Merge remote-tracking branch 'origin/development' into 56-parallel-hdf5

.gitlab-ci.yml

@@ -158,12 +158,12 @@ Post_AverageDown:
     - master
     - release
 
-#Post_General:
-#  stage: postprocessing
-#  script: PostProcessing/test.py
-#  except:
-#    - master
-#    - release
+Post_General:
+  stage: postprocessing
+  script: PostProcessing/test.py
+  except:
+    - master
+    - release
 
 Post_GeometryReconstruction:
   stage: postprocessing
@@ -373,12 +373,12 @@ Phenopowerlaw_singleSlip:
     - master
     - release
 
-#TextureComponents:
-#  stage: spectral
-#  script: TextureComponents/test.py
-#  except:
-#    - master
-#    - release
+TextureComponents:
+  stage: spectral
+  script: TextureComponents/test.py
+  except:
+    - master
+    - release
 
 
 ###################################################################################################
@@ -477,27 +477,24 @@ AbaqusStd:
   script:
     - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
     - $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT abaqus
-  except:
-    - master
-    - release
+  only:
+    - development
 
 Marc:
   stage: createDocumentation
   script:
     - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
     - $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT marc
-  except:
-    - master
-    - release
+  only:
+    - development
 
 Spectral:
   stage: createDocumentation
   script:
     - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel $Doxygen
     - $DAMASKROOT/PRIVATE/documenting/runDoxygen.sh $DAMASKROOT spectral
-  except:
-    - master
-    - release
+  only:
+    - development
 
 ##################################################################################################
 backupData:

DAMASK_prerequisites.sh

@@ -79,7 +79,7 @@ ls $PETSC_DIR/lib
 
 firstLevel "Python"
 DEFAULT_PYTHON=python3
-for executable in python python2 python3 python2.7; do
+for executable in python python3; do
   getDetails $executable '--version'
 done
 secondLevel "Details on $DEFAULT_PYTHON:"

LICENSE

@@ -1,4 +1,4 @@
-Copyright 2011-18 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-19 Max-Planck-Institut für Eisenforschung GmbH
 
 DAMASK is free software: you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by

Makefile

@@ -7,11 +7,11 @@ all: spectral FEM processing
 
 .PHONY: spectral
 spectral: build/spectral
-	@(cd build/spectral;make --no-print-directory -ws all install;)
+	@(cd build/spectral;make -j4 --no-print-directory -ws all install;)
 
 .PHONY: FEM
 FEM: build/FEM
-	@(cd build/FEM; make --no-print-directory -ws all install;)
+	@(cd build/FEM; make -j4 --no-print-directory -ws all install;)
 
 .PHONY: build/spectral
 build/spectral:

PRIVATE

@@ -1 +1 @@
-Subproject commit e9f93abaecafbfbf11072ae70bca213a7201ed38
+Subproject commit 59b0cbe899f272476fb6f00f0f8860428e6ceba3

VERSION

@@ -1 +1 @@
-v2.0.2-1122-g2349341e
+v2.0.2-1291-g19df6f8a

env/DAMASK.csh

@@ -7,6 +7,11 @@ set DAMASK_ROOT=`python -c "import os,sys; print(os.path.realpath(os.path.expand
 
 source $DAMASK_ROOT/CONFIG
 
+# add BRANCH if DAMASK_ROOT is a git repository
+cd $DAMASK_ROOT >/dev/null
+set BRANCH = `git branch 2>/dev/null| grep -E '^\* ')`
+cd - >/dev/null
+
 # if DAMASK_BIN is present
 if ( $?DAMASK_BIN) then
   set path = ($DAMASK_BIN $path)
@@ -41,7 +46,7 @@ if ( $?prompt ) then
   echo https://damask.mpie.de
   echo
   echo Using environment with ...
-  echo "DAMASK             $DAMASK_ROOT"
+  echo "DAMASK             $DAMASK_ROOT $BRANCH"
   echo "Spectral Solver    $SOLVER" 
   echo "Post Processing    $PROCESSING"
   if ( $?PETSC_DIR) then
@@ -59,7 +64,7 @@ endif
 
 setenv DAMASK_NUM_THREADS $DAMASK_NUM_THREADS
 if ( ! $?PYTHONPATH ) then
-  setenv PYTHONPATH $DAMASK_ROOT/lib
+  setenv PYTHONPATH $DAMASK_ROOT/python
 else
-  setenv PYTHONPATH $DAMASK_ROOT/lib:$PYTHONPATH
+  setenv PYTHONPATH $DAMASK_ROOT/python:$PYTHONPATH
 endif

env/DAMASK.sh

@@ -30,6 +30,9 @@ set() {
 source $DAMASK_ROOT/CONFIG
 unset -f set
 
+# add BRANCH if DAMASK_ROOT is a git repository
+cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
+
 # add DAMASK_BIN if present
 [ "x$DAMASK_BIN" != "x" ] && PATH=$DAMASK_BIN:$PATH
 
@@ -59,7 +62,7 @@ if [ ! -z "$PS1" ]; then
   echo https://damask.mpie.de
   echo
   echo Using environment with ...
-  echo "DAMASK             $DAMASK_ROOT"
+  echo "DAMASK             $DAMASK_ROOT $BRANCH"
   echo "Spectral Solver    $SOLVER" 
   echo "Post Processing    $PROCESSING"
   if [ "x$PETSC_DIR"   != "x" ]; then
@@ -92,9 +95,9 @@ if [ ! -z "$PS1" ]; then
 fi
 
 export DAMASK_NUM_THREADS
-export PYTHONPATH=$DAMASK_ROOT/lib:$PYTHONPATH
+export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH
 
-for var in BASE STAT SOLVER PROCESSING FREE DAMASK_BIN; do
+for var in BASE STAT SOLVER PROCESSING FREE DAMASK_BIN BRANCH; do
   unset "${var}"
 done
 for var in DAMASK MSC; do

env/DAMASK.zsh

@@ -21,16 +21,19 @@ set() {
 source $DAMASK_ROOT/CONFIG
 unset -f set
 
+# add BRANCH if DAMASK_ROOT is a git repository
+cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
+
 # add DAMASK_BIN if present
-[ "x$DAMASK_BIN != x" ] && PATH=$DAMASK_BIN:$PATH
+[[ "x$DAMASK_BIN" != "x" ]] && PATH=$DAMASK_BIN:$PATH
 
 SOLVER=$(which DAMASK_spectral || true 2>/dev/null)
-[ "x$SOLVER" = "x" ] && SOLVER=$(blink 'Not found!')
+[[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
 
 PROCESSING=$(which postResults || true 2>/dev/null)
-[ "x$PROCESSING" = "x" ] && PROCESSING=$(blink 'Not found!')
+[[ "x$PROCESSING" == "x" ]] && PROCESSING=$(blink 'Not found!')
 
-[ "x$DAMASK_NUM_THREADS" = "x" ] && DAMASK_NUM_THREADS=1
+[[ "x$DAMASK_NUM_THREADS" == "x" ]] && DAMASK_NUM_THREADS=1
 
 # currently, there is no information that unlimited causes problems
 # still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
@@ -50,16 +53,16 @@ if [ ! -z "$PS1" ]; then
   echo https://damask.mpie.de
   echo
   echo "Using environment with ..."
-  echo "DAMASK             $DAMASK_ROOT"
+  echo "DAMASK             $DAMASK_ROOT $BRANCH"
   echo "Spectral Solver    $SOLVER" 
   echo "Post Processing    $PROCESSING"
-  if [ "x$PETSC_DIR"   != "x" ]; then
+  if [ "x$PETSC_DIR" != "x" ]; then
     echo -n "PETSc location     "
     [ -d $PETSC_DIR ] && echo $PETSC_DIR || blink $PETSC_DIR
     [[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
     || echo "               ~~> "$(canonicalPath "$PETSC_DIR")
   fi
-  [[ "x$PETSC_ARCH"  == "x" ]] \
+  [[ "x$PETSC_ARCH" == "x" ]] \
   || echo "PETSc architecture $PETSC_ARCH"
   echo -n "MSC.Marc/Mentat    "
   [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
@@ -85,9 +88,9 @@ if [ ! -z "$PS1" ]; then
 fi
 
 export DAMASK_NUM_THREADS
-export PYTHONPATH=$DAMASK_ROOT/lib:$PYTHONPATH
+export PYTHONPATH=$DAMASK_ROOT/python:$PYTHONPATH
 
-for var in BASE STAT SOLVER PROCESSING FREE DAMASK_BIN; do
+for var in BASE STAT SOLVER PROCESSING FREE DAMASK_BIN BRANCH; do
   unset "${var}"
 done
 for var in DAMASK MSC; do

examples/ConfigFiles/Phase_Phenopowerlaw_Aluminum.config

@@ -6,7 +6,6 @@ plasticity              phenopowerlaw
 (output)                shearrate_slip
 (output)                resolvedstress_slip
 (output)                accumulated_shear_slip
-(output)                totalshear
 
 lattice_structure       fcc
 Nslip                   12                # per family

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.config

@@ -19,4 +19,3 @@ tausat_slip             222.e6 412.7e6          # per family, optimization long
 h0_slipslip             1000.0e6
 interaction_slipslip    1 1 1.4 1.4 1.4 1.4
 w0_slip                 2.0
-(output) totalshear

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config

@@ -19,4 +19,3 @@ tausat_slip             872.9e6  971.2e6        # per family
 h0_slipslip             563.0e9
 interaction_slipslip    1 1 1.4 1.4 1.4 1.4
 a_slip                 2.0
-(output) totalshear

examples/ConfigFiles/Phase_Phenopowerlaw_Gold.config

@@ -14,11 +14,9 @@ plasticity              phenopowerlaw
 (output)                resistance_slip
 (output)                shearrate_slip
 (output)                resolvedstress_slip
-(output)                totalshear
 (output)                resistance_twin
 (output)                shearrate_twin
 (output)                resolvedstress_twin
-(output)                totalvolfrac_twin
 
 lattice_structure       fcc
 Nslip                   12              # per family

examples/ConfigFiles/Phase_Phenopowerlaw_Magnesium.config

@@ -9,11 +9,9 @@ elasticity            hooke
 (output)                resistance_slip
 (output)                shearrate_slip
 (output)                resolvedstress_slip
-(output)                totalshear
 (output)                resistance_twin
 (output)                shearrate_twin
 (output)                resolvedstress_twin
-(output)                totalvolfrac_twin
 
 lattice_structure       hex
 covera_ratio            1.62350                          # from Tromans 2011, Elastic Anisotropy of HCP Metal Crystals and Polycrystals

examples/ConfigFiles/Phase_Phenopowerlaw_cpTi-alpha.config

@@ -5,11 +5,9 @@ elasticity	hooke
 # (output)                resistance_slip
 # (output)                shearrate_slip
 # (output)                resolvedstress_slip
-# (output)                totalshear
 # (output)                resistance_twin
 # (output)                shearrate_twin
 # (output)                resolvedstress_twin
-# (output)                totalvolfrac_twin
 
 lattice_structure	hex
 covera_ratio	1.587

examples/ConfigFiles/Phase_Phenopowerlaw_multiField.config

@@ -6,12 +6,10 @@ plasticity              phenopowerlaw
 (output)                shearrate_slip
 (output)                resolvedstress_slip
 (output)                accumulated_shear_slip
-(output)                totalshear
 (output)                resistance_twin
 (output)                shearrate_twin
 (output)                resolvedstress_twin
 (output)                accumulated_shear_twin
-(output)                totalvolfrac_twin
 
 lattice_structure       fcc
 Nslip                   12                # per family

processing/post/addAPS34IDEstrainCoords.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys
@@ -19,55 +19,50 @@ Transform X,Y,Z,F APS BeamLine 34 coordinates to x,y,z APS strain coordinates.
 
 """, version = scriptID)
 
-parser.add_option('-f','--frame',       dest='frame', nargs=4, type='string', metavar='string string string string',
-                                        help='APS X,Y,Z coords, and depth F')
-parser.set_defaults(frame = None)
+parser.add_option('-f',
+                  '--frame',
+                  dest='frame',
+                  metavar='string',
+                  help='APS X,Y,Z coords')
+parser.add_option('--depth',
+                  dest='depth',
+                  metavar='string',
+                  help='depth')
 
 (options,filenames) = parser.parse_args()
 
 if options.frame is None:
-  parser.error('no data column specified...')
+  parser.error('frame not specified')
+if options.depth is None:
+  parser.error('depth not specified')
 
+# --- loop over input files ------------------------------------------------------------------------
 
-datainfo = {'len':3,
-            'label':[]
-           }
-
-datainfo['label']  += options.frame
-
-# --- loop over input files -------------------------------------------------------------------------
-if filenames == []:
-  filenames = ['STDIN']
+if filenames == []: filenames = [None]
 
 for name in filenames:
-  if name == 'STDIN':
-    file = {'name':'STDIN', 'input':sys.stdin, 'output':sys.stdout, 'croak':sys.stderr}
-    file['croak'].write('\033[1m'+scriptName+'\033[0m\n')
-  else:
-    if not os.path.exists(name): continue
-    file = {'name':name, 'input':open(name), 'output':open(name+'_tmp','w'), 'croak':sys.stderr}
-    file['croak'].write('\033[1m'+scriptName+'\033[0m: '+file['name']+'\n')
+  try:    table = damask.ASCIItable(name = name,
+                                    buffered = False)
+  except: continue
+  damask.util.report(scriptName,name)
+
+# ------------------------------------------ read header ------------------------------------------
+
+  table.head_read()
+
+# ------------------------------------------ sanity checks -----------------------------------------
+  errors  = []
+  if table.label_dimension(options.frame) != 3:
+    errors.append('input {} does not have dimension 3.'.format(options.frame))
+  if table.label_dimension(options.depth) != 1:
+    errors.append('input {} does not have dimension 1.'.format(options.depth))
+  if errors  != []:
+    damask.util.croak(errors)
+    table.close(dismiss = True)
+    continue
 
-  table = damask.ASCIItable(file['input'],file['output'],buffered=False)                            # make unbuffered ASCII_table
-  table.head_read()                                                                                 # read ASCII header info
   table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
 
-# --------------- figure out columns to process  ---------------------------------------------------
-  active = []
-  column = {}
-  columnMissing = False
-
-  for label in datainfo['label']:    
-    key = label
-    if key in table.labels(raw = True):
-        active.append(label)
-        column[label] = table.labels.index(key)                                                     # remember columns of requested data
-    else:
-      file['croak'].write('column %s not found...\n'%label)
-      columnMissing = True
-      
-  if columnMissing: continue
-
 # ------------------------------------------ assemble header ---------------------------------------
   table.labels_append(['%i_coord'%(i+1) for i in range(3)])                                         # extend ASCII header with new labels
   table.head_write()
@@ -77,21 +72,15 @@ for name in filenames:
   RotMat2TSL=np.array([[1.,  0.,            0.],
                        [0.,  np.cos(theta), np.sin(theta)],                                         # Orientation to account for -135 deg
                        [0., -np.sin(theta), np.cos(theta)]])                                        # rotation for TSL convention
-  vec         = np.zeros(4)
-  
   outputAlive = True
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    for i,label in enumerate(active):
-      vec[i] = table.data[column[label]]
+    coord = list(map(float,table.data[table.label_index(options.frame):table.label_index(options.frame)+3]))
+    depth = float(table.data[table.label_index(options.depth)])
 
-    table.data_append(np.dot(RotMat2TSL,np.array([-vec[0], -vec[1],-vec[2]+vec[3]])))
+    table.data_append(np.dot(RotMat2TSL,np.array([-coord[0],-coord[1],-coord[2]+depth])))
 
     outputAlive = table.data_write()                                                                # output processed line
 
-# ------------------------------------------ output result -----------------------------------------
-  outputAlive and table.output_flush()                                                              # just in case of buffered ASCII table
+# ------------------------------------------ output finalization -----------------------------------  
 
-  table.input_close()                                                                               # close input ASCII table (works for stdin)
-  table.output_close()                                                                              # close output ASCII table (works for stdout)
-  if file['name'] != 'STDIN':
-    os.rename(file['name']+'_tmp',file['name'])                                                     # overwrite old one with tmp new
+  table.close()                                                                                     # close ASCII tables

processing/post/addEuclideanDistance.py

@@ -149,7 +149,6 @@ for name in filenames:
 
   errors  = []
   remarks = []
-  column = {}
   
   if not 3 >= table.label_dimension(options.pos) >= 1:
     errors.append('coordinates "{}" need to have one, two, or three dimensions.'.format(options.pos))

processing/post/addGrainID.py

@@ -1,7 +1,7 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
-import os,sys,time,copy
+import os,sys,copy
 import numpy as np
 import damask
 from optparse import OptionParser
@@ -29,49 +29,28 @@ parser.add_option('-d',
 parser.add_option('-s',
                   '--symmetry',
                   dest = 'symmetry',
-                  type = 'string', metavar = 'string',
+                  metavar = 'string',
                   help = 'crystal symmetry [%default]')
-parser.add_option('-e',
-                  '--eulers',
-                  dest = 'eulers',
-                  type = 'string', metavar = 'string',
-                  help = 'label of Euler angles')
-parser.add_option('--degrees',
-                  dest = 'degrees',
-                  action = 'store_true',
-                  help = 'Euler angles are given in degrees [%default]')
-parser.add_option('-m',
-                  '--matrix',
-                  dest = 'matrix',
-                  type = 'string', metavar = 'string',
-                  help = 'label of orientation matrix')
-parser.add_option('-a',
-                  dest = 'a',
-                  type = 'string', metavar = 'string',
-                  help = 'label of crystal frame a vector')
-parser.add_option('-b',
-                  dest = 'b',
-                  type = 'string', metavar = 'string',
-                  help = 'label of crystal frame b vector')
-parser.add_option('-c',
-                  dest = 'c',
-                  type = 'string', metavar = 'string',
-                  help = 'label of crystal frame c vector')
-parser.add_option('-q',
-                  '--quaternion',
+parser.add_option('-o',
+                  '--orientation',
                   dest = 'quaternion',
-                  type = 'string', metavar = 'string',
-                  help = 'label of quaternion')
+                  metavar = 'string',
+                  help = 'label of crystal orientation given as unit quaternion [%default]')
 parser.add_option('-p',
                   '--pos', '--position',
                   dest = 'pos',
-                  type = 'string', metavar = 'string',
+                  metavar = 'string',
                   help = 'label of coordinates [%default]')
+parser.add_option('--quiet',
+                  dest='verbose',
+                  action = 'store_false',
+                  help = 'hide status bar (useful when piping to file)')
 
 parser.set_defaults(disorientation = 5,
+                    verbose = True,
+                    quaternion = 'orientation',
                     symmetry = 'cubic',
                     pos      = 'pos',
-                    degrees  = False,
                    )
 
 (options, filenames) = parser.parse_args()
@@ -79,22 +58,6 @@ parser.set_defaults(disorientation = 5,
 if options.radius is None:
   parser.error('no radius specified.')
 
-input = [options.eulers     is not None,
-         options.a          is not None and \
-         options.b          is not None and \
-         options.c          is not None,
-         options.matrix     is not None,
-         options.quaternion is not None,
-        ]
-
-if np.sum(input) != 1: parser.error('needs exactly one input format.')
-
-(label,dim,inputtype) = [(options.eulers,3,'eulers'),
-                         ([options.a,options.b,options.c],[3,3,3],'frame'),
-                         (options.matrix,9,'matrix'),
-                         (options.quaternion,4,'quaternion'),
-                        ][np.where(input)[0][0]]                                                    # select input label that was requested
-toRadians = np.pi/180.0 if options.degrees else 1.0                                                 # rescale degrees to radians
 cos_disorientation = np.cos(np.radians(options.disorientation/2.))                                  # cos of half the disorientation angle
 
 # --- loop over input files -------------------------------------------------------------------------
@@ -118,9 +81,9 @@ for name in filenames:
   
   if not 3 >= table.label_dimension(options.pos) >= 1:
     errors.append('coordinates "{}" need to have one, two, or three dimensions.'.format(options.pos))
-  if not np.all(table.label_dimension(label) == dim):
-    errors.append('input "{}" does not have dimension {}.'.format(label,dim))
-  else:  column = table.label_index(label)
+  if not np.all(table.label_dimension(options.quaternion) == 4):
+    errors.append('input "{}" does not have dimension 4.'.format(options.quaternion))
+  else:  column = table.label_index(options.quaternion)
 
   if remarks != []: damask.util.croak(remarks)
   if errors  != []:
@@ -131,34 +94,18 @@ for name in filenames:
 # ------------------------------------------ assemble header ---------------------------------------
 
   table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.labels_append('grainID_{}@{:g}'.format('+'.join(label) 
-                                               if isinstance(label, (list,tuple))
-                                               else label,
-                                               options.disorientation))                        # report orientation source and disorientation
+  table.labels_append('grainID_{}@{:g}'.format(options.quaternion,options.disorientation))          # report orientation source and disorientation
   table.head_write()
 
-# ------------------------------------------ process data ------------------------------------------
-
 # ------------------------------------------ build KD tree -----------------------------------------
 
-# --- start background messaging
-
-  bg = damask.util.backgroundMessage()
-  bg.start()
-
-  bg.set_message('reading positions...')
-
   table.data_readArray(options.pos)                                                                 # read position vectors
   grainID = -np.ones(len(table.data),dtype=int)
-
-  start = tick = time.clock()
-  bg.set_message('building KD tree...')
+  Npoints = table.data.shape[0]
   kdtree = spatial.KDTree(copy.deepcopy(table.data))
 
 # ------------------------------------------ assign grain IDs --------------------------------------
 
-  tick = time.clock()
-
   orientations = []                                                                                 # quaternions found for grain
   memberCounts = []                                                                                 # number of voxels in grain
   p = 0                                                                                             # point counter
@@ -169,26 +116,11 @@ for name in filenames:
   table.data_rewind()
   while table.data_read():                                                                          # read next data line of ASCII table
 
-    if p > 0 and p % 1000 == 0:
+    if options.verbose and Npoints > 100 and p%(Npoints//100) == 0:                                 # report in 1% steps if possible and avoid modulo by zero
+      damask.util.progressBar(iteration=p,total=Npoints)
 
-      time_delta = (time.clock()-tick) * (len(grainID) - p) / p
-      bg.set_message('(%02i:%02i:%02i) processing point %i of %i (grain count %i)...'\
-            %(time_delta//3600,time_delta%3600//60,time_delta%60,p,len(grainID),np.count_nonzero(memberCounts)))
-
-    if inputtype == 'eulers':
-      o = damask.Orientation(Eulers   = np.array(map(float,table.data[column:column+3]))*toRadians,
-                             symmetry = options.symmetry).reduced()
-    elif inputtype == 'matrix':
-      o = damask.Orientation(matrix   = np.array(map(float,table.data[column:column+9])).reshape(3,3).transpose(),
-                             symmetry = options.symmetry).reduced()
-    elif inputtype == 'frame':
-      o = damask.Orientation(matrix = np.array(map(float,table.data[column[0]:column[0]+3] + \
-                                                         table.data[column[1]:column[1]+3] + \
-                                                         table.data[column[2]:column[2]+3])).reshape(3,3),
-                             symmetry = options.symmetry).reduced()
-    elif inputtype == 'quaternion':
-      o = damask.Orientation(quaternion = np.array(map(float,table.data[column:column+4])),
-                             symmetry   = options.symmetry).reduced()
+    o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),
+                           symmetry   = options.symmetry).reduced()
 
     matched        = False
     alreadyChecked = {}
@@ -233,13 +165,12 @@ for name in filenames:
 
   outputAlive = True
   p = 0
+  damask.util.progressBar(iteration=1,total=1)
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
     table.data_append(1+packingMap[grainID[p]])                                                     # add (condensed) grain ID
     outputAlive = table.data_write()                                                                # output processed line
     p += 1
 
-  bg.set_message('done after {} seconds'.format(time.clock()-start))
-
 # ------------------------------------------ output finalization -----------------------------------  
 
   table.close()                                                                                     # close ASCII tables

processing/post/addIPFcolor.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
-import os,sys,math
+import os,sys
 import numpy as np
 from optparse import OptionParser
 import damask
@@ -18,66 +18,29 @@ Add RGB color value corresponding to TSL-OIM scheme for inverse pole figures.
 
