i,1:3,j) + math_I3*temp_33(j,i) + Li*FiInv(j,i)
enddo; enddo
end do; end do
end subroutine phase_LiAndItsTangents

4
src/phase_mechanical_eigen_cleavageopening.f90
View File

@ -21,8 +21,8 @@ module function damage_anisobrittle_init() result(myKinematics)
myKinematics = kinematics_active2('anisobrittle')
if(count(myKinematics) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:eigen:cleavageopening init -+>>>'
print'(a,i2)', ' # phases: ',count(myKinematics); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:eigen:cleavageopening init -+>>>'
print'(/,a,i2)', ' # phases: ',count(myKinematics); flush(IO_STDOUT)
end function damage_anisobrittle_init

42
src/phase_mechanical_eigen_thermalexpansion.f90
View File

@ -36,45 +36,45 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
kinematics, &
kinematic_type
print'(/,a)', ' <<<+- phase:mechanical:eigen:thermalexpansion init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:eigen:thermalexpansion init -+>>>'
myKinematics = kinematics_active('thermalexpansion',kinematics_length)
Ninstances = count(myKinematics)
print'(a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT)
if(Ninstances == 0) return
print'(/,a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT)
if (Ninstances == 0) return
phases => config_material%get('phase')
allocate(param(Ninstances))
allocate(kinematics_thermal_expansion_instance(phases%length), source=0)
do p = 1, phases%length
if(any(myKinematics(:,p))) kinematics_thermal_expansion_instance(p) = count(myKinematics(:,1:p))
if (any(myKinematics(:,p))) kinematics_thermal_expansion_instance(p) = count(myKinematics(:,1:p))
phase => phases%get(p)
if(count(myKinematics(:,p)) == 0) cycle
if (count(myKinematics(:,p)) == 0) cycle
mech => phase%get('mechanical')
kinematics => mech%get('eigen')
do k = 1, kinematics%length
if(myKinematics(k,p)) then
if (myKinematics(k,p)) then
associate(prm => param(kinematics_thermal_expansion_instance(p)))
kinematic_type => kinematics%get(k)
prm%T_ref = kinematic_type%get_asFloat('T_ref', defaultVal=0.0_pReal)
prm%T_ref = kinematic_type%get_asFloat('T_ref', defaultVal=T_ROOM)
prm%A(1,1,1) = kinematic_type%get_asFloat('A_11')
prm%A(1,1,2) = kinematic_type%get_asFloat('A_11,T',defaultVal=0.0_pReal)
prm%A(1,1,2) = kinematic_type%get_asFloat('A_11,T', defaultVal=0.0_pReal)
prm%A(1,1,3) = kinematic_type%get_asFloat('A_11,T^2',defaultVal=0.0_pReal)
if (any(phase_lattice(p) == ['hP','tI'])) then
prm%A(3,3,1) = kinematic_type%get_asFloat('A_33')
prm%A(3,3,2) = kinematic_type%get_asFloat('A_33,T',defaultVal=0.0_pReal)
prm%A(3,3,2) = kinematic_type%get_asFloat('A_33,T', defaultVal=0.0_pReal)
prm%A(3,3,3) = kinematic_type%get_asFloat('A_33,T^2',defaultVal=0.0_pReal)
endif
end if
do i=1, size(prm%A,3)
prm%A(1:3,1:3,i) = lattice_symmetrize_33(prm%A(1:3,1:3,i),phase_lattice(p))
enddo
end do
end associate
endif
enddo
enddo
end if
end do
end do
end function thermalexpansion_init
@ -92,20 +92,20 @@ module subroutine thermalexpansion_LiAndItsTangent(Li, dLi_dTstar, ph,me)
real(pReal) :: T, dot_T
T = thermal_T(ph,me)
dot_T = thermal_dot_T(ph,me)
associate(prm => param(kinematics_thermal_expansion_instance(ph)))
Li = dot_T * ( &
prm%A(1:3,1:3,1)*(T - prm%T_ref)**0 & ! constant coefficient
+ prm%A(1:3,1:3,2)*(T - prm%T_ref)**1 & ! linear coefficient
+ prm%A(1:3,1:3,3)*(T - prm%T_ref)**2 & ! quadratic coefficient
prm%A(1:3,1:3,1) & ! constant coefficient
+ prm%A(1:3,1:3,2)*(T - prm%T_ref)**1 & ! linear coefficient
+ prm%A(1:3,1:3,3)*(T - prm%T_ref)**2 & ! quadratic coefficient
) / &
(1.0_pReal &
+ prm%A(1:3,1:3,1)*(T - prm%T_ref)**1 / 1. &
+ prm%A(1:3,1:3,2)*(T - prm%T_ref)**2 / 2. &
+ prm%A(1:3,1:3,3)*(T - prm%T_ref)**3 / 3. &
+ prm%A(1:3,1:3,1)*(T - prm%T_ref)**1 / 1.0_pReal &
+ prm%A(1:3,1:3,2)*(T - prm%T_ref)**2 / 2.0_pReal &
+ prm%A(1:3,1:3,3)*(T - prm%T_ref)**3 / 3.0_pReal &
)
end associate
dLi_dTstar = 0.0_pReal

202
src/phase_mechanical_elastic.f90
View File

@ -1,18 +1,24 @@
submodule(phase:mechanical) elastic
type :: tParameters
real(pReal), dimension(6,6) :: &
C66 = 0.0_pReal !< Elastic constants in Voigt notation
real(pReal),dimension(3) :: &
C_11 = 0.0_pReal, &
C_12 = 0.0_pReal, &
C_13 = 0.0_pReal, &
C_33 = 0.0_pReal, &
C_44 = 0.0_pReal, &
C_66 = 0.0_pReal
real(pReal) :: &
mu, &
nu
T_ref
end type tParameters
type(tParameters), allocatable, dimension(:) :: param
contains
!--------------------------------------------------------------------------------------------------
!> @brief initialize elasticity
!--------------------------------------------------------------------------------------------------
module subroutine elastic_init(phases)
class(tNode), pointer :: &
@ -24,12 +30,12 @@ module subroutine elastic_init(phases)
phase, &
mech, &
elastic
logical :: thermal_active
print'(/,1x,a)', '<<<+- phase:mechanical:elastic init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:elastic:Hooke init -+>>>'
print'(/,a)', ' <<<+- phase:mechanical:elastic init -+>>>'
print'(/,a)', ' <<<+- phase:mechanical:elastic:Hooke init -+>>>'
print'(a,i0)', ' # phases: ',phases%length; flush(IO_STDOUT)
print'(/,a,i0)', ' # phases: ',phases%length; flush(IO_STDOUT)
allocate(param(phases%length))
@ -41,32 +47,135 @@ module subroutine elastic_init(phases)
associate(prm => param(ph))
prm%C66(1,1) = elastic%get_asFloat('C_11')
prm%C66(1,2) = elastic%get_asFloat('C_12')
prm%C66(4,4) = elastic%get_asFloat('C_44')
prm%T_ref = elastic%get_asFloat('T_ref', defaultVal=T_ROOM)
prm%C_11(1) = elastic%get_asFloat('C_11')
prm%C_11(2) = elastic%get_asFloat('C_11,T', defaultVal=0.0_pReal)
prm%C_11(3) = elastic%get_asFloat('C_11,T^2',defaultVal=0.0_pReal)
prm%C_12(1) = elastic%get_asFloat('C_12')
prm%C_12(2) = elastic%get_asFloat('C_12,T', defaultVal=0.0_pReal)
prm%C_12(3) = elastic%get_asFloat('C_12,T^2',defaultVal=0.0_pReal)
prm%C_44(1) = elastic%get_asFloat('C_44')
prm%C_44(2) = elastic%get_asFloat('C_44,T', defaultVal=0.0_pReal)
prm%C_44(3) = elastic%get_asFloat('C_44,T^2',defaultVal=0.0_pReal)
if (any(phase_lattice(ph) == ['hP','tI'])) then
prm%C66(1,3) = elastic%get_asFloat('C_13')
prm%C66(3,3) = elastic%get_asFloat('C_33')
endif
if (phase_lattice(ph) == 'tI') prm%C66(6,6) = elastic%get_asFloat('C_66')
prm%C_13(1) = elastic%get_asFloat('C_13')
prm%C_13(2) = elastic%get_asFloat('C_13,T', defaultVal=0.0_pReal)
prm%C_13(3) = elastic%get_asFloat('C_13,T^2',defaultVal=0.0_pReal)
prm%C_33(1) = elastic%get_asFloat('C_33')
prm%C_33(2) = elastic%get_asFloat('C_33,T', defaultVal=0.0_pReal)
prm%C_33(3) = elastic%get_asFloat('C_33,T^2',defaultVal=0.0_pReal)
end if
prm%C66 = lattice_symmetrize_C66(prm%C66,phase_lattice(ph))
prm%nu = lattice_equivalent_nu(prm%C66,'voigt')
prm%mu = lattice_equivalent_mu(prm%C66,'voigt')
prm%C66 = math_sym3333to66(math_Voigt66to3333(prm%C66)) ! Literature data is in Voigt notation
if (phase_lattice(ph) == 'tI') then
prm%C_66(1) = elastic%get_asFloat('C_66')
prm%C_66(2) = elastic%get_asFloat('C_66,T', defaultVal=0.0_pReal)
prm%C_66(3) = elastic%get_asFloat('C_66,T^2',defaultVal=0.0_pReal)
end if
end associate
enddo
end do
end subroutine elastic_init
!--------------------------------------------------------------------------------------------------
!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
!> @brief return 6x6 elasticity tensor
!--------------------------------------------------------------------------------------------------
module function elastic_C66(ph,en) result(C66)
integer, intent(in) :: &
ph, &
en
real(pReal), dimension(6,6) :: C66
real(pReal) :: T
associate(prm => param(ph))
C66 = 0.0_pReal
T = thermal_T(ph,en)
C66(1,1) = prm%C_11(1) &
+ prm%C_11(2)*(T - prm%T_ref)**1 &
+ prm%C_11(3)*(T - prm%T_ref)**2
C66(1,2) = prm%C_12(1) &
+ prm%C_12(2)*(T - prm%T_ref)**1 &
+ prm%C_12(3)*(T - prm%T_ref)**2
C66(4,4) = prm%C_44(1) &
+ prm%C_44(2)*(T - prm%T_ref)**1 &
+ prm%C_44(3)*(T - prm%T_ref)**2
if (any(phase_lattice(ph) == ['hP','tI'])) then
C66(1,3) = prm%C_13(1) &
+ prm%C_13(2)*(T - prm%T_ref)**1 &
+ prm%C_13(3)*(T - prm%T_ref)**2
C66(3,3) = prm%C_33(1) &
+ prm%C_33(2)*(T - prm%T_ref)**1 &
+ prm%C_33(3)*(T - prm%T_ref)**2
end if
if (phase_lattice(ph) == 'tI') then
C66(6,6) = prm%C_66(1) &
+ prm%C_66(2)*(T - prm%T_ref)**1 &
+ prm%C_66(3)*(T - prm%T_ref)**2
end if
C66 = lattice_symmetrize_C66(C66,phase_lattice(ph))
end associate
end function elastic_C66
!--------------------------------------------------------------------------------------------------
!> @brief return shear modulus
!--------------------------------------------------------------------------------------------------
module function elastic_mu(ph,en) result(mu)
integer, intent(in) :: &
ph, &
en
real(pReal) :: &
mu
mu = lattice_equivalent_mu(elastic_C66(ph,en),'voigt')
end function elastic_mu
!--------------------------------------------------------------------------------------------------
!> @brief return Poisson ratio
!--------------------------------------------------------------------------------------------------
module function elastic_nu(ph,en) result(nu)
integer, intent(in) :: &
ph, &
en
real(pReal) :: &
nu
nu = lattice_equivalent_nu(elastic_C66(ph,en),'voigt')
end function elastic_nu
!--------------------------------------------------------------------------------------------------
!> @brief return the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
!> the elastic and intermediate deformation gradients using Hooke's law
! ToDo: Use Voigt matrix directly
!--------------------------------------------------------------------------------------------------
module subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
Fe, Fi, ph, en)
@ -89,65 +198,36 @@ module subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
i, j
C = math_66toSym3333(phase_homogenizedC(ph,en))
C = phase_damage_C(C,ph,en)
C = math_Voigt66to3333(phase_damage_C66(phase_homogenizedC66(ph,en),ph,en))
E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded configuration
S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
do i =1, 3;do j=1,3
do i =1,3; do j=1,3
dS_dFe(i,j,1:3,1:3) = matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
enddo; enddo
end do; end do
end subroutine phase_hooke_SandItsTangents
!--------------------------------------------------------------------------------------------------
!> @brief returns the homogenized elasticity matrix
!> ToDo: homogenizedC66 would be more consistent
!> @brief Return the homogenized elasticity matrix.
!--------------------------------------------------------------------------------------------------
module function phase_homogenizedC(ph,en) result(C)
module function phase_homogenizedC66(ph,en) result(C)
real(pReal), dimension(6,6) :: C
integer, intent(in) :: ph, en
plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_DISLOTWIN_ID) plasticType
C = plastic_dislotwin_homogenizedC(ph,en)
case default plasticType
C = param(ph)%C66
C = elastic_C66(ph,en)
end select plasticType
end function phase_homogenizedC
end function phase_homogenizedC66
module function elastic_C66(ph) result(C66)
real(pReal), dimension(6,6) :: C66
integer, intent(in) :: ph
C66 = param(ph)%C66
end function elastic_C66
module function elastic_mu(ph) result(mu)
real(pReal) :: mu
integer, intent(in) :: ph
mu = param(ph)%mu
end function elastic_mu
module function elastic_nu(ph) result(nu)
real(pReal) :: nu
integer, intent(in) :: ph
nu = param(ph)%nu
end function elastic_nu
end submodule elastic

