diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 9c8e16073..3959a2d7e 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -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 diff --git a/PRIVATE b/PRIVATE index f730bcb8d..f177ee4d1 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit f730bcb8ddd7224011e70c57d0a5c03068532d2d +Subproject commit f177ee4d1e8619c41756d8e06df4d7054d2526da diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml index b29075173..9b06f92d9 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Mg.yaml @@ -6,12 +6,12 @@ references: output: [xi_sl, xi_tw] -N_sl: [3, 3, 0, 6, 0, 6] # basal, 1. prism, -, 1. pyr, -, 2. pyr -N_tw: [6, 0, 6] # tension, -, compression +N_sl: [3, 3, 0, 6, 0, 6] # basal, prism, -, 1. pyr, -, 2. pyr +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 diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml index 804cf4541..85fd2ee8e 100644 --- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml +++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml @@ -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 +N_sl: [3, 3, 0, 0, 12] # basal, 1. prism, -, -, 1. pyr 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 diff --git a/install/MarcMentat/apply_DAMASK_modifications.py b/install/MarcMentat/apply_DAMASK_modifications.py index 43bdce26e..3eb6825c1 100755 --- a/install/MarcMentat/apply_DAMASK_modifications.py +++ b/install/MarcMentat/apply_DAMASK_modifications.py @@ -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}') diff --git a/python/damask/VERSION b/python/damask/VERSION index f3e930998..cbf66449a 100644 --- a/python/damask/VERSION +++ b/python/damask/VERSION @@ -1 +1 @@ -v3.0.0-alpha5-90-gbb6655045 +v3.0.0-alpha5-191-gf32a78861 diff --git a/python/damask/_colormap.py b/python/damask/_colormap.py index 8c897e6ab..3060e99e0 100644 --- a/python/damask/_colormap.py +++ b/python/damask/_colormap.py @@ -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)) diff --git a/python/damask/_configmaterial.py b/python/damask/_configmaterial.py index 375d3e2ce..d1091aa76 100644 --- a/python/damask/_configmaterial.py +++ b/python/damask/_configmaterial.py @@ -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: diff --git a/python/damask/_grid.py b/python/damask/_grid.py index 978f5e5fb..135cc6b66 100644 --- a/python/damask/_grid.py +++ b/python/damask/_grid.py @@ -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})') ]) diff --git a/python/damask/solver/_marc.py b/python/damask/solver/_marc.py index c2de52dc6..1de16915d 100644 --- a/python/damask/solver/_marc.py +++ b/python/damask/solver/_marc.py @@ -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') diff --git a/python/tests/conftest.py b/python/tests/conftest.py index c4b6d1d6e..15495f9b8 100644 --- a/python/tests/conftest.py +++ b/python/tests/conftest.py @@ -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 diff --git a/python/tests/test_Colormap.py b/python/tests/test_Colormap.py index 81bf8d2f6..342165134 100644 --- a/python/tests/test_Colormap.py +++ b/python/tests/test_Colormap.py @@ -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']) diff --git a/python/tests/test_ConfigMaterial.py b/python/tests/test_ConfigMaterial.py index c968f429a..a713b636f 100644 --- a/python/tests/test_ConfigMaterial.py +++ b/python/tests/test_ConfigMaterial.py @@ -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): diff --git a/python/tests/test_Rotation.py b/python/tests/test_Rotation.py index 9d0f26bfc..2d623adf5 100644 --- a/python/tests/test_Rotation.py +++ b/python/tests/test_Rotation.py @@ -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)) diff --git a/src/CPFEM.f90 b/src/CPFEM.f90 index 4123af37e..8f1217a88 100644 --- a/src/CPFEM.f90 +++ b/src/CPFEM.f90 @@ -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) diff --git a/src/CPFEM2.f90 b/src/CPFEM2.f90 index 2bb8420b9..647befd30 100644 --- a/src/CPFEM2.f90 +++ b/src/CPFEM2.f90 @@ -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 diff --git a/src/DAMASK_Marc.f90 b/src/DAMASK_Marc.f90 index e4859b4ab..0525db323 100644 --- a/src/DAMASK_Marc.f90 +++ b/src/DAMASK_Marc.f90 @@ -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' diff --git a/src/DAMASK_interface.f90 b/src/DAMASK_interface.f90 index c0d149457..f5233f2f0 100644 --- a/src/DAMASK_interface.f90 +++ b/src/DAMASK_interface.f90 @@ -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 diff --git a/src/HDF5_utilities.f90 b/src/HDF5_utilities.f90 index 540ce6781..5e0e40646 100644 --- a/src/HDF5_utilities.f90 +++ b/src/HDF5_utilities.f90 @@ -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) diff --git a/src/IO.f90 b/src/IO.f90 index 717493006..ec7cf9704 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -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 diff --git a/src/YAML_types.f90 b/src/YAML_types.f90 index 8f81923a8..127f380cd 100644 --- a/src/YAML_types.f90 +++ b/src/YAML_types.f90 @@ -187,7 +187,7 @@ contains !