 """, version = scriptID)
 
-parser.add_option('-p', '--pole',
+parser.add_option('-p',
+                  '--pole',
                   dest = 'pole',
                   type = 'float', nargs = 3, metavar = 'float float float',
                   help = 'lab frame direction for inverse pole figure [%default]')
-parser.add_option('-s', '--symmetry',
+parser.add_option('-s',
+                  '--symmetry',
                   dest = 'symmetry',
                   type = 'choice', choices = damask.Symmetry.lattices[1:], metavar='string',
                   help = 'crystal symmetry [%default] {{{}}} '.format(', '.join(damask.Symmetry.lattices[1:])))
-parser.add_option('-e', '--eulers',
-                  dest = 'eulers',
-                  type = 'string', metavar = 'string',
-                  help = 'Euler angles label')
-parser.add_option('-d', '--degrees',
-                  dest = 'degrees',
-                  action = 'store_true',
-                  help = 'Euler angles are given in degrees [%default]')
-parser.add_option('-m', '--matrix',
-                  dest = 'matrix',
-                  type = 'string', metavar = 'string',
-                  help = 'orientation matrix label')
-parser.add_option('-a',
-                  dest = 'a',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame a vector label')
-parser.add_option('-b',
-                  dest = 'b',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame b vector label')
-parser.add_option('-c',
-                  dest = 'c',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame c vector label')
-parser.add_option('-q', '--quaternion',
+parser.add_option('-o',
+                  '--orientation',
                   dest = 'quaternion',
-                  type = 'string', metavar = 'string',
-                  help = 'quaternion label')
+                  metavar = 'string',
+                  help = 'label of crystal orientation given as unit quaternion [%default]')
 
 parser.set_defaults(pole = (0.0,0.0,1.0),
+                    quaternion = 'orientation',
                     symmetry = damask.Symmetry.lattices[-1],
-                    degrees = False,
                    )
 
 (options, filenames) = parser.parse_args()
 
-input = [options.eulers     is not None,
-         options.a          is not None and \
-         options.b          is not None and \
-         options.c          is not None,
-         options.matrix     is not None,
-         options.quaternion is not None,
-        ]
-
-if np.sum(input) != 1: parser.error('needs exactly one input format.')
-
-(label,dim,inputtype) = [(options.eulers,3,'eulers'),
-                         ([options.a,options.b,options.c],[3,3,3],'frame'),
-                         (options.matrix,9,'matrix'),
-                         (options.quaternion,4,'quaternion'),
-                        ][np.where(input)[0][0]]                                                    # select input label that was requested
-toRadians = math.pi/180.0 if options.degrees else 1.0                                               # rescale degrees to radians
 pole = np.array(options.pole)
 pole /= np.linalg.norm(pole)
 
@@ -98,12 +61,12 @@ for name in filenames:
 
 # ------------------------------------------ sanity checks ----------------------------------------
 
-  if not np.all(table.label_dimension(label) == dim):
-    damask.util.croak('input {} does not have dimension {}.'.format(label,dim))
+  if not table.label_dimension(options.quaternion) == 4:
+    damask.util.croak('input {} does not have dimension 4.'.format(options.quaternion))
     table.close(dismiss = True)                                                                     # close ASCIItable and remove empty file
     continue
 
-  column = table.label_index(label)
+  column = table.label_index(options.quaternion)
 
 # ------------------------------------------ assemble header ---------------------------------------
 
@@ -115,20 +78,8 @@ for name in filenames:
 
   outputAlive = True
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    if inputtype == 'eulers':
-      o = damask.Orientation(Eulers   = np.array(list(map(float,table.data[column:column+3])))*toRadians,
-                             symmetry = options.symmetry).reduced()
-    elif inputtype == 'matrix':
-      o = damask.Orientation(matrix   = np.array(list(map(float,table.data[column:column+9]))).reshape(3,3).transpose(),
-                             symmetry = options.symmetry).reduced()
-    elif inputtype == 'frame':
-      o = damask.Orientation(matrix = np.array(list(map(float,table.data[column[0]:column[0]+3] + \
-                                                         table.data[column[1]:column[1]+3] + \
-                                                         table.data[column[2]:column[2]+3]))).reshape(3,3),
-                             symmetry = options.symmetry).reduced()
-    elif inputtype == 'quaternion':
-      o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),
-                             symmetry   = options.symmetry).reduced()
+    o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),
+                           symmetry   = options.symmetry).reduced()
 
     table.data_append(o.IPFcolor(pole))
     outputAlive = table.data_write()                                                                # output processed line

processing/post/addInfo.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os

processing/post/addMises.py

@@ -1,9 +1,10 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math
 import numpy as np
 from optparse import OptionParser
+from collections import OrderedDict
 import damask
 
 scriptName = os.path.splitext(os.path.basename(__file__))[0]
@@ -63,10 +64,10 @@ for name in filenames:
 
 # ------------------------------------------ sanity checks ----------------------------------------
 
-  items = {
-            'strain': {'dim': 9, 'shape': [3,3], 'labels':options.strain, 'active':[], 'column': []},
-            'stress': {'dim': 9, 'shape': [3,3], 'labels':options.stress, 'active':[], 'column': []},
-          }
+  items = OrderedDict([
+            ('strain', {'dim': 9, 'shape': [3,3], 'labels':options.strain, 'active':[], 'column': []}),
+            ('stress', {'dim': 9, 'shape': [3,3], 'labels':options.stress, 'active':[], 'column': []})
+          ])
   errors  = []
   remarks = []
   

processing/post/addOrientations.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
-import os,sys,math
+import os,sys
 import numpy as np
 from optparse import OptionParser
 import damask
@@ -9,6 +9,31 @@ import damask
 scriptName = os.path.splitext(os.path.basename(__file__))[0]
 scriptID   = ' '.join([scriptName,damask.version])
 
+# --------------------------------------------------------------------
+#                     convention conformity checks
+# --------------------------------------------------------------------
+
+def check_Eulers(eulers):
+  if np.any(eulers < 0.0) or np.any(eulers > 2.0*np.pi) or eulers[1] > np.pi:                       # Euler angles within valid range?
+    raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π].\n{} {} {}.'.format(*eulers))
+  return eulers
+
+def check_quaternion(q):
+  if q[0] < 0.0:                                                                                    # positive first quaternion component?
+    raise ValueError('quaternion has negative first component.\n{}'.format(q[0]))
+  if not np.isclose(np.linalg.norm(q), 1.0):                                                        # unit quaternion?
+    raise ValueError('quaternion is not of unit length.\n{} {} {} {}'.format(*q))
+  return q
+ 
+def check_matrix(M):
+  if not np.isclose(np.linalg.det(M),1.0):                                                          # proper rotation?
+    raise ValueError('matrix is not a proper rotation.\n{}'.format(M))
+  if    not np.isclose(np.dot(M[0],M[1]), 0.0) \
+     or not np.isclose(np.dot(M[1],M[2]), 0.0) \
+     or not np.isclose(np.dot(M[2],M[0]), 0.0):                                                     # all orthogonal?
+    raise ValueError('matrix is not orthogonal.\n{}'.format(M))
+  return M
+
 # --------------------------------------------------------------------
 #                                MAIN
 # --------------------------------------------------------------------
@@ -21,58 +46,64 @@ Additional (globally fixed) rotations of the lab frame and/or crystal frame can
 
 """, version = scriptID)
 
-outputChoices = ['quaternion','rodrigues','eulers']
-parser.add_option('-o', '--output',
+outputChoices = {
+                  'quaternion': ['quat',4],
+                  'rodrigues':  ['rodr',3],
+                  'eulers':     ['eulr',3],
+                  'matrix':     ['mtrx',9],
+                  'angleaxis':  ['aaxs',4],
+                }
+
+parser.add_option('-o',
+                  '--output',
                   dest = 'output',
                   action = 'extend', metavar = '<string LIST>',
                   help = 'output orientation formats {{{}}}'.format(', '.join(outputChoices)))
-parser.add_option('-s', '--symmetry',
-                  dest = 'symmetry',
-                  type = 'choice', choices = damask.Symmetry.lattices[1:], metavar='string',
-                  help = 'crystal symmetry [%default] {{{}}} '.format(', '.join(damask.Symmetry.lattices[1:])))
-parser.add_option('-d', '--degrees',
+parser.add_option('-d',
+                  '--degrees',
                   dest = 'degrees',
                   action = 'store_true',
-                  help = 'angles are given in degrees [%default]')
-parser.add_option('-R', '--labrotation',
+                  help = 'all angles in degrees')
+parser.add_option('-R',
+                  '--labrotation',
                   dest='labrotation',
                   type = 'float', nargs = 4, metavar = ' '.join(['float']*4),
                   help = 'angle and axis of additional lab frame rotation')
-parser.add_option('-r', '--crystalrotation',
+parser.add_option('-r',
+                  '--crystalrotation',
                   dest='crystalrotation',
                   type = 'float', nargs = 4, metavar = ' '.join(['float']*4),
                   help = 'angle and axis of additional crystal frame rotation')
-parser.add_option(      '--eulers',
+parser.add_option('--eulers',
                   dest = 'eulers',
-                  type = 'string', metavar = 'string',
+                  metavar = 'string',
                   help = 'Euler angles label')
-parser.add_option(      '--rodrigues',
+parser.add_option('--rodrigues',
                   dest = 'rodrigues',
-                  type = 'string', metavar = 'string',
+                  metavar = 'string',
                   help = 'Rodrigues vector label')
-parser.add_option(      '--matrix',
+parser.add_option('--matrix',
                   dest = 'matrix',
-                  type = 'string', metavar = 'string',
+                  metavar = 'string',
                   help = 'orientation matrix label')
-parser.add_option(       '--quaternion',
+parser.add_option('--quaternion',
                   dest = 'quaternion',
-                  type = 'string', metavar = 'string',
+                  metavar = 'string',
                   help = 'quaternion label')
-parser.add_option('-a',
-                  dest = 'a',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame a vector label')
-parser.add_option('-b',
-                  dest = 'b',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame b vector label')
-parser.add_option('-c',
-                  dest = 'c',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame c vector label')
+parser.add_option('-x',
+                  dest = 'x',
+                  metavar = 'string',
+                  help = 'label of lab x vector (expressed in crystal coords)')
+parser.add_option('-y',
+                  dest = 'y',
+                  metavar = 'string',
+                  help = 'label of lab y vector (expressed in crystal coords)')
+parser.add_option('-z',
+                  dest = 'z',
+                  metavar = 'string',
+                  help = 'label of lab z vector (expressed in crystal coords)')
 
 parser.set_defaults(output = [],
-                    symmetry = damask.Symmetry.lattices[-1],
                     labrotation     = (0.,1.,1.,1.),                                                # no rotation about 1,1,1
                     crystalrotation = (0.,1.,1.,1.),                                                # no rotation about 1,1,1
                     degrees = False,
@@ -86,9 +117,9 @@ if options.output == [] or (not set(options.output).issubset(set(outputChoices))
 
 input = [options.eulers     is not None,
          options.rodrigues  is not None,
-         options.a          is not None and \
-         options.b          is not None and \
-         options.c          is not None,
+         options.x          is not None and \
+         options.y          is not None and \
+         options.z          is not None,
          options.matrix     is not None,
          options.quaternion is not None,
         ]
@@ -97,13 +128,14 @@ if np.sum(input) != 1: parser.error('needs exactly one input format.')
 
 (label,dim,inputtype) = [(options.eulers,3,'eulers'),
                          (options.rodrigues,3,'rodrigues'),
-                         ([options.a,options.b,options.c],[3,3,3],'frame'),
+                         ([options.x,options.y,options.z],[3,3,3],'frame'),
                          (options.matrix,9,'matrix'),
                          (options.quaternion,4,'quaternion'),
                         ][np.where(input)[0][0]]                                                    # select input label that was requested
-toRadians = math.pi/180.0 if options.degrees else 1.0                                               # rescale degrees to radians
-r = damask.Quaternion().fromAngleAxis(toRadians*options.crystalrotation[0],options.crystalrotation[1:]) # crystal frame rotation
-R = damask.Quaternion().fromAngleAxis(toRadians*options.    labrotation[0],options.    labrotation[1:]) #     lab frame rotation
+
+toRadians = np.pi/180.0 if options.degrees else 1.0                                                 # rescale degrees to radians
+r = damask.Quaternion.fromAngleAxis(toRadians*options.crystalrotation[0],options.crystalrotation[1:]) # crystal frame rotation
+R = damask.Quaternion.fromAngleAxis(toRadians*options.    labrotation[0],options.    labrotation[1:]) #     lab frame rotation
 
 # --- loop over input files ------------------------------------------------------------------------
 
@@ -137,32 +169,31 @@ for name in filenames:
 
   table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
   for output in options.output:
-    if   output == 'quaternion': table.labels_append(['{}_{}_{}({})'.format(i+1,'quat',options.symmetry,label) for i in range(4)])
-    elif output == 'rodrigues':  table.labels_append(['{}_{}_{}({})'.format(i+1,'rodr',options.symmetry,label) for i in range(3)])
-    elif output == 'eulers':     table.labels_append(['{}_{}_{}({})'.format(i+1,'eulr',options.symmetry,label) for i in range(3)])
+    if output in outputChoices:
+      table.labels_append(['{}_{}({})'.format(i+1,outputChoices[output][0],label) \
+                           for i in range(outputChoices[output][1])])
   table.head_write()
 
 # ------------------------------------------ process data ------------------------------------------
 
   outputAlive = True
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    if inputtype == 'eulers':
-      o = damask.Orientation(Eulers   = np.array(list(map(float,table.data[column:column+3])))*toRadians,
-                             symmetry = options.symmetry).reduced()
+    if   inputtype == 'eulers':
+      
+      o = damask.Orientation(Eulers = check_Eulers(np.array(list(map(float,table.data[column:column+3])))*toRadians))
     elif inputtype == 'rodrigues':
-      o = damask.Orientation(Rodrigues= np.array(list(map(float,table.data[column:column+3]))),
-                             symmetry = options.symmetry).reduced()
+      o = damask.Orientation(Rodrigues = np.array(list(map(float,table.data[column:column+3]))))
     elif inputtype == 'matrix':
-      o = damask.Orientation(matrix   = np.array(list(map(float,table.data[column:column+9]))).reshape(3,3).transpose(),
-                             symmetry = options.symmetry).reduced()
+      
+      o = damask.Orientation(matrix = check_matrix(np.array(list(map(float,table.data[column:column+9]))).reshape(3,3)))
     elif inputtype == 'frame':
-      o = damask.Orientation(matrix = np.array(list(map(float,table.data[column[0]:column[0]+3] + \
-                                                              table.data[column[1]:column[1]+3] + \
-                                                              table.data[column[2]:column[2]+3]))).reshape(3,3),
-                             symmetry = options.symmetry).reduced()
+      M = np.array(list(map(float,table.data[column[0]:column[0]+3] + \
+                                  table.data[column[1]:column[1]+3] + \
+                                  table.data[column[2]:column[2]+3]))).reshape(3,3).T
+      o = damask.Orientation(matrix = check_matrix(M/np.linalg.norm(M,axis=0)))
     elif inputtype == 'quaternion':
-      o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),
-                             symmetry   = options.symmetry).reduced()
+      
+      o = damask.Orientation(quaternion = check_quaternion(np.array(list(map(float,table.data[column:column+4])))))
 
     o.quaternion = r*o.quaternion*R                                                                 # apply additional lab and crystal frame rotations
 
@@ -170,6 +201,8 @@ for name in filenames:
       if   output == 'quaternion': table.data_append(o.asQuaternion())
       elif output == 'rodrigues':  table.data_append(o.asRodrigues())
       elif output == 'eulers':     table.data_append(o.asEulers(degrees=options.degrees))
+      elif output == 'matrix':     table.data_append(o.asMatrix())
+      elif output == 'angleaxis':  table.data_append(o.asAngleAxis(degrees=options.degrees,flat=True))
     outputAlive = table.data_write()                                                                # output processed line
 
 # ------------------------------------------ output finalization -----------------------------------  

processing/post/addPole.py

@@ -1,7 +1,7 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
-import os,sys,math
+import os,sys
 import numpy as np
 from optparse import OptionParser
 import damask
@@ -14,70 +14,32 @@ scriptID   = ' '.join([scriptName,damask.version])
 # --------------------------------------------------------------------
 
 parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
-Add x,y coordinates of stereographic projection of given direction (pole) in crystal frame.
+Add coordinates of stereographic projection of given direction (pole) in crystal frame.
 
 """, version = scriptID)
 
-parser.add_option('-p', '--pole',
+parser.add_option('-p',
+                  '--pole',
                   dest = 'pole',
                   type = 'float', nargs = 3, metavar = 'float float float',
                   help = 'crystal frame direction for pole figure [%default]')
 parser.add_option('--polar',
                   dest = 'polar',
                   action = 'store_true',
-                  help = 'output polar coordinates r,phi [%default]')
-parser.add_option('-e', '--eulers',
-                  dest = 'eulers',
-                  type = 'string', metavar = 'string',
-                  help = 'Euler angles label')
-parser.add_option('-d', '--degrees',
-                  dest = 'degrees',
-                  action = 'store_true',
-                  help = 'Euler angles are given in degrees [%default]')
-parser.add_option('-m', '--matrix',
-                  dest = 'matrix',
-                  type = 'string', metavar = 'string',
-                  help = 'orientation matrix label')
-parser.add_option('-a',
-                  dest = 'a',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame a vector label')
-parser.add_option('-b',
-                  dest = 'b',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame b vector label')
-parser.add_option('-c',
-                  dest = 'c',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame c vector label')
-parser.add_option('-q', '--quaternion',
+                  help = 'output polar coordinates (r,φ) instead of Cartesian coordinates (x,y)')
+parser.add_option('-o',
+                  '--orientation',
                   dest = 'quaternion',
-                  type = 'string', metavar = 'string',
-                  help = 'quaternion label')
+                  metavar = 'string',
+                  help = 'label of crystal orientation given as unit quaternion [%default]')
 
 parser.set_defaults(pole = (1.0,0.0,0.0),
-                    degrees = False,
+                    quaternion = 'orientation',
                     polar   = False,
                    )
 
 (options, filenames) = parser.parse_args()
 
-input = [options.eulers     is not None,
-         options.a          is not None and \
-         options.b          is not None and \
-         options.c          is not None,
-         options.matrix     is not None,
-         options.quaternion is not None,
-        ]
-
-if np.sum(input) != 1: parser.error('needs exactly one input format.')
-
-(label,dim,inputtype) = [(options.eulers,3,'eulers'),
-                         ([options.a,options.b,options.c],[3,3,3],'frame'),
-                         (options.matrix,9,'matrix'),
-                         (options.quaternion,4,'quaternion'),
-                        ][np.where(input)[0][0]]                                                    # select input label that was requested
-toRadians = math.pi/180.0 if options.degrees else 1.0                                               # rescale degrees to radians
 pole = np.array(options.pole)
 pole /= np.linalg.norm(pole)
 
@@ -98,18 +60,13 @@ for name in filenames:
 
 # ------------------------------------------ sanity checks ----------------------------------------
 
-  errors  = []
-  remarks = []
-  
-  if not np.all(table.label_dimension(label) == dim):  errors.append('input {} does not have dimension {}.'.format(label,dim))
-  else:  column = table.label_index(label)
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors  != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
+  if not table.label_dimension(options.quaternion) == 4:
+    damask.util.croak('input {} does not have dimension 4.'.format(options.quaternion))
+    table.close(dismiss = True)                                                                     # close ASCIItable and remove empty file
     continue
 
+  column = table.label_index(options.quaternion)
+
 # ------------------------------------------ assemble header ---------------------------------------
 
   table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
@@ -119,16 +76,7 @@ for name in filenames:
 # ------------------------------------------ process data ------------------------------------------
   outputAlive = True
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    if inputtype == 'eulers':
-      o = damask.Orientation(Eulers = np.array(list(map(float,table.data[column:column+3])))*toRadians)
-    elif inputtype == 'matrix':
-      o = damask.Orientation(matrix = np.array(list(map(float,table.data[column:column+9]))).reshape(3,3).transpose())
-    elif inputtype == 'frame':
-      o = damask.Orientation(matrix = np.array(list(map(float,table.data[column[0]:column[0]+3] + \
-                                                              table.data[column[1]:column[1]+3] + \
-                                                              table.data[column[2]:column[2]+3]))).reshape(3,3))
-    elif inputtype == 'quaternion':
-      o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))))
+    o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))))
 
     rotatedPole = o.quaternion*pole                                                                 # rotate pole according to crystal orientation
     (x,y) = rotatedPole[0:2]/(1.+abs(pole[2]))                                                      # stereographic projection

processing/post/addSchmidfactors.py

@@ -109,64 +109,42 @@ Add columns listing Schmid factors (and optional trace vector of selected system
 """, version = scriptID)
 
 latticeChoices = ('fcc','bcc','hex')
-parser.add_option('-l','--lattice',
+parser.add_option('-l',
+                  '--lattice',
                   dest = 'lattice', type = 'choice', choices = latticeChoices, metavar='string',
                   help = 'type of lattice structure [%default] {}'.format(latticeChoices))
 parser.add_option('--covera',
                   dest = 'CoverA', type = 'float', metavar = 'float',
                   help = 'C over A ratio for hexagonal systems')
-parser.add_option('-f', '--force',
+parser.add_option('-f',
+                  '--force',
                   dest = 'force',
                   type = 'float', nargs = 3, metavar = 'float float float',
                   help = 'force direction in lab frame [%default]')
-parser.add_option('-n', '--normal',
+parser.add_option('-n',
+                  '--normal',
                   dest = 'normal',
                   type = 'float', nargs = 3, metavar = 'float float float',
-                  help = 'stress plane normal in lab frame [%default]')
-parser.add_option('-e', '--eulers',
-                  dest = 'eulers',
-                  type = 'string', metavar = 'string',
-                  help = 'Euler angles label')
-parser.add_option('-d', '--degrees',
-                  dest = 'degrees',
-                  action = 'store_true',
-                  help = 'Euler angles are given in degrees [%default]')
-parser.add_option('-m', '--matrix',
-                  dest = 'matrix',
-                  type = 'string', metavar = 'string',
-                  help = 'orientation matrix label')
-parser.add_option('-a',
-                  dest = 'a',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame a vector label')
-parser.add_option('-b',
-                  dest = 'b',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame b vector label')
-parser.add_option('-c',
-                  dest = 'c',
-                  type = 'string', metavar = 'string',
-                  help = 'crystal frame c vector label')
-parser.add_option('-q', '--quaternion',
+                  help = 'stress plane normal in lab frame, per default perpendicular to the force')
+parser.add_option('-o',
+                  '--orientation',
                   dest = 'quaternion',
-                  type = 'string', metavar = 'string',
-                  help = 'quaternion label')
+                  metavar = 'string',
+                  help = 'label of crystal orientation given as unit quaternion [%default]')
 
 parser.set_defaults(force = (0.0,0.0,1.0),
+                    quaternion='orientation',
                     normal = None,
                     lattice = latticeChoices[0],
                     CoverA = math.sqrt(8./3.),
-                    degrees = False,
                    )
 
 (options, filenames) = parser.parse_args()
 
-toRadians = math.pi/180.0 if options.degrees else 1.0                                               # rescale degrees to radians
-
 force = np.array(options.force)
 force /= np.linalg.norm(force)
 
-if options.normal:
+if options.normal is not None:
   normal = np.array(options.normal)
   normal /= np.linalg.norm(normal)
   if abs(np.dot(force,normal)) > 1e-3:
@@ -174,22 +152,6 @@ if options.normal:
 else:
   normal = force
 
-input = [options.eulers     is not None,
-         options.a          is not None and \
-         options.b          is not None and \
-         options.c          is not None,
-         options.matrix     is not None,
-         options.quaternion is not None,
-        ]
-
-if np.sum(input) != 1: parser.error('needs exactly one input format.')
-
-(label,dim,inputtype) = [(options.eulers,3,'eulers'),
-                         ([options.a,options.b,options.c],[3,3,3],'frame'),
-                         (options.matrix,9,'matrix'),
-                         (options.quaternion,4,'quaternion'),
-                        ][np.where(input)[0][0]]                                                    # select input label that was requested
-
 slip_direction = np.zeros((len(slipSystems[options.lattice]),3),'f')
 slip_normal    = np.zeros_like(slip_direction)
 
@@ -227,13 +189,12 @@ for name in filenames:
   table.head_read()
 
 # ------------------------------------------ sanity checks ----------------------------------------
-
-  if not np.all(table.label_dimension(label) == dim):
-    damask.util.croak('input {} does not have dimension {}.'.format(label,dim))
+  if not table.label_dimension(options.quaternion) == 4:
+    damask.util.croak('input {} does not have dimension 4.'.format(options.quaternion))
     table.close(dismiss = True)                                                                     # close ASCIItable and remove empty file
     continue
 
-  column = table.label_index(label)
+  column = table.label_index(options.quaternion)
 
 # ------------------------------------------ assemble header ---------------------------------------
 
@@ -251,17 +212,7 @@ for name in filenames:
 
   outputAlive = True
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    if inputtype == 'eulers':
-      o = damask.Orientation(Eulers = np.array(list(map(float,table.data[column:column+3])))*toRadians,)
-    elif inputtype == 'matrix':
-      o = damask.Orientation(matrix = np.array(list(map(float,table.data[column:column+9]))).reshape(3,3).transpose(),)
-    elif inputtype == 'frame':
-      o = damask.Orientation(matrix = np.array(list(map(float,table.data[column[0]:column[0]+3] + \
-                                                              table.data[column[1]:column[1]+3] + \
-                                                              table.data[column[2]:column[2]+3]))).reshape(3,3),)
-    elif inputtype == 'quaternion':
-      o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),)
-
+    o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))))
 
     table.data_append(  np.abs(  np.sum(slip_direction * (o.quaternion * force) ,axis=1) \
                                * np.sum(slip_normal    * (o.quaternion * normal),axis=1)))

processing/post/binXY.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys
@@ -118,10 +118,9 @@ for name in filenames:
       minmax[c] = np.log(minmax[c])                                                                 # change minmax to log, too
 
   delta = minmax[:,1]-minmax[:,0]
-
   (grid,xedges,yedges) = np.histogram2d(table.data[:,0],table.data[:,1],
                                         bins=options.bins,
-                                        range=minmax,
+                                        range=minmax[:2],
                                         weights=None if options.weight is None else table.data[:,2])
 
   if options.normCol:

processing/post/groupTable.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys
@@ -21,18 +21,19 @@ scriptID   = ' '.join([scriptName,damask.version])
 # --------------------------------------------------------------------
 
 parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
-Apply a user-specified function to condense all rows for which column 'label' has identical values into a single row.
-Output table will contain as many rows as there are different (unique) values in the grouping column.
+Apply a user-specified function to condense into a single row all those rows for which columns 'label' have identical values.
+Output table will contain as many rows as there are different (unique) values in the grouping column(s).
 Periodic domain averaging of coordinate values is supported.
 