135
src/phase_mechanical_plastic.f90
View File

@ -222,7 +222,7 @@ contains
module subroutine plastic_init
print'(/,a)', ' <<<+- phase:mechanical:plastic init -+>>>'
print'(/,1x,a)', '<<<+- phase:mechanical:plastic init -+>>>'
where(plastic_none_init()) phase_plasticity = PLASTICITY_NONE_ID
where(plastic_isotropic_init()) phase_plasticity = PLASTICITY_ISOTROPIC_ID
@ -262,40 +262,43 @@ module subroutine plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
i, j
Mp = matmul(matmul(transpose(Fi),Fi),S)
if (phase_plasticity(ph) == PLASTICITY_NONE_ID) then
Lp = 0.0_pReal
dLp_dFi = 0.0_pReal
dLp_dS = 0.0_pReal
else
Mp = matmul(matmul(transpose(Fi),Fi),S)
plasticType: select case (phase_plasticity(ph))
plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_NONE_ID) plasticType
Lp = 0.0_pReal
dLp_dMp = 0.0_pReal
case (PLASTICITY_ISOTROPIC_ID) plasticType
call isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_ISOTROPIC_ID) plasticType
call isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticType
call phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticType
call phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_KINEHARDENING_ID) plasticType
call kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_KINEHARDENING_ID) plasticType
call kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
case (PLASTICITY_NONLOCAL_ID) plasticType
call nonlocal_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en)
case (PLASTICITY_NONLOCAL_ID) plasticType
call nonlocal_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTWIN_ID) plasticType
call dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTWIN_ID) plasticType
call dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTUNGSTEN_ID) plasticType
call dislotungsten_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTUNGSTEN_ID) plasticType
call dislotungsten_LpAndItsTangent(Lp,dLp_dMp,Mp, thermal_T(ph,en),ph,en)
end select plasticType
end select plasticType
do i=1,3; do j=1,3
dLp_dFi(i,j,1:3,1:3) = matmul(matmul(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
matmul(matmul(Fi,dLp_dMp(i,j,1:3,1:3)),S)
dLp_dS(i,j,1:3,1:3) = matmul(matmul(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3)) ! ToDo: @PS: why not: dLp_dMp:(FiT Fi)
end do; end do
do i=1,3; do j=1,3
dLp_dFi(i,j,1:3,1:3) = matmul(matmul(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
matmul(matmul(Fi,dLp_dMp(i,j,1:3,1:3)),S)
dLp_dS(i,j,1:3,1:3) = matmul(matmul(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3)) ! ToDo: @PS: why not: dLp_dMp:(FiT Fi)
enddo; enddo
end if
end subroutine plastic_LpAndItsTangents
@ -318,32 +321,34 @@ module function plastic_dotState(subdt,co,ip,el,ph,en) result(broken)
logical :: broken
Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
phase_mechanical_Fi(ph)%data(1:3,1:3,en)),phase_mechanical_S(ph)%data(1:3,1:3,en))
if (phase_plasticity(ph) /= PLASTICITY_NONE_ID) then
Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
phase_mechanical_Fi(ph)%data(1:3,1:3,en)),phase_mechanical_S(ph)%data(1:3,1:3,en))
plasticType: select case (phase_plasticity(ph))
plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_ISOTROPIC_ID) plasticType
call isotropic_dotState(Mp,ph,en)
case (PLASTICITY_ISOTROPIC_ID) plasticType
call isotropic_dotState(Mp,ph,en)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticType
call phenopowerlaw_dotState(Mp,ph,en)
case (PLASTICITY_PHENOPOWERLAW_ID) plasticType
call phenopowerlaw_dotState(Mp,ph,en)
case (PLASTICITY_KINEHARDENING_ID) plasticType
call plastic_kinehardening_dotState(Mp,ph,en)
case (PLASTICITY_KINEHARDENING_ID) plasticType
call plastic_kinehardening_dotState(Mp,ph,en)
case (PLASTICITY_DISLOTWIN_ID) plasticType
call dislotwin_dotState(Mp,thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTWIN_ID) plasticType
call dislotwin_dotState(Mp,thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTUNGSTEN_ID) plasticType
call dislotungsten_dotState(Mp,thermal_T(ph,en),ph,en)
case (PLASTICITY_DISLOTUNGSTEN_ID) plasticType
call dislotungsten_dotState(Mp,thermal_T(ph,en),ph,en)
case (PLASTICITY_NONLOCAL_ID) plasticType
call nonlocal_dotState(Mp,thermal_T(ph,en),subdt,ph,en,ip,el)
end select plasticType
end if
case (PLASTICITY_NONLOCAL_ID) plasticType
call nonlocal_dotState(Mp,thermal_T(ph,en),subdt,ph,en,ip,el)
end select plasticType
broken = any(IEEE_is_NaN(plasticState(ph)%dotState(:,en)))
end function plastic_dotState
@ -390,8 +395,7 @@ module function plastic_deltaState(ph, en) result(broken)
integer, intent(in) :: &
ph, &
en
logical :: &
broken
logical :: broken
real(pReal), dimension(3,3) :: &
Mp
@ -399,35 +403,34 @@ module function plastic_deltaState(ph, en) result(broken)
myOffset, &
mySize
broken = .false.
Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
phase_mechanical_Fi(ph)%data(1:3,1:3,en)),phase_mechanical_S(ph)%data(1:3,1:3,en))
select case (phase_plasticity(ph))
case (PLASTICITY_NONLOCAL_ID,PLASTICITY_KINEHARDENING_ID)
plasticType: select case (phase_plasticity(ph))
Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
phase_mechanical_S(ph)%data(1:3,1:3,en))
plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_KINEHARDENING_ID) plasticType
call plastic_kinehardening_deltaState(Mp,ph,en)
case (PLASTICITY_NONLOCAL_ID) plasticType
call plastic_nonlocal_deltaState(Mp,ph,en)
end select plasticType
case (PLASTICITY_KINEHARDENING_ID) plasticType
call plastic_kinehardening_deltaState(Mp,ph,en)
broken = any(IEEE_is_NaN(plasticState(ph)%deltaState(:,en)))
case (PLASTICITY_NONLOCAL_ID) plasticType
call plastic_nonlocal_deltaState(Mp,ph,en)
broken = any(IEEE_is_NaN(plasticState(ph)%deltaState(:,en)))
case default
broken = .false.
end select plasticType
if(.not. broken) then
select case(phase_plasticity(ph))
case (PLASTICITY_NONLOCAL_ID,PLASTICITY_KINEHARDENING_ID)
if (.not. broken) then
myOffset = plasticState(ph)%offsetDeltaState
mySize = plasticState(ph)%sizeDeltaState
plasticState(ph)%state(myOffset + 1:myOffset + mySize,en) = &
plasticState(ph)%state(myOffset + 1:myOffset + mySize,en) + plasticState(ph)%deltaState(1:mySize,en)
end select
endif
end if
end select
end function plastic_deltaState
@ -435,7 +438,7 @@ end function plastic_deltaState
!--------------------------------------------------------------------------------------------------
!> @brief checks if a plastic module is active or not
!--------------------------------------------------------------------------------------------------
function plastic_active(plastic_label) result(active_plastic)
function plastic_active(plastic_label) result(active_plastic)
character(len=*), intent(in) :: plastic_label !< type of plasticity model
logical, dimension(:), allocatable :: active_plastic
@ -453,7 +456,7 @@ function plastic_active(plastic_label) result(active_plastic)
phase => phases%get(ph)
mech => phase%get('mechanical')
pl => mech%get('plastic',defaultVal = emptyDict)
if(pl%get_asString('type',defaultVal='none') == plastic_label) active_plastic(ph) = .true.
active_plastic(ph) = pl%get_asString('type',defaultVal='none') == plastic_label
enddo
end function plastic_active

33
src/phase_mechanical_plastic_dislotungsten.f90
View File

@ -7,13 +7,9 @@
!--------------------------------------------------------------------------------------------------
submodule(phase:plastic) dislotungsten
real(pReal), parameter :: &
kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin
type :: tParameters
real(pReal) :: &
D = 1.0_pReal, & !< grain size
mu = 1.0_pReal, & !< equivalent shear modulus
D_0 = 1.0_pReal, & !< prefactor for self-diffusion coefficient
Q_cl = 1.0_pReal !< activation energy for dislocation climb
real(pReal), allocatable, dimension(:) :: &
@ -99,13 +95,13 @@ module function plastic_dislotungsten_init() result(myPlasticity)
myPlasticity = plastic_active('dislotungsten')
if(count(myPlasticity) == 0) return
if (count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:dislotungsten init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:dislotungsten init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print*, 'D. Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
print*, 'https://doi.org/10.1016/j.ijplas.2015.09.002'
print'(/,1x,a)', 'D. Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2015.09.002'
phases => config_material%get('phase')
@ -116,7 +112,7 @@ module function plastic_dislotungsten_init() result(myPlasticity)
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph), dst => dependentState(ph))
@ -130,8 +126,6 @@ module function plastic_dislotungsten_init() result(myPlasticity)
prm%output = pl%get_as1dString('output',defaultVal=emptyStringArray)
#endif
prm%mu = elastic_mu(ph)
!--------------------------------------------------------------------------------------------------
! slip related parameters
N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
@ -243,7 +237,7 @@ module function plastic_dislotungsten_init() result(myPlasticity)
stt%gamma_sl => plasticState(ph)%state(startIndex:endIndex,:)
dot%gamma_sl => plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
allocate(dst%Lambda_sl(prm%sum_N_sl,Nmembers), source=0.0_pReal)
allocate(dst%tau_pass(prm%sum_N_sl,Nmembers), source=0.0_pReal)
@ -324,10 +318,13 @@ module subroutine dislotungsten_dotState(Mp,T,ph,en)
dot_rho_dip_formation, &
dot_rho_dip_climb, &
d_hat
real(pReal) :: &
mu
associate(prm => param(ph), stt => state(ph), dot => dotState(ph), dst => dependentState(ph))
mu = elastic_mu(ph,en)
call kinetics(Mp,T,ph,en,&
dot_gamma_pos,dot_gamma_neg, &
tau_pos_out = tau_pos,tau_neg_out = tau_neg)
@ -338,13 +335,13 @@ module subroutine dislotungsten_dotState(Mp,T,ph,en)
dot_rho_dip_formation = 0.0_pReal
dot_rho_dip_climb = 0.0_pReal
else where
d_hat = math_clip(3.0_pReal*prm%mu*prm%b_sl/(16.0_pReal*PI*abs(tau_pos+tau_neg)*0.5_pReal), &
d_hat = math_clip(3.0_pReal*mu*prm%b_sl/(16.0_pReal*PI*abs(tau_pos+tau_neg)*0.5_pReal), &
prm%d_caron, & ! lower limit
dst%Lambda_sl(:,en)) ! upper limit
dot_rho_dip_formation = merge(2.0_pReal*(d_hat-prm%d_caron)*stt%rho_mob(:,en)*dot%gamma_sl(:,en)/prm%b_sl, &
0.0_pReal, &
prm%dipoleformation)
v_cl = (3.0_pReal*prm%mu*prm%D_0*exp(-prm%Q_cl/(kB*T))*prm%f_at/(2.0_pReal*PI*kB*T)) &
v_cl = (3.0_pReal*mu*prm%D_0*exp(-prm%Q_cl/(K_B*T))*prm%f_at/(2.0_pReal*PI*K_B*T)) &
* (1.0_pReal/(d_hat+prm%d_caron))
dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,en))/(d_hat-prm%d_caron) ! ToDo: Discuss with Franz: Stress dependency?
end where
@ -376,7 +373,7 @@ module subroutine dislotungsten_dependentState(ph,en)
associate(prm => param(ph), stt => state(ph), dst => dependentState(ph))
dst%tau_pass(:,en) = prm%mu*prm%b_sl &
dst%tau_pass(:,en) = elastic_mu(ph,en)*prm%b_sl &
* sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,en)+stt%rho_dip(:,en)))
Lambda_sl_inv = 1.0_pReal/prm%D &
@ -475,7 +472,7 @@ pure subroutine kinetics(Mp,T,ph,en, &
if (present(tau_pos_out)) tau_pos_out = tau_pos
if (present(tau_neg_out)) tau_neg_out = tau_neg
associate(BoltzmannRatio => prm%Q_s/(kB*T), &
associate(BoltzmannRatio => prm%Q_s/(K_B*T), &
b_rho_half => stt%rho_mob(:,en) * prm%b_sl * 0.5_pReal, &
effectiveLength => dst%Lambda_sl(:,en) - prm%w)