-------------------------------------------------------------------------------------------------- subroutine YAML_types_init - print'(/,a)', ' <<<+- YAML_types init -+>>>' + print'(/,1x,a)', '<<<+- YAML_types init -+>>>' call selfTest diff --git a/src/base64.f90 b/src/base64.f90 index 2f91334b7..7bc00a1f9 100644 --- a/src/base64.f90 +++ b/src/base64.f90 @@ -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 diff --git a/src/commercialFEM_fileList.f90 b/src/commercialFEM_fileList.f90 index e1d53ca83..e67149dea 100644 --- a/src/commercialFEM_fileList.f90 +++ b/src/commercialFEM_fileList.f90 @@ -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" diff --git a/src/config.f90 b/src/config.f90 index 0dfb8c878..aaf6fee1a 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -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 diff --git a/src/constants.f90 b/src/constants.f90 new file mode 100644 index 000000000..dd26ce78c --- /dev/null +++ b/src/constants.f90 @@ -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 diff --git a/src/discretization.f90 b/src/discretization.f90 index 17077d5aa..c79c72b5e 100644 --- a/src/discretization.f90 +++ b/src/discretization.f90 @@ -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 diff --git a/src/element.f90 b/src/element.f90 index b061f942d..c8e3b0416 100644 --- a/src/element.f90 +++ b/src/element.f90 @@ -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 diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90 index fcfe5853c..de324e0f5 100644 --- a/src/grid/DAMASK_grid.f90 +++ b/src/grid/DAMASK_grid.f90 @@ -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 ;) diff --git a/src/grid/discretization_grid.f90 b/src/grid/discretization_grid.f90 index 69746bbe3..ddc9efd80 100644 --- a/src/grid/discretization_grid.f90 +++ b/src/grid/discretization_grid.f90 @@ -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)') diff --git a/src/grid/grid_damage_spectral.f90 b/src/grid/grid_damage_spectral.f90 index f43a6cb18..187a6f552 100644 --- a/src/grid/grid_damage_spectral.f90 +++ b/src/grid/grid_damage_spectral.f90 @@ -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) diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90 index ca616dffb..9befd7ade 100644 --- a/src/grid/grid_mech_FEM.f90 +++ b/src/grid/grid_mech_FEM.f90 @@ -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 diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90 index b033a7b29..66b703ed6 100644 --- a/src/grid/grid_mech_spectral_basic.f90 +++ b/src/grid/grid_mech_spectral_basic.f90 @@ -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 diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarisation.f90 index 8258ad43d..3d524029c 100644 --- a/src/grid/grid_mech_spectral_polarisation.f90 +++ b/src/grid/grid_mech_spectral_polarisation.f90 @@ -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 diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90 index 41fca2133..868d3101e 100644 --- a/src/grid/grid_thermal_spectral.f90 +++ b/src/grid/grid_thermal_spectral.f90 @@ -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) diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90 index 579397104..89ce9a314 100644 --- a/src/grid/spectral_utilities.f90 +++ b/src/grid/spectral_utilities.f90 @@ -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 diff --git a/src/homogenization.f90 b/src/homogenization.f90 index 924e45989..cc29ed619 100644 --- a/src/homogenization.f90 +++ b/src/homogenization.f90 @@ -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))) diff --git a/src/homogenization_damage.f90 b/src/homogenization_damage.f90 index 251cc72dc..6ae4ac07a 100644 --- a/src/homogenization_damage.f90 +++ b/src/homogenization_damage.f90 @@ -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') diff --git a/src/homogenization_damage_pass.f90 b/src/homogenization_damage_pass.f90 index bdb44b822..41573ff49 100644 --- a/src/homogenization_damage_pass.f90 +++ b/src/homogenization_damage_pass.f90 @@ -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 diff --git a/src/homogenization_mechanical.f90 b/src/homogenization_mechanical.f90 index 0138d2468..d2ec08394 100644 --- a/src/homogenization_mechanical.f90 +++ b/src/homogenization_mechanical.f90 @@ -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 diff --git a/src/homogenization_mechanical_RGC.f90 b/src/homogenization_mechanical_RGC.f90 index cd10aa5e2..76676726a 100644 --- a/src/homogenization_mechanical_RGC.f90 +++ b/src/homogenization_mechanical_RGC.f90 @@ -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 diff --git a/src/homogenization_mechanical_isostrain.f90 