 Examples:
 For grain averaged values, replace all rows of particular 'texture' with a single row containing their average.
-""", version = scriptID)
+{name} --label texture --function np.average data.txt
+""".format(name = scriptName), version = scriptID)
 
 parser.add_option('-l','--label',
                   dest = 'label',
-                  type = 'string', metavar = 'string',
-                  help = 'column label for grouping rows')
+                  action = 'extend', metavar = '<string LIST>',
+                  help = 'column label(s) for grouping rows')
 parser.add_option('-f','--function',
                   dest = 'function',
                   type = 'string', metavar = 'string',
@@ -40,7 +41,7 @@ parser.add_option('-f','--function',
 parser.add_option('-a','--all',
                   dest = 'all',
                   action = 'store_true',
-                  help = 'apply mapping function also to grouping column')
+                  help = 'apply mapping function also to grouping column(s)')
                   
 group = OptionGroup(parser, "periodic averaging", "")
 
@@ -57,6 +58,7 @@ parser.add_option_group(group)
 
 parser.set_defaults(function = 'np.average',
                     all      = False,
+                    label    = [],
                     boundary = [0.0, 1.0])
 
 (options,filenames) = parser.parse_args()
@@ -71,7 +73,7 @@ try:
 except:
   mapFunction = None
 
-if options.label is None:
+if options.label is []:
   parser.error('no grouping column specified.')
 if not hasattr(mapFunction,'__call__'):
   parser.error('function "{}" is not callable.'.format(options.function))
@@ -89,13 +91,20 @@ for name in filenames:
 
 # ------------------------------------------ sanity checks ---------------------------------------  
 
+  remarks = []
+  errors = []
+
   table.head_read()
-  if table.label_dimension(options.label) != 1:
-    damask.util.croak('column {} is not of scalar dimension.'.format(options.label))
-    table.close(dismiss = True)                                                                     # close ASCIItable and remove empty file
+  grpColumns = table.label_index(options.label)[::-1]
+  grpColumns = grpColumns[np.where(grpColumns>=0)]
+
+  if len(grpColumns) == 0:  errors.append('no valid grouping column present.')
+
+  if remarks != []: damask.util.croak(remarks)
+  if errors != []:
+    damask.util.croak(errors)
+    table.close(dismiss=True)
     continue
-  else:
-    grpColumn = table.label_index(options.label)
 
 # ------------------------------------------ assemble info ---------------------------------------  
 
@@ -108,10 +117,9 @@ for name in filenames:
   indexrange = table.label_indexrange(options.periodic) if options.periodic is not None else []
   rows,cols  = table.data.shape
 
-  table.data = table.data[np.lexsort([table.data[:,grpColumn]])]                                    # sort data by grpColumn
-  
-  values,index = np.unique(table.data[:,grpColumn], return_index = True)                            # unique grpColumn values and their positions
-  index = np.append(index,rows)                                                                     # add termination position
+  table.data = table.data[np.lexsort(table.data[:,grpColumns].T)]                                   # sort data by grpColumn(s)
+  values,index = np.unique(table.data[:,grpColumns], axis=0, return_index=True)                     # unique grpColumn values and their positions
+  index = sorted(np.append(index,rows))                                                             # add termination position
   grpTable = np.empty((len(values), cols))                                                          # initialize output
   
   for i in range(len(values)):                                                                      # iterate over groups (unique values in grpColumn)
@@ -119,7 +127,7 @@ for name in filenames:
     grpTable[i,indexrange] = \
       periodicAverage(table.data[index[i]:index[i+1],indexrange],options.boundary)                  # apply periodicAverage mapping function
 
-    if not options.all: grpTable[i,grpColumn] = table.data[index[i],grpColumn]                      # restore grouping column value
+    if not options.all: grpTable[i,grpColumns] = table.data[index[i],grpColumns]                    # restore grouping column value
   
   table.data = grpTable
 

processing/post/postResults.py

@@ -121,12 +121,8 @@ class MPIEspectral_result:    # mimic py_post result object
       self._logscales   = self._keyedPackedArray('logscales',count=self.N_loadcases,type='i')
 
     self.size         = self._keyedPackedArray('size:',count=3,type='d')
-    if self.size == [None,None,None]:                                                               # no 'size' found, try legacy alias 'dimension'
-      self.size       = self._keyedPackedArray('dimension',count=3,type='d')
 
     self.grid         = self._keyedPackedArray('grid:',count=3,type='i')
-    if self.grid == [None,None,None]:                                                               # no 'grid' found, try legacy alias 'resolution'
-      self.grid         = self._keyedPackedArray('resolution',count=3,type='i')
 
     self.N_nodes      = (self.grid[0]+1)*(self.grid[1]+1)*(self.grid[2]+1)
     self.N_elements   =  self.grid[0]   * self.grid[1]   * self.grid[2]
@@ -142,13 +138,8 @@ class MPIEspectral_result:    # mimic py_post result object
 
 # parameters for file handling depending on output format
 
-    if options.legacy:
-       self.tagLen=8
-       self.fourByteLimit = 2**31 -1 -8
-    else:
-       self.tagLen=0
+    self.tagLen=0
     self.expectedFileSize = self.dataOffset+self.N_increments*(self.tagLen+self.N_elements*self.N_element_scalars*8)
-    if options.legacy: self.expectedFileSize+=self.expectedFileSize//self.fourByteLimit*8             # add extra 8 bytes for additional headers at 4 GB limits
     if self.expectedFileSize != self.filesize:
       print('\n**\n* Unexpected file size. Incomplete simulation or file corrupted!\n**')
 
@@ -280,42 +271,16 @@ class MPIEspectral_result:    # mimic py_post result object
     return self.N_element_scalars
 
   def element_scalar(self,e,idx):
-    if not options.legacy:
-      incStart =  self.dataOffset \
-               +  self.position*8*self.N_elements*self.N_element_scalars
-      where = (e*self.N_element_scalars + idx)*8
-      try:
-        self.file.seek(incStart+where)
-        value = struct.unpack('d',self.file.read(8))[0]
-      except:
-        print('seeking {}'.format(incStart+where))
-        print('e {} idx {}'.format(e,idx))
-        sys.exit(1)
-
-    else:
-      self.fourByteLimit = 2**31 -1 -8
-# header & footer + extra header and footer for 4 byte int range (Fortran)
-# values
-      incStart =  self.dataOffset \
-               +  self.position*8*( 1 + self.N_elements*self.N_element_scalars*8//self.fourByteLimit \
-                                    + self.N_elements*self.N_element_scalars)
-
-      where = (e*self.N_element_scalars + idx)*8
-      try:
-        if where%self.fourByteLimit + 8 >= self.fourByteLimit:                       # danger of reading into fortran record footer at 4 byte limit
-          data=''
-          for i in range(8):
-            self.file.seek(incStart+where+(where//self.fourByteLimit)*8+4)
-            data  += self.file.read(1)
-            where += 1
-          value = struct.unpack('d',data)[0]
-        else:
-          self.file.seek(incStart+where+(where//self.fourByteLimit)*8+4)
-          value = struct.unpack('d',self.file.read(8))[0]
-      except:
-        print('seeking {}'.format(incStart+where+(where//self.fourByteLimit)*8+4))
-        print('e {} idx {}'.format(e,idx))
-        sys.exit(1)
+    incStart =  self.dataOffset \
+             +  self.position*8*self.N_elements*self.N_element_scalars
+    where = (e*self.N_element_scalars + idx)*8
+    try:
+      self.file.seek(incStart+where)
+      value = struct.unpack('d',self.file.read(8))[0]
+    except:
+      print('seeking {}'.format(incStart+where))
+      print('e {} idx {}'.format(e,idx))
+      sys.exit(1)
 
     return [elemental_scalar(node,value) for node in self.element(e).items]
 
@@ -645,8 +610,6 @@ of already processed data points for evaluation.
 
 parser.add_option('-i','--info', action='store_true', dest='info',
                   help='list contents of resultfile')
-parser.add_option('-l','--legacy', action='store_true', dest='legacy',
-                  help='data format of spectral solver is in legacy format (no MPI out)')
 parser.add_option('-n','--nodal', action='store_true', dest='nodal',
                   help='data is extrapolated to nodal value')
 parser.add_option(    '--prefix', dest='prefix',
@@ -673,10 +636,7 @@ parser.add_option('-p','--type', dest='filetype',
                   help = 'type of result file [auto]')
 parser.add_option('-q','--quiet', dest='verbose',
                   action = 'store_false',
-                  help = 'suppress verbose output')
-parser.add_option('--verbose', dest='verbose',
-                  action = 'store_true',
-                  help = 'enable verbose output')
+                  help = 'hide status bar (useful when piping to file)')
 
 group_material = OptionGroup(parser,'Material identifier')
 
@@ -718,9 +678,8 @@ parser.add_option_group(group_general)
 parser.add_option_group(group_special)
 
 parser.set_defaults(info = False,
-                    verbose = False,
-                    legacy = False,
                     nodal = False,
+                    verbose = True,
                     prefix = '',
                     suffix = '',
                     dir = 'postProc',
@@ -747,6 +706,8 @@ if files == []:
   parser.print_help()
   parser.error('no file specified...')
 
+damask.util.report(scriptName,files[0])
+
 if not os.path.exists(files[0]):
   parser.print_help()
   parser.error('invalid file "%s" specified...'%files[0])
@@ -803,12 +764,6 @@ if not options.constitutiveResult:    options.constitutiveResult = []
 options.sort.reverse()
 options.sep.reverse()
 
-# --- start background messaging
-
-if options.verbose:
-  bg = damask.util.backgroundMessage()
-  bg.start()
-
 # --- parse .output and .t16 files
 
 if os.path.splitext(files[0])[1] == '':
@@ -825,18 +780,13 @@ me = {
       'Constitutive':   options.phase,
      }
 
-if options.verbose: bg.set_message('parsing .output files...')
-
 for what in me:
   outputFormat[what] = ParseOutputFormat(filename, what, me[what])
   if '_id' not in outputFormat[what]['specials']:
     print("\nsection '{}' not found in <{}>".format(me[what], what))
     print('\n'.join(map(lambda x:'  [%s]'%x, outputFormat[what]['specials']['brothers'])))
 
-if options.verbose: bg.set_message('opening result file...')
-
 p = OpenPostfile(filename+extension,options.filetype,options.nodal)
-if options.verbose: bg.set_message('parsing result file...')
 stat = ParsePostfile(p, filename, outputFormat)
 if options.filetype == 'marc':
   stat['NumberOfIncrements'] -= 1             # t16 contains one "virtual" increment (at 0)
@@ -879,8 +829,10 @@ if options.info:
 # --- build connectivity maps
 
 elementsOfNode = {}
-for e in range(stat['NumberOfElements']):
-  if options.verbose and e%1000 == 0: bg.set_message('connect elem %i...'%e)
+Nelems = stat['NumberOfElements']
+for e in range(Nelems):
+  if options.verbose and Nelems >= 50 and e%(Nelems//50) == 0:                                      # report in 2% steps if possible and avoid modulo by zero
+    damask.util.progressBar(iteration=e,total=Nelems,prefix='1/3: connecting elements')
   for n in map(p.node_sequence,p.element(e).items):
     if n not in elementsOfNode:
       elementsOfNode[n] = [p.element_id(e)]
@@ -899,10 +851,13 @@ index = {}
 groups = []
 groupCount = 0
 memberCount = 0
+damask.util.progressBar(iteration=1,total=1,prefix='1/3: connecting elements')
 
 if options.nodalScalar:
-  for n in range(stat['NumberOfNodes']):
-    if options.verbose and n%1000 == 0: bg.set_message('scan node %i...'%n)
+  Npoints = stat['NumberOfNodes']
+  for n in range(Npoints):
+    if options.verbose and Npoints >= 50 and e%(Npoints//50) == 0:                                  # report in 2% steps if possible and avoid modulo by zero
+      damask.util.progressBar(iteration=n,total=Npoints,prefix='2/3: scanning nodes     ')
     myNodeID = p.node_id(n)
     myNodeCoordinates = [p.node(n).x, p.node(n).y, p.node(n).z]
     myElemID = 0
@@ -911,32 +866,35 @@ if options.nodalScalar:
 
     # generate an expression that is only true for the locations specified by options.filter
     filter = substituteLocation(options.filter, [myElemID,myNodeID,myIpID,myGrainID], myNodeCoordinates)
-    if filter != '' and not eval(filter):                                                              # for all filter expressions that are not true:...
-      continue                                                                                         # ... ignore this data point and continue with next
+    if filter != '' and not eval(filter):                                                           # for all filter expressions that are not true:...
+      continue                                                                                      # ... ignore this data point and continue with next
 
     # --- group data locations
     # generate a unique key for a group of separated data based on the separation criterium for the location
     grp = substituteLocation('#'.join(options.sep), [myElemID,myNodeID,myIpID,myGrainID], myNodeCoordinates)
 
-    if grp not in index:                                                                               # create a new group if not yet present
+    if grp not in index:                                                                            # create a new group if not yet present
       index[grp] = groupCount
-      groups.append([[0,0,0,0,0.0,0.0,0.0]])                                                           # initialize with avg location
+      groups.append([[0,0,0,0,0.0,0.0,0.0]])                                                        # initialize with avg location
       groupCount += 1
 
     groups[index[grp]][0][:4] = mapIncremental('','unique',
                                                len(groups[index[grp]])-1,
                                                groups[index[grp]][0][:4],
-                                               [myElemID,myNodeID,myIpID,myGrainID])                   # keep only if unique average location
+                                               [myElemID,myNodeID,myIpID,myGrainID])                # keep only if unique average location
     groups[index[grp]][0][4:] = mapIncremental('','avg',
                                                len(groups[index[grp]])-1,
                                                groups[index[grp]][0][4:],
-                                               myNodeCoordinates)                                      # incrementally update average location
-    groups[index[grp]].append([myElemID,myNodeID,myIpID,myGrainID,0])                                  # append a new list defining each group member
+                                               myNodeCoordinates)                                   # incrementally update average location
+    groups[index[grp]].append([myElemID,myNodeID,myIpID,myGrainID,0])                               # append a new list defining each group member
     memberCount += 1
+  damask.util.progressBar(iteration=1,total=1,prefix='2/3: scanning nodes     ')
 
 else:
-  for e in range(stat['NumberOfElements']):
-    if options.verbose and e%1000 == 0: bg.set_message('scan elem %i...'%e)
+  Nelems = stat['NumberOfElements']
+  for e in range(Nelems):
+    if options.verbose and Nelems >= 50 and e%(Nelems//50) == 0:                                    # report in 2% steps if possible and avoid modulo by zero
+      damask.util.progressBar(iteration=e,total=Nelems,prefix='2/3: scanning elements  ')
     myElemID = p.element_id(e)
     myIpCoordinates = ipCoords(p.element(e).type, list(map(lambda node: [node.x, node.y, node.z],
                                                          list(map(p.node, map(p.node_sequence, p.element(e).items))))))
@@ -976,6 +934,7 @@ else:
                                                    myIpCoordinates[n])                              # incrementally update average location
         groups[index[grp]].append([myElemID,myNodeID,myIpID,myGrainID,n])                           # append a new list defining each group member
         memberCount += 1
+  damask.util.progressBar(iteration=1,total=1,prefix='2/3: scanning elements  ')
 
 
 # ---------------------------   sort groups   --------------------------------
@@ -1002,7 +961,6 @@ if 'none' not in map(str.lower, options.sort):
       theKeys.append('x[0][%i]'%where[criterium])
 
 sortKeys = eval('lambda x:(%s)'%(','.join(theKeys)))
-if options.verbose: bg.set_message('sorting groups...')
 groups.sort(key = sortKeys)                                                                         # in-place sorting to save mem
 
 
@@ -1021,8 +979,6 @@ standard = ['inc'] + \
 
 # ---------------------------   loop over positions   --------------------------------
 
-if options.verbose: bg.set_message('getting map between positions and increments...')
-
 incAtPosition = {}
 positionOfInc = {}
 
@@ -1048,8 +1004,8 @@ increments = [incAtPosition[x] for x in locations] # build list of increments to
 
 time_start = time.time()
 
+Nincs = len([i for i in locations])
 for incCount,position in enumerate(locations):     # walk through locations
-
   p.moveto(position+offset_pos)                    # wind to correct position
 
 # ---------------------------   file management   --------------------------------
@@ -1075,16 +1031,14 @@ for incCount,position in enumerate(locations):     # walk through locations
 # ---------------------------   read and map data per group   --------------------------------
 
   member = 0
-  for group in groups:
-
+  Ngroups = len(groups)
+  for j,group in enumerate(groups):
+    f = incCount*Ngroups + j
+    if options.verbose and (Ngroups*Nincs) >= 50 and f%((Ngroups*Nincs)//50) == 0:                  # report in 2% steps if possible and avoid modulo by zero
+      damask.util.progressBar(iteration=f,total=Ngroups*Nincs,prefix='3/3: processing points  ')
     N = 0                                                                                           # group member counter
     for (e,n,i,g,n_local) in group[1:]:                                                             # loop over group members
       member += 1
-      if member%1000 == 0:
-        time_delta = ((len(locations)*memberCount)/float(member+incCount*memberCount)-1.0)*(time.time()-time_start)
-        if options.verbose: bg.set_message('(%02i:%02i:%02i) processing point %i of %i from increment %i (position %i)...'
-          %(time_delta//3600,time_delta%3600//60,time_delta%60,member,memberCount,increments[incCount],position))
-
       newby = []                                                                                    # current member's data
 
       if options.nodalScalar:
@@ -1133,7 +1087,7 @@ for incCount,position in enumerate(locations):     # walk through locations
                                       ['Crystallite']*len(options.crystalliteResult) +
                                       ['Constitutive']*len(options.constitutiveResult)
                                       ):
-          outputIndex = (list(zip(*outputFormat[resultType]['outputs']))[0]).index(label)             # find the position of this output in the outputFormat
+          outputIndex = (list(zip(*outputFormat[resultType]['outputs']))[0]).index(label)           # find the position of this output in the outputFormat
           length = int(outputFormat[resultType]['outputs'][outputIndex][1])
           thisHead = heading('_',[[component,''.join( label.split() )] for component in range(int(length>1),length+int(length>1))])
           if assembleHeader: header += thisHead
@@ -1172,6 +1126,7 @@ for incCount,position in enumerate(locations):     # walk through locations
                                  group[0] + \
                                  mappedResult)
                         )) + '\n')
+damask.util.progressBar(iteration=1,total=1,prefix='3/3: processing points  ')
 
 if fileOpen:
   file.close()

processing/post/rotateData.py

@@ -18,19 +18,15 @@ Rotate vector and/or tensor column data by given angle around given axis.
 
 """, version = scriptID)
 
-parser.add_option('-v','--vector',
-                  dest = 'vector',
+parser.add_option('-d', '--data',
+                  dest = 'data',
                   action = 'extend', metavar = '<string LIST>',
-                  help = 'column heading of vector(s) to rotate')
-parser.add_option('-t','--tensor',
-                  dest = 'tensor',
-                  action = 'extend', metavar = '<string LIST>',
-                  help = 'column heading of tensor(s) to rotate')
+                  help = 'vector/tensor value(s) label(s)')
 parser.add_option('-r', '--rotation',
                   dest = 'rotation',
                   type = 'float', nargs = 4, metavar = ' '.join(['float']*4),
                   help = 'angle and axis to rotate data [%default]')
-parser.add_option('-d', '--degrees',
+parser.add_option('--degrees',
                   dest = 'degrees',
                   action = 'store_true',
                   help = 'angles are given in degrees [%default]')
@@ -41,7 +37,7 @@ parser.set_defaults(rotation = (0.,1.,1.,1.),
                     
 (options,filenames) = parser.parse_args()
 
-if options.vector is None and options.tensor is None:
+if options.data is None:
   parser.error('no data column specified.')
 
 toRadians = math.pi/180.0 if options.degrees else 1.0                                               # rescale degrees to radians
@@ -59,27 +55,24 @@ for name in filenames:
   except: continue
   damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------
+# --- interpret header ----------------------------------------------------------------------------
 
   table.head_read()
 
-# ------------------------------------------ sanity checks ----------------------------------------
-
-  items = {
-            'tensor': {'dim': 9, 'shape': [3,3], 'labels':options.tensor, 'active':[], 'column': []},
-            'vector': {'dim': 3, 'shape': [3],   'labels':options.vector, 'active':[], 'column': []},
-          }
   errors  = []
   remarks = []
-  column = {}
+  active  = {'vector':[],'tensor':[]}
 
-  for type, data in items.items():
-    for what in data['labels']:
-      dim = table.label_dimension(what)
-      if dim != data['dim']: remarks.append('column {} is not a {}.'.format(what,type))
-      else:
-        items[type]['active'].append(what)
-        items[type]['column'].append(table.label_index(what))
+  for i,dim in enumerate(table.label_dimension(options.data)):
+    label = options.data[i]
+    if dim == -1:
+      remarks.append('"{}" not found...'.format(label))
+    elif dim ==  3:
+      remarks.append('adding vector "{}"...'.format(label))
+      active['vector'].append(label)
+    elif dim ==  9:
+      remarks.append('adding tensor "{}"...'.format(label))
+      active['tensor'].append(label)
 
   if remarks != []: damask.util.croak(remarks)
   if errors  != []:
@@ -95,20 +88,14 @@ for name in filenames:
 # ------------------------------------------ process data ------------------------------------------
   outputAlive = True
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-
-    datatype = 'vector'
-
-    for column in items[datatype]['column']:                                                        # loop over all requested labels
-      table.data[column:column+items[datatype]['dim']] = \
-        q * np.array(list(map(float,table.data[column:column+items[datatype]['dim']])))
-
-    datatype = 'tensor'
-
-    for column in items[datatype]['column']:                                                        # loop over all requested labels
-      table.data[column:column+items[datatype]['dim']] = \
-        np.dot(R,np.dot(np.array(list(map(float,table.data[column:column+items[datatype]['dim']]))).\
-                        reshape(items[datatype]['shape']),R.transpose())).reshape(items[datatype]['dim'])
-
+    for v in active['vector']:
+      column = table.label_index(v)
+      table.data[column:column+3] = q * np.array(list(map(float,table.data[column:column+3])))
+    for t in active['tensor']:
+      column = table.label_index(t)
+      table.data[column:column+9] = \
+        np.dot(R,np.dot(np.array(list(map(float,table.data[column:column+9]))).reshape((3,3)),
+                        R.transpose())).reshape((9))
     outputAlive = table.data_write()                                                                # output processed line
 
 # ------------------------------------------ output finalization -----------------------------------  

processing/post/viewTable.py

@@ -61,7 +61,14 @@ for name in filenames:
     table = damask.ASCIItable(name = name,
                               buffered = False, labeled = options.labeled, readonly = True)
   except: continue
-  damask.util.report(scriptName,name)
+  details = ', '.join(
+                      (['header'] if options.table                  else []) +
+                      (['info']   if options.head or options.info   else []) +
+                      (['labels'] if options.head or options.labels else []) +
+                      (['data']   if options.data                   else []) +
+                      []
+                     )
+  damask.util.report(scriptName,name + ('' if details == '' else ' -- '+details))
 
 # ------------------------------------------ output head ---------------------------------------  
 

processing/pre/geom_fromVoronoiTessellation.py

@@ -323,12 +323,13 @@ for name in filenames:
                        ]
     if hasEulers:
       config_header += ['<texture>']
+      theAxes = [] if options.axes is None else ['axes\t{} {} {}'.format(*options.axes)]
       for ID in grainIDs:
         eulerID = np.nonzero(grains == ID)[0][0]                                                    # find first occurrence of this grain id
         config_header += ['[Grain{}]'.format(str(ID).zfill(formatwidth)),
                           '(gauss)\tphi1 {:g}\tPhi {:g}\tphi2 {:g}\tscatter 0.0\tfraction 1.0'.format(*eulers[eulerID])
-                         ]
-        if options.axes is not None: config_header.append('axes\t{} {} {}'.format(*options.axes))
+                         ] + theAxes
+    config_header += ['<!skip>']
   
   table.labels_clear()
   table.info_clear()

processing/pre/geom_rotate.py

@@ -60,8 +60,6 @@ eulers = np.array(damask.orientation.Orientation(
                          degrees    = options.degrees,
                   ).asEulers(degrees=True))
 
-damask.util.croak('{} {} {}'.format(*eulers))
-
 # --- loop over input files -------------------------------------------------------------------------
 
 if filenames == []: filenames = [None]

python/damask/__init__.py

@@ -13,7 +13,7 @@ from .asciitable  import ASCIItable       # noqa
     
 from .config      import Material         # noqa
 from .colormaps   import Colormap, Color  # noqa
-from .orientation import Quaternion, Rodrigues, Symmetry, Orientation # noqa
+from .orientation import Quaternion, Symmetry, Orientation # noqa
 