253
src/phase_mechanical_plastic_dislotwin.f90
View File

@ -9,13 +9,8 @@
!--------------------------------------------------------------------------------------------------
submodule(phase:plastic) dislotwin
real(pReal), parameter :: &
kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin
type :: tParameters
real(pReal) :: &
mu = 1.0_pReal, & !< equivalent shear modulus
nu = 1.0_pReal, & !< equivalent shear Poisson's ratio
Q_cl = 1.0_pReal, & !< activation energy for dislocation climb
omega = 1.0_pReal, & !< frequency factor for dislocation climb
D = 1.0_pReal, & !< grain size
@ -33,7 +28,9 @@ submodule(phase:plastic) dislotwin
delta_G = 1.0_pReal, & !< Free energy difference between austensite and martensite
i_tr = 1.0_pReal, & !< adjustment parameter to calculate MFP for transformation
h = 1.0_pReal, & !< Stack height of hex nucleus
T_ref = 0.0_pReal
T_ref = T_ROOM, &
a_cI = 1.0_pReal, &
a_cF = 1.0_pReal
real(pReal), dimension(2) :: &
Gamma_sf = 0.0_pReal
real(pReal), allocatable, dimension(:) :: &
@ -62,20 +59,22 @@ submodule(phase:plastic) dislotwin
h_sl_tr, & !< components of slip-trans interaction matrix
h_tr_tr, & !< components of trans-trans interaction matrix
n0_sl, & !< slip system normal
forestProjection, &
C66
forestProjection
real(pReal), allocatable, dimension(:,:,:) :: &
P_sl, &
P_tw, &
P_tr, &
C66_tw, &
C66_tr
P_tr
integer :: &
sum_N_sl, & !< total number of active slip system
sum_N_tw, & !< total number of active twin system
sum_N_tr !< total number of active transformation system
integer, allocatable, dimension(:) :: &
N_tw, &
N_tr
integer, allocatable, dimension(:,:) :: &
fcc_twinNucleationSlipPair ! ToDo: Better name? Is also use for trans
character(len=:), allocatable :: &
lattice_tr
character(len=pStringLen), allocatable, dimension(:) :: &
output
logical :: &
@ -134,7 +133,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
sizeState, sizeDotState, &
startIndex, endIndex
integer, dimension(:), allocatable :: &
N_sl, N_tw, N_tr
N_sl
real(pReal), allocatable, dimension(:) :: &
rho_mob_0, & !< initial unipolar dislocation density per slip system
rho_dip_0 !< initial dipole dislocation density per slip system
@ -148,19 +147,19 @@ module function plastic_dislotwin_init() result(myPlasticity)
myPlasticity = plastic_active('dislotwin')
if(count(myPlasticity) == 0) return
if (count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:dislotwin init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:dislotwin init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print*, 'A. Ma and F. Roters, Acta Materialia 52(12):3603–3612, 2004'
print*, 'https://doi.org/10.1016/j.actamat.2004.04.012'//IO_EOL
print'(/,1x,a)', 'A. Ma and F. Roters, Acta Materialia 52(12):3603–3612, 2004'
print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2004.04.012'//IO_EOL
print*, 'F. Roters et al., Computational Materials Science 39:91–95, 2007'
print*, 'https://doi.org/10.1016/j.commatsci.2006.04.014'//IO_EOL
print'(/,1x,a)', 'F. Roters et al., Computational Materials Science 39:91–95, 2007'
print'( 1x,a)', 'https://doi.org/10.1016/j.commatsci.2006.04.014'//IO_EOL
print*, 'S.L. Wong et al., Acta Materialia 118:140–151, 2016'
print*, 'https://doi.org/10.1016/j.actamat.2016.07.032'
print'(/,1x,a)', 'S.L. Wong et al., Acta Materialia 118:140–151, 2016'
print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2016.07.032'
phases => config_material%get('phase')
@ -171,7 +170,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph), dst => dependentState(ph))
@ -185,10 +184,6 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%output = pl%get_as1dString('output',defaultVal=emptyStringArray)
#endif
! This data is read in already in lattice
prm%mu = elastic_mu(ph)
prm%nu = elastic_nu(ph)
prm%C66 = elastic_C66(ph)
!--------------------------------------------------------------------------------------------------
! slip related parameters
@ -256,39 +251,37 @@ module function plastic_dislotwin_init() result(myPlasticity)
rho_mob_0 = emptyRealArray; rho_dip_0 = emptyRealArray
allocate(prm%b_sl,prm%Q_sl,prm%v_0,prm%i_sl,prm%p,prm%q,prm%B,source=emptyRealArray)
allocate(prm%forestProjection(0,0),prm%h_sl_sl(0,0))
endif slipActive
end if slipActive
!--------------------------------------------------------------------------------------------------
! twin related parameters
N_tw = pl%get_as1dInt('N_tw', defaultVal=emptyIntArray)
prm%sum_N_tw = sum(abs(N_tw))
prm%N_tw = pl%get_as1dInt('N_tw', defaultVal=emptyIntArray)
prm%sum_N_tw = sum(abs(prm%N_tw))
twinActive: if (prm%sum_N_tw > 0) then
prm%systems_tw = lattice_labels_twin(N_tw,phase_lattice(ph))
prm%P_tw = lattice_SchmidMatrix_twin(N_tw,phase_lattice(ph),phase_cOverA(ph))
prm%h_tw_tw = lattice_interaction_TwinByTwin(N_tw,pl%get_as1dFloat('h_tw-tw'), &
prm%systems_tw = lattice_labels_twin(prm%N_tw,phase_lattice(ph))
prm%P_tw = lattice_SchmidMatrix_twin(prm%N_tw,phase_lattice(ph),phase_cOverA(ph))
prm%h_tw_tw = lattice_interaction_TwinByTwin(prm%N_tw,pl%get_as1dFloat('h_tw-tw'), &
phase_lattice(ph))
prm%b_tw = pl%get_as1dFloat('b_tw', requiredSize=size(N_tw))
prm%t_tw = pl%get_as1dFloat('t_tw', requiredSize=size(N_tw))
prm%r = pl%get_as1dFloat('p_tw', requiredSize=size(N_tw))
prm%b_tw = pl%get_as1dFloat('b_tw', requiredSize=size(prm%N_tw))
prm%t_tw = pl%get_as1dFloat('t_tw', requiredSize=size(prm%N_tw))
prm%r = pl%get_as1dFloat('p_tw', requiredSize=size(prm%N_tw))
prm%x_c_tw = pl%get_asFloat('x_c_tw')
prm%L_tw = pl%get_asFloat('L_tw')
prm%i_tw = pl%get_asFloat('i_tw')
prm%gamma_char= lattice_characteristicShear_Twin(N_tw,phase_lattice(ph),phase_cOverA(ph))
prm%C66_tw = lattice_C66_twin(N_tw,prm%C66,phase_lattice(ph),phase_cOverA(ph))
prm%gamma_char= lattice_characteristicShear_Twin(prm%N_tw,phase_lattice(ph),phase_cOverA(ph))
if (.not. prm%fccTwinTransNucleation) then
prm%dot_N_0_tw = pl%get_as1dFloat('dot_N_0_tw')
prm%dot_N_0_tw = math_expand(prm%dot_N_0_tw,N_tw)
prm%dot_N_0_tw = math_expand(prm%dot_N_0_tw,prm%N_tw)
endif
! expand: family => system
prm%b_tw = math_expand(prm%b_tw,N_tw)
prm%t_tw = math_expand(prm%t_tw,N_tw)
prm%r = math_expand(prm%r,N_tw)
prm%b_tw = math_expand(prm%b_tw,prm%N_tw)
prm%t_tw = math_expand(prm%t_tw,prm%N_tw)
prm%r = math_expand(prm%r,prm%N_tw)
! sanity checks
if ( prm%x_c_tw < 0.0_pReal) extmsg = trim(extmsg)//' x_c_tw'
@ -299,47 +292,46 @@ module function plastic_dislotwin_init() result(myPlasticity)
if (any(prm%r < 0.0_pReal)) extmsg = trim(extmsg)//' p_tw'
if (.not. prm%fccTwinTransNucleation) then
if (any(prm%dot_N_0_tw < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tw'
endif
end if
else twinActive
allocate(prm%gamma_char,prm%b_tw,prm%dot_N_0_tw,prm%t_tw,prm%r,source=emptyRealArray)
allocate(prm%h_tw_tw(0,0))
endif twinActive
end if twinActive
!--------------------------------------------------------------------------------------------------
! transformation related parameters
N_tr = pl%get_as1dInt('N_tr', defaultVal=emptyIntArray)
prm%sum_N_tr = sum(abs(N_tr))
prm%N_tr = pl%get_as1dInt('N_tr', defaultVal=emptyIntArray)
prm%sum_N_tr = sum(abs(prm%N_tr))
transActive: if (prm%sum_N_tr > 0) then
prm%b_tr = pl%get_as1dFloat('b_tr')
prm%b_tr = math_expand(prm%b_tr,N_tr)
prm%b_tr = math_expand(prm%b_tr,prm%N_tr)
prm%h = pl%get_asFloat('h', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%i_tr = pl%get_asFloat('i_tr', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%delta_G = pl%get_asFloat('delta_G')
prm%x_c_tr = pl%get_asFloat('x_c_tr', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%L_tr = pl%get_asFloat('L_tr')
prm%a_cI = pl%get_asFloat('a_cI', defaultVal=0.0_pReal)
prm%a_cF = pl%get_asFloat('a_cF', defaultVal=0.0_pReal)
prm%h_tr_tr = lattice_interaction_TransByTrans(N_tr,pl%get_as1dFloat('h_tr-tr'),&
prm%lattice_tr = pl%get_asString('lattice_tr')
prm%h_tr_tr = lattice_interaction_TransByTrans(prm%N_tr,pl%get_as1dFloat('h_tr-tr'),&
phase_lattice(ph))
prm%C66_tr = lattice_C66_trans(N_tr,prm%C66,pl%get_asString('lattice_tr'), &
0.0_pReal, &
pl%get_asFloat('a_cI', defaultVal=0.0_pReal), &
pl%get_asFloat('a_cF', defaultVal=0.0_pReal))
prm%P_tr = lattice_SchmidMatrix_trans(N_tr,pl%get_asString('lattice_tr'), &
prm%P_tr = lattice_SchmidMatrix_trans(prm%N_tr,prm%lattice_tr, &
0.0_pReal, &
pl%get_asFloat('a_cI', defaultVal=0.0_pReal), &
pl%get_asFloat('a_cF', defaultVal=0.0_pReal))
prm%a_cI, &
prm%a_cF)
if (phase_lattice(ph) /= 'cF') then
prm%dot_N_0_tr = pl%get_as1dFloat('dot_N_0_tr')
prm%dot_N_0_tr = math_expand(prm%dot_N_0_tr,N_tr)
prm%dot_N_0_tr = math_expand(prm%dot_N_0_tr,prm%N_tr)
endif
prm%t_tr = pl%get_as1dFloat('t_tr')
prm%t_tr = math_expand(prm%t_tr,N_tr)
prm%t_tr = math_expand(prm%t_tr,prm%N_tr)
prm%s = pl%get_as1dFloat('p_tr',defaultVal=[0.0_pReal])
prm%s = math_expand(prm%s,N_tr)
prm%s = math_expand(prm%s,prm%N_tr)
! sanity checks
if ( prm%x_c_tr < 0.0_pReal) extmsg = trim(extmsg)//' x_c_tr'
@ -349,11 +341,11 @@ module function plastic_dislotwin_init() result(myPlasticity)
if (any(prm%s < 0.0_pReal)) extmsg = trim(extmsg)//' p_tr'
if (phase_lattice(ph) /= 'cF') then
if (any(prm%dot_N_0_tr < 0.0_pReal)) extmsg = trim(extmsg)//' dot_N_0_tr'
endif
end if
else transActive
allocate(prm%s,prm%b_tr,prm%t_tr,prm%dot_N_0_tr,source=emptyRealArray)
allocate(prm%h_tr_tr(0,0))
endif transActive
end if transActive
!--------------------------------------------------------------------------------------------------
! shearband related parameters
@ -369,11 +361,11 @@ module function plastic_dislotwin_init() result(myPlasticity)
if (prm%E_sb < 0.0_pReal) extmsg = trim(extmsg)//' Q_sb'
if (prm%p_sb <= 0.0_pReal) extmsg = trim(extmsg)//' p_sb'
if (prm%q_sb <= 0.0_pReal) extmsg = trim(extmsg)//' q_sb'
endif
end if
!--------------------------------------------------------------------------------------------------
! parameters required for several mechanisms and their interactions
if(prm%sum_N_sl + prm%sum_N_tw + prm%sum_N_tw > 0) &
if (prm%sum_N_sl + prm%sum_N_tw + prm%sum_N_tw > 0) &
prm%D = pl%get_asFloat('D')
if (prm%sum_N_tw + prm%sum_N_tr > 0) &
@ -383,18 +375,18 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%T_ref = pl%get_asFloat('T_ref')
prm%Gamma_sf(1) = pl%get_asFloat('Gamma_sf')
prm%Gamma_sf(2) = pl%get_asFloat('Gamma_sf,T',defaultVal=0.0_pReal)
endif
end if
slipAndTwinActive: if (prm%sum_N_sl * prm%sum_N_tw > 0) then
prm%h_sl_tw = lattice_interaction_SlipByTwin(N_sl,N_tw,pl%get_as1dFloat('h_sl-tw'), &
prm%h_sl_tw = lattice_interaction_SlipByTwin(N_sl,prm%N_tw,pl%get_as1dFloat('h_sl-tw'), &