b/src/homogenization_mechanical_isostrain.f90 index b35aea6e4..81c2cd3b9 100644 --- a/src/homogenization_mechanical_isostrain.f90 +++ b/src/homogenization_mechanical_isostrain.f90 @@ -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 diff --git a/src/homogenization_mechanical_pass.f90 b/src/homogenization_mechanical_pass.f90 index dda50c409..1bcdf817a 100644 --- a/src/homogenization_mechanical_pass.f90 +++ b/src/homogenization_mechanical_pass.f90 @@ -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 diff --git a/src/homogenization_thermal.f90 b/src/homogenization_thermal.f90 index 2d0adc855..c5490d869 100644 --- a/src/homogenization_thermal.f90 +++ b/src/homogenization_thermal.f90 @@ -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 diff --git a/src/homogenization_thermal_pass.f90 b/src/homogenization_thermal_pass.f90 index 87020d8d2..2673c2789 100644 --- a/src/homogenization_thermal_pass.f90 +++ b/src/homogenization_thermal_pass.f90 @@ -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 diff --git a/src/lattice.f90 b/src/lattice.f90 index 65950774e..9c51a6d98 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -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 systems (direction independent of c/a-ratio) + ! <-1-1.0>{-11.1}/1. order pyramidal 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 systems (direction independent of c/a-ratio) + ! <11.3>{-10.1}/1. order pyramidal 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 systems + ! <11.3>{-1-1.2}/2. order pyramidal 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)) @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 1. pyr 2. pyr 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 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 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 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 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 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 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 1. pyr 2. pyr 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 diff --git a/src/material.f90 b/src/material.f90 index 652cc30fb..52940ee4a 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -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 diff --git a/src/math.f90 b/src/math.f90 index 8e31d3fcd..5d2609237 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -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 diff --git a/src/mesh/DAMASK_mesh.f90 b/src/mesh/DAMASK_mesh.f90 index a8446d9fa..14872bf15 100644 --- a/src/mesh/DAMASK_mesh.f90 +++ b/src/mesh/DAMASK_mesh.f90 @@ -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 ;) diff --git a/src/mesh/FEM_quadrature.f90 b/src/mesh/FEM_quadrature.f90 index 0c470ca6b..f519dc377 100644 --- a/src/mesh/FEM_quadrature.f90 +++ b/src/mesh/FEM_quadrature.f90 @@ -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 diff --git a/src/mesh/FEM_utilities.f90 b/src/mesh/FEM_utilities.f90 index fde8831db..df16fa8e2 100644 --- a/src/mesh/FEM_utilities.f90 +++ b/src/mesh/FEM_utilities.f90 @@ -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) & diff --git a/src/mesh/discretization_mesh.f90 b/src/mesh/discretization_mesh.f90 index f1d38760d..2446bc0de 100644 --- a/src/mesh/discretization_mesh.f90 +++ b/src/mesh/discretization_mesh.f90 @@ -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 diff --git a/src/mesh/mesh_mech_FEM.f90 b/src/mesh/mesh_mech_FEM.f90 index 496a82fc5..c1c0d8e3d 100644 --- a/src/mesh/mesh_mech_FEM.f90 +++ b/src/mesh/mesh_mech_FEM.f90 @@ -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) diff --git a/src/parallelization.f90 b/src/parallelization.f90 index 8ea22ef0a..ebb9573d4 100644 --- a/src/parallelization.f90 +++ b/src/parallelization.f90 @@ -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 diff --git a/src/phase.f90 b/src/phase.f90 index 7b19254b7..214b0f5fa 100644 --- a/src/phase.f90 +++ b/src/phase.f90 @@ -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)) diff --git a/src/phase_damage.f90 b/src/phase_damage.f90 index b3f2c7c22..3b3ace8ab 100644 --- a/src/phase_damage.f90 +++ b/src/phase_damage.f90 @@ -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 diff --git a/src/phase_damage_anisobrittle.f90 b/src/phase_damage_anisobrittle.f90 index e8f4e7f98..f6facbe48 100644 --- a/src/phase_damage_anisobrittle.f90 +++ b/src/phase_damage_anisobrittle.f90 @@ -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 diff --git a/src/phase_damage_isobrittle.f90 b/src/phase_damage_isobrittle.f90 index 066cab47e..9d5b4f508 100644 --- a/src/phase_damage_isobrittle.f90 +++ b/src/phase_damage_isobrittle.f90 @@ -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 diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90 index 6ad96665c..db2faf914 100644 --- a/src/phase_mechanical.f90 +++ b/src/phase_mechanical.f90 @@ -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 diff --git a/src/phase_mechanical_eigen.f90 b/src/phase_mechanical_eigen.f90 index d33adc5d1..c73665d17 100644 --- a/src/phase_mechanical_eigen.f90 +++ b/src/phase_mechanical_eigen.f90 @@ -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 diff --git a/src/phase_mechanical_eigen_cleavageopening.f90 b/src/phase_mechanical_eigen_cleavageopening.f90 index 4243d09a4..1bf231c2c 100644 --- a/src/phase_mechanical_eigen_cleavageopening.f90 +++ b/src/phase_mechanical_eigen_cleavageopening.f90 @@ -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 diff --git a/src/phase_mechanical_eigen_thermalexpansion.f90 b/src/phase_mechanical_eigen_thermalexpansion.f90 index 0976c1dfa..a84dd7797 100644 --- a/src/phase_mechanical_eigen_thermalexpansion.f90 +++ b/src/phase_mechanical_eigen_thermalexpansion.f90 @@ -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 diff --git a/src/phase_mechanical_elastic.f90 b/src/phase_mechanical_elastic.f90 index f253a0f5d..45abf48c1 100644 --- a/src/phase_mechanical_elastic.f90 +++ b/src/phase_mechanical_elastic.f90 @@ -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 diff --git a/src/phase_mechanical_plastic.f90 b/src/phase_mechanical_plastic.f90 index 75da4fcdd..b2a9bdcc4 100644 --- a/src/phase_mechanical_plastic.f90 +++ b/src/phase_mechanical_plastic.f90 @@ -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 diff --git a/src/phase_mechanical_plastic_dislotungsten.f90 b/src/phase_mechanical_plastic_dislotungsten.f90 index c759cdaad..1dab5dfd4 100644 --- a/src/phase_mechanical_plastic_dislotungsten.f90 +++ b/src/phase_mechanical_plastic_dislotungsten.f90 @@ -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) diff --git a/src/phase_mechanical_plastic_dislotwin.f90 b/src/phase_mechanical_plastic_dislotwin.f90 index de73cee04..034b3f503 100644 --- a/src/phase_mechanical_plastic_dislotwin.f90 +++ b/src/phase_mechanical_plastic_dislotwin.f90 @@ -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 diff --git a/src/phase_mechanical_plastic_isotropic.f90 b/src/phase_mechanical_plastic_isotropic.f90 index 8b10ed5ef..bea5339c7 100644 --- a/src/phase_mechanical_plastic_isotropic.f90 +++ b/src/phase_mechanical_plastic_isotropic.f90 @@ -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 diff --git a/src/phase_mechanical_plastic_kinehardening.f90 b/src/phase_mechanical_plastic_kinehardening.f90 index 276212576..6c0e1e0cc 100644 --- a/src/phase_mechanical_plastic_kinehardening.f90 +++ b/src/phase_mechanical_plastic_kinehardening.f90 @@ -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 diff --git a/src/phase_mechanical_plastic_none.f90 b/src/phase_mechanical_plastic_none.f90 index 544de31b1..50b4b4cbc 100644 --- a/src/phase_mechanical_plastic_none.f90 +++ b/src/phase_mechanical_plastic_none.f90 @@ -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 diff --git a/src/phase_mechanical_plastic_nonlocal.f90 b/src/phase_mechanical_plastic_nonlocal.f90 index 1968d258e..09c5f4d0f 100644 --- a/src/phase_mechanical_plastic_nonlocal.f90 +++ b/src/phase_mechanical_plastic_nonlocal.f90 @@ -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 diff --git a/src/phase_mechanical_plastic_phenopowerlaw.f90 b/src/phase_mechanical_plastic_phenopowerlaw.f90 index 51e347eb5..6e79968f3 100644 --- a/src/phase_mechanical_plastic_phenopowerlaw.f90 +++ b/src/phase_mechanical_plastic_phenopowerlaw.f90 @@ -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 diff --git a/src/phase_thermal.f90 b/src/phase_thermal.f90 index 9a75263ca..4ea21d039 100644 --- a/src/phase_thermal.f90 +++ b/src/phase_thermal.f90 @@ -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)) diff --git a/src/phase_thermal_dissipation.f90 b/src/phase_thermal_dissipation.f90 index cbdf5bb99..898b32706 100644 --- a/src/phase_thermal_dissipation.f90 +++ b/src/phase_thermal_dissipation.f90 @@ -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 diff --git a/src/phase_thermal_externalheat.f90 b/src/phase_thermal_externalheat.f90 index 46da127f3..f7a8296a8 100644 --- a/src/phase_thermal_externalheat.f90 +++ b/src/phase_thermal_externalheat.f90 @@ -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 diff --git a/src/prec.f90 b/src/prec.f90 index 063a0d565..843033219 100644 --- a/src/prec.f90 +++ b/src/prec.f90 @@ -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 diff --git a/src/results.f90 b/src/results.f90 index 064829658..7c2346095 100644 --- a/src/results.f90 +++ b/src/results.f90 @@ -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) diff --git a/src/rotations.f90 b/src/rotations.f90 index c64169cab..e73fb2782 100644 --- a/src/rotations.f90 +++ b/src/rotations.f90 @@ -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