 #from .block       import Block           # only one class
 from .result      import Result           # noqa

python/damask/asciitable.py

@@ -494,7 +494,7 @@ class ASCIItable():
                            1)))
       use = np.array(columns) if len(columns) > 0 else None
 
-      self.tags = list(np.array(self.tags)[use])                                                    # update labels with valid subset
+      self.tags = list(np.array(self.__IO__['tags'])[use])                                         # update labels with valid subset
 
     self.data = np.loadtxt(self.__IO__['in'],usecols=use,ndmin=2)
 #    self.data = np.genfromtxt(self.__IO__['in'],dtype=None,names=self.tags,usecols=use)

python/damask/orientation.py

@@ -7,24 +7,6 @@
 import math,os
 import numpy as np
 
-# ******************************************************************************************
-class Rodrigues:
-
-    def __init__(self, vector = np.zeros(3)):
-      self.vector = vector
-
-    def asQuaternion(self):
-      norm = np.linalg.norm(self.vector)
-      halfAngle = np.arctan(norm)
-      return Quaternion(np.cos(halfAngle),np.sin(halfAngle)*self.vector/norm)
-
-    def asAngleAxis(self):
-      norm = np.linalg.norm(self.vector)
-      halfAngle = np.arctan(norm)
-      return (2.0*halfAngle,self.vector/norm)
-
-
-
 # ******************************************************************************************
 class Quaternion:
     u"""
@@ -87,11 +69,11 @@ class Quaternion:
       """Multiplication"""
       # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
       P = -1.0
-      try:                                                          # quaternion
+      try:                                                           # quaternion
           return self.__class__(q=self.q*other.q - np.dot(self.p,other.p),
                                 p=self.q*other.p + other.q*self.p + P * np.cross(self.p,other.p))
       except: pass
-      try:                                                         # vector (perform passive rotation)
+      try:                                                           # vector (perform passive rotation)
           ( x, y, z) = self.p
           (Vx,Vy,Vz) = other[0:3]
           A = self.q*self.q - np.dot(self.p,self.p)
@@ -104,7 +86,7 @@ class Quaternion:
             A*Vz + B*z + C*(x*Vy - y*Vx),
             ])
       except: pass
-      try:                                                        # scalar
+      try:                                                           # scalar
           return self.__class__(q=self.q*other,
                                 p=self.p*other)
       except:
@@ -114,7 +96,7 @@ class Quaternion:
       """In-place multiplication"""
       # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
       P = -1.0
-      try:                                                        # Quaternion
+      try:                                                           # Quaternion
           self.q = self.q*other.q - np.dot(self.p,other.p)
           self.p = self.q*other.p + other.q*self.p + P * np.cross(self.p,other.p)
       except: pass
@@ -178,12 +160,13 @@ class Quaternion:
     magnitude = __abs__
 
     def __eq__(self,other):
-      """Equal at e-8 precision"""
-      return (self-other).magnitude() < 1e-8 or (-self-other).magnitude() < 1e-8
+      """Equal (sufficiently close) to each other"""
+      return np.isclose(( self-other).magnitude(),0.0) \
+          or np.isclose((-self-other).magnitude(),0.0)
 
     def __ne__(self,other):
-      """Not equal at e-8 precision"""
-      return not self.__eq__(self,other)
+      """Not equal (sufficiently close) to each other"""
+      return not self.__eq__(other)
 
     def __cmp__(self,other):
       """Linear ordering"""
@@ -193,11 +176,6 @@ class Quaternion:
     def magnitude_squared(self):
       return self.q ** 2 + np.dot(self.p,self.p)
 
-    def identity(self):
-      self.q = 1.
-      self.p = np.zeros(3,dtype=float)
-      return self
-
     def normalize(self):
       d = self.magnitude()
       if d > 0.0:
@@ -209,13 +187,6 @@ class Quaternion:
       self.p = -self.p
       return self
 
-    def inverse(self):
-      d = self.magnitude()
-      if d > 0.0:
-        self.conjugate()
-        self /= d
-      return self
-
     def homomorph(self):
       if self.q < 0.0:
         self.q = -self.q
@@ -228,16 +199,13 @@ class Quaternion:
     def conjugated(self):
       return self.copy().conjugate()
 
-    def inversed(self):
-      return self.copy().inverse()
-
     def homomorphed(self):
       return self.copy().homomorph()
 
     def asList(self):
       return [self.q]+list(self.p)
 
-    def asM(self):                                                # to find Averaging Quaternions (see F. Landis Markley et al.)
+    def asM(self):                                                   # to find Averaging Quaternions (see F. Landis Markley et al.)
       return np.outer(self.asList(),self.asList())
       
     def asMatrix(self):
@@ -257,24 +225,26 @@ class Quaternion:
         ])
 
     def asAngleAxis(self,
-                    degrees = False):
-      if self.q > 1.:
-          self.normalize()
+                    degrees = False,
+                    flat = False):
 
-      s = math.sqrt(1. - self.q**2)
-      x = 2*self.q**2 - 1.
-      y = 2*self.q * s
+      angle = 2.0*math.acos(self.q)
 
-      angle = math.atan2(y,x)
-      if angle < 0.0:
-        angle *= -1.
-        s     *= -1.
+      if np.isclose(angle,0.0):
+        angle = 0.0
+        axis  = np.array([0.0,0.0,1.0])
+      elif np.isclose(self.q,0.0):
+        angle = math.pi
+        axis  = self.p
+      else:
+        axis  = np.sign(self.q)*self.p/np.linalg.norm(self.p)
 
-      return (np.degrees(angle) if degrees else angle,
-              np.array([1.0, 0.0, 0.0] if np.abs(angle) < 1e-6 else self.p / s))
+      angle = np.degrees(angle) if degrees else angle
+
+      return np.hstack((angle,axis)) if flat else (angle,axis)
 
     def asRodrigues(self):
-      return np.inf*np.ones(3) if self.q == 0.0 else self.p/self.q
+      return np.inf*np.ones(3) if np.isclose(self.q,0.0) else self.p/self.q
 
     def asEulers(self,
                  degrees = False):
@@ -285,9 +255,9 @@ class Quaternion:
       q12 = self.p[0]**2 + self.p[1]**2
       chi = np.sqrt(q03*q12)
       
-      if abs(chi) < 1e-10 and abs(q12) < 1e-10:
+      if np.isclose(chi,0.0) and np.isclose(q12,0.0):
         eulers = np.array([math.atan2(-2*P*self.q*self.p[2],self.q**2-self.p[2]**2),0,0])
-      elif abs(chi) < 1e-10 and abs(q03) < 1e-10:
+      elif np.isclose(chi,0.0) and np.isclose(q03,0.0):
         eulers = np.array([math.atan2( 2  *self.p[0]*self.p[1],self.p[0]**2-self.p[1]**2),np.pi,0])
       else:
         eulers = np.array([math.atan2((self.p[0]*self.p[2]-P*self.q*self.p[1])/chi,(-P*self.q*self.p[0]-self.p[1]*self.p[2])/chi),
@@ -295,6 +265,7 @@ class Quaternion:
                            math.atan2((P*self.q*self.p[1]+self.p[0]*self.p[2])/chi,( self.p[1]*self.p[2]-P*self.q*self.p[0])/chi),
                           ])
 
+      eulers %= 2.0*math.pi                                          # enforce positive angles
       return np.degrees(eulers) if degrees else eulers
 
 
@@ -311,10 +282,12 @@ class Quaternion:
         randomSeed = int(binascii.hexlify(os.urandom(4)),16)
       np.random.seed(randomSeed)
       r = np.random.random(3)
-      w = math.cos(2.0*math.pi*r[0])*math.sqrt(r[2])
-      x = math.sin(2.0*math.pi*r[1])*math.sqrt(1.0-r[2])
-      y = math.cos(2.0*math.pi*r[1])*math.sqrt(1.0-r[2])
-      z = math.sin(2.0*math.pi*r[0])*math.sqrt(r[2])
+      A = math.sqrt(max(0.0,r[2]))
+      B = math.sqrt(max(0.0,1.0-r[2]))
+      w = math.cos(2.0*math.pi*r[0])*A
+      x = math.sin(2.0*math.pi*r[1])*B
+      y = math.cos(2.0*math.pi*r[1])*B
+      z = math.sin(2.0*math.pi*r[0])*A
       return cls(quat=[w,x,y,z])
 
 
@@ -372,10 +345,10 @@ class Quaternion:
 
       # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
       P = -1.0
-      w =  0.5*math.sqrt(1.+m[0,0]+m[1,1]+m[2,2])
-      x = P*0.5*math.sqrt(1.+m[0,0]-m[1,1]-m[2,2])
-      y = P*0.5*math.sqrt(1.-m[0,0]+m[1,1]-m[2,2])
-      z = P*0.5*math.sqrt(1.-m[0,0]-m[1,1]+m[2,2])
+      w =   0.5*math.sqrt(max(0.0,1.0+m[0,0]+m[1,1]+m[2,2]))
+      x = P*0.5*math.sqrt(max(0.0,1.0+m[0,0]-m[1,1]-m[2,2]))
+      y = P*0.5*math.sqrt(max(0.0,1.0-m[0,0]+m[1,1]-m[2,2]))
+      z = P*0.5*math.sqrt(max(0.0,1.0-m[0,0]-m[1,1]+m[2,2]))
 
       x *= -1 if m[2,1] < m[1,2] else 1
       y *= -1 if m[0,2] < m[2,0] else 1
@@ -443,16 +416,16 @@ class Symmetry:
 
 
   def __repr__(self):
-    """Readbable string"""
+    """Readable string"""
     return '{}'.format(self.lattice)
 
 
   def __eq__(self, other):
-    """Equal"""
+    """Equal to other"""
     return self.lattice == other.lattice
 
   def __neq__(self, other):
-    """Not equal"""
+    """Not equal to other"""
     return not self.__eq__(other)
 
   def __cmp__(self,other):
@@ -529,7 +502,7 @@ class Symmetry:
                   ]
 
     return list(map(Quaternion,
-               np.array(symQuats)[np.atleast_1d(np.array(who)) if who != [] else range(len(symQuats))]))
+                    np.array(symQuats)[np.atleast_1d(np.array(who)) if who != [] else range(len(symQuats))]))
     
     
   def equivalentQuaternions(self,
@@ -541,7 +514,7 @@ class Symmetry:
 
   def inFZ(self,R):
     """Check whether given Rodrigues vector falls into fundamental zone of own symmetry."""
-    if isinstance(R, Quaternion): R = R.asRodrigues()                                               # translate accidentially passed quaternion
+    if isinstance(R, Quaternion): R = R.asRodrigues()                                               # translate accidentally passed quaternion
 # fundamental zone in Rodrigues space is point symmetric around origin
     R = abs(R)                                                                                      
     if self.lattice == 'cubic':
@@ -668,7 +641,7 @@ class Symmetry:
     if color:                                                                                       # have to return color array
       if inSST:
         rgb = np.power(theComponents/np.linalg.norm(theComponents),0.5)                             # smoothen color ramps
-        rgb = np.minimum(np.ones(3,dtype=float),rgb)                                                        # limit to maximum intensity
+        rgb = np.minimum(np.ones(3,dtype=float),rgb)                                                # limit to maximum intensity
         rgb /= max(rgb)                                                                             # normalize to (HS)V = 1
       else:
         rgb = np.zeros(3,dtype=float)
@@ -747,8 +720,9 @@ class Orientation:
   rodrigues = property(asRodrigues)
 
   def asAngleAxis(self,
-                  degrees = False):
-    return self.quaternion.asAngleAxis(degrees)
+                  degrees = False,
+                  flat = False):
+    return self.quaternion.asAngleAxis(degrees,flat)
   angleAxis = property(asAngleAxis)
 
   def asMatrix(self):

python/damask/util.py

@@ -132,6 +132,43 @@ class extendableOption(Option):
     else:
       Option.take_action(self, action, dest, opt, value, values, parser)
 
+# Print iterations progress
+# from https://gist.github.com/aubricus/f91fb55dc6ba5557fbab06119420dd6a
+def progressBar(iteration, total, prefix='', bar_length=50):
+  """
+  Call in a loop to create terminal progress bar
+
+  @params:
+      iteration   - Required  : current iteration (Int)
+      total       - Required  : total iterations (Int)
+      prefix      - Optional  : prefix string (Str)
+      bar_length  - Optional  : character length of bar (Int)
+  """
+  fraction = iteration / float(total)
+  if not hasattr(progressBar, "last_fraction"):                                                     # first call to function
+    progressBar.start_time    = time.time()
+    progressBar.last_fraction = -1.0
+    remaining_time = '   n/a'
+  else:
+    if fraction <= progressBar.last_fraction or iteration == 0:                                     # reset: called within a new loop
+      progressBar.start_time    = time.time()
+      progressBar.last_fraction = -1.0
+      remaining_time = '   n/a'
+    else:
+      progressBar.last_fraction = fraction
+      remainder = (total - iteration) * (time.time()-progressBar.start_time)/iteration
+      remaining_time = '{: 3d}:'.format(int( remainder//3600)) + \
+                       '{:02d}:'.format(int((remainder//60)%60)) + \
+                       '{:02d}' .format(int( remainder     %60))
+
+  filled_length = int(round(bar_length * fraction))
+  bar = '█' * filled_length + '░' * (bar_length - filled_length)
+
+  sys.stderr.write('\r{} {} {}'.format(prefix, bar, remaining_time)),
+
+  if iteration == total: sys.stderr.write('\n\n')
+  sys.stderr.flush()
+
 # -----------------------------
 class backgroundMessage(threading.Thread):
   """Reporting with animation to indicate progress"""

src/CMakeLists.txt

@@ -94,9 +94,7 @@ list(APPEND OBJECTFILES $<TARGET_OBJECTS:PLASTIC>)
 add_library (KINEMATICS OBJECT
   "kinematics_cleavage_opening.f90"
   "kinematics_slipplane_opening.f90"
-  "kinematics_thermal_expansion.f90"
-  "kinematics_vacancy_strain.f90"
-  "kinematics_hydrogen_strain.f90")
+  "kinematics_thermal_expansion.f90")
 add_dependencies(KINEMATICS DAMASK_HELPERS)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:KINEMATICS>)
 
@@ -106,10 +104,7 @@ add_library (SOURCE OBJECT
   "source_damage_isoBrittle.f90"
   "source_damage_isoDuctile.f90"
   "source_damage_anisoBrittle.f90"
-  "source_damage_anisoDuctile.f90"
-  "source_vacancy_phenoplasticity.f90"
-  "source_vacancy_irradiation.f90"
-  "source_vacancy_thermalfluc.f90")
+  "source_damage_anisoDuctile.f90")
 add_dependencies(SOURCE DAMASK_HELPERS)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:SOURCE>)
 
@@ -128,25 +123,6 @@ add_library(HOMOGENIZATION OBJECT
 add_dependencies(HOMOGENIZATION CRYSTALLITE)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:HOMOGENIZATION>)
 
-add_library(HYDROGENFLUX OBJECT
-  "hydrogenflux_isoconc.f90"
-  "hydrogenflux_cahnhilliard.f90")
-add_dependencies(HYDROGENFLUX CRYSTALLITE)
-list(APPEND OBJECTFILES $<TARGET_OBJECTS:HYDROGENFLUX>)
-
-add_library(POROSITY OBJECT
-  "porosity_none.f90"
-  "porosity_phasefield.f90")
-add_dependencies(POROSITY CRYSTALLITE)
-list(APPEND OBJECTFILES $<TARGET_OBJECTS:POROSITY>)
-
-add_library(VACANCYFLUX OBJECT
-  "vacancyflux_isoconc.f90"
-  "vacancyflux_isochempot.f90"
-  "vacancyflux_cahnhilliard.f90")
-add_dependencies(VACANCYFLUX CRYSTALLITE)
-list(APPEND OBJECTFILES $<TARGET_OBJECTS:VACANCYFLUX>)
-
 add_library(DAMAGE OBJECT
   "damage_none.f90"
   "damage_local.f90"
@@ -162,7 +138,7 @@ add_dependencies(THERMAL CRYSTALLITE)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:THERMAL>)
 
 add_library(DAMASK_ENGINE OBJECT "homogenization.f90")
-add_dependencies(DAMASK_ENGINE THERMAL DAMAGE VACANCYFLUX POROSITY HYDROGENFLUX HOMOGENIZATION)
+add_dependencies(DAMASK_ENGINE THERMAL DAMAGE HOMOGENIZATION)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_ENGINE>)
 
 add_library(DAMASK_CPFE OBJECT "CPFEM2.f90")

src/CPFEM.f90

@@ -304,8 +304,6 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
    homogState, &
    thermalState, &
    damageState, &
-   vacancyfluxState, &
-   hydrogenfluxState, &
    phaseAt, phasememberAt, &
    material_phase, &
    phase_plasticity, &
@@ -421,8 +419,6 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
      homogState       (homog)%state0 =  homogState       (homog)%state
      thermalState     (homog)%state0 =  thermalState     (homog)%state
      damageState      (homog)%state0 =  damageState      (homog)%state
-     vacancyfluxState (homog)%state0 =  vacancyfluxState (homog)%state
-     hydrogenfluxState(homog)%state0 =  hydrogenfluxState(homog)%state
    enddo
   
 

src/CPFEM2.f90

@@ -177,7 +177,6 @@ subroutine CPFEM_init
    enddo
    call HDF5_closeGroup(groupHomogID)
 
-  
    call HDF5_closeFile(fileHandle)
    
    restartRead = .false.
@@ -209,8 +208,6 @@ subroutine CPFEM_age()
    homogState, &
    thermalState, &
    damageState, &
-   vacancyfluxState, &
-   hydrogenfluxState, &
    material_phase, &
    phase_plasticity, &
    phase_Nsources
@@ -271,8 +268,6 @@ subroutine CPFEM_age()
    homogState       (homog)%state0 =  homogState       (homog)%state
    thermalState     (homog)%state0 =  thermalState     (homog)%state
    damageState      (homog)%state0 =  damageState      (homog)%state
-   vacancyfluxState (homog)%state0 =  vacancyfluxState (homog)%state
-   hydrogenfluxState(homog)%state0 =  hydrogenfluxState(homog)%state
  enddo
 
  if (restartWrite) then
@@ -332,7 +327,7 @@ subroutine CPFEM_results(inc,time)
  call results_openJobFile
  call results_addIncrement(inc,time)
  call constitutive_results()
- call results_removeLink('current') ! put this into closeJobFile
+ call results_removeLink('current') ! ToDo: put this into closeJobFile
  call results_closeJobFile
 
 end subroutine CPFEM_results

src/IO.f90

@@ -1251,6 +1251,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
    msg = 'negative number systems requested'
  case (145_pInt)
    msg = 'too many systems requested'
+ case (146_pInt)
+   msg = 'number of values does not match'
 
 !--------------------------------------------------------------------------------------------------
 ! material error messages and related messages in mesh

src/commercialFEM_fileList.f90

@@ -21,14 +21,9 @@
 #include "source_damage_isoDuctile.f90"
 #include "source_damage_anisoBrittle.f90"
 #include "source_damage_anisoDuctile.f90"
-#include "source_vacancy_phenoplasticity.f90"
-#include "source_vacancy_irradiation.f90"
-#include "source_vacancy_thermalfluc.f90"
 #include "kinematics_cleavage_opening.f90"
 #include "kinematics_slipplane_opening.f90"
 #include "kinematics_thermal_expansion.f90"
-#include "kinematics_vacancy_strain.f90"
-#include "kinematics_hydrogen_strain.f90"
 #include "plastic_none.f90"
 #include "plastic_isotropic.f90"
 #include "plastic_phenopowerlaw.f90"
@@ -47,12 +42,5 @@
 #include "damage_none.f90"
 #include "damage_local.f90"
 #include "damage_nonlocal.f90"
-#include "vacancyflux_isoconc.f90"
-#include "vacancyflux_isochempot.f90"
-#include "vacancyflux_cahnhilliard.f90"
-#include "porosity_none.f90"
-#include "porosity_phasefield.f90"
-#include "hydrogenflux_isoconc.f90"
-#include "hydrogenflux_cahnhilliard.f90"
 #include "homogenization.f90"
 #include "CPFEM.f90"

src/config.f90

@@ -142,7 +142,7 @@ subroutine config_init()
     
      case (trim(material_partPhase))
        call parseFile(phase_name,config_phase,line,fileContent(i+1:))
-       if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6)
+       if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase          parsed'; flush(6)
     
      case (trim(material_partMicrostructure))
        call parseFile(microstructure_name,config_microstructure,line,fileContent(i+1:))
@@ -150,7 +150,7 @@ subroutine config_init()
     
      case (trim(material_partCrystallite))
        call parseFile(crystallite_name,config_crystallite,line,fileContent(i+1:))
-       if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6)
+       if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite    parsed'; flush(6)
     
      case (trim(material_partHomogenization))
        call parseFile(homogenization_name,config_homogenization,line,fileContent(i+1:))
@@ -158,7 +158,7 @@ subroutine config_init()
     
      case (trim(material_partTexture))
        call parseFile(texture_name,config_texture,line,fileContent(i+1:))
-       if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6)
+       if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture        parsed'; flush(6)
 
    end select
 
@@ -318,7 +318,7 @@ subroutine show(this)
  do while (associated(item%next))
    write(6,'(a)') ' '//trim(item%string%val)
    item => item%next
- end do
+ enddo
 
 end subroutine show
 
@@ -391,7 +391,7 @@ logical function keyExists(this,key)
  do while (associated(item%next) .and. .not. keyExists)
    keyExists = trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)
    item => item%next
- end do
+ enddo
 
 end function keyExists
 
@@ -417,7 +417,7 @@ integer(pInt) function countKeys(this,key)
    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) &
      countKeys = countKeys + 1_pInt
    item => item%next
- end do
+ enddo
 
 end function countKeys
 
@@ -451,7 +451,7 @@ real(pReal) function getFloat(this,key,defaultVal)
      getFloat = IO_FloatValue(item%string%val,item%string%pos,2)
    endif
    item => item%next
- end do
+ enddo
 
  if (.not. found) call IO_error(140_pInt,ext_msg=key)
 
@@ -487,7 +487,7 @@ integer(pInt) function getInt(this,key,defaultVal)
      getInt = IO_IntValue(item%string%val,item%string%pos,2)
    endif
    item => item%next
- end do
+ enddo
 
  if (.not. found) call IO_error(140_pInt,ext_msg=key)
 
@@ -538,7 +538,7 @@ character(len=65536) function getString(this,key,defaultVal,raw)
      endif
    endif
    item => item%next
- end do
+ enddo
 
  if (.not. found) call IO_error(140_pInt,ext_msg=key)
 
@@ -550,7 +550,7 @@ end function getString
 !> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
 !! values from the last occurrence. If key is not found exits with error unless default is given.
 !--------------------------------------------------------------------------------------------------
-function getFloats(this,key,defaultVal,requiredShape)
+function getFloats(this,key,defaultVal,requiredShape,requiredSize)
  use IO, only: &
    IO_error, &
    IO_stringValue, &
@@ -561,7 +561,8 @@ function getFloats(this,key,defaultVal,requiredShape)
  class(tPartitionedStringList), target, intent(in)   :: this
  character(len=*),              intent(in)           :: key
  real(pReal),   dimension(:),   intent(in), optional :: defaultVal
- integer(pInt), dimension(:),   intent(in), optional :: requiredShape
+ integer(pInt), dimension(:),   intent(in), optional :: requiredShape ! not useful (is always 1D array)
+ integer(pInt),                 intent(in), optional :: requiredSize
  type(tPartitionedStringList),  pointer              :: item
  integer(pInt)                                       :: i
  logical                                             :: found, &
@@ -583,11 +584,14 @@ function getFloats(this,key,defaultVal,requiredShape)
      enddo
    endif
    item => item%next
- end do
+ enddo
 
  if (.not. found) then
    if (present(defaultVal)) then; getFloats = defaultVal; else; call IO_error(140_pInt,ext_msg=key); endif
  endif
+ if (present(requiredSize)) then
+   if(requiredSize /= size(getFloats)) call IO_error(146,ext_msg=key)
+ endif
 
 end function getFloats
 
@@ -597,7 +601,7 @@ end function getFloats
 !> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
 !! values from the last occurrence. If key is not found exits with error unless default is given.
 !--------------------------------------------------------------------------------------------------
-function getInts(this,key,defaultVal,requiredShape)
+function getInts(this,key,defaultVal,requiredShape,requiredSize)
  use IO, only: &
    IO_error, &
    IO_stringValue, &
@@ -608,7 +612,8 @@ function getInts(this,key,defaultVal,requiredShape)
  class(tPartitionedStringList), target, intent(in)   :: this
  character(len=*),              intent(in)           :: key
  integer(pInt), dimension(:),   intent(in), optional :: defaultVal, &
-                                                        requiredShape
+                                                        requiredShape ! not useful (is always 1D array)
+ integer(pInt),                 intent(in), optional :: requiredSize
  type(tPartitionedStringList),  pointer              :: item
  integer(pInt)                                       :: i
  logical                                             :: found, &
@@ -630,11 +635,14 @@ function getInts(this,key,defaultVal,requiredShape)
      enddo
    endif
    item => item%next
- end do
+ enddo
 
  if (.not. found) then
    if (present(defaultVal)) then; getInts = defaultVal; else; call IO_error(140_pInt,ext_msg=key); endif
  endif
+ if (present(requiredSize)) then
+   if(requiredSize /= size(getInts)) call IO_error(146,ext_msg=key)
+ endif
 
 end function getInts
 
@@ -704,7 +712,7 @@ function getStrings(this,key,defaultVal,requiredShape,raw)
      endif notAllocated
    endif
    item => item%next
- end do
+ enddo
 
  if (.not. found) then
    if (present(defaultVal)) then; getStrings = defaultVal; else; call IO_error(140_pInt,ext_msg=key); endif

src/constitutive.f90

@@ -89,14 +89,9 @@ subroutine constitutive_init()
    SOURCE_damage_isoDuctile_ID, &
    SOURCE_damage_anisoBrittle_ID, &
    SOURCE_damage_anisoDuctile_ID, &
-   SOURCE_vacancy_phenoplasticity_ID, &
-   SOURCE_vacancy_irradiation_ID, &
-   SOURCE_vacancy_thermalfluc_ID, &
    KINEMATICS_cleavage_opening_ID, &
    KINEMATICS_slipplane_opening_ID, &
    KINEMATICS_thermal_expansion_ID, &
-   KINEMATICS_vacancy_strain_ID, &
-   KINEMATICS_hydrogen_strain_ID, &
    ELASTICITY_HOOKE_label, &
    PLASTICITY_NONE_label, &
    PLASTICITY_ISOTROPIC_label, &
@@ -111,9 +106,6 @@ subroutine constitutive_init()
    SOURCE_damage_isoDuctile_label, &
    SOURCE_damage_anisoBrittle_label, &
    SOURCE_damage_anisoDuctile_label, &
-   SOURCE_vacancy_phenoplasticity_label, &
-   SOURCE_vacancy_irradiation_label, &
-   SOURCE_vacancy_thermalfluc_label, &
    plasticState, &
    sourceState
 