phase_lattice(ph))
if (prm%fccTwinTransNucleation .and. size(N_tw) /= 1) extmsg = trim(extmsg)//' N_tw: nucleation'
if (prm%fccTwinTransNucleation .and. size(prm%N_tw) /= 1) extmsg = trim(extmsg)//' N_tw: nucleation'
endif slipAndTwinActive
slipAndTransActive: if (prm%sum_N_sl * prm%sum_N_tr > 0) then
prm%h_sl_tr = lattice_interaction_SlipByTrans(N_sl,N_tr,pl%get_as1dFloat('h_sl-tr'), &
prm%h_sl_tr = lattice_interaction_SlipByTrans(N_sl,prm%N_tr,pl%get_as1dFloat('h_sl-tr'), &
phase_lattice(ph))
if (prm%fccTwinTransNucleation .and. size(N_tr) /= 1) extmsg = trim(extmsg)//' N_tr: nucleation'
if (prm%fccTwinTransNucleation .and. size(prm%N_tr) /= 1) extmsg = trim(extmsg)//' N_tr: nucleation'
endif slipAndTransActive
!--------------------------------------------------------------------------------------------------
@ -430,7 +422,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
stt%gamma_sl=>plasticState(ph)%state(startIndex:endIndex,:)
dot%gamma_sl=>plasticState(ph)%dotState(startIndex:endIndex,:)
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_tw
@ -465,7 +457,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(dislotwin)')
enddo
end do
end function plastic_dislotwin_init
@ -478,27 +470,40 @@ module function plastic_dislotwin_homogenizedC(ph,en) result(homogenizedC)
integer, intent(in) :: &
ph, en
real(pReal), dimension(6,6) :: &
homogenizedC
homogenizedC, &
C
real(pReal), dimension(:,:,:), allocatable :: &
C66_tw, &
C66_tr
integer :: i
real(pReal) :: f_unrotated
C = elastic_C66(ph,en)
associate(prm => param(ph), stt => state(ph))
f_unrotated = 1.0_pReal &
- sum(stt%f_tw(1:prm%sum_N_tw,en)) &
- sum(stt%f_tr(1:prm%sum_N_tr,en))
homogenizedC = f_unrotated * prm%C66
do i=1,prm%sum_N_tw
homogenizedC = homogenizedC &
+ stt%f_tw(i,en)*prm%C66_tw(1:6,1:6,i)
enddo
do i=1,prm%sum_N_tr
homogenizedC = homogenizedC &
+ stt%f_tr(i,en)*prm%C66_tr(1:6,1:6,i)
enddo
homogenizedC = f_unrotated * C
twinActive: if (prm%sum_N_tw > 0) then
C66_tw = lattice_C66_twin(prm%N_tw,C,phase_lattice(ph),phase_cOverA(ph))
do i=1,prm%sum_N_tw
homogenizedC = homogenizedC &
+ stt%f_tw(i,en)*C66_tw(1:6,1:6,i)
end do
end if twinActive
transActive: if (prm%sum_N_tr > 0) then
C66_tr = lattice_C66_trans(prm%N_tr,C,prm%lattice_tr,0.0_pReal,prm%a_cI,prm%a_cF)
do i=1,prm%sum_N_tr
homogenizedC = homogenizedC &
+ stt%f_tr(i,en)*C66_tr(1:6,1:6,i)
end do
end if transActive
end associate
@ -566,7 +571,7 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_sl(i) * prm%P_sl(k,l,i) * prm%P_sl(m,n,i)
enddo slipContribution
end do slipContribution
call kinetics_tw(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tw,ddot_gamma_dtau_tw)
twinContibution: do i = 1, prm%sum_N_tw
@ -574,7 +579,7 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_tw(i)* prm%P_tw(k,l,i)*prm%P_tw(m,n,i)
enddo twinContibution
end do twinContibution
call kinetics_tr(Mp,T,dot_gamma_sl,ph,en,dot_gamma_tr,ddot_gamma_dtau_tr)
transContibution: do i = 1, prm%sum_N_tr
@ -582,14 +587,14 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_tr(i)* prm%P_tr(k,l,i)*prm%P_tr(m,n,i)
enddo transContibution
end do transContibution
Lp = Lp * f_unrotated
dLp_dMp = dLp_dMp * f_unrotated
shearBandingContribution: if(dNeq0(prm%v_sb)) then
shearBandingContribution: if (dNeq0(prm%v_sb)) then
E_kB_T = prm%E_sb/(kB*T)
E_kB_T = prm%E_sb/(K_B*T)
call math_eigh33(eigValues,eigVectors,Mp) ! is Mp symmetric by design?
do i = 1,6
@ -608,10 +613,10 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau * P_sb(k,l) * P_sb(m,n)
endif significantShearBandStress
enddo
end if significantShearBandStress
end do
endif shearBandingContribution
end if shearBandingContribution
end associate
@ -647,10 +652,15 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
dot_gamma_tw
real(pReal), dimension(param(ph)%sum_N_tr) :: &
dot_gamma_tr
real(pReal) :: &
mu, &
nu
associate(prm => param(ph), stt => state(ph), dot => dotState(ph), dst => dependentState(ph))
mu = elastic_mu(ph,en)
nu = elastic_nu(ph,en)
f_unrotated = 1.0_pReal &
- sum(stt%f_tw(1:prm%sum_N_tw,en)) &
- sum(stt%f_tr(1:prm%sum_N_tr,en))
@ -665,7 +675,7 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
dot_rho_dip_formation(i) = 0.0_pReal
dot_rho_dip_climb(i) = 0.0_pReal
else significantSlipStress
d_hat = 3.0_pReal*prm%mu*prm%b_sl(i)/(16.0_pReal*PI*abs(tau))
d_hat = 3.0_pReal*mu*prm%b_sl(i)/(16.0_pReal*PI*abs(tau))
d_hat = math_clip(d_hat, right = dst%Lambda_sl(i,en))
d_hat = math_clip(d_hat, left = prm%d_caron(i))
@ -677,18 +687,18 @@ module subroutine dislotwin_dotState(Mp,T,ph,en)
else
! Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
sigma_cl = dot_product(prm%n0_sl(1:3,i),matmul(Mp,prm%n0_sl(1:3,i)))
b_d = merge(24.0_pReal*PI*(1.0_pReal - prm%nu)/(2.0_pReal + prm%nu) &
* (prm%Gamma_sf(1) + prm%Gamma_sf(2) * T) / (prm%mu*prm%b_sl(i)), &
b_d = merge(24.0_pReal*PI*(1.0_pReal - nu)/(2.0_pReal + nu) &
* (prm%Gamma_sf(1) + prm%Gamma_sf(2) * T) / (mu*prm%b_sl(i)), &
1.0_pReal, &
prm%ExtendedDislocations)
v_cl = 2.0_pReal*prm%omega*b_d**2.0_pReal*exp(-prm%Q_cl/(kB*T)) &
* (exp(abs(sigma_cl)*prm%b_sl(i)**3.0_pReal/(kB*T)) - 1.0_pReal)
v_cl = 2.0_pReal*prm%omega*b_d**2.0_pReal*exp(-prm%Q_cl/(K_B*T)) &
* (exp(abs(sigma_cl)*prm%b_sl(i)**3.0_pReal/(K_B*T)) - 1.0_pReal)
dot_rho_dip_climb(i) = 4.0_pReal*v_cl*stt%rho_dip(i,en) &
/ (d_hat-prm%d_caron(i))
endif
endif significantSlipStress
enddo slipState
end if
end if significantSlipStress
end do slipState
dot%rho_mob(:,en) = abs(dot_gamma_sl)/(prm%b_sl*dst%Lambda_sl(:,en)) &
- dot_rho_dip_formation &
@ -732,10 +742,15 @@ module subroutine dislotwin_dependentState(T,ph,en)
f_over_t_tr
real(pReal), dimension(:), allocatable :: &
x0
real(pReal) :: &
mu, &
nu
associate(prm => param(ph), stt => state(ph), dst => dependentState(ph))
mu = elastic_mu(ph,en)
nu = elastic_nu(ph,en)
sumf_tw = sum(stt%f_tw(1:prm%sum_N_tw,en))
sumf_tr = sum(stt%f_tr(1:prm%sum_N_tr,en))
@ -760,24 +775,24 @@ module subroutine dislotwin_dependentState(T,ph,en)
dst%Lambda_tr(:,en) = prm%i_tr*prm%D/(1.0_pReal+prm%D*inv_lambda_tr_tr)
!* threshold stress for dislocation motion
dst%tau_pass(:,en) = prm%mu*prm%b_sl* sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,en)+stt%rho_dip(:,en)))
dst%tau_pass(:,en) = mu*prm%b_sl* sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,en)+stt%rho_dip(:,en)))
!* threshold stress for growing twin/martensite
dst%tau_hat_tw(:,en) = Gamma/(3.0_pReal*prm%b_tw) &
+ 3.0_pReal*prm%b_tw*prm%mu/(prm%L_tw*prm%b_tw)
+ 3.0_pReal*prm%b_tw*mu/(prm%L_tw*prm%b_tw)
dst%tau_hat_tr(:,en) = Gamma/(3.0_pReal*prm%b_tr) &
+ 3.0_pReal*prm%b_tr*prm%mu/(prm%L_tr*prm%b_tr) &
+ 3.0_pReal*prm%b_tr*mu/(prm%L_tr*prm%b_tr) &
+ prm%h*prm%delta_G/(3.0_pReal*prm%b_tr)
dst%V_tw(:,en) = (PI/4.0_pReal)*prm%t_tw*dst%Lambda_tw(:,en)**2.0_pReal
dst%V_tr(:,en) = (PI/4.0_pReal)*prm%t_tr*dst%Lambda_tr(:,en)**2.0_pReal
x0 = prm%mu*prm%b_tw**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the Burgers vector for slip
dst%tau_r_tw(:,en) = prm%mu*prm%b_tw/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(pi/3.0_pReal)/x0)
x0 = mu*prm%b_tw**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu) ! ToDo: In the paper, this is the Burgers vector for slip
dst%tau_r_tw(:,en) = mu*prm%b_tw/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(pi/3.0_pReal)/x0)
x0 = prm%mu*prm%b_tr**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the Burgers vector for slip
dst%tau_r_tr(:,en) = prm%mu*prm%b_tr/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tr)+cos(pi/3.0_pReal)/x0)
x0 = mu*prm%b_tr**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+nu)/(1.0_pReal-nu) ! ToDo: In the paper, this is the Burgers vector for slip
dst%tau_r_tr(:,en) = mu*prm%b_tr/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tr)+cos(pi/3.0_pReal)/x0)
end associate
@ -828,12 +843,12 @@ module subroutine plastic_dislotwin_results(ph,group)
'threshold stress for twinning','Pa',prm%systems_tw)
case('f_tr')
if(prm%sum_N_tr>0) call results_writeDataset(stt%f_tr,group,trim(prm%output(ou)), &
if (prm%sum_N_tr>0) call results_writeDataset(stt%f_tr,group,trim(prm%output(ou)), &
'martensite volume fraction','m³/m³')
end select
enddo
end do
end associate
@ -889,7 +904,7 @@ pure subroutine kinetics_sl(Mp,T,ph,en, &
significantStress: where(tau_eff > tol_math_check)
stressRatio = tau_eff/prm%tau_0
StressRatio_p = stressRatio** prm%p
Q_kB_T = prm%Q_sl/(kB*T)
Q_kB_T = prm%Q_sl/(K_B*T)
v_wait_inverse = exp(Q_kB_T*(1.0_pReal-StressRatio_p)** prm%q) &
/ prm%v_0
v_run_inverse = prm%B/(tau_eff*prm%b_sl)
@ -911,8 +926,8 @@ pure subroutine kinetics_sl(Mp,T,ph,en, &
end associate
if(present(ddot_gamma_dtau_sl)) ddot_gamma_dtau_sl = ddot_gamma_dtau
if(present(tau_sl)) tau_sl = tau
if (present(ddot_gamma_dtau_sl)) ddot_gamma_dtau_sl = ddot_gamma_dtau
if (present(tau_sl)) tau_sl = tau
end subroutine kinetics_sl
@ -962,14 +977,14 @@ pure subroutine kinetics_tw(Mp,T,dot_gamma_sl,ph,en,&
Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+&
abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/&
(prm%L_tw*prm%b_sl(i))*&
(1.0_pReal-exp(-prm%V_cs/(kB*T)*(dst%tau_r_tw(i,en)-tau(i))))
(1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tw(i,en)-tau(i))))
else
Ndot0=0.0_pReal
end if
else isFCC
Ndot0=prm%dot_N_0_tw(i)
endif isFCC
enddo
end if isFCC
end do
significantStress: where(tau > tol_math_check)
StressRatio_r = (dst%tau_hat_tw(:,en)/tau)**prm%r
@ -982,7 +997,7 @@ pure subroutine kinetics_tw(Mp,T,dot_gamma_sl,ph,en,&
end associate
if(present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw = ddot_gamma_dtau
if (present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw = ddot_gamma_dtau
end subroutine kinetics_tw
@ -1031,14 +1046,14 @@ pure subroutine kinetics_tr(Mp,T,dot_gamma_sl,ph,en,&
Ndot0=(abs(dot_gamma_sl(s1))*(stt%rho_mob(s2,en)+stt%rho_dip(s2,en))+&
abs(dot_gamma_sl(s2))*(stt%rho_mob(s1,en)+stt%rho_dip(s1,en)))/&
(prm%L_tr*prm%b_sl(i))*&
(1.0_pReal-exp(-prm%V_cs/(kB*T)*(dst%tau_r_tr(i,en)-tau(i))))
(1.0_pReal-exp(-prm%V_cs/(K_B*T)*(dst%tau_r_tr(i,en)-tau(i))))
else
Ndot0=0.0_pReal
end if
else isFCC
Ndot0=prm%dot_N_0_tr(i)
endif isFCC
enddo
end if isFCC
end do
significantStress: where(tau > tol_math_check)
StressRatio_s = (dst%tau_hat_tr(:,en)/tau)**prm%s
@ -1051,7 +1066,7 @@ pure subroutine kinetics_tr(Mp,T,dot_gamma_sl,ph,en,&
end associate
if(present(ddot_gamma_dtau_tr)) ddot_gamma_dtau_tr = ddot_gamma_dtau
if (present(ddot_gamma_dtau_tr)) ddot_gamma_dtau_tr = ddot_gamma_dtau
end subroutine kinetics_tr

20
src/phase_mechanical_plastic_isotropic.f90
View File

@ -68,11 +68,11 @@ module function plastic_isotropic_init() result(myPlasticity)
myPlasticity = plastic_active('isotropic')
if(count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:isotropic init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:isotropic init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print*, 'T. Maiti and P. Eisenlohr, Scripta Materialia 145:37–40, 2018'
print*, 'https://doi.org/10.1016/j.scriptamat.2017.09.047'
print'(/,a)', 'T. Maiti and P. Eisenlohr, Scripta Materialia 145:37–40, 2018'
print'(/,a)', 'https://doi.org/10.1016/j.scriptamat.2017.09.047'
phases => config_material%get('phase')
allocate(param(phases%length))
@ -140,7 +140,7 @@ module function plastic_isotropic_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(isotropic)')
enddo
end do
end function plastic_isotropic_init
@ -232,7 +232,7 @@ module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,ph,en)
else
Li = 0.0_pReal
dLi_dMi = 0.0_pReal
endif
end if
end associate
@ -262,7 +262,7 @@ module subroutine isotropic_dotState(Mp,ph,en)
norm_Mp = sqrt(math_tensordot(Mp,Mp))
else
norm_Mp = sqrt(math_tensordot(math_deviatoric33(Mp),math_deviatoric33(Mp)))
endif
end if
dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp /(prm%M*stt%xi(en))) **prm%n
@ -273,13 +273,13 @@ module subroutine isotropic_dotState(Mp,ph,en)
xi_inf_star = prm%xi_inf &
+ asinh( (dot_gamma / prm%c_1)**(1.0_pReal / prm%c_2))**(1.0_pReal / prm%c_3) &
/ prm%c_4 * (dot_gamma / prm%dot_gamma_0)**(1.0_pReal / prm%n)
endif
end if
dot%xi(en) = dot_gamma &
* ( prm%h_0 + prm%h_ln * log(dot_gamma) ) &
* sign(abs(1.0_pReal - stt%xi(en)/xi_inf_star)**prm%a *prm%h, 1.0_pReal-stt%xi(en)/xi_inf_star)
else
dot%xi(en) = 0.0_pReal
endif
end if
end associate
@ -303,7 +303,7 @@ module subroutine plastic_isotropic_results(ph,group)
call results_writeDataset(stt%xi,group,trim(prm%output(o)), &
'resistance against plastic flow','Pa')
end select
enddo outputsLoop
end do outputsLoop
end associate
end subroutine plastic_isotropic_results

22
src/phase_mechanical_plastic_kinehardening.f90
View File

@ -83,8 +83,8 @@ module function plastic_kinehardening_init() result(myPlasticity)
myPlasticity = plastic_active('kinehardening')
if(count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:kinehardening init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:kinehardening init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -95,7 +95,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), dlt => deltaState(ph), stt => state(ph))
@ -125,7 +125,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
else
prm%P_nS_pos = prm%P
prm%P_nS_neg = prm%P
endif
end if
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dFloat('h_sl-sl'), &
phase_lattice(ph))
@ -161,7 +161,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
xi_0 = emptyRealArray
allocate(prm%xi_inf_f,prm%xi_inf_b,prm%h_0_f,prm%h_inf_f,prm%h_0_b,prm%h_inf_b,source=emptyRealArray)
allocate(prm%h_sl_sl(0,0))
endif slipActive
end if slipActive
!--------------------------------------------------------------------------------------------------
! allocate state arrays
@ -217,7 +217,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(kinehardening)')
enddo
end do
end function plastic_kinehardening_init
@ -258,7 +258,7 @@ pure module subroutine kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_pos(i) * prm%P(k,l,i) * prm%P_nS_pos(m,n,i) &
+ ddot_gamma_dtau_neg(i) * prm%P(k,l,i) * prm%P_nS_neg(m,n,i)
enddo
end do
end associate
@ -382,7 +382,7 @@ module subroutine plastic_kinehardening_results(ph,group)
'plastic shear','1',prm%systems_sl)
end select
enddo
end do
end associate
@ -424,7 +424,7 @@ pure subroutine kinetics(Mp,ph,en, &
tau_pos(i) = math_tensordot(Mp,prm%P_nS_pos(1:3,1:3,i)) - stt%chi(i,en)
tau_neg(i) = merge(math_tensordot(Mp,prm%P_nS_neg(1:3,1:3,i)) - stt%chi(i,en), &
0.0_pReal, prm%nonSchmidActive)
enddo
end do
where(dNeq0(tau_pos))
dot_gamma_pos = prm%dot_gamma_0 * merge(0.5_pReal,1.0_pReal, prm%nonSchmidActive) & ! 1/2 if non-Schmid active
@ -446,14 +446,14 @@ pure subroutine kinetics(Mp,ph,en, &
else where
ddot_gamma_dtau_pos = 0.0_pReal
end where
endif
end if
if (present(ddot_gamma_dtau_neg)) then
where(dNeq0(dot_gamma_neg))
ddot_gamma_dtau_neg = dot_gamma_neg*prm%n/tau_neg
else where
ddot_gamma_dtau_neg = 0.0_pReal
end where
endif
end if
end associate

10
src/phase_mechanical_plastic_none.f90
View File

@ -22,16 +22,16 @@ module function plastic_none_init() result(myPlasticity)
myPlasticity = plastic_active('none')
if(count(myPlasticity) == 0) return
if (count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:none init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:none init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
phases => config_material%get('phase')
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
call phase_allocateState(plasticState(ph),count(material_phaseID == ph),0,0,0)
enddo
end do
end function plastic_none_init