@@ -130,14 +122,9 @@ subroutine constitutive_init()
  use source_damage_isoDuctile
  use source_damage_anisoBrittle
  use source_damage_anisoDuctile
- use source_vacancy_phenoplasticity
- use source_vacancy_irradiation
- use source_vacancy_thermalfluc
  use kinematics_cleavage_opening
  use kinematics_slipplane_opening
  use kinematics_thermal_expansion
- use kinematics_vacancy_strain
- use kinematics_hydrogen_strain
 
  implicit none
  integer(pInt), parameter :: FILEUNIT = 204_pInt
@@ -165,7 +152,7 @@ subroutine constitutive_init()
  if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init
  if (any(phase_plasticity == PLASTICITY_KINEHARDENING_ID)) call plastic_kinehardening_init(FILEUNIT)
  if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID))     call plastic_dislotwin_init(FILEUNIT)
- if (any(phase_plasticity == PLASTICITY_DISLOUCLA_ID))     call plastic_disloucla_init(FILEUNIT)
+ if (any(phase_plasticity == PLASTICITY_DISLOUCLA_ID))     call plastic_disloucla_init
  if (any(phase_plasticity == PLASTICITY_NONLOCAL_ID)) then
   call plastic_nonlocal_init(FILEUNIT)
   call plastic_nonlocal_stateInit()
@@ -180,9 +167,6 @@ subroutine constitutive_init()
  if (any(phase_source == SOURCE_damage_isoDuctile_ID))       call source_damage_isoDuctile_init(FILEUNIT)
  if (any(phase_source == SOURCE_damage_anisoBrittle_ID))     call source_damage_anisoBrittle_init(FILEUNIT)
  if (any(phase_source == SOURCE_damage_anisoDuctile_ID))     call source_damage_anisoDuctile_init(FILEUNIT)
- if (any(phase_source == SOURCE_vacancy_phenoplasticity_ID)) call source_vacancy_phenoplasticity_init(FILEUNIT)
- if (any(phase_source == SOURCE_vacancy_irradiation_ID))     call source_vacancy_irradiation_init(FILEUNIT)
- if (any(phase_source == SOURCE_vacancy_thermalfluc_ID))     call source_vacancy_thermalfluc_init(FILEUNIT)
 
 !--------------------------------------------------------------------------------------------------
 ! parse kinematic mechanisms from config file
@@ -190,8 +174,6 @@ subroutine constitutive_init()
  if (any(phase_kinematics == KINEMATICS_cleavage_opening_ID))  call kinematics_cleavage_opening_init(FILEUNIT)
  if (any(phase_kinematics == KINEMATICS_slipplane_opening_ID)) call kinematics_slipplane_opening_init(FILEUNIT)
  if (any(phase_kinematics == KINEMATICS_thermal_expansion_ID)) call kinematics_thermal_expansion_init(FILEUNIT)
- if (any(phase_kinematics == KINEMATICS_vacancy_strain_ID))    call kinematics_vacancy_strain_init(FILEUNIT)
- if (any(phase_kinematics == KINEMATICS_hydrogen_strain_ID))   call kinematics_hydrogen_strain_init(FILEUNIT)
  close(FILEUNIT)
 
  call config_deallocate('material.config/phase')
@@ -284,21 +266,6 @@ subroutine constitutive_init()
              outputName = SOURCE_damage_anisoDuctile_label
              thisOutput => source_damage_anisoDuctile_output
              thisSize   => source_damage_anisoDuctile_sizePostResult
-           case (SOURCE_vacancy_phenoplasticity_ID) sourceType
-             ins = source_vacancy_phenoplasticity_instance(ph)
-             outputName = SOURCE_vacancy_phenoplasticity_label
-             thisOutput => source_vacancy_phenoplasticity_output
-             thisSize   => source_vacancy_phenoplasticity_sizePostResult
-           case (SOURCE_vacancy_irradiation_ID) sourceType
-             ins = source_vacancy_irradiation_instance(ph)
-             outputName = SOURCE_vacancy_irradiation_label
-             thisOutput => source_vacancy_irradiation_output
-             thisSize   => source_vacancy_irradiation_sizePostResult
-           case (SOURCE_vacancy_thermalfluc_ID) sourceType
-             ins = source_vacancy_thermalfluc_instance(ph)
-             outputName = SOURCE_vacancy_thermalfluc_label
-             thisOutput => source_vacancy_thermalfluc_output
-             thisSize   => source_vacancy_thermalfluc_sizePostResult
            case default sourceType
              knownSource = .false.
          end select sourceType
@@ -385,7 +352,9 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
  use prec, only: &
    pReal
  use material, only: &
+   phasememberAt, &
    phase_plasticity, &
+   phase_plasticityInstance, &
    material_phase, &
    material_homogenizationAt, &
    temperature, &
@@ -397,8 +366,8 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
    plastic_nonlocal_microstructure
  use plastic_dislotwin, only: &
    plastic_dislotwin_microstructure
- use plastic_disloucla, only: &
-   plastic_disloucla_microstructure
+ use plastic_disloUCLA, only: &
+   plastic_disloUCLA_dependentState
 
  implicit none
  integer(pInt), intent(in) :: &
@@ -410,7 +379,8 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
    Fp                                                                                               !< plastic deformation gradient
  integer(pInt) :: &
    ho, &                                                                                            !< homogenization
-   tme                                                                                              !< thermal member position
+   tme, &                                                                                           !< thermal member position
+   instance, of
  real(pReal),   intent(in), dimension(:,:,:,:) :: &
    orientations                                                                                     !< crystal orientations as quaternions
 
@@ -421,7 +391,9 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
    case (PLASTICITY_DISLOTWIN_ID) plasticityType
      call plastic_dislotwin_microstructure(temperature(ho)%p(tme),ipc,ip,el)
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
-     call plastic_disloucla_microstructure(temperature(ho)%p(tme),ipc,ip,el)
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     call plastic_disloUCLA_dependentState(instance,of)
    case (PLASTICITY_NONLOCAL_ID) plasticityType
      call plastic_nonlocal_microstructure (Fe,Fp,ip,el)
  end select plasticityType
@@ -508,8 +480,9 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, e
      dLp_dMp = 0.0_pReal
 
    case (PLASTICITY_ISOTROPIC_ID) plasticityType
-     call plastic_isotropic_LpAndItsTangent       (Lp,dLp_dMp99, math_Mandel33to6(Mp),ipc,ip,el)
-     dLp_dMp = math_Plain99to3333(dLp_dMp99)                                                        ! ToDo: We revert here the last statement in plastic_xx_LpAndItsTanget
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     call plastic_isotropic_LpAndItsTangent       (Lp,dLp_dMp,Mp,instance,of)
 
    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
      of = phasememberAt(ipc,ip,el)
@@ -531,9 +504,9 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, e
      call plastic_dislotwin_LpAndItsTangent       (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
 
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
-     call plastic_disloucla_LpAndItsTangent       (Lp,dLp_dMp99, math_Mandel33to6(Mp), &
-                                                   temperature(ho)%p(tme), ipc,ip,el)
-     dLp_dMp = math_Plain99to3333(dLp_dMp99)                                                        ! ToDo: We revert here the last statement in plastic_xx_LpAndItsTanget
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     call plastic_disloucla_LpAndItsTangent       (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
 
  end select plasticityType
 
@@ -556,6 +529,7 @@ end subroutine constitutive_LpAndItsTangents
 
 !--------------------------------------------------------------------------------------------------
 !> @brief  contains the constitutive equation for calculating the velocity gradient
+! ToDo: MD: S is Mi?
 !--------------------------------------------------------------------------------------------------
 subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, el)
  use prec, only: &
@@ -564,8 +538,12 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
    math_I3, &
    math_inv33, &
    math_det33, &
-   math_mul33x33
+   math_mul33x33, &
+   math_Mandel6to33
  use material, only: &
+   phasememberAt, &
+   phase_plasticity, &
+   phase_plasticityInstance, &
    phase_plasticity, &
    material_phase, &
    phase_kinematics, &
@@ -573,9 +551,7 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
    PLASTICITY_isotropic_ID, &
    KINEMATICS_cleavage_opening_ID, &
    KINEMATICS_slipplane_opening_ID, &
-   KINEMATICS_thermal_expansion_ID, &
-   KINEMATICS_vacancy_strain_ID, &
-   KINEMATICS_hydrogen_strain_ID
+   KINEMATICS_thermal_expansion_ID
  use plastic_isotropic, only: &
    plastic_isotropic_LiAndItsTangent
  use kinematics_cleavage_opening, only: &
@@ -584,10 +560,6 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
    kinematics_slipplane_opening_LiAndItsTangent
  use kinematics_thermal_expansion, only: &
    kinematics_thermal_expansion_LiAndItsTangent
- use kinematics_vacancy_strain, only: &
-   kinematics_vacancy_strain_LiAndItsTangent
- use kinematics_hydrogen_strain, only: &
-   kinematics_hydrogen_strain_LiAndItsTangent
 
  implicit none
  integer(pInt), intent(in) :: &
@@ -603,19 +575,18 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
  real(pReal),   intent(out), dimension(3,3,3,3) :: &
    dLi_dS, &                                                                                        !< derivative of Li with respect to S
    dLi_dFi
+ 
  real(pReal), dimension(3,3) :: &
-   my_Li                                                                                            !< intermediate velocity gradient
- real(pReal), dimension(3,3,3,3) :: &
-   my_dLi_dS
- real(pReal), dimension(3,3) :: &
+   my_Li, &                                                                                            !< intermediate velocity gradient
    FiInv, &
    temp_33
+ real(pReal), dimension(3,3,3,3) :: &
+   my_dLi_dS
  real(pReal) :: &
    detFi
  integer(pInt) :: &
-   k                                                                                                !< counter in kinematics loop
- integer(pInt) :: &
-   i, j
+   k, i, j, &
+   instance, of
 
  Li = 0.0_pReal
  dLi_dS  = 0.0_pReal
@@ -623,7 +594,9 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
 
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
    case (PLASTICITY_isotropic_ID) plasticityType
-     call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, S6, ipc, ip, el)
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, math_Mandel6to33(S6),instance,of)
    case default plasticityType
      my_Li = 0.0_pReal
      my_dLi_dS = 0.0_pReal
@@ -640,10 +613,6 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, e
        call kinematics_slipplane_opening_LiAndItsTangent(my_Li, my_dLi_dS, S6, ipc, ip, el)
      case (KINEMATICS_thermal_expansion_ID) kinematicsType
        call kinematics_thermal_expansion_LiAndItsTangent(my_Li, my_dLi_dS, ipc, ip, el)
-     case (KINEMATICS_vacancy_strain_ID) kinematicsType
-       call kinematics_vacancy_strain_LiAndItsTangent(my_Li, my_dLi_dS, ipc, ip, el)
-     case (KINEMATICS_hydrogen_strain_ID) kinematicsType
-       call kinematics_hydrogen_strain_LiAndItsTangent(my_Li, my_dLi_dS, ipc, ip, el)
      case default kinematicsType
        my_Li = 0.0_pReal
        my_dLi_dS = 0.0_pReal
@@ -680,15 +649,9 @@ pure function constitutive_initialFi(ipc, ip, el)
    phase_kinematics, &
    phase_Nkinematics, &
    material_phase, &
-   KINEMATICS_thermal_expansion_ID, &
-   KINEMATICS_vacancy_strain_ID, &
-   KINEMATICS_hydrogen_strain_ID
+   KINEMATICS_thermal_expansion_ID
  use kinematics_thermal_expansion, only: &
    kinematics_thermal_expansion_initialStrain
- use kinematics_vacancy_strain, only: &
-   kinematics_vacancy_strain_initialStrain
- use kinematics_hydrogen_strain, only: &
-   kinematics_hydrogen_strain_initialStrain
 
  implicit none
  integer(pInt), intent(in) :: &
@@ -707,12 +670,6 @@ pure function constitutive_initialFi(ipc, ip, el)
      case (KINEMATICS_thermal_expansion_ID) kinematicsType
        constitutive_initialFi = &
          constitutive_initialFi + kinematics_thermal_expansion_initialStrain(ipc, ip, el)
-     case (KINEMATICS_vacancy_strain_ID) kinematicsType
-       constitutive_initialFi = &
-         constitutive_initialFi + kinematics_vacancy_strain_initialStrain(ipc, ip, el)
-     case (KINEMATICS_hydrogen_strain_ID) kinematicsType
-       constitutive_initialFi = &
-         constitutive_initialFi + kinematics_hydrogen_strain_initialStrain(ipc, ip, el)
    end select kinematicsType
  enddo KinematicsLoop
 
@@ -767,10 +724,7 @@ subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip
    phase_stiffnessDegradation, &
    damage, &
    damageMapping, &
-   porosity, &
-   porosityMapping, &
-   STIFFNESS_DEGRADATION_damage_ID, &
-   STIFFNESS_DEGRADATION_porosity_ID
+   STIFFNESS_DEGRADATION_damage_ID
 
  implicit none
  integer(pInt), intent(in) :: &
@@ -800,8 +754,6 @@ subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip
    degradationType: select case(phase_stiffnessDegradation(d,material_phase(ipc,ip,el)))
      case (STIFFNESS_DEGRADATION_damage_ID) degradationType
        C = C * damage(ho)%p(damageMapping(ho)%p(ip,el))**2_pInt
-     case (STIFFNESS_DEGRADATION_porosity_ID) degradationType
-       C = C * porosity(ho)%p(porosityMapping(ho)%p(ip,el))**2_pInt
    end select degradationType
  enddo DegradationLoop
 
@@ -912,7 +864,9 @@ subroutine constitutive_collectDotState(S6, FeArray, Fi, FpArray, subdt, subfrac
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
 
    case (PLASTICITY_ISOTROPIC_ID) plasticityType
-     call plastic_isotropic_dotState    (math_Mandel33to6(Mp),ipc,ip,el)
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     call plastic_isotropic_dotState    (Mp,instance,of)
 
    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
      of = phasememberAt(ipc,ip,el)
@@ -928,8 +882,9 @@ subroutine constitutive_collectDotState(S6, FeArray, Fi, FpArray, subdt, subfrac
      call plastic_dislotwin_dotState    (Mp,temperature(ho)%p(tme),instance,of)
 
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
-     call plastic_disloucla_dotState    (math_Mandel33to6(Mp),temperature(ho)%p(tme), &
-                                         ipc,ip,el)
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     call plastic_disloucla_dotState    (Mp,temperature(ho)%p(tme),instance,of)
 
    case (PLASTICITY_NONLOCAL_ID) plasticityType
      call plastic_nonlocal_dotState     (math_Mandel33to6(Mp),FeArray,FpArray,temperature(ho)%p(tme), &
@@ -981,19 +936,13 @@ subroutine constitutive_collectDeltaState(S6, Fe, Fi, ipc, ip, el)
    material_phase, &
    PLASTICITY_KINEHARDENING_ID, &
    PLASTICITY_NONLOCAL_ID, &
-   SOURCE_damage_isoBrittle_ID, &
-   SOURCE_vacancy_irradiation_ID, &
-   SOURCE_vacancy_thermalfluc_ID
+   SOURCE_damage_isoBrittle_ID
  use plastic_kinehardening, only: &
    plastic_kinehardening_deltaState   
  use plastic_nonlocal, only: &
    plastic_nonlocal_deltaState
  use source_damage_isoBrittle, only: &
    source_damage_isoBrittle_deltaState
- use source_vacancy_irradiation, only: &
-   source_vacancy_irradiation_deltaState
- use source_vacancy_thermalfluc, only: &
-   source_vacancy_thermalfluc_deltaState
 
  implicit none
  integer(pInt), intent(in) :: &
@@ -1030,12 +979,6 @@ subroutine constitutive_collectDeltaState(S6, Fe, Fi, ipc, ip, el)
        call source_damage_isoBrittle_deltaState  (constitutive_homogenizedC(ipc,ip,el), Fe, &
                                                   ipc, ip, el)
 
-     case (SOURCE_vacancy_irradiation_ID) sourceType
-       call source_vacancy_irradiation_deltaState(ipc, ip, el)
-
-     case (SOURCE_vacancy_thermalfluc_ID) sourceType
-       call source_vacancy_thermalfluc_deltaState(ipc, ip, el)
-
    end select sourceType
 
  enddo SourceLoop
@@ -1135,8 +1078,10 @@ function constitutive_postResults(S6, Fi, FeArray, ipc, ip, el)
 
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
    case (PLASTICITY_ISOTROPIC_ID) plasticityType
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
      constitutive_postResults(startPos:endPos) = &
-       plastic_isotropic_postResults(S6,ipc,ip,el)
+       plastic_isotropic_postResults(Mp,instance,of)
 
    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
      of = phasememberAt(ipc,ip,el)
@@ -1155,8 +1100,10 @@ function constitutive_postResults(S6, Fi, FeArray, ipc, ip, el)
        plastic_dislotwin_postResults(Mp,temperature(ho)%p(tme),instance,of)
 
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
      constitutive_postResults(startPos:endPos) = &
-       plastic_disloucla_postResults(S6,temperature(ho)%p(tme),ipc,ip,el)
+       plastic_disloucla_postResults(Mp,temperature(ho)%p(tme),instance,of)
 
    case (PLASTICITY_NONLOCAL_ID) plasticityType
      constitutive_postResults(startPos:endPos) = &

src/homogenization.f90

@@ -25,10 +25,7 @@ module homogenization
    materialpoint_sizeResults, &
    homogenization_maxSizePostResults, &
    thermal_maxSizePostResults, &
-   damage_maxSizePostResults, &
-   vacancyflux_maxSizePostResults, &
-   porosity_maxSizePostResults, &
-   hydrogenflux_maxSizePostResults
+   damage_maxSizePostResults
 
  real(pReal),   dimension(:,:,:,:),     allocatable, private :: &
    materialpoint_subF0, &                                                                           !< def grad of IP at beginning of homogenization increment
@@ -100,13 +97,6 @@ subroutine homogenization_init
  use damage_none
  use damage_local
  use damage_nonlocal
- use vacancyflux_isoconc
- use vacancyflux_isochempot
- use vacancyflux_cahnhilliard
- use porosity_none
- use porosity_phasefield
- use hydrogenflux_isoconc
- use hydrogenflux_cahnhilliard
  use IO
  use numerics, only: &
    worldrank
@@ -155,33 +145,6 @@ subroutine homogenization_init
  if (any(damage_type == DAMAGE_nonlocal_ID)) &
    call damage_nonlocal_init(FILEUNIT)
 
-!--------------------------------------------------------------------------------------------------
-! parse vacancy transport from config file
- call IO_checkAndRewind(FILEUNIT)
- if (any(vacancyflux_type == VACANCYFLUX_isoconc_ID)) &
-   call vacancyflux_isoconc_init()
- if (any(vacancyflux_type == VACANCYFLUX_isochempot_ID)) &
-   call vacancyflux_isochempot_init(FILEUNIT)
- if (any(vacancyflux_type == VACANCYFLUX_cahnhilliard_ID)) &
-   call vacancyflux_cahnhilliard_init(FILEUNIT)
-
-!--------------------------------------------------------------------------------------------------
-! parse porosity from config file
- call IO_checkAndRewind(FILEUNIT)
- if (any(porosity_type == POROSITY_none_ID)) &
-   call porosity_none_init()
- if (any(porosity_type == POROSITY_phasefield_ID)) &
-   call porosity_phasefield_init(FILEUNIT)
-
-!--------------------------------------------------------------------------------------------------
-! parse hydrogen transport from config file
- call IO_checkAndRewind(FILEUNIT)
- if (any(hydrogenflux_type == HYDROGENFLUX_isoconc_ID)) &
-   call hydrogenflux_isoconc_init()
- if (any(hydrogenflux_type == HYDROGENFLUX_cahnhilliard_ID)) &
-   call hydrogenflux_cahnhilliard_init(FILEUNIT)
- close(FILEUNIT)
-
 !--------------------------------------------------------------------------------------------------
 ! write description file for homogenization output
  mainProcess2: if (worldrank == 0) then
@@ -277,83 +240,6 @@ subroutine homogenization_init
            enddo
          endif
        endif
-       i = vacancyflux_typeInstance(p)                                                                  ! which instance of this vacancy flux type
-       valid = .true.                                                                                   ! assume valid
-       select case(vacancyflux_type(p))                                                                 ! split per vacancy flux type
-         case (VACANCYFLUX_isoconc_ID)
-           outputName = VACANCYFLUX_isoconc_label
-           thisNoutput => null()
-           thisOutput => null()
-           thisSize   => null()
-         case (VACANCYFLUX_isochempot_ID)
-           outputName = VACANCYFLUX_isochempot_label
-           thisNoutput => vacancyflux_isochempot_Noutput
-           thisOutput => vacancyflux_isochempot_output
-           thisSize   => vacancyflux_isochempot_sizePostResult
-         case (VACANCYFLUX_cahnhilliard_ID)
-           outputName = VACANCYFLUX_cahnhilliard_label
-           thisNoutput => vacancyflux_cahnhilliard_Noutput
-           thisOutput => vacancyflux_cahnhilliard_output
-           thisSize   => vacancyflux_cahnhilliard_sizePostResult
-         case default
-           valid = .false.
-       end select
-       if (valid) then
-         write(FILEUNIT,'(a)') '(vacancyflux)'//char(9)//trim(outputName)
-         if (vacancyflux_type(p) /= VACANCYFLUX_isoconc_ID) then
-           do e = 1,thisNoutput(i)
-             write(FILEUNIT,'(a,i4)') trim(thisOutput(e,i))//char(9),thisSize(e,i)
-           enddo
-         endif
-       endif
-       i = porosity_typeInstance(p)                                                                     ! which instance of this porosity type
-       valid = .true.                                                                                   ! assume valid
-       select case(porosity_type(p))                                                                    ! split per porosity type
-         case (POROSITY_none_ID)
-           outputName = POROSITY_none_label
-           thisNoutput => null()
-           thisOutput => null()
-           thisSize   => null()
-         case (POROSITY_phasefield_ID)
-           outputName = POROSITY_phasefield_label
-           thisNoutput => porosity_phasefield_Noutput
-           thisOutput => porosity_phasefield_output
-           thisSize   => porosity_phasefield_sizePostResult
-         case default
-           valid = .false.
-       end select
-       if (valid) then
-         write(FILEUNIT,'(a)') '(porosity)'//char(9)//trim(outputName)
-         if (porosity_type(p) /= POROSITY_none_ID) then
-           do e = 1,thisNoutput(i)
-             write(FILEUNIT,'(a,i4)') trim(thisOutput(e,i))//char(9),thisSize(e,i)
-           enddo
-         endif
-       endif
-       i = hydrogenflux_typeInstance(p)                                                                 ! which instance of this hydrogen flux type
-       valid = .true.                                                                                   ! assume valid
-       select case(hydrogenflux_type(p))                                                                ! split per hydrogen flux type
-         case (HYDROGENFLUX_isoconc_ID)
-           outputName = HYDROGENFLUX_isoconc_label
-           thisNoutput => null()
-           thisOutput => null()
-           thisSize   => null()
-         case (HYDROGENFLUX_cahnhilliard_ID)
-           outputName = HYDROGENFLUX_cahnhilliard_label
-           thisNoutput => hydrogenflux_cahnhilliard_Noutput
-           thisOutput => hydrogenflux_cahnhilliard_output
-           thisSize   => hydrogenflux_cahnhilliard_sizePostResult
-         case default
-           valid = .false.
-       end select
-       if (valid) then
-         write(FILEUNIT,'(a)') '(hydrogenflux)'//char(9)//trim(outputName)
-         if (hydrogenflux_type(p) /= HYDROGENFLUX_isoconc_ID) then
-           do e = 1,thisNoutput(i)
-             write(FILEUNIT,'(a,i4)') trim(thisOutput(e,i))//char(9),thisSize(e,i)
-           enddo
-         endif
-       endif
      endif
    enddo
    close(FILEUNIT)
@@ -383,25 +269,16 @@ subroutine homogenization_init
  homogenization_maxSizePostResults = 0_pInt
  thermal_maxSizePostResults        = 0_pInt
  damage_maxSizePostResults         = 0_pInt
- vacancyflux_maxSizePostResults    = 0_pInt
- porosity_maxSizePostResults       = 0_pInt
- hydrogenflux_maxSizePostResults   = 0_pInt
  do p = 1,size(config_homogenization)
    homogenization_maxSizePostResults = max(homogenization_maxSizePostResults,homogState       (p)%sizePostResults)
    thermal_maxSizePostResults        = max(thermal_maxSizePostResults,       thermalState     (p)%sizePostResults)
    damage_maxSizePostResults         = max(damage_maxSizePostResults        ,damageState      (p)%sizePostResults)
-   vacancyflux_maxSizePostResults    = max(vacancyflux_maxSizePostResults   ,vacancyfluxState (p)%sizePostResults)
-   porosity_maxSizePostResults       = max(porosity_maxSizePostResults      ,porosityState    (p)%sizePostResults)
-   hydrogenflux_maxSizePostResults   = max(hydrogenflux_maxSizePostResults  ,hydrogenfluxState(p)%sizePostResults)
  enddo
 
  materialpoint_sizeResults = 1 &                                                                    ! grain count
                            + 1 + homogenization_maxSizePostResults &                                ! homogSize & homogResult
                                + thermal_maxSizePostResults        &
                                + damage_maxSizePostResults         &
-                               + vacancyflux_maxSizePostResults    &
-                               + porosity_maxSizePostResults       &
-                               + hydrogenflux_maxSizePostResults   &
                            + homogenization_maxNgrains * (1 + crystallite_maxSizePostResults &      ! crystallite size & crystallite results
                                                         + 1 + constitutive_plasticity_maxSizePostResults &     ! constitutive size & constitutive results
                                                             + constitutive_source_maxSizePostResults)
@@ -460,9 +337,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
    homogState, &
    thermalState, &
    damageState, &
-   vacancyfluxState, &
-   porosityState, &
-   hydrogenfluxState, &
    phase_Nsources, &
    mappingHomogenization, &
    phaseAt, phasememberAt, &
@@ -569,18 +443,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
      damageState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
        damageState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
        damageState(mappingHomogenization(2,i,e))%State0(   :,mappingHomogenization(1,i,e))          ! ...internal damage state
-   forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-     vacancyfluxState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-       vacancyfluxState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
-       vacancyfluxState(mappingHomogenization(2,i,e))%State0(   :,mappingHomogenization(1,i,e))     ! ...internal vacancy transport state
-   forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-     porosityState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-       porosityState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
-       porosityState(mappingHomogenization(2,i,e))%State0(   :,mappingHomogenization(1,i,e))        ! ...internal porosity state
-   forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-     hydrogenfluxState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-       hydrogenfluxState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
-       hydrogenfluxState(mappingHomogenization(2,i,e))%State0(   :,mappingHomogenization(1,i,e))    ! ...internal hydrogen transport state
  enddo
  NiterationHomog = 0_pInt
 
@@ -654,18 +516,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
              damageState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
                damageState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
                damageState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e))  ! ...internal damage state
-           forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-             vacancyfluxState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-               vacancyfluxState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
-               vacancyfluxState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e))! ...internal vacancy transport state
-           forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-             porosityState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-               porosityState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
-               porosityState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e))! ...internal porosity state
-           forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-             hydrogenfluxState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-               hydrogenfluxState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
-               hydrogenfluxState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e))! ...internal hydrogen transport state
            materialpoint_subF0(1:3,1:3,i,e) = materialpoint_subF(1:3,1:3,i,e)                       ! ...def grad
          endif steppingNeeded
 
@@ -729,18 +579,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
              damageState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
                damageState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e)) = &
                damageState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e))  ! ...internal damage state
-           forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-             vacancyfluxState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-               vacancyfluxState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e)) = &
-               vacancyfluxState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e))! ...internal vacancy transport state
-           forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-             porosityState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-               porosityState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e)) = &
-               porosityState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e))! ...internal porosity state
-           forall(i = FEsolving_execIP(1,e):FEsolving_execIP(2,e), &
-             hydrogenfluxState(mappingHomogenization(2,i,e))%sizeState > 0_pInt) &
-               hydrogenfluxState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e)) = &
-               hydrogenfluxState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e))! ...internal hydrogen transport state
          endif
        endif converged
 
@@ -846,9 +684,6 @@ subroutine materialpoint_postResults
    homogState, &
    thermalState, &
    damageState, &
-   vacancyfluxState, &
-   porosityState, &
-   hydrogenfluxState, &
    plasticState, &
    sourceState, &
    material_phase, &
@@ -877,10 +712,7 @@ subroutine materialpoint_postResults
 
        theSize = homogState       (mappingHomogenization(2,i,e))%sizePostResults &
                + thermalState     (mappingHomogenization(2,i,e))%sizePostResults &
-               + damageState      (mappingHomogenization(2,i,e))%sizePostResults &
-               + vacancyfluxState (mappingHomogenization(2,i,e))%sizePostResults &
-               + porosityState    (mappingHomogenization(2,i,e))%sizePostResults &
-               + hydrogenfluxState(mappingHomogenization(2,i,e))%sizePostResults
+               + damageState      (mappingHomogenization(2,i,e))%sizePostResults
        materialpoint_results(thePos+1,i,e) = real(theSize,pReal)                                    ! tell size of homogenization results
        thePos = thePos + 1_pInt
 
@@ -964,12 +796,10 @@ function homogenization_updateState(ip,el)
    homogenization_type, &
    thermal_type, &
    damage_type, &
-   vacancyflux_type, &
    homogenization_maxNgrains, &
    HOMOGENIZATION_RGC_ID, &
    THERMAL_adiabatic_ID, &
-   DAMAGE_local_ID, &
-   VACANCYFLUX_isochempot_ID
+   DAMAGE_local_ID
  use crystallite, only: &
    crystallite_P, &
    crystallite_dPdF, &
@@ -981,8 +811,6 @@ function homogenization_updateState(ip,el)
    thermal_adiabatic_updateState
  use damage_local, only: &
    damage_local_updateState
- use vacancyflux_isochempot, only: &
-   vacancyflux_isochempot_updateState
 
  implicit none
  integer(pInt), intent(in) :: &
@@ -1023,15 +851,6 @@ function homogenization_updateState(ip,el)
                                 el)
  end select chosenDamage
 
- chosenVacancyflux: select case (vacancyflux_type(mesh_element(3,el)))
-   case (VACANCYFLUX_isochempot_ID) chosenVacancyflux
-     homogenization_updateState = &
-       homogenization_updateState .and. &
-       vacancyflux_isochempot_updateState(materialpoint_subdt(ip,el), &
-                                          ip, &
-                                          el)
- end select chosenVacancyflux
-
 end function homogenization_updateState
 
 
@@ -1095,15 +914,9 @@ function homogenization_postResults(ip,el)
    homogState, &
    thermalState, &
    damageState, &
-   vacancyfluxState, &
-   porosityState, &
-   hydrogenfluxState, &
    homogenization_type, &
    thermal_type, &
    damage_type, &
-   vacancyflux_type, &
-   porosity_type, &
-   hydrogenflux_type, &
    HOMOGENIZATION_NONE_ID, &
    HOMOGENIZATION_ISOSTRAIN_ID, &
    HOMOGENIZATION_RGC_ID, &
@@ -1112,14 +925,7 @@ function homogenization_postResults(ip,el)
    THERMAL_conduction_ID, &
    DAMAGE_none_ID, &
    DAMAGE_local_ID, &
-   DAMAGE_nonlocal_ID, &
-   VACANCYFLUX_isoconc_ID, &
-   VACANCYFLUX_isochempot_ID, &
-   VACANCYFLUX_cahnhilliard_ID, &
-   POROSITY_none_ID, &
-   POROSITY_phasefield_ID, &
-   HYDROGENFLUX_isoconc_ID, &
-   HYDROGENFLUX_cahnhilliard_ID
+   DAMAGE_nonlocal_ID
  use homogenization_isostrain, only: &
    homogenization_isostrain_postResults
  use homogenization_RGC, only: &
@@ -1132,14 +938,6 @@ function homogenization_postResults(ip,el)
    damage_local_postResults
  use damage_nonlocal, only: &
    damage_nonlocal_postResults
- use vacancyflux_isochempot, only: &
-   vacancyflux_isochempot_postResults
- use vacancyflux_cahnhilliard, only: &
-   vacancyflux_cahnhilliard_postResults
- use porosity_phasefield, only: &
-   porosity_phasefield_postResults
- use hydrogenflux_cahnhilliard, only: &
-   hydrogenflux_cahnhilliard_postResults
 
  implicit none
  integer(pInt), intent(in) :: &
@@ -1147,10 +945,7 @@ function homogenization_postResults(ip,el)
    el                                                                                               !< element number
  real(pReal), dimension(  homogState       (mappingHomogenization(2,ip,el))%sizePostResults &
                         + thermalState     (mappingHomogenization(2,ip,el))%sizePostResults &
-                        + damageState      (mappingHomogenization(2,ip,el))%sizePostResults &
-                        + vacancyfluxState (mappingHomogenization(2,ip,el))%sizePostResults &
-                        + porosityState    (mappingHomogenization(2,ip,el))%sizePostResults &
-                        + hydrogenfluxState(mappingHomogenization(2,ip,el))%sizePostResults) :: &
+                        + damageState      (mappingHomogenization(2,ip,el))%sizePostResults) :: &
    homogenization_postResults
  integer(pInt) :: &
    startPos, endPos
@@ -1205,39 +1000,6 @@ function homogenization_postResults(ip,el)
        damage_nonlocal_postResults(ip, el)
  end select chosenDamage
 
- startPos = endPos + 1_pInt
- endPos   = endPos + vacancyfluxState(mappingHomogenization(2,ip,el))%sizePostResults
- chosenVacancyflux: select case (vacancyflux_type(mesh_element(3,el)))
-   case (VACANCYFLUX_isoconc_ID) chosenVacancyflux
-
-   case (VACANCYFLUX_isochempot_ID) chosenVacancyflux
-     homogenization_postResults(startPos:endPos) = &
-       vacancyflux_isochempot_postResults(ip, el)
-   case (VACANCYFLUX_cahnhilliard_ID) chosenVacancyflux
-     homogenization_postResults(startPos:endPos) = &
-       vacancyflux_cahnhilliard_postResults(ip, el)
- end select chosenVacancyflux
-
- startPos = endPos + 1_pInt
- endPos   = endPos + porosityState(mappingHomogenization(2,ip,el))%sizePostResults
- chosenPorosity: select case (porosity_type(mesh_element(3,el)))
-   case (POROSITY_none_ID) chosenPorosity
-
-   case (POROSITY_phasefield_ID) chosenPorosity
-     homogenization_postResults(startPos:endPos) = &
-       porosity_phasefield_postResults(ip, el)
- end select chosenPorosity
-
- startPos = endPos + 1_pInt
- endPos   = endPos + hydrogenfluxState(mappingHomogenization(2,ip,el))%sizePostResults
- chosenHydrogenflux: select case (hydrogenflux_type(mesh_element(3,el)))
-   case (HYDROGENFLUX_isoconc_ID) chosenHydrogenflux
-
-   case (HYDROGENFLUX_cahnhilliard_ID) chosenHydrogenflux
-     homogenization_postResults(startPos:endPos) = &
-       hydrogenflux_cahnhilliard_postResults(ip, el)
- end select chosenHydrogenflux
-
 end function homogenization_postResults
 
 end module homogenization

src/hydrogenflux_cahnhilliard.f90

@@ -1,508 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for conservative transport of solute hydrogen
-!> @details to be done
-!--------------------------------------------------------------------------------------------------
-module hydrogenflux_cahnhilliard
- use prec, only: &
-   pReal, &
-   pInt
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   hydrogenflux_cahnhilliard_sizePostResults                                                           !< cumulative size of post results
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public :: &
-   hydrogenflux_cahnhilliard_sizePostResult                                                            !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public :: &
-   hydrogenflux_cahnhilliard_output                                                                    !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public :: &
-   hydrogenflux_cahnhilliard_Noutput                                                                   !< number of outputs per instance of this damage 
-
- real(pReal),                                                 parameter,           private :: &
-   kB = 1.3806488e-23_pReal                                                                          !< Boltzmann constant in J/Kelvin
-
- enum, bind(c) 
-   enumerator :: undefined_ID, &
-                 hydrogenConc_ID
- end enum
- integer(kind(undefined_ID)),         dimension(:,:),         allocatable,          private :: & 
-   hydrogenflux_cahnhilliard_outputID                                                                  !< ID of each post result output
-
-
- public :: &
-   hydrogenflux_cahnhilliard_init, &
-   hydrogenflux_cahnhilliard_getMobility33, &
-   hydrogenflux_cahnhilliard_getDiffusion33, &
-   hydrogenflux_cahnhilliard_getFormationEnergy, &
-   hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent, &
-   hydrogenflux_cahnhilliard_getChemPotAndItsTangent, &
-   hydrogenflux_cahnhilliard_putHydrogenConcAndItsRate, &
-   hydrogenflux_cahnhilliard_postResults
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine hydrogenflux_cahnhilliard_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use material, only: &
-   hydrogenflux_type, &
-   hydrogenflux_typeInstance, &
-   homogenization_Noutput, &
-   HYDROGENFLUX_cahnhilliard_label, &
-   HYDROGENFLUX_cahnhilliard_ID, &
-   material_homog, &  
-   mappingHomogenization, &
-   hydrogenfluxState, &
-   hydrogenfluxMapping, &
-   hydrogenConc, &
-   hydrogenConcRate, &
-   hydrogenflux_initialCh
- use config, only: &
-   material_partHomogenization, &
-   material_partPhase
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o
- integer(pInt) :: sizeState
- integer(pInt) :: NofMyHomog   
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  hydrogenflux_'//HYDROGENFLUX_cahnhilliard_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
- 
- maxNinstance = int(count(hydrogenflux_type == HYDROGENFLUX_cahnhilliard_ID),pInt)
- if (maxNinstance == 0_pInt) return
- 
- allocate(hydrogenflux_cahnhilliard_sizePostResults(maxNinstance),                               source=0_pInt)
- allocate(hydrogenflux_cahnhilliard_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
- allocate(hydrogenflux_cahnhilliard_output         (maxval(homogenization_Noutput),maxNinstance))
-          hydrogenflux_cahnhilliard_output = ''
- allocate(hydrogenflux_cahnhilliard_outputID       (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
- allocate(hydrogenflux_cahnhilliard_Noutput        (maxNinstance),                               source=0_pInt) 
-
- rewind(fileUnit)
- section = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingHomog: do while (trim(line) /= IO_EOF)                                                      ! read through sections of homog part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next homog section
-     section = section + 1_pInt                                                                     ! advance homog section counter
-     cycle                                                                                          ! skip to next line
-   endif
-
-   if (section > 0_pInt ) then; if (hydrogenflux_type(section) == HYDROGENFLUX_cahnhilliard_ID) then  ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-
-     instance = hydrogenflux_typeInstance(section)                                                   ! which instance of my hydrogenflux is present homog
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('(output)')
-         select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
-           case ('hydrogenconc')
-             hydrogenflux_cahnhilliard_Noutput(instance) = hydrogenflux_cahnhilliard_Noutput(instance) + 1_pInt
-             hydrogenflux_cahnhilliard_outputID(hydrogenflux_cahnhilliard_Noutput(instance),instance) = hydrogenConc_ID
-             hydrogenflux_cahnhilliard_output(hydrogenflux_cahnhilliard_Noutput(instance),instance) = &
-                                                       IO_lc(IO_stringValue(line,chunkPos,2_pInt))
-          end select
-
-     end select
-   endif; endif
- enddo parsingHomog
- 
- rewind(fileUnit)
- section = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partPhase)         ! wind forward to <homogenization>
-   line = IO_read(fileUnit)
- enddo
- 
- initializeInstances: do section = 1_pInt, size(hydrogenflux_type)
-   if (hydrogenflux_type(section) == HYDROGENFLUX_cahnhilliard_ID) then
-     NofMyHomog=count(material_homog==section)
-     instance = hydrogenflux_typeInstance(section)
-
-!--------------------------------------------------------------------------------------------------
-!  Determine size of postResults array
-     outputsLoop: do o = 1_pInt,hydrogenflux_cahnhilliard_Noutput(instance)
-       select case(hydrogenflux_cahnhilliard_outputID(o,instance))
-         case(hydrogenConc_ID)
-           mySize = 1_pInt
-       end select
- 
-       if (mySize > 0_pInt) then  ! any meaningful output found
-          hydrogenflux_cahnhilliard_sizePostResult(o,instance) = mySize
-          hydrogenflux_cahnhilliard_sizePostResults(instance)  = hydrogenflux_cahnhilliard_sizePostResults(instance) + mySize
-       endif
-     enddo outputsLoop
-
-! allocate state arrays
-     sizeState = 0_pInt
-     hydrogenfluxState(section)%sizeState = sizeState
-     hydrogenfluxState(section)%sizePostResults = hydrogenflux_cahnhilliard_sizePostResults(instance)
-     allocate(hydrogenfluxState(section)%state0   (sizeState,NofMyHomog))
-     allocate(hydrogenfluxState(section)%subState0(sizeState,NofMyHomog))
-     allocate(hydrogenfluxState(section)%state    (sizeState,NofMyHomog))
-
-     nullify(hydrogenfluxMapping(section)%p)
-     hydrogenfluxMapping(section)%p => mappingHomogenization(1,:,:)
-     deallocate(hydrogenConc    (section)%p)
-     deallocate(hydrogenConcRate(section)%p)
-     allocate  (hydrogenConc    (section)%p(NofMyHomog), source=hydrogenflux_initialCh(section))
-     allocate  (hydrogenConcRate(section)%p(NofMyHomog), source=0.0_pReal)
-     
-   endif
- 
- enddo initializeInstances
- 
-end subroutine hydrogenflux_cahnhilliard_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized solute mobility tensor in reference configuration
-!--------------------------------------------------------------------------------------------------
-function hydrogenflux_cahnhilliard_getMobility33(ip,el)
- use lattice, only: &
-   lattice_hydrogenfluxMobility33
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase
- use mesh, only: &
-   mesh_element
- use crystallite, only: &
-   crystallite_push33ToRef
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), dimension(3,3) :: &
-   hydrogenflux_cahnhilliard_getMobility33
- integer(pInt) :: &
-   grain
-  
- hydrogenflux_cahnhilliard_getMobility33 = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mesh_element(3,el))
-   hydrogenflux_cahnhilliard_getMobility33 = hydrogenflux_cahnhilliard_getMobility33 + &
-    crystallite_push33ToRef(grain,ip,el,lattice_hydrogenfluxMobility33(:,:,material_phase(grain,ip,el)))
- enddo
-
- hydrogenflux_cahnhilliard_getMobility33 = &
-   hydrogenflux_cahnhilliard_getMobility33/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
- 
-end function hydrogenflux_cahnhilliard_getMobility33
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized solute nonlocal diffusion tensor in reference configuration
-!--------------------------------------------------------------------------------------------------
-function hydrogenflux_cahnhilliard_getDiffusion33(ip,el)
- use lattice, only: &
-   lattice_hydrogenfluxDiffusion33
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase
- use mesh, only: &
-   mesh_element
- use crystallite, only: &
-   crystallite_push33ToRef
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), dimension(3,3) :: &
-   hydrogenflux_cahnhilliard_getDiffusion33
- integer(pInt) :: &
-   grain
-  
- hydrogenflux_cahnhilliard_getDiffusion33 = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mesh_element(3,el))
-   hydrogenflux_cahnhilliard_getDiffusion33 = hydrogenflux_cahnhilliard_getDiffusion33 + &
-    crystallite_push33ToRef(grain,ip,el,lattice_hydrogenfluxDiffusion33(:,:,material_phase(grain,ip,el)))
- enddo
-
- hydrogenflux_cahnhilliard_getDiffusion33 = &
-   hydrogenflux_cahnhilliard_getDiffusion33/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
- 
-end function hydrogenflux_cahnhilliard_getDiffusion33
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized solution energy
-!--------------------------------------------------------------------------------------------------
-function hydrogenflux_cahnhilliard_getFormationEnergy(ip,el)
- use lattice, only: &
-   lattice_hydrogenFormationEnergy, &
-   lattice_hydrogenVol, &
-   lattice_hydrogenSurfaceEnergy
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase
- use mesh, only: &
-   mesh_element
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal) :: &
-   hydrogenflux_cahnhilliard_getFormationEnergy
- integer(pInt) :: &
-   grain
-  
- hydrogenflux_cahnhilliard_getFormationEnergy = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mesh_element(3,el))
-   hydrogenflux_cahnhilliard_getFormationEnergy = hydrogenflux_cahnhilliard_getFormationEnergy + &
-    lattice_hydrogenFormationEnergy(material_phase(grain,ip,el))/ &
-    lattice_hydrogenVol(material_phase(grain,ip,el))/ &
-    lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
- enddo
-
- hydrogenflux_cahnhilliard_getFormationEnergy = &
-   hydrogenflux_cahnhilliard_getFormationEnergy/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
- 
-end function hydrogenflux_cahnhilliard_getFormationEnergy
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized hydrogen entropy coefficient
-!--------------------------------------------------------------------------------------------------
-function hydrogenflux_cahnhilliard_getEntropicCoeff(ip,el)
- use lattice, only: &
-   lattice_hydrogenVol, &
-   lattice_hydrogenSurfaceEnergy
- use material, only: &
-   homogenization_Ngrains, &
-   material_homog, &
-   material_phase, &
-   temperature, &
-   thermalMapping
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal) :: &
-   hydrogenflux_cahnhilliard_getEntropicCoeff
- integer(pInt) :: &
-   grain
-  
- hydrogenflux_cahnhilliard_getEntropicCoeff = 0.0_pReal
- do grain = 1, homogenization_Ngrains(material_homog(ip,el))
-   hydrogenflux_cahnhilliard_getEntropicCoeff = hydrogenflux_cahnhilliard_getEntropicCoeff + &
-    kB/ &
-    lattice_hydrogenVol(material_phase(grain,ip,el))/ &
-    lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
- enddo
-
- hydrogenflux_cahnhilliard_getEntropicCoeff = hydrogenflux_cahnhilliard_getEntropicCoeff* &
-   temperature(material_homog(ip,el))%p(thermalMapping(material_homog(ip,el))%p(ip,el))/ &
-   real(homogenization_Ngrains(material_homog(ip,el)),pReal)
- 
-end function hydrogenflux_cahnhilliard_getEntropicCoeff
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized kinematic contribution to chemical potential
-!--------------------------------------------------------------------------------------------------
-subroutine hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCh, Ch, ip, el)
- use lattice, only: &
-   lattice_hydrogenSurfaceEnergy
- use material, only: &
-   homogenization_Ngrains, &
-   material_homog, &
-   phase_kinematics, &
-   phase_Nkinematics, &
-   material_phase, &
-   KINEMATICS_hydrogen_strain_ID
- use crystallite, only: &
-   crystallite_Tstar_v, &
-   crystallite_Fi0, &
-   crystallite_Fi
- use kinematics_hydrogen_strain, only: &
-   kinematics_hydrogen_strain_ChemPotAndItsTangent
-
- implicit none
- integer(pInt), intent(in)  :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in)  :: &
-   Ch
- real(pReal),   intent(out) :: &
-   KPot, dKPot_dCh
- real(pReal) :: &
-   my_KPot, my_dKPot_dCh
- integer(pInt) :: &
-   grain, kinematics
-  
- KPot = 0.0_pReal
- dKPot_dCh = 0.0_pReal
- do grain = 1_pInt,homogenization_Ngrains(material_homog(ip,el)) 
-   do kinematics = 1_pInt, phase_Nkinematics(material_phase(grain,ip,el))
-     select case (phase_kinematics(kinematics,material_phase(grain,ip,el)))
-       case (KINEMATICS_hydrogen_strain_ID)
-         call kinematics_hydrogen_strain_ChemPotAndItsTangent(my_KPot, my_dKPot_dCh, &
-                                                             crystallite_Tstar_v(1:6,grain,ip,el), &
-                                                             crystallite_Fi0(1:3,1:3,grain,ip,el), &
-                                                             crystallite_Fi (1:3,1:3,grain,ip,el), &
-                                                             grain,ip, el)
-
-       case default
-         my_KPot = 0.0_pReal
-         my_dKPot_dCh = 0.0_pReal
-     
-     end select
-     KPot = KPot + my_KPot/lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
-     dKPot_dCh = dKPot_dCh + my_dKPot_dCh/lattice_hydrogenSurfaceEnergy(material_phase(grain,ip,el))
-   enddo
- enddo 
- 
- KPot = KPot/real(homogenization_Ngrains(material_homog(ip,el)),pReal)
- dKPot_dCh = dKPot_dCh/real(homogenization_Ngrains(material_homog(ip,el)),pReal)
-
-end subroutine hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized chemical potential
-!--------------------------------------------------------------------------------------------------
-subroutine hydrogenflux_cahnhilliard_getChemPotAndItsTangent(ChemPot,dChemPot_dCh,Ch,ip,el)
- use numerics, only: &
-   hydrogenBoundPenalty, &
-   hydrogenPolyOrder
-
- implicit none
- integer(pInt), intent(in)  :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in)  :: &
-   Ch
- real(pReal),   intent(out) :: &
-   ChemPot, &
-   dChemPot_dCh
- real(pReal) :: &
-   kBT, KPot, dKPot_dCh  
- integer(pInt) :: &
-   o  
-  
- ChemPot = hydrogenflux_cahnhilliard_getFormationEnergy(ip,el)
- dChemPot_dCh = 0.0_pReal
- kBT = hydrogenflux_cahnhilliard_getEntropicCoeff(ip,el)
- do o = 1_pInt, hydrogenPolyOrder
-   ChemPot = ChemPot + kBT*((2.0_pReal*Ch - 1.0_pReal)**real(2_pInt*o-1_pInt,pReal))/ &
-                       real(2_pInt*o-1_pInt,pReal)
-   dChemPot_dCh = dChemPot_dCh + 2.0_pReal*kBT*(2.0_pReal*Ch - 1.0_pReal)**real(2_pInt*o-2_pInt,pReal) 
- enddo
- 
- call hydrogenflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCh, Ch, ip, el)
- ChemPot = ChemPot + KPot 
- dChemPot_dCh = dChemPot_dCh + dKPot_dCh
-
- if (Ch < 0.0_pReal) then
-   ChemPot = ChemPot - 3.0_pReal*hydrogenBoundPenalty*Ch*Ch
-   dChemPot_dCh = dChemPot_dCh - 6.0_pReal*hydrogenBoundPenalty*Ch
- elseif (Ch > 1.0_pReal) then
-   ChemPot = ChemPot + 3.0_pReal*hydrogenBoundPenalty*(1.0_pReal - Ch)*(1.0_pReal - Ch)
-   dChemPot_dCh = dChemPot_dCh - 6.0_pReal*hydrogenBoundPenalty*(1.0_pReal - Ch)
- endif       
- 
-end subroutine hydrogenflux_cahnhilliard_getChemPotAndItsTangent
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief updates hydrogen concentration with solution from Cahn-Hilliard PDE for solute transport
-!--------------------------------------------------------------------------------------------------
-subroutine hydrogenflux_cahnhilliard_putHydrogenConcAndItsRate(Ch,Chdot,ip,el)
- use material, only: &
-   mappingHomogenization, &
-   hydrogenConc, &
-   hydrogenConcRate, &
-   hydrogenfluxMapping
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in) :: &
-   Ch, &
-   Chdot
- integer(pInt) :: &
-   homog, &
-   offset  
- 
- homog  = mappingHomogenization(2,ip,el)
- offset = hydrogenfluxMapping(homog)%p(ip,el)
- hydrogenConc    (homog)%p(offset) = Ch
- hydrogenConcRate(homog)%p(offset) = Chdot
-
-end subroutine hydrogenflux_cahnhilliard_putHydrogenConcAndItsRate
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief return array of hydrogen transport results
-!--------------------------------------------------------------------------------------------------
-function hydrogenflux_cahnhilliard_postResults(ip,el)
- use material, only: &
-   mappingHomogenization, &
-   hydrogenflux_typeInstance, &
-   hydrogenConc, &
-   hydrogenfluxMapping
-
- implicit none
- integer(pInt),              intent(in) :: &
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
- real(pReal), dimension(hydrogenflux_cahnhilliard_sizePostResults(hydrogenflux_typeInstance(mappingHomogenization(2,ip,el)))) :: &
-   hydrogenflux_cahnhilliard_postResults
-
- integer(pInt) :: &
-   instance, homog, offset, o, c
-   
- homog     = mappingHomogenization(2,ip,el)
- offset    = hydrogenfluxMapping(homog)%p(ip,el)
- instance  = hydrogenflux_typeInstance(homog)
-
- c = 0_pInt
- hydrogenflux_cahnhilliard_postResults = 0.0_pReal
-
- do o = 1_pInt,hydrogenflux_cahnhilliard_Noutput(instance)
-    select case(hydrogenflux_cahnhilliard_outputID(o,instance))
- 
-      case (hydrogenConc_ID)
-        hydrogenflux_cahnhilliard_postResults(c+1_pInt) = hydrogenConc(homog)%p(offset)
-        c = c + 1
-    end select
- enddo
-end function hydrogenflux_cahnhilliard_postResults
-
-end module hydrogenflux_cahnhilliard