195
src/phase_mechanical_plastic_nonlocal.f90
View File

@ -19,9 +19,6 @@ submodule(phase:plastic) nonlocal
type(tGeometry), dimension(:), allocatable :: geom
real(pReal), parameter :: &
kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin
! storage order of dislocation types
integer, dimension(*), parameter :: &
sgl = [1,2,3,4,5,6,7,8] !< signed (single)
@ -197,19 +194,19 @@ module function plastic_nonlocal_init() result(myPlasticity)
myPlasticity = plastic_active('nonlocal')
Ninstances = count(myPlasticity)
if(Ninstances == 0) then
if (Ninstances == 0) then
call geometry_plastic_nonlocal_disable
return
endif
end if
print'(/,a)', ' <<<+- phase:mechanical:plastic:nonlocal init -+>>>'
print'(a,i0)', ' # phases: ',Ninstances; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:nonlocal init -+>>>'
print'(/,a,i0)', ' # phases: ',Ninstances; flush(IO_STDOUT)
print*, 'C. Reuber et al., Acta Materialia 71:333–348, 2014'
print*, 'https://doi.org/10.1016/j.actamat.2014.03.012'//IO_EOL
print'(/,1x,a)', 'C. Reuber et al., Acta Materialia 71:333–348, 2014'
print'( 1x,a)', 'https://doi.org/10.1016/j.actamat.2014.03.012'//IO_EOL
print*, 'C. Kords, Dissertation RWTH Aachen, 2014'
print*, 'http://publications.rwth-aachen.de/record/229993'
print'(/,1x,a)', 'C. Kords, Dissertation RWTH Aachen, 2014'
print'( 1x,a)', 'http://publications.rwth-aachen.de/record/229993'
phases => config_material%get('phase')
@ -224,7 +221,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
allocate(dependentState(phases%length))
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph), &
st0 => state0(ph), del => deltaState(ph), dst => dependentState(ph))
@ -242,9 +239,6 @@ module function plastic_nonlocal_init() result(myPlasticity)
prm%atol_rho = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal)
prm%mu = elastic_mu(ph)
prm%nu = elastic_nu(ph)
ini%N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
prm%sum_N_sl = sum(abs(ini%N_sl))
slipActive: if (prm%sum_N_sl > 0) then
@ -259,7 +253,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
else
prm%P_nS_pos = prm%P_sl
prm%P_nS_neg = prm%P_sl
endif
end if
prm%h_sl_sl = lattice_interaction_SlipBySlip(ini%N_sl,pl%get_as1dFloat('h_sl-sl'), &
phase_lattice(ph))
@ -280,8 +274,8 @@ module function plastic_nonlocal_init() result(myPlasticity)
if (all(dEq0 (math_cross(prm%slip_direction(1:3,s1),prm%slip_direction(1:3,s2)))) .and. &
any(dNeq0(math_cross(prm%slip_normal (1:3,s1),prm%slip_normal (1:3,s2))))) &
prm%colinearSystem(s1) = s2
enddo
enddo
end do
end do
ini%rho_u_ed_pos_0 = pl%get_as1dFloat('rho_u_ed_pos_0', requiredSize=size(ini%N_sl))
ini%rho_u_ed_neg_0 = pl%get_as1dFloat('rho_u_ed_neg_0', requiredSize=size(ini%N_sl))
@ -391,7 +385,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
if (prm%f_ed_mult < 0.0_pReal .or. prm%f_ed_mult > 1.0_pReal) &
extmsg = trim(extmsg)//' f_ed_mult'
endif slipActive
end if slipActive
!--------------------------------------------------------------------------------------------------
! allocate state arrays
@ -506,7 +500,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(nonlocal)')
enddo
end do
allocate(compatibility(2,maxval(param%sum_N_sl),maxval(param%sum_N_sl),nIPneighbors,&
discretization_nIPs,discretization_Nelems), source=0.0_pReal)
@ -527,24 +521,24 @@ module function plastic_nonlocal_init() result(myPlasticity)
do s = 1,param(ph)%sum_N_sl
l = l + 1
iRhoU(s,t,ph) = l
enddo
enddo
end do
end do
l = l + (4+2+1+1)*param(ph)%sum_N_sl ! immobile(4), dipole(2), shear, forest
do t = 1,4
do s = 1,param(ph)%sum_N_sl
l = l + 1
iV(s,t,ph) = l
enddo
enddo
end do
end do
do t = 1,2
do s = 1,param(ph)%sum_N_sl
l = l + 1
iD(s,t,ph) = l
enddo
enddo
end do
end do
if (iD(param(ph)%sum_N_sl,2,ph) /= plasticState(ph)%sizeState) &
error stop 'state indices not properly set (nonlocal)'
enddo
end do
end function plastic_nonlocal_init
@ -570,7 +564,9 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
n
real(pReal) :: &
FVsize, &
nRealNeighbors ! number of really existing neighbors
nRealNeighbors, & ! number of really existing neighbors
mu, &
nu
integer, dimension(2) :: &
neighbors
real(pReal), dimension(2) :: &
@ -609,6 +605,8 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
associate(prm => param(ph),dst => dependentState(ph), stt => state(ph))
mu = elastic_mu(ph,en)
nu = elastic_nu(ph,en)
rho = getRho(ph,en)
stt%rho_forest(:,en) = matmul(prm%forestProjection_Edge, sum(abs(rho(:,edg)),2)) &
@ -625,9 +623,9 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
/ log(0.35_pReal * prm%b_sl * 1e6_pReal))** 2.0_pReal,2,prm%sum_N_sl)
else
myInteractionMatrix = prm%h_sl_sl
endif
end if
dst%tau_pass(:,en) = prm%mu * prm%b_sl &
dst%tau_pass(:,en) = mu * prm%b_sl &
* sqrt(matmul(myInteractionMatrix,sum(abs(rho),2)))
!*** calculate the dislocation stress of the neighboring excess dislocation densities
@ -680,14 +678,14 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
connection_latticeConf(1:3,n) = 0.0_pReal
rho_edg_delta_neighbor(:,n) = rho_edg_delta
rho_scr_delta_neighbor(:,n) = rho_scr_delta
endif
end if
else
! free surface -> use central values instead
connection_latticeConf(1:3,n) = 0.0_pReal
rho_edg_delta_neighbor(:,n) = rho_edg_delta
rho_scr_delta_neighbor(:,n) = rho_scr_delta
endif
enddo
end if
end do
neighbor_rhoExcess(1,:,:) = rho_edg_delta_neighbor
neighbor_rhoExcess(2,:,:) = rho_scr_delta_neighbor
@ -709,12 +707,12 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
- connection_latticeConf(1:3,neighbors(2))
rhoExcessDifferences(dir) = neighbor_rhoExcess(c,s,neighbors(1)) &
- neighbor_rhoExcess(c,s,neighbors(2))
enddo
end do
invConnections = math_inv33(connections)
if (all(dEq0(invConnections))) call IO_error(-1,ext_msg='back stress calculation: inversion error')
rhoExcessGradient(c) = math_inner(m(1:3,s,c), matmul(invConnections,rhoExcessDifferences))
enddo
end do
! ... plus gradient from deads ...
rhoExcessGradient(1) = rhoExcessGradient(1) + sum(rho(s,imm_edg)) / FVsize
@ -728,11 +726,11 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
where(rhoTotal > 0.0_pReal) rhoExcessGradient_over_rho = rhoExcessGradient / rhoTotal
! ... gives the local stress correction when multiplied with a factor
dst%tau_back(s,en) = - prm%mu * prm%b_sl(s) / (2.0_pReal * PI) &
* ( rhoExcessGradient_over_rho(1) / (1.0_pReal - prm%nu) &
dst%tau_back(s,en) = - mu * prm%b_sl(s) / (2.0_pReal * PI) &
* ( rhoExcessGradient_over_rho(1) / (1.0_pReal - nu) &
+ rhoExcessGradient_over_rho(2))
enddo
endif
end do
end if
end associate
@ -790,8 +788,8 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
else
tauNS(s,3) = math_tensordot(Mp, +prm%P_nS_neg(1:3,1:3,s))
tauNS(s,4) = math_tensordot(Mp, -prm%P_nS_pos(1:3,1:3,s))
endif
enddo
end if
end do
tauNS = tauNS + spread(dst%tau_back(:,en),2,4)
tau = tau + dst%tau_back(:,en)
@ -807,12 +805,12 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
do t = 3,4
call kinetics(v(:,t), dv_dtau(:,t), dv_dtauNS(:,t), &
tau, tauNS(:,t), dst%tau_pass(:,en),2,Temperature, ph)
enddo
end do
else
v(:,3:4) = spread(v(:,1),2,2)
dv_dtau(:,3:4) = spread(dv_dtau(:,1),2,2)
dv_dtauNS(:,3:4) = spread(dv_dtauNS(:,1),2,2)
endif
end if
stt%v(:,en) = pack(v,.true.)
@ -833,7 +831,7 @@ module subroutine nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
+ prm%P_sl(i,j,s) &
* (+ prm%P_nS_pos(k,l,s) * rhoSgl(s,3) * dv_dtauNS(s,3) &
- prm%P_nS_neg(k,l,s) * rhoSgl(s,4) * dv_dtauNS(s,4)) * prm%b_sl(s)
enddo
end do
end associate
@ -855,6 +853,9 @@ module subroutine plastic_nonlocal_deltaState(Mp,ph,en)
c, & ! character of dislocation
t, & ! type of dislocation
s ! index of my current slip system
real(pReal) :: &
mu, &
nu
real(pReal), dimension(param(ph)%sum_N_sl,10) :: &
deltaRhoRemobilization, & ! density increment by remobilization
deltaRhoDipole2SingleStress ! density increment by dipole dissociation (by stress change)
@ -869,9 +870,12 @@ module subroutine plastic_nonlocal_deltaState(Mp,ph,en)
dUpper, & ! current maximum stable dipole distance for edges and screws
dUpperOld, & ! old maximum stable dipole distance for edges and screws
deltaDUpper ! change in maximum stable dipole distance for edges and screws
associate(prm => param(ph),dst => dependentState(ph),del => deltaState(ph))
mu = elastic_mu(ph,en)
nu = elastic_nu(ph,en)
!*** shortcut to state variables
forall (s = 1:prm%sum_N_sl, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,ph),en)
forall (s = 1:prm%sum_N_sl, c = 1:2) dUpperOld(s,c) = plasticState(ph)%state(iD(s,c,ph),en)
@ -899,10 +903,10 @@ module subroutine plastic_nonlocal_deltaState(Mp,ph,en)
do s = 1,prm%sum_N_sl
tau(s) = math_tensordot(Mp, prm%P_sl(1:3,1:3,s)) +dst%tau_back(s,en)
if (abs(tau(s)) < 1.0e-15_pReal) tau(s) = 1.0e-15_pReal
enddo
end do
dUpper(:,1) = prm%mu * prm%b_sl/(8.0_pReal * PI * (1.0_pReal - prm%nu) * abs(tau))
dUpper(:,2) = prm%mu * prm%b_sl/(4.0_pReal * PI * abs(tau))
dUpper(:,1) = mu * prm%b_sl/(8.0_pReal * PI * (1.0_pReal - nu) * abs(tau))
dUpper(:,2) = mu * prm%b_sl/(4.0_pReal * PI * abs(tau))
where(dNeq0(sqrt(sum(abs(rho(:,edg)),2)))) &
dUpper(:,1) = min(1.0_pReal/sqrt(sum(abs(rho(:,edg)),2)),dUpper(:,1))
@ -975,15 +979,20 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
dLower, & !< minimum stable dipole distance for edges and screws
dUpper !< current maximum stable dipole distance for edges and screws
real(pReal) :: &
D_SD
D_SD, &
mu, &
nu
if (timestep <= 0.0_pReal) then
plasticState(ph)%dotState = 0.0_pReal
return
endif
end if
associate(prm => param(ph), dst => dependentState(ph), dot => dotState(ph), stt => state(ph))
mu = elastic_mu(ph,en)
nu = elastic_nu(ph,en)
tau = 0.0_pReal
dot_gamma = 0.0_pReal
@ -1002,11 +1011,11 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
do s = 1,prm%sum_N_sl
tau(s) = math_tensordot(Mp, prm%P_sl(1:3,1:3,s)) + dst%tau_back(s,en)
if (abs(tau(s)) < 1.0e-15_pReal) tau(s) = 1.0e-15_pReal
enddo
end do
dLower = prm%minDipoleHeight
dUpper(:,1) = prm%mu * prm%b_sl/(8.0_pReal * PI * (1.0_pReal - prm%nu) * abs(tau))
dUpper(:,2) = prm%mu * prm%b_sl/(4.0_pReal * PI * abs(tau))
dUpper(:,1) = mu * prm%b_sl/(8.0_pReal * PI * (1.0_pReal - nu) * abs(tau))
dUpper(:,2) = mu * prm%b_sl/(4.0_pReal * PI * abs(tau))
where(dNeq0(sqrt(sum(abs(rho(:,edg)),2)))) &
dUpper(:,1) = min(1.0_pReal/sqrt(sum(abs(rho(:,edg)),2)),dUpper(:,1))
@ -1032,7 +1041,7 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
rhoDotMultiplication(:,1:4) = spread( &
(sum(abs(dot_gamma(:,1:2)),2) * prm%f_ed_mult + sum(abs(dot_gamma(:,3:4)),2)) &
* sqrt(stt%rho_forest(:,en)) / prm%i_sl / prm%b_sl, 2, 4) ! eq. 3.26
endif isBCC
end if isBCC
forall (s = 1:prm%sum_N_sl, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,ph),en)
@ -1062,7 +1071,7 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
+ abs(rhoDotSingle2DipoleGlide(:,2*c+4)) &
- rhoDotSingle2DipoleGlide(:,2*c-1) &
- rhoDotSingle2DipoleGlide(:,2*c)
enddo
end do
! athermal annihilation
@ -1082,9 +1091,9 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
! thermally activated annihilation of edge dipoles by climb
rhoDotThermalAnnihilation = 0.0_pReal
D_SD = prm%D_0 * exp(-prm%Q_cl / (kB * Temperature)) ! eq. 3.53
v_climb = D_SD * prm%mu * prm%V_at &
/ (PI * (1.0_pReal-prm%nu) * (dUpper(:,1) + dLower(:,1)) * kB * Temperature) ! eq. 3.54
D_SD = prm%D_0 * exp(-prm%Q_cl / (K_B * Temperature)) ! eq. 3.53
v_climb = D_SD * mu * prm%V_at &
/ (PI * (1.0_pReal-nu) * (dUpper(:,1) + dLower(:,1)) * K_B * Temperature) ! eq. 3.54
forall (s = 1:prm%sum_N_sl, dUpper(s,1) > dLower(s,1)) &
rhoDotThermalAnnihilation(s,9) = max(- 4.0_pReal * rhoDip(s,1) * v_climb(s) / (dUpper(s,1) - dLower(s,1)), &
- rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) &
@ -1103,13 +1112,13 @@ module subroutine nonlocal_dotState(Mp, Temperature,timestep, &
if (debugConstitutive%extensive) then
print'(a,i5,a,i2)', '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip
print'(a)', '<< CONST >> enforcing cutback !!!'
endif
end if
#endif
plasticState(ph)%dotState = IEEE_value(1.0_pReal,IEEE_quiet_NaN)
else
dot%rho(:,en) = pack(rhoDot,.true.)
dot%gamma(:,en) = sum(dot_gamma,2)
endif
end if
end associate
@ -1217,11 +1226,11 @@ function rhoDotFlux(timestep,ph,en,ip,el)
> IPvolume(ip,el) / maxval(IParea(:,ip,el))), &
' at a timestep of ',timestep
print*, '<< CONST >> enforcing cutback !!!'
endif
end if
#endif
rhoDotFlux = IEEE_value(1.0_pReal,IEEE_quiet_NaN) ! enforce cutback
return
endif
end if
!*** be aware of the definition of slip_transverse = slip_direction x slip_normal !!!
@ -1255,7 +1264,7 @@ function rhoDotFlux(timestep,ph,en,ip,el)
Favg = 0.5_pReal * (my_F + neighbor_F)
else ! if no neighbor, take my value as average
Favg = my_F
endif
end if
neighbor_v0 = 0.0_pReal ! needed for check of sign change in flux density below
@ -1300,10 +1309,10 @@ function rhoDotFlux(timestep,ph,en,ip,el)
rhoDotFlux(:,topp) = rhoDotFlux(:,topp) &
+ lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2.0_pReal ! transferring to opposite signed mobile dislocation type
endif
enddo
enddo
endif; endif
end if
end do
end do
end if; end if
!* FLUX FROM ME TO MY NEIGHBOR
@ -1330,20 +1339,20 @@ function rhoDotFlux(timestep,ph,en,ip,el)
transmissivity = sum(compatibility(c,:,s,n,ip,el)**2.0_pReal) ! overall transmissivity from this slip system to my neighbor
else ! sign change in flux density means sign change in stress which does not allow for dislocations to arive at the neighbor
transmissivity = 0.0_pReal
endif
end if
lineLength = my_rhoSgl0(s,t) * v0(s,t) &
* math_inner(m(1:3,s,t), normal_me2neighbor) * area ! positive line length of mobiles that wants to leave through this interface
rhoDotFlux(s,t) = rhoDotFlux(s,t) - lineLength / IPvolume(ip,el) ! subtract dislocation flux from current type
rhoDotFlux(s,t+4) = rhoDotFlux(s,t+4) &
+ lineLength / IPvolume(ip,el) * (1.0_pReal - transmissivity) &
* sign(1.0_pReal, v0(s,t)) ! dislocation flux that is not able to leave through interface (because of low transmissivity) will remain as immobile single density at the material point
endif
enddo
enddo
endif; endif
end if
end do
end do
end if; end if
enddo neighbors
endif
end do neighbors
end if
end associate
@ -1433,7 +1442,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
mis%rotate(prm%slip_normal(1:3,s2)))) &
* abs(math_inner(prm%slip_direction(1:3,s1), &
mis%rotate(prm%slip_direction(1:3,s2))))
enddo neighborSlipSystems
end do neighborSlipSystems
my_compatibilitySum = 0.0_pReal
belowThreshold = .true.
@ -1446,15 +1455,15 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
my_compatibility(:,:,s1,n) = sign((1.0_pReal - my_compatibilitySum)/nThresholdValues,&
my_compatibility(:,:,s1,n))
my_compatibilitySum = my_compatibilitySum + nThresholdValues * thresholdValue
enddo
end do
where(belowThreshold) my_compatibility(1,:,s1,n) = 0.0_pReal
where(belowThreshold) my_compatibility(2,:,s1,n) = 0.0_pReal
enddo mySlipSystems
endif
end do mySlipSystems
end if
enddo neighbors
end do neighbors
compatibility(:,:,:,:,i,e) = my_compatibility
@ -1532,7 +1541,7 @@ module subroutine plastic_nonlocal_results(ph,group)
'passing stress for slip','Pa', prm%systems_sl)
end select
enddo
end do
end associate
@ -1581,7 +1590,7 @@ subroutine stateInit(ini,phase,Nentries)
s = nint(rnd(2)*real(sum(ini%N_sl),pReal)*4.0_pReal + 0.5_pReal)
meanDensity = meanDensity + densityBinning * geom(phase)%V_0(e) / totalVolume
stt%rhoSglMobile(s,e) = densityBinning
enddo
end do
else ! homogeneous distribution with noise
do e = 1, Nentries
do f = 1,size(ini%N_sl,1)
@ -1594,12 +1603,12 @@ subroutine stateInit(ini,phase,Nentries)
stt%rho_sgl_mob_edg_neg(s,e) = ini%rho_u_ed_neg_0(f) + noise(1)
stt%rho_sgl_mob_scr_pos(s,e) = ini%rho_u_sc_pos_0(f) + noise(2)
stt%rho_sgl_mob_scr_neg(s,e) = ini%rho_u_sc_neg_0(f) + noise(2)
enddo
end do
stt%rho_dip_edg(from:upto,e) = ini%rho_d_ed_0(f)
stt%rho_dip_scr(from:upto,e) = ini%rho_d_sc_0(f)
enddo
enddo
endif
end do
end do
end if
end associate
@ -1659,9 +1668,9 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, T,
activationEnergy_P = criticalStress_P * activationVolume_P
tauRel_P = min(1.0_pReal, tauEff / criticalStress_P)
tPeierls = 1.0_pReal / prm%nu_a &
* exp(activationEnergy_P / (kB * T) &
* exp(activationEnergy_P / (K_B * T) &
* (1.0_pReal - tauRel_P**prm%p)**prm%q)
dtPeierls_dtau = merge(tPeierls * prm%p * prm%q * activationVolume_P / (kB * T) &
dtPeierls_dtau = merge(tPeierls * prm%p * prm%q * activationVolume_P / (K_B * T) &
* (1.0_pReal - tauRel_P**prm%p)**(prm%q-1.0_pReal) * tauRel_P**(prm%p-1.0_pReal), &
0.0_pReal, &
tauEff < criticalStress_P)
@ -1673,8 +1682,8 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, T,
criticalStress_S = prm%Q_sol / activationVolume_S
tauRel_S = min(1.0_pReal, tauEff / criticalStress_S)
tSolidSolution = 1.0_pReal / prm%nu_a &
* exp(prm%Q_sol / (kB * T)* (1.0_pReal - tauRel_S**prm%p)**prm%q)
dtSolidSolution_dtau = merge(tSolidSolution * prm%p * prm%q * activationVolume_S / (kB * T) &
* exp(prm%Q_sol / (K_B * T)* (1.0_pReal - tauRel_S**prm%p)**prm%q)
dtSolidSolution_dtau = merge(tSolidSolution * prm%p * prm%q * activationVolume_S / (K_B * T) &
* (1.0_pReal - tauRel_S**prm%p)**(prm%q-1.0_pReal)* tauRel_S**(prm%p-1.0_pReal), &
0.0_pReal, &
tauEff < criticalStress_S)
@ -1688,8 +1697,8 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, T,
dv_dtau(s) = v(s)**2.0_pReal * (dtSolidSolution_dtau / lambda_S + prm%B / (prm%b_sl(s) * tauEff**2.0_pReal))
dv_dtauNS(s) = v(s)**2.0_pReal * dtPeierls_dtau / lambda_P
endif
enddo
end if
end do
end associate
@ -1760,8 +1769,8 @@ subroutine storeGeometry(ph)
do ce = 1, size(material_homogenizationEntry,1)
do co = 1, homogenization_maxNconstituents
if (material_phaseID(co,ce) == ph) geom(ph)%V_0(material_phaseEntry(co,ce)) = V(ce)
enddo
enddo
end do
end do
end subroutine