src/hydrogenflux_isoconc.f90

@@ -1,62 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for constant hydrogen concentration
-!--------------------------------------------------------------------------------------------------
-module hydrogenflux_isoconc
-
- implicit none
- private
- 
- public :: &
-   hydrogenflux_isoconc_init
-
-contains
-
-!--------------------------------------------------------------------------------------------------
-!> @brief allocates all neccessary fields, reads information from material configuration file
-!--------------------------------------------------------------------------------------------------
-subroutine hydrogenflux_isoconc_init()
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use prec, only: &
-   pReal, &
-   pInt 
- use IO, only: &
-   IO_timeStamp
- use material
- use config
- 
- implicit none
- integer(pInt) :: &
-   homog, &
-   NofMyHomog
-
- write(6,'(/,a)')   ' <<<+-  hydrogenflux_'//HYDROGENFLUX_isoconc_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
-
- initializeInstances: do homog = 1_pInt, material_Nhomogenization
-   
-   myhomog: if (hydrogenflux_type(homog) == HYDROGENFLUX_isoconc_ID) then
-     NofMyHomog = count(material_homog == homog)
-     hydrogenfluxState(homog)%sizeState = 0_pInt
-     hydrogenfluxState(homog)%sizePostResults = 0_pInt
-     allocate(hydrogenfluxState(homog)%state0   (0_pInt,NofMyHomog), source=0.0_pReal)
-     allocate(hydrogenfluxState(homog)%subState0(0_pInt,NofMyHomog), source=0.0_pReal)
-     allocate(hydrogenfluxState(homog)%state    (0_pInt,NofMyHomog), source=0.0_pReal)
-     
-     deallocate(hydrogenConc    (homog)%p)
-     deallocate(hydrogenConcRate(homog)%p)
-     allocate  (hydrogenConc    (homog)%p(1), source=hydrogenflux_initialCh(homog))
-     allocate  (hydrogenConcRate(homog)%p(1), source=0.0_pReal)
-
-   endif myhomog
- enddo initializeInstances
-
-
-end subroutine hydrogenflux_isoconc_init
-
-end module hydrogenflux_isoconc

src/kinematics_hydrogen_strain.f90

@@ -1,263 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine incorporating kinematics resulting from interstitial hydrogen
-!> @details to be done
-!--------------------------------------------------------------------------------------------------
-module kinematics_hydrogen_strain
- use prec, only: &
-   pReal, &
-   pInt
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   kinematics_hydrogen_strain_sizePostResults, &                                                                !< cumulative size of post results
-   kinematics_hydrogen_strain_offset, &                                                                         !< which kinematics is my current damage mechanism?
-   kinematics_hydrogen_strain_instance                                                                          !< instance of damage kinematics mechanism
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public  :: &
-   kinematics_hydrogen_strain_sizePostResult                                                                    !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public  :: &
-   kinematics_hydrogen_strain_output                                                                            !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public  :: &
-   kinematics_hydrogen_strain_Noutput                                                                           !< number of outputs per instance of this damage 
-
- real(pReal),                         dimension(:),           allocatable,         private :: &
-   kinematics_hydrogen_strain_coeff
-
- public :: &
-   kinematics_hydrogen_strain_init, &
-   kinematics_hydrogen_strain_initialStrain, &
-   kinematics_hydrogen_strain_LiAndItsTangent, &
-   kinematics_hydrogen_strain_ChemPotAndItsTangent
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine kinematics_hydrogen_strain_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use debug, only: &
-   debug_level,&
-   debug_constitutive,&
-   debug_levelBasic
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use material, only: &
-   phase_kinematics, &
-   phase_Nkinematics, &
-   phase_Noutput, &
-   KINEMATICS_hydrogen_strain_label, &
-   KINEMATICS_hydrogen_strain_ID
- use config, only: &
-   material_Nphase, &
-   MATERIAL_partPhase
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,phase,instance,kinematics
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  kinematics_'//KINEMATICS_hydrogen_strain_LABEL//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
-
- maxNinstance = int(count(phase_kinematics == KINEMATICS_hydrogen_strain_ID),pInt)
- if (maxNinstance == 0_pInt) return
- 
- if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
-   write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
- 
- allocate(kinematics_hydrogen_strain_offset(material_Nphase), source=0_pInt)
- allocate(kinematics_hydrogen_strain_instance(material_Nphase), source=0_pInt)
- do phase = 1, material_Nphase
-   kinematics_hydrogen_strain_instance(phase) = count(phase_kinematics(:,1:phase) == kinematics_hydrogen_strain_ID)
-   do kinematics = 1, phase_Nkinematics(phase)
-     if (phase_kinematics(kinematics,phase) == kinematics_hydrogen_strain_ID) &
-       kinematics_hydrogen_strain_offset(phase) = kinematics
-   enddo    
- enddo
-   
- allocate(kinematics_hydrogen_strain_sizePostResults(maxNinstance),                     source=0_pInt)
- allocate(kinematics_hydrogen_strain_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
- allocate(kinematics_hydrogen_strain_output(maxval(phase_Noutput),maxNinstance))
-          kinematics_hydrogen_strain_output = ''
- allocate(kinematics_hydrogen_strain_Noutput(maxNinstance),                             source=0_pInt) 
- allocate(kinematics_hydrogen_strain_coeff(maxNinstance),                               source=0.0_pReal) 
-
- rewind(fileUnit)
- phase = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase)         ! wind forward to <phase>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingFile: do while (trim(line) /= IO_EOF)                                                       ! read through sections of phase part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next phase section
-     phase = phase + 1_pInt                                                                         ! advance phase section counter
-     cycle                                                                                          ! skip to next line
-   endif
-   if (phase > 0_pInt ) then; if (any(phase_kinematics(:,phase) == KINEMATICS_hydrogen_strain_ID)) then         ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-     instance = kinematics_hydrogen_strain_instance(phase)                                                         ! which instance of my damage is present phase
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('hydrogen_strain_coeff')
-         kinematics_hydrogen_strain_coeff(instance) = IO_floatValue(line,chunkPos,2_pInt)
-
-     end select
-   endif; endif
- enddo parsingFile
-
-end subroutine kinematics_hydrogen_strain_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  report initial hydrogen strain based on current hydrogen conc deviation from 
-!>         equillibrium (0)
-!--------------------------------------------------------------------------------------------------
-pure function kinematics_hydrogen_strain_initialStrain(ipc, ip, el)
- use math, only: &
-   math_I3
- use material, only: &
-   material_phase, &
-   material_homog, &
-   hydrogenConc, &
-   hydrogenfluxMapping
- use lattice, only: &
-   lattice_equilibriumHydrogenConcentration
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), dimension(3,3) :: &
-   kinematics_hydrogen_strain_initialStrain                                                       !< initial thermal strain (should be small strain, though)
- integer(pInt) :: &
-   phase, &
-   homog, offset, instance
-   
- phase = material_phase(ipc,ip,el)
- instance = kinematics_hydrogen_strain_instance(phase)
- homog = material_homog(ip,el)
- offset = hydrogenfluxMapping(homog)%p(ip,el)
- 
- kinematics_hydrogen_strain_initialStrain = &
-   (hydrogenConc(homog)%p(offset) - lattice_equilibriumHydrogenConcentration(phase)) * &
-   kinematics_hydrogen_strain_coeff(instance)* math_I3
-  
-end function kinematics_hydrogen_strain_initialStrain
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  contains the constitutive equation for calculating the velocity gradient  
-!--------------------------------------------------------------------------------------------------
-subroutine kinematics_hydrogen_strain_LiAndItsTangent(Li, dLi_dTstar3333, ipc, ip, el)
- use material, only: &
-   material_phase, &
-   material_homog, &
-   hydrogenConc, &
-   hydrogenConcRate, &
-   hydrogenfluxMapping
- use math, only: &
-   math_I3
- use lattice, only: &
-   lattice_equilibriumHydrogenConcentration
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(out), dimension(3,3) :: &
-   Li                                                                                               !< thermal velocity gradient
- real(pReal),   intent(out), dimension(3,3,3,3) :: &
-   dLi_dTstar3333                                                                                   !< derivative of Li with respect to Tstar (4th-order tensor)
- integer(pInt) :: &
-   phase, &
-   instance, &
-   homog, offset
- real(pReal) :: &
-   Ch, ChEq, ChDot  
-   
- phase = material_phase(ipc,ip,el)
- instance = kinematics_hydrogen_strain_instance(phase)
- homog = material_homog(ip,el)
- offset = hydrogenfluxMapping(homog)%p(ip,el)
- Ch = hydrogenConc(homog)%p(offset)
- ChDot = hydrogenConcRate(homog)%p(offset)
- ChEq = lattice_equilibriumHydrogenConcentration(phase)
- 
- Li = ChDot*math_I3* &
-      kinematics_hydrogen_strain_coeff(instance)/ &
-      (1.0_pReal + kinematics_hydrogen_strain_coeff(instance)*(Ch - ChEq))
- dLi_dTstar3333 = 0.0_pReal
-  
-end subroutine kinematics_hydrogen_strain_LiAndItsTangent
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  contains the kinematic contribution to hydrogen chemical potential  
-!--------------------------------------------------------------------------------------------------
-subroutine kinematics_hydrogen_strain_ChemPotAndItsTangent(ChemPot, dChemPot_dCh, Tstar_v, Fi0, Fi, ipc, ip, el)
- use material, only: &
-   material_phase
- use math, only: &
-   math_inv33, &
-   math_mul33x33, &
-   math_Mandel6to33, &
-   math_transpose33
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),  intent(in), dimension(6) :: &
-   Tstar_v
- real(pReal),  intent(in), dimension(3,3) :: &
-   Fi0, Fi
- real(pReal),   intent(out) :: &
-   ChemPot, dChemPot_dCh                                                               
- integer(pInt) :: &
-   phase, &
-   instance
-   
- phase = material_phase(ipc,ip,el)
- instance = kinematics_hydrogen_strain_instance(phase)
- 
- ChemPot = -kinematics_hydrogen_strain_coeff(instance)* &
-            sum(math_mul33x33(Fi,math_Mandel6to33(Tstar_v))* &
-                math_mul33x33(math_mul33x33(Fi,math_inv33(Fi0)),Fi))
- dChemPot_dCh = 0.0_pReal
-   
-end subroutine kinematics_hydrogen_strain_ChemPotAndItsTangent
-
-end module kinematics_hydrogen_strain

src/kinematics_vacancy_strain.f90

@@ -1,264 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine incorporating kinematics resulting from vacancy point defects
-!> @details to be done
-!--------------------------------------------------------------------------------------------------
-module kinematics_vacancy_strain
- use prec, only: &
-   pReal, &
-   pInt
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   kinematics_vacancy_strain_sizePostResults, &                                                                !< cumulative size of post results
-   kinematics_vacancy_strain_offset, &                                                                         !< which kinematics is my current damage mechanism?
-   kinematics_vacancy_strain_instance                                                                          !< instance of damage kinematics mechanism
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public  :: &
-   kinematics_vacancy_strain_sizePostResult                                                                    !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public  :: &
-   kinematics_vacancy_strain_output                                                                            !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public  :: &
-   kinematics_vacancy_strain_Noutput                                                                           !< number of outputs per instance of this damage 
-
- real(pReal),                         dimension(:),           allocatable,         private :: &
-   kinematics_vacancy_strain_coeff
-
- public :: &
-   kinematics_vacancy_strain_init, &
-   kinematics_vacancy_strain_initialStrain, &
-   kinematics_vacancy_strain_LiAndItsTangent, &
-   kinematics_vacancy_strain_ChemPotAndItsTangent
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine kinematics_vacancy_strain_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use debug, only: &
-   debug_level,&
-   debug_constitutive,&
-   debug_levelBasic
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use material, only: &
-   phase_kinematics, &
-   phase_Nkinematics, &
-   phase_Noutput, &
-   KINEMATICS_vacancy_strain_label, &
-   KINEMATICS_vacancy_strain_ID
- use config, only: &
-   material_Nphase, &
-   MATERIAL_partPhase
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,phase,instance,kinematics
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  kinematics_'//KINEMATICS_vacancy_strain_LABEL//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
-
- maxNinstance = int(count(phase_kinematics == KINEMATICS_vacancy_strain_ID),pInt)
- if (maxNinstance == 0_pInt) return
- 
- if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
-   write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
- 
- allocate(kinematics_vacancy_strain_offset(material_Nphase), source=0_pInt)
- allocate(kinematics_vacancy_strain_instance(material_Nphase), source=0_pInt)
- do phase = 1, material_Nphase
-   kinematics_vacancy_strain_instance(phase) = count(phase_kinematics(:,1:phase) == kinematics_vacancy_strain_ID)
-   do kinematics = 1, phase_Nkinematics(phase)
-     if (phase_kinematics(kinematics,phase) == kinematics_vacancy_strain_ID) &
-       kinematics_vacancy_strain_offset(phase) = kinematics
-   enddo    
- enddo
-   
- allocate(kinematics_vacancy_strain_sizePostResults(maxNinstance),                     source=0_pInt)
- allocate(kinematics_vacancy_strain_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
- allocate(kinematics_vacancy_strain_output(maxval(phase_Noutput),maxNinstance))
-          kinematics_vacancy_strain_output = ''
- allocate(kinematics_vacancy_strain_Noutput(maxNinstance),                             source=0_pInt) 
- allocate(kinematics_vacancy_strain_coeff(maxNinstance),                               source=0.0_pReal) 
-
- rewind(fileUnit)
- phase = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase)         ! wind forward to <phase>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingFile: do while (trim(line) /= IO_EOF)                                                       ! read through sections of phase part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next phase section
-     phase = phase + 1_pInt                                                                         ! advance phase section counter
-     cycle                                                                                          ! skip to next line
-   endif
-   if (phase > 0_pInt ) then; if (any(phase_kinematics(:,phase) == KINEMATICS_vacancy_strain_ID)) then         ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-     instance = kinematics_vacancy_strain_instance(phase)                                                         ! which instance of my damage is present phase
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('vacancy_strain_coeff')
-         kinematics_vacancy_strain_coeff(instance) = IO_floatValue(line,chunkPos,2_pInt)
-
-     end select
-   endif; endif
- enddo parsingFile
-
-end subroutine kinematics_vacancy_strain_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  report initial vacancy strain based on current vacancy conc deviation from equillibrium
-!--------------------------------------------------------------------------------------------------
-pure function kinematics_vacancy_strain_initialStrain(ipc, ip, el)
- use math, only: &
-   math_I3
- use material, only: &
-   material_phase, &
-   material_homog, &
-   vacancyConc, &
-   vacancyfluxMapping
- use lattice, only: &
-   lattice_equilibriumVacancyConcentration
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), dimension(3,3) :: &
-   kinematics_vacancy_strain_initialStrain                                                       !< initial thermal strain (should be small strain, though)
- integer(pInt) :: &
-   phase, &
-   homog, offset, instance
-   
- phase = material_phase(ipc,ip,el)
- instance = kinematics_vacancy_strain_instance(phase)
- homog = material_homog(ip,el)
- offset = vacancyfluxMapping(homog)%p(ip,el)
- 
- kinematics_vacancy_strain_initialStrain = &
-   (vacancyConc(homog)%p(offset) - lattice_equilibriumVacancyConcentration(phase)) * &
-   kinematics_vacancy_strain_coeff(instance)* math_I3
-  
-end function kinematics_vacancy_strain_initialStrain
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  contains the constitutive equation for calculating the velocity gradient  
-!--------------------------------------------------------------------------------------------------
-subroutine kinematics_vacancy_strain_LiAndItsTangent(Li, dLi_dTstar3333, ipc, ip, el)
- use material, only: &
-   material_phase, &
-   material_homog, &
-   vacancyConc, &
-   vacancyConcRate, &
-   vacancyfluxMapping
- use math, only: &
-   math_I3
- use lattice, only: &
-   lattice_equilibriumVacancyConcentration
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(out), dimension(3,3) :: &
-   Li                                                                                               !< thermal velocity gradient
- real(pReal),   intent(out), dimension(3,3,3,3) :: &
-   dLi_dTstar3333                                                                                   !< derivative of Li with respect to Tstar (4th-order tensor)
- integer(pInt) :: &
-   phase, &
-   instance, &
-   homog, offset
- real(pReal) :: &
-   Cv, CvEq, CvDot  
-   
- phase = material_phase(ipc,ip,el)
- instance = kinematics_vacancy_strain_instance(phase)
- homog = material_homog(ip,el)
- offset = vacancyfluxMapping(homog)%p(ip,el)
- 
- Cv = vacancyConc(homog)%p(offset)
- CvDot = vacancyConcRate(homog)%p(offset)
- CvEq = lattice_equilibriumvacancyConcentration(phase)
- 
- Li = CvDot*math_I3* &
-      kinematics_vacancy_strain_coeff(instance)/ &
-      (1.0_pReal + kinematics_vacancy_strain_coeff(instance)*(Cv - CvEq))
-      
- dLi_dTstar3333 = 0.0_pReal
-  
-end subroutine kinematics_vacancy_strain_LiAndItsTangent
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  contains the kinematic contribution to vacancy chemical potential  
-!--------------------------------------------------------------------------------------------------
-subroutine kinematics_vacancy_strain_ChemPotAndItsTangent(ChemPot, dChemPot_dCv, Tstar_v, Fi0, Fi, ipc, ip, el)
- use material, only: &
-   material_phase
- use math, only: &
-   math_inv33, &
-   math_mul33x33, &
-   math_Mandel6to33, &
-   math_transpose33
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),  intent(in), dimension(6) :: &
-   Tstar_v
- real(pReal),  intent(in), dimension(3,3) :: &
-   Fi0, Fi
- real(pReal),   intent(out) :: &
-   ChemPot, dChemPot_dCv                                                               
- integer(pInt) :: &
-   phase, &
-   instance
-   
- phase = material_phase(ipc,ip,el)
- instance = kinematics_vacancy_strain_instance(phase)
- 
- ChemPot = -kinematics_vacancy_strain_coeff(instance)* &
-            sum(math_mul33x33(Fi,math_Mandel6to33(Tstar_v))* &
-                math_mul33x33(math_mul33x33(Fi,math_inv33(Fi0)),Fi))
- dChemPot_dCv = 0.0_pReal
-   
-end subroutine kinematics_vacancy_strain_ChemPotAndItsTangent
-
-end module kinematics_vacancy_strain

src/material.f90

@@ -36,29 +36,16 @@ module material
    SOURCE_damage_isoDuctile_label       = 'damage_isoductile', &
    SOURCE_damage_anisoBrittle_label     = 'damage_anisobrittle', &
    SOURCE_damage_anisoDuctile_label     = 'damage_anisoductile', &
-   SOURCE_vacancy_phenoplasticity_label = 'vacancy_phenoplasticity', &
-   SOURCE_vacancy_irradiation_label     = 'vacancy_irradiation', &
-   SOURCE_vacancy_thermalfluc_label     = 'vacancy_thermalfluctuation', &
    KINEMATICS_thermal_expansion_label   = 'thermal_expansion', &
    KINEMATICS_cleavage_opening_label    = 'cleavage_opening', &
    KINEMATICS_slipplane_opening_label   = 'slipplane_opening', &
-   KINEMATICS_vacancy_strain_label      = 'vacancy_strain', &
-   KINEMATICS_hydrogen_strain_label     = 'hydrogen_strain', &
    STIFFNESS_DEGRADATION_damage_label   = 'damage', &
-   STIFFNESS_DEGRADATION_porosity_label = 'porosity', &
    THERMAL_isothermal_label             = 'isothermal', &
    THERMAL_adiabatic_label              = 'adiabatic', &
    THERMAL_conduction_label             = 'conduction', &
    DAMAGE_none_label                    = 'none', &
    DAMAGE_local_label                   = 'local', &
    DAMAGE_nonlocal_label                = 'nonlocal', &
-   VACANCYFLUX_isoconc_label            = 'isoconcentration', &
-   VACANCYFLUX_isochempot_label         = 'isochemicalpotential', &
-   VACANCYFLUX_cahnhilliard_label       = 'cahnhilliard', &
-   POROSITY_none_label                  = 'none', &
-   POROSITY_phasefield_label            = 'phasefield', &
-   HYDROGENFLUX_isoconc_label           = 'isoconcentration', &
-   HYDROGENFLUX_cahnhilliard_label      = 'cahnhilliard', &
    HOMOGENIZATION_none_label            = 'none', &
    HOMOGENIZATION_isostrain_label       = 'isostrain', &
    HOMOGENIZATION_rgc_label             = 'rgc'
@@ -87,25 +74,19 @@ module material
                  SOURCE_damage_isoBrittle_ID, &
                  SOURCE_damage_isoDuctile_ID, &
                  SOURCE_damage_anisoBrittle_ID, &
-                 SOURCE_damage_anisoDuctile_ID, &
-                 SOURCE_vacancy_phenoplasticity_ID, &
-                 SOURCE_vacancy_irradiation_ID, &
-                 SOURCE_vacancy_thermalfluc_ID
+                 SOURCE_damage_anisoDuctile_ID
  end enum
 
  enum, bind(c)
    enumerator :: KINEMATICS_undefined_ID, &
                  KINEMATICS_cleavage_opening_ID, &
                  KINEMATICS_slipplane_opening_ID, &
-                 KINEMATICS_thermal_expansion_ID, &
-                 KINEMATICS_vacancy_strain_ID, &
-                 KINEMATICS_hydrogen_strain_ID
+                 KINEMATICS_thermal_expansion_ID
  end enum
 
  enum, bind(c)
    enumerator :: STIFFNESS_DEGRADATION_undefined_ID, &
-                 STIFFNESS_DEGRADATION_damage_ID, &
-                 STIFFNESS_DEGRADATION_porosity_ID
+                 STIFFNESS_DEGRADATION_damage_ID
  end enum
 
  enum, bind(c)
@@ -120,21 +101,6 @@ module material
                  DAMAGE_nonlocal_ID
  end enum
 