30
src/phase_mechanical_plastic_phenopowerlaw.f90
View File

@ -95,8 +95,8 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
myPlasticity = plastic_active('phenopowerlaw')
if(count(myPlasticity) == 0) return
print'(/,a)', ' <<<+- phase:mechanical:plastic:phenopowerlaw init -+>>>'
print'(a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:phenopowerlaw init -+>>>'
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -105,7 +105,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
allocate(dotState(phases%length))
do ph = 1, phases%length
if(.not. myPlasticity(ph)) cycle
if (.not. myPlasticity(ph)) cycle
associate(prm => param(ph), dot => dotState(ph), stt => state(ph))
@ -129,7 +129,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
else
prm%P_nS_pos = prm%P_sl
prm%P_nS_neg = prm%P_sl
endif
end if
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dFloat('h_sl-sl'),phase_lattice(ph))
xi_0_sl = pl%get_as1dFloat('xi_0_sl', requiredSize=size(N_sl))
@ -158,7 +158,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
xi_0_sl = emptyRealArray
allocate(prm%xi_inf_sl,prm%h_int,source=emptyRealArray)
allocate(prm%h_sl_sl(0,0))
endif slipActive
end if slipActive
!--------------------------------------------------------------------------------------------------
! twin related parameters
@ -192,7 +192,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
xi_0_tw = emptyRealArray
allocate(prm%gamma_char,source=emptyRealArray)
allocate(prm%h_tw_tw(0,0))
endif twinActive
end if twinActive
!--------------------------------------------------------------------------------------------------
! slip-twin related parameters
@ -206,7 +206,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
allocate(prm%h_sl_tw(prm%sum_N_sl,prm%sum_N_tw)) ! at least one dimension is 0
allocate(prm%h_tw_sl(prm%sum_N_tw,prm%sum_N_sl)) ! at least one dimension is 0
prm%h_0_tw_sl = 0.0_pReal
endif slipAndTwinActive
end if slipAndTwinActive
!--------------------------------------------------------------------------------------------------
! output pararameters
@ -263,7 +263,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
! exit if any parameter is out of range
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(phenopowerlaw)')
enddo
end do
end function plastic_phenopowerlaw_init
@ -306,7 +306,7 @@ pure module subroutine phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_sl_pos(i) * prm%P_sl(k,l,i) * prm%P_nS_pos(m,n,i) &
+ ddot_gamma_dtau_sl_neg(i) * prm%P_sl(k,l,i) * prm%P_nS_neg(m,n,i)
enddo slipSystems
end do slipSystems
call kinetics_tw(Mp,ph,en,dot_gamma_tw,ddot_gamma_dtau_tw)
twinSystems: do i = 1, prm%sum_N_tw
@ -314,7 +314,7 @@ pure module subroutine phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ ddot_gamma_dtau_tw(i)*prm%P_tw(k,l,i)*prm%P_tw(m,n,i)
enddo twinSystems
end do twinSystems
end associate
@ -397,7 +397,7 @@ module subroutine plastic_phenopowerlaw_results(ph,group)
end select
enddo
end do
end associate
@ -438,7 +438,7 @@ pure subroutine kinetics_sl(Mp,ph,en, &
tau_sl_pos(i) = math_tensordot(Mp,prm%P_nS_pos(1:3,1:3,i))
tau_sl_neg(i) = merge(math_tensordot(Mp,prm%P_nS_neg(1:3,1:3,i)), &
0.0_pReal, prm%nonSchmidActive)
enddo
end do
where(dNeq0(tau_sl_pos))
dot_gamma_sl_pos = prm%dot_gamma_0_sl * merge(0.5_pReal,1.0_pReal, prm%nonSchmidActive) & ! 1/2 if non-Schmid active
@ -460,14 +460,14 @@ pure subroutine kinetics_sl(Mp,ph,en, &
else where
ddot_gamma_dtau_sl_pos = 0.0_pReal
end where
endif
end if
if (present(ddot_gamma_dtau_sl_neg)) then
where(dNeq0(dot_gamma_sl_neg))
ddot_gamma_dtau_sl_neg = dot_gamma_sl_neg*prm%n_sl/tau_sl_neg
else where
ddot_gamma_dtau_sl_neg = 0.0_pReal
end where
endif
end if
end associate
@ -517,7 +517,7 @@ pure subroutine kinetics_tw(Mp,ph,en,&
else where
ddot_gamma_dtau_tw = 0.0_pReal
end where
endif
end if
end associate

2
src/phase_thermal.f90
View File

@ -86,7 +86,7 @@ module subroutine thermal_init(phases)
Nmembers
print'(/,a)', ' <<<+- phase:thermal init -+>>>'
print'(/,1x,a)', '<<<+- phase:thermal init -+>>>'
allocate(current(phases%length))

14
src/phase_thermal_dissipation.f90
View File

@ -36,8 +36,8 @@ module function dissipation_init(source_length) result(mySources)
mySources = thermal_active('dissipation',source_length)
if(count(mySources) == 0) return
print'(/,a)', ' <<<+- phase:thermal:dissipation init -+>>>'
print'(a,i2)', ' # phases: ',count(mySources); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:thermal:dissipation init -+>>>'
print'(/,a,i2)', ' # phases: ',count(mySources); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -45,11 +45,11 @@ module function dissipation_init(source_length) result(mySources)
do ph = 1, phases%length
phase => phases%get(ph)
if(count(mySources(:,ph)) == 0) cycle !ToDo: error if > 1
if (count(mySources(:,ph)) == 0) cycle !ToDo: error if > 1
thermal => phase%get('thermal')
sources => thermal%get('source')
do so = 1, sources%length
if(mySources(so,ph)) then
if (mySources(so,ph)) then
associate(prm => param(ph))
src => sources%get(so)
@ -58,9 +58,9 @@ module function dissipation_init(source_length) result(mySources)
call phase_allocateState(thermalState(ph)%p(so),Nmembers,0,0,0)
end associate
endif
enddo
enddo
end if
end do
end do
end function dissipation_init

16
src/phase_thermal_externalheat.f90
View File

@ -43,8 +43,8 @@ module function externalheat_init(source_length) result(mySources)
mySources = thermal_active('externalheat',source_length)
if(count(mySources) == 0) return
print'(/,a)', ' <<<+- phase:thermal:externalheat init -+>>>'
print'(a,i2)', ' # phases: ',count(mySources); flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- phase:thermal:externalheat init -+>>>'
print'(/,a,i2)', ' # phases: ',count(mySources); flush(IO_STDOUT)
phases => config_material%get('phase')
@ -53,11 +53,11 @@ module function externalheat_init(source_length) result(mySources)
do ph = 1, phases%length
phase => phases%get(ph)
if(count(mySources(:,ph)) == 0) cycle
if (count(mySources(:,ph)) == 0) cycle
thermal => phase%get('thermal')
sources => thermal%get('source')
do so = 1, sources%length
if(mySources(so,ph)) then
if (mySources(so,ph)) then
source_thermal_externalheat_offset(ph) = so
associate(prm => param(ph))
src => sources%get(so)
@ -70,9 +70,9 @@ module function externalheat_init(source_length) result(mySources)
Nmembers = count(material_phaseID == ph)
call phase_allocateState(thermalState(ph)%p(so),Nmembers,1,1,0)
end associate
endif
enddo
enddo
end if
end do
end do
end function externalheat_init
@ -125,7 +125,7 @@ module function externalheat_f_T(ph,en) result(f_T)
f_T = prm%f_T(interval ) * (1.0_pReal - frac_time) + &
prm%f_T(interval+1) * frac_time ! interpolate heat rate between segment boundaries...
! ...or extrapolate if outside of bounds
enddo
end do
end associate
end function externalheat_f_T

16
src/prec.f90
View File

@ -69,15 +69,15 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine prec_init
print'(/,a)', ' <<<+- prec init -+>>>'
print'(/,1x,a)', '<<<+- prec init -+>>>'
print'(a,i3)', ' Size of integer in bit: ',bit_size(0)
print'(a,i19)', ' Maximum value: ',huge(0)
print'(/,a,i3)', ' Size of float in bit: ',storage_size(0.0_pReal)
print'(a,e10.3)', ' Maximum value: ',huge(0.0_pReal)
print'(a,e10.3)', ' Minimum value: ',PREAL_MIN
print'(a,e10.3)', ' Epsilon value: ',PREAL_EPSILON
print'(a,i3)', ' Decimal precision: ',precision(0.0_pReal)
print'(/,a,i3)', ' integer size / bit: ',bit_size(0)
print'( a,i19)', ' maximum value: ',huge(0)
print'(/,a,i3)', ' float size / bit: ',storage_size(0.0_pReal)
print'( a,e10.3)', ' maximum value: ',huge(0.0_pReal)
print'( a,e10.3)', ' minimum value: ',PREAL_MIN
print'( a,e10.3)', ' epsilon value: ',PREAL_EPSILON
print'( a,i3)', ' decimal precision: ',precision(0.0_pReal)
call selfTest

42
src/results.f90
View File

@ -70,10 +70,10 @@ subroutine results_init(restart)
character(len=:), allocatable :: date
print'(/,a)', ' <<<+- results init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- results init -+>>>'; flush(IO_STDOUT)
print*, 'M. Diehl et al., Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017'
print*, 'https://doi.org/10.1007/s40192-017-0084-5'//IO_EOL
print'(/,1x,a)', 'M. Diehl et al., Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017'
print'( 1x,a)', 'https://doi.org/10.1007/s40192-017-0084-5'
if (.not. restart) then
resultsFile = HDF5_openFile(getSolverJobName()//'.hdf5','w')
@ -98,7 +98,7 @@ subroutine results_init(restart)
call results_closeGroup(results_addGroup('setup'))
call results_addAttribute('description','input data used to run the simulation','setup')
call h5gmove_f(resultsFile,'tmp','setup/previous',hdferr)
endif
end if
call results_closeJobFile
@ -222,7 +222,7 @@ subroutine results_addAttribute_str(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_str
@ -241,7 +241,7 @@ subroutine results_addAttribute_int(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_int
@ -260,7 +260,7 @@ subroutine results_addAttribute_real(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_real
@ -279,7 +279,7 @@ subroutine results_addAttribute_str_array(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_str_array
@ -298,7 +298,7 @@ subroutine results_addAttribute_int_array(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_int_array
@ -317,7 +317,7 @@ subroutine results_addAttribute_real_array(attrLabel,attrValue,path)
call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
else
call HDF5_addAttribute(resultsFile,attrLabel, attrValue)
endif
end if
end subroutine results_addAttribute_real_array
@ -390,7 +390,7 @@ subroutine results_writeVectorDataset_real(dataset,group,label,description,SIuni
if (present(systems)) then
if (size(systems)*size(dataset,2) == 0 ) return !ToDo: maybe also implement for other results_write (not sure about scalar)
endif
end if
groupHandle = results_openGroup(group)
call HDF5_write(dataset,groupHandle,label)
@ -422,7 +422,7 @@ subroutine results_writeTensorDataset_real(dataset,group,label,description,SIuni
transposed_ = transposed
else
transposed_ = .true.
endif
end if
groupHandle = results_openGroup(group)
if(transposed_) then
@ -430,11 +430,11 @@ subroutine results_writeTensorDataset_real(dataset,group,label,description,SIuni
allocate(dataset_transposed,mold=dataset)
do i=1,size(dataset_transposed,3)
dataset_transposed(:,:,i) = transpose(dataset(:,:,i))
enddo
end do
call HDF5_write(dataset_transposed,groupHandle,label)
else
call HDF5_write(dataset,groupHandle,label)
endif
end if
call executionStamp(group//'/'//label,description,SIunit)
call HDF5_closeGroup(groupHandle)
@ -456,7 +456,7 @@ subroutine results_writeVectorDataset_int(dataset,group,label,description,SIunit
if (present(systems)) then
if (size(systems)*size(dataset,2) == 0 ) return !ToDo: maybe also implement for other results_write (not sure about scalar)
endif
end if
groupHandle = results_openGroup(group)
call HDF5_write(dataset,groupHandle,label)
@ -542,16 +542,16 @@ subroutine results_mapping_phase(ID,entry,label)
do co = 1, size(ID,1)
do ce = 1, size(ID,2)
entryOffset(ID(co,ce),worldrank) = entryOffset(ID(co,ce),worldrank) +1
enddo
enddo
end do
end do
call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)! get offset at each process
if(ierr /= 0) error stop 'MPI error'
entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
do co = 1, size(ID,1)
do ce = 1, size(ID,2)
entryGlobal(co,ce) = entry(co,ce) -1 + entryOffset(ID(co,ce),worldrank)
enddo
enddo
end do
end do
#endif
myShape = int([size(ID,1),writeSize(worldrank)], HSIZE_T)
@ -694,13 +694,13 @@ subroutine results_mapping_homogenization(ID,entry,label)
entryOffset = 0
do ce = 1, size(ID,1)
entryOffset(ID(ce),worldrank) = entryOffset(ID(ce),worldrank) +1
enddo
end do
call MPI_Allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,MPI_COMM_WORLD,ierr)! get offset at each process
if(ierr /= 0) error stop 'MPI error'
entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
do ce = 1, size(ID,1)
entryGlobal(ce) = entry(ce) -1 + entryOffset(ID(ce),worldrank)
enddo
end do
#endif
myShape = int([writeSize(worldrank)], HSIZE_T)

29
src/rotations.f90
View File

@ -75,7 +75,6 @@ module rotations
procedure, public :: rotVector
procedure, public :: rotTensor2
procedure, public :: rotTensor4
procedure, public :: rotTensor4sym
procedure, public :: misorientation
procedure, public :: standardize
end type rotation
@ -103,10 +102,10 @@ contains
!--------------------------------------------------------------------------------------------------
subroutine rotations_init
print'(/,a)', ' <<<+- rotations init -+>>>'; flush(IO_STDOUT)
print'(/,1x,a)', '<<<+- rotations init -+>>>'; flush(IO_STDOUT)
print*, 'D. Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015'
print*, 'https://doi.org/10.1088/0965-0393/23/8/083501'
print'(/,1x,a)', 'D. Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015'
print'( 1x,a)', 'https://doi.org/10.1088/0965-0393/23/8/083501'
call selfTest
@ -371,27 +370,6 @@ pure function rotTensor4(self,T,active) result(tRot)
end function rotTensor4
!---------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief rotate a symmetric rank-4 tensor stored as (6,6) passively (default) or actively
!! ToDo: Need to check active/passive !!!
!---------------------------------------------------------------------------------------------------
pure function rotTensor4sym(self,T,active) result(tRot)
real(pReal), dimension(6,6) :: tRot
class(rotation), intent(in) :: self
real(pReal), intent(in), dimension(6,6) :: T
logical, intent(in), optional :: active
if (present(active)) then
tRot = math_sym3333to66(rotTensor4(self,math_66toSym3333(T),active))
else
tRot = math_sym3333to66(rotTensor4(self,math_66toSym3333(T)))
endif
end function rotTensor4sym
!---------------------------------------------------------------------------------------------------
!> @brief misorientation
!---------------------------------------------------------------------------------------------------
@ -400,6 +378,7 @@ pure elemental function misorientation(self,other)
type(rotation) :: misorientation
class(rotation), intent(in) :: self, other
misorientation%q = multiply_quaternion(other%q, conjugate_quaternion(self%q))
end function misorientation