- enum, bind(c)
-   enumerator :: VACANCYFLUX_isoconc_ID, &
-                 VACANCYFLUX_isochempot_ID, &
-                 VACANCYFLUX_cahnhilliard_ID
- end enum
-
- enum, bind(c)
-   enumerator :: POROSITY_none_ID, &
-                 POROSITY_phasefield_ID
- end enum
- enum, bind(c)
-   enumerator :: HYDROGENFLUX_isoconc_ID, &
-                 HYDROGENFLUX_cahnhilliard_ID
- end enum
-
  enum, bind(c)
    enumerator :: HOMOGENIZATION_undefined_ID, &
                  HOMOGENIZATION_none_ID, &
@@ -150,12 +116,6 @@ module material
    thermal_type                                                                                     !< thermal transport model
  integer(kind(DAMAGE_none_ID)),              dimension(:),   allocatable, public, protected :: &
    damage_type                                                                                      !< nonlocal damage model
- integer(kind(VACANCYFLUX_isoconc_ID)),      dimension(:),   allocatable, public, protected :: &
-   vacancyflux_type                                                                                 !< vacancy transport model
- integer(kind(POROSITY_none_ID)),            dimension(:),   allocatable, public, protected :: &
-   porosity_type                                                                                    !< porosity evolution model
- integer(kind(HYDROGENFLUX_isoconc_ID)),     dimension(:),   allocatable, public, protected :: &
-   hydrogenflux_type                                                                                !< hydrogen transport model
 
  integer(kind(SOURCE_undefined_ID)),         dimension(:,:), allocatable, public, protected :: &
    phase_source, &                                                                                  !< active sources mechanisms of each phase
@@ -181,17 +141,11 @@ module material
    homogenization_typeInstance, &                                                                   !< instance of particular type of each homogenization
    thermal_typeInstance, &                                                                          !< instance of particular type of each thermal transport
    damage_typeInstance, &                                                                           !< instance of particular type of each nonlocal damage
-   vacancyflux_typeInstance, &                                                                      !< instance of particular type of each vacancy flux
-   porosity_typeInstance, &                                                                         !< instance of particular type of each porosity model
-   hydrogenflux_typeInstance, &                                                                     !< instance of particular type of each hydrogen flux
    microstructure_crystallite                                                                       !< crystallite setting ID of each microstructure ! DEPRECATED !!!!
 
  real(pReal), dimension(:), allocatable, public, protected :: &
    thermal_initialT, &                                                                              !< initial temperature per each homogenization
-   damage_initialPhi, &                                                                             !< initial damage per each homogenization
-   vacancyflux_initialCv, &                                                                         !< initial vacancy concentration per each homogenization
-   porosity_initialPhi, &                                                                           !< initial posority per each homogenization
-   hydrogenflux_initialCh                                                                           !< initial hydrogen concentration per each homogenization
+   damage_initialPhi                                                                                !< initial damage per each homogenization
 
 ! NEW MAPPINGS 
  integer(pInt), dimension(:), allocatable, public, protected :: &
@@ -221,10 +175,7 @@ module material
  type(tState),        allocatable, dimension(:), public :: &
    homogState, &
    thermalState, &
-   damageState, &
-   vacancyfluxState, &
-   porosityState, &
-   hydrogenfluxState
+   damageState
 
  integer(pInt), dimension(:,:,:), allocatable, public, protected :: &
    material_texture                                                                                 !< texture (index) of each grain,IP,element
@@ -274,20 +225,12 @@ module material
 
  type(tHomogMapping), allocatable, dimension(:), public :: &
    thermalMapping, &                                                                                !< mapping for thermal state/fields
-   damageMapping, &                                                                                 !< mapping for damage state/fields
-   vacancyfluxMapping, &                                                                            !< mapping for vacancy conc state/fields
-   porosityMapping, &                                                                               !< mapping for porosity state/fields
-   hydrogenfluxMapping                                                                              !< mapping for hydrogen conc state/fields
+   damageMapping                                                                                    !< mapping for damage state/fields
 
  type(group_float),  allocatable, dimension(:), public :: &
    temperature, &                                                                                   !< temperature field
    damage, &                                                                                        !< damage field
-   vacancyConc, &                                                                                   !< vacancy conc field
-   porosity, &                                                                                      !< porosity field
-   hydrogenConc, &                                                                                  !< hydrogen conc field
-   temperatureRate, &                                                                               !< temperature change rate field
-   vacancyConcRate, &                                                                               !< vacancy conc change field
-   hydrogenConcRate                                                                                 !< hydrogen conc change field
+   temperatureRate                                                                                  !< temperature change rate field
 
  public :: &
    material_init, &
@@ -306,29 +249,16 @@ module material
    SOURCE_damage_isoDuctile_ID, &
    SOURCE_damage_anisoBrittle_ID, &
    SOURCE_damage_anisoDuctile_ID, &
-   SOURCE_vacancy_phenoplasticity_ID, &
-   SOURCE_vacancy_irradiation_ID, &
-   SOURCE_vacancy_thermalfluc_ID, &
    KINEMATICS_cleavage_opening_ID, &
    KINEMATICS_slipplane_opening_ID, &
    KINEMATICS_thermal_expansion_ID, &
-   KINEMATICS_vacancy_strain_ID, &
-   KINEMATICS_hydrogen_strain_ID, &
    STIFFNESS_DEGRADATION_damage_ID, &
-   STIFFNESS_DEGRADATION_porosity_ID, &
    THERMAL_isothermal_ID, &
    THERMAL_adiabatic_ID, &
    THERMAL_conduction_ID, &
    DAMAGE_none_ID, &
    DAMAGE_local_ID, &
    DAMAGE_nonlocal_ID, &
-   VACANCYFLUX_isoconc_ID, &
-   VACANCYFLUX_isochempot_ID, &
-   VACANCYFLUX_cahnhilliard_ID, &
-   POROSITY_none_ID, &
-   POROSITY_phasefield_ID, &
-   HYDROGENFLUX_isoconc_ID, &
-   HYDROGENFLUX_cahnhilliard_ID, &
    HOMOGENIZATION_none_ID, &
    HOMOGENIZATION_isostrain_ID, &
    HOMOGENIZATION_RGC_ID
@@ -420,25 +350,14 @@ subroutine material_init()
  allocate(homogState         (size(config_homogenization)))
  allocate(thermalState       (size(config_homogenization)))
  allocate(damageState        (size(config_homogenization)))
- allocate(vacancyfluxState   (size(config_homogenization)))
- allocate(porosityState      (size(config_homogenization)))
- allocate(hydrogenfluxState  (size(config_homogenization)))
 
  allocate(thermalMapping     (size(config_homogenization)))
  allocate(damageMapping      (size(config_homogenization)))
- allocate(vacancyfluxMapping (size(config_homogenization)))
- allocate(porosityMapping    (size(config_homogenization)))
- allocate(hydrogenfluxMapping(size(config_homogenization)))
 
  allocate(temperature        (size(config_homogenization)))
  allocate(damage             (size(config_homogenization)))
- allocate(vacancyConc        (size(config_homogenization)))
- allocate(porosity           (size(config_homogenization)))
- allocate(hydrogenConc       (size(config_homogenization)))
 
  allocate(temperatureRate    (size(config_homogenization)))
- allocate(vacancyConcRate    (size(config_homogenization)))
- allocate(hydrogenConcRate   (size(config_homogenization)))
 
  do m = 1_pInt,size(config_microstructure)
    if(microstructure_crystallite(m) < 1_pInt .or. &
@@ -511,17 +430,9 @@ subroutine material_init()
  do myHomog = 1,size(config_homogenization)
    thermalMapping     (myHomog)%p => mappingHomogenizationConst
    damageMapping      (myHomog)%p => mappingHomogenizationConst
-   vacancyfluxMapping (myHomog)%p => mappingHomogenizationConst
-   porosityMapping    (myHomog)%p => mappingHomogenizationConst
-   hydrogenfluxMapping(myHomog)%p => mappingHomogenizationConst
    allocate(temperature     (myHomog)%p(1), source=thermal_initialT(myHomog))
    allocate(damage          (myHomog)%p(1), source=damage_initialPhi(myHomog))
-   allocate(vacancyConc     (myHomog)%p(1), source=vacancyflux_initialCv(myHomog))
-   allocate(porosity        (myHomog)%p(1), source=porosity_initialPhi(myHomog))
-   allocate(hydrogenConc    (myHomog)%p(1), source=hydrogenflux_initialCh(myHomog))
    allocate(temperatureRate (myHomog)%p(1), source=0.0_pReal)
-   allocate(vacancyConcRate (myHomog)%p(1), source=0.0_pReal)
-   allocate(hydrogenConcRate(myHomog)%p(1), source=0.0_pReal)
  enddo
 
 end subroutine material_init
@@ -545,23 +456,14 @@ subroutine material_parseHomogenization
  allocate(homogenization_type(size(config_homogenization)),           source=HOMOGENIZATION_undefined_ID)
  allocate(thermal_type(size(config_homogenization)),                  source=THERMAL_isothermal_ID)
  allocate(damage_type (size(config_homogenization)),                  source=DAMAGE_none_ID)
- allocate(vacancyflux_type(size(config_homogenization)),              source=VACANCYFLUX_isoconc_ID)
- allocate(porosity_type (size(config_homogenization)),                source=POROSITY_none_ID)
- allocate(hydrogenflux_type(size(config_homogenization)),             source=HYDROGENFLUX_isoconc_ID)
  allocate(homogenization_typeInstance(size(config_homogenization)),   source=0_pInt)
  allocate(thermal_typeInstance(size(config_homogenization)),          source=0_pInt)
  allocate(damage_typeInstance(size(config_homogenization)),           source=0_pInt)
- allocate(vacancyflux_typeInstance(size(config_homogenization)),      source=0_pInt)
- allocate(porosity_typeInstance(size(config_homogenization)),         source=0_pInt)
- allocate(hydrogenflux_typeInstance(size(config_homogenization)),     source=0_pInt)
  allocate(homogenization_Ngrains(size(config_homogenization)),        source=0_pInt)
  allocate(homogenization_Noutput(size(config_homogenization)),        source=0_pInt)
  allocate(homogenization_active(size(config_homogenization)),         source=.false.)  !!!!!!!!!!!!!!!
  allocate(thermal_initialT(size(config_homogenization)),              source=300.0_pReal)
  allocate(damage_initialPhi(size(config_homogenization)),             source=1.0_pReal)
- allocate(vacancyflux_initialCv(size(config_homogenization)),         source=0.0_pReal)
- allocate(porosity_initialPhi(size(config_homogenization)),           source=1.0_pReal)
- allocate(hydrogenflux_initialCh(size(config_homogenization)),        source=0.0_pReal)
 
  forall (h = 1_pInt:size(config_homogenization)) &
    homogenization_active(h) = any(mesh_homogenizationAt == h)
@@ -621,62 +523,12 @@ subroutine material_parseHomogenization
 
    endif
 
-   if (config_homogenization(h)%keyExists('vacancyflux')) then
-     vacancyflux_initialCv(h) = config_homogenization(h)%getFloat('cv0',defaultVal=0.0_pReal)
-
-     tag = config_homogenization(h)%getString('vacancyflux')
-     select case (trim(tag))
-       case(VACANCYFLUX_isoconc_label)
-         vacancyflux_type(h) = VACANCYFLUX_isoconc_ID
-       case(VACANCYFLUX_isochempot_label)
-         vacancyflux_type(h) = VACANCYFLUX_isochempot_ID
-       case(VACANCYFLUX_cahnhilliard_label)
-         vacancyflux_type(h) = VACANCYFLUX_cahnhilliard_ID
-       case default
-         call IO_error(500_pInt,ext_msg=trim(tag))
-     end select
-   
-   endif
-
-   if (config_homogenization(h)%keyExists('porosity')) then
-     !ToDo?
-
-     tag = config_homogenization(h)%getString('porosity')
-     select case (trim(tag))
-       case(POROSITY_NONE_label)
-         porosity_type(h) = POROSITY_none_ID
-       case(POROSITY_phasefield_label)
-         porosity_type(h) = POROSITY_phasefield_ID
-       case default
-         call IO_error(500_pInt,ext_msg=trim(tag))
-      end select
-
-   endif
-
-   if (config_homogenization(h)%keyExists('hydrogenflux')) then
-     hydrogenflux_initialCh(h) = config_homogenization(h)%getFloat('ch0',defaultVal=0.0_pReal)
-
-     tag = config_homogenization(h)%getString('hydrogenflux')
-     select case (trim(tag))
-       case(HYDROGENFLUX_isoconc_label)
-         hydrogenflux_type(h) = HYDROGENFLUX_isoconc_ID
-       case(HYDROGENFLUX_cahnhilliard_label)
-         hydrogenflux_type(h) = HYDROGENFLUX_cahnhilliard_ID
-       case default
-         call IO_error(500_pInt,ext_msg=trim(tag))
-     end select
-
-   endif
-
  enddo
 
  do h=1_pInt, size(config_homogenization)
    homogenization_typeInstance(h)  = count(homogenization_type(1:h)  == homogenization_type(h))
    thermal_typeInstance(h)         = count(thermal_type       (1:h)  == thermal_type       (h))
    damage_typeInstance(h)          = count(damage_type        (1:h)  == damage_type        (h))
-   vacancyflux_typeInstance(h)     = count(vacancyflux_type   (1:h)  == vacancyflux_type   (h))
-   porosity_typeInstance(h)        = count(porosity_type      (1:h)  == porosity_type      (h))
-   hydrogenflux_typeInstance(h)    = count(hydrogenflux_type  (1:h)  == hydrogenflux_type  (h))
  enddo
 
  homogenization_maxNgrains = maxval(homogenization_Ngrains,homogenization_active)
@@ -866,12 +718,6 @@ subroutine material_parsePhase
          phase_source(sourceCtr,p) = SOURCE_damage_anisoBrittle_ID
        case (SOURCE_damage_anisoDuctile_label)
          phase_source(sourceCtr,p) = SOURCE_damage_anisoDuctile_ID
-       case (SOURCE_vacancy_phenoplasticity_label)
-         phase_source(sourceCtr,p) = SOURCE_vacancy_phenoplasticity_ID
-       case (SOURCE_vacancy_irradiation_label)
-         phase_source(sourceCtr,p) = SOURCE_vacancy_irradiation_ID
-       case (SOURCE_vacancy_thermalfluc_label)
-         phase_source(sourceCtr,p) = SOURCE_vacancy_thermalfluc_ID
      end select
    enddo
 
@@ -890,10 +736,6 @@ subroutine material_parsePhase
          phase_kinematics(kinematicsCtr,p) = KINEMATICS_slipplane_opening_ID
        case (KINEMATICS_thermal_expansion_label)
          phase_kinematics(kinematicsCtr,p) = KINEMATICS_thermal_expansion_ID
-       case (KINEMATICS_vacancy_strain_label)
-         phase_kinematics(kinematicsCtr,p) = KINEMATICS_vacancy_strain_ID
-       case (KINEMATICS_hydrogen_strain_label)
-         phase_kinematics(kinematicsCtr,p) = KINEMATICS_hydrogen_strain_ID
      end select
    enddo
 #if defined(__GFORTRAN__)
@@ -907,8 +749,6 @@ subroutine material_parsePhase
      select case (trim(str(stiffDegradationCtr)))
        case (STIFFNESS_DEGRADATION_damage_label)
          phase_stiffnessDegradation(stiffDegradationCtr,p) = STIFFNESS_DEGRADATION_damage_ID
-       case (STIFFNESS_DEGRADATION_porosity_label)
-         phase_stiffnessDegradation(stiffDegradationCtr,p) = STIFFNESS_DEGRADATION_porosity_ID
     end select
    enddo
  enddo

src/math.f90

@@ -2617,7 +2617,7 @@ end function math_rotate_forward3333
 !> @brief limits a scalar value to a certain range (either one or two sided)
 ! Will return NaN if left > right
 !--------------------------------------------------------------------------------------------------
-real(pReal) pure function math_clip(a, left, right)
+real(pReal) pure elemental function math_clip(a, left, right)
  use, intrinsic :: &
    IEEE_arithmetic
 

src/plastic_isotropic.f90

@@ -1,66 +1,68 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for isotropic (ISOTROPIC) plasticity
-!> @details Isotropic (ISOTROPIC) Plasticity which resembles the phenopowerlaw plasticity without
+!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
+!> @brief material subroutine for isotropic plasticity
+!> @details Isotropic Plasticity which resembles the phenopowerlaw plasticity without
 !! resolving the stress on the slip systems. Will give the response of phenopowerlaw for an
 !! untextured polycrystal
 !--------------------------------------------------------------------------------------------------
 module plastic_isotropic
  use prec, only: &
-   pReal,&
+   pReal, &
    pInt
 
  implicit none
  private
  integer(pInt),                       dimension(:,:),   allocatable, target, public :: &
-   plastic_isotropic_sizePostResult                                                                   !< size of each post result output
+   plastic_isotropic_sizePostResult                                                                 !< size of each post result output
  character(len=64),                   dimension(:,:),   allocatable, target, public :: &
-   plastic_isotropic_output                                                                           !< name of each post result output
- integer(pInt),                       dimension(:),     allocatable, target, public :: &
-   plastic_isotropic_Noutput                                                                          !< number of outputs per instance
+   plastic_isotropic_output                                                                         !< name of each post result output
 
  enum, bind(c)
-   enumerator :: undefined_ID, &
-                 flowstress_ID, &
-                 strainrate_ID
+   enumerator :: &
+     undefined_ID, &
+     flowstress_ID, &
+     strainrate_ID
  end enum
 
- type, private :: tParameters                                                                         !< container type for internal constitutive parameters
-   integer(kind(undefined_ID)), allocatable, dimension(:) :: & 
-     outputID
-  real(pReal) :: &
-     fTaylor, &
-     tau0, &
-     gdot0, &
-     n, &
+ type, private :: tParameters
+   real(pReal) :: &
+     fTaylor, &                                                                                     !< Taylor factor
+     tau0, &                                                                                        !< initial critical stress
+     gdot0, &                                                                                       !< reference strain rate
+     n, &                                                                                           !< stress exponent
      h0, &
      h0_slopeLnRate, &
-     tausat, &
+     tausat, &                                                                                      !< maximum critical stress
      a, &
-     aTolFlowstress, &
-     aTolShear, &
      tausat_SinhFitA, &
      tausat_SinhFitB, &
      tausat_SinhFitC, &
-     tausat_SinhFitD
-  logical :: &
+     tausat_SinhFitD, &
+     aTolFlowstress, &
+     aTolShear
+   integer(pInt) :: &
+     of_debug = 0_pInt
+   integer(kind(undefined_ID)), allocatable, dimension(:) :: & 
+     outputID
+   logical :: &
      dilatation
  end type
 
- type(tParameters), dimension(:), allocatable, target, private :: param                               !< containers of constitutive parameters (len Ninstance)
+ type(tParameters), dimension(:), allocatable, private :: param                                     !< containers of constitutive parameters (len Ninstance)
 
- type, private :: tIsotropicState                                                                     !< internal state aliases
-   real(pReal), pointer,     dimension(:) :: &                                                        ! scalars along NipcMyInstance
+ type, private :: tIsotropicState
+   real(pReal), pointer, dimension(:) :: &
      flowstress, &
      accumulatedShear
  end type
 
- type(tIsotropicState), allocatable, dimension(:), private :: &                                       !< state aliases per instance
-   state, &
-   dotState
+ type(tIsotropicState), allocatable, dimension(:), private :: &
+   dotState, &
+   state
 
- public  :: &
+ public :: &
    plastic_isotropic_init, &
    plastic_isotropic_LpAndItsTangent, &
    plastic_isotropic_LiAndItsTangent, &
@@ -69,7 +71,6 @@ module plastic_isotropic
 
 contains
 
-
 !--------------------------------------------------------------------------------------------------
 !> @brief module initialization
 !> @details reads in material parameters, allocates arrays, and does sanity checks
@@ -80,20 +81,29 @@ subroutine plastic_isotropic_init()
    compiler_version, &
    compiler_options
 #endif
-use IO
+ use prec, only: &
+   pStringLen
  use debug, only: &
+#ifdef DEBUG
+   debug_e, &
+   debug_i, &
+   debug_g, &
+   debug_levelExtensive, &
+#endif
    debug_level, &
    debug_constitutive, &
    debug_levelBasic
- use numerics, only: &
-   numerics_integrator
- use math, only: &
-   math_Mandel3333to66, &
-   math_Voigt66to3333
+ use IO, only: &
+   IO_error, &
+   IO_timeStamp
  use material, only: &
+#ifdef DEBUG
+   phasememberAt, &
+#endif
    phase_plasticity, &
    phase_plasticityInstance, &
    phase_Noutput, &
+   material_allocatePlasticState, &
    PLASTICITY_ISOTROPIC_label, &
    PLASTICITY_ISOTROPIC_ID, &
    material_phase, &
@@ -101,148 +111,142 @@ use IO
  use config, only: &
    MATERIAL_partPhase, &
    config_phase
-   
  use lattice
 
  implicit none
- 
- type(tParameters), pointer :: prm
- 
  integer(pInt) :: &
-   phase, & 
-   instance, &
-   maxNinstance, &
-   sizeDotState, &
-   sizeState, &
-   sizeDeltaState
- character(len=65536) :: &
-   extmsg    = ''
- integer(pInt) :: NipcMyPhase,i
- character(len=65536), dimension(:), allocatable :: outputs
+   Ninstance, &
+   p, i, &
+   NipcMyPhase, &
+   sizeState, sizeDotState
    
- write(6,'(/,a)')   ' <<<+-  constitutive_'//PLASTICITY_ISOTROPIC_label//' init  -+>>>'
+ character(len=65536),   dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
+
+ integer(kind(undefined_ID)) :: &
+   outputID
+
+ character(len=pStringLen) :: &
+   extmsg = ''
+ character(len=65536), dimension(:), allocatable :: &
+   outputs
+
+ write(6,'(/,a)')   ' <<<+-  plastic_'//PLASTICITY_ISOTROPIC_label//' init  -+>>>'
+ write(6,'(/,a)')   ' Maiti and Eisenlohr, Scripta Materialia, 145:37-40, 2018'
+ write(6,'(/,a)')   ' https://doi.org/10.1016/j.scriptamat.2017.09.047'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
 
- maxNinstance = int(count(phase_plasticity == PLASTICITY_ISOTROPIC_ID),pInt)
+ Ninstance = int(count(phase_plasticity == PLASTICITY_ISOTROPIC_ID),pInt)
  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
-   write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
+   write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
-! public variables
- allocate(plastic_isotropic_sizePostResult(maxval(phase_Noutput), maxNinstance),source=0_pInt)
- allocate(plastic_isotropic_output(maxval(phase_Noutput), maxNinstance))
+ allocate(plastic_isotropic_sizePostResult(maxval(phase_Noutput), Ninstance),source=0_pInt)
+ allocate(plastic_isotropic_output(maxval(phase_Noutput), Ninstance))
           plastic_isotropic_output = ''
- allocate(plastic_isotropic_Noutput(maxNinstance),                              source=0_pInt)
 
- allocate(param(maxNinstance))                                                                      ! one container of parameters per instance
- allocate(state(maxNinstance))                                                                      ! internal state aliases
- allocate(dotState(maxNinstance))
+ allocate(param(Ninstance))
+ allocate(state(Ninstance))
+ allocate(dotState(Ninstance))
 
- do phase = 1_pInt, size(phase_plasticityInstance)
-   if (phase_plasticity(phase) == PLASTICITY_ISOTROPIC_ID) then
-     instance = phase_plasticityInstance(phase)
-     prm => param(instance)                                                                         ! shorthand pointer to parameter object of my constitutive law
-     prm%tau0            =  config_phase(phase)%getFloat('tau0')
-     prm%tausat          =  config_phase(phase)%getFloat('tausat')
-     prm%gdot0           =  config_phase(phase)%getFloat('gdot0')
-     prm%n               =  config_phase(phase)%getFloat('n')
-     prm%h0              =  config_phase(phase)%getFloat('h0')
-     prm%fTaylor         =  config_phase(phase)%getFloat('m')
-     prm%h0_slopeLnRate  =  config_phase(phase)%getFloat('h0_slopelnrate', defaultVal=0.0_pReal)
-     prm%tausat_SinhFitA =  config_phase(phase)%getFloat('tausat_sinhfita',defaultVal=0.0_pReal)
-     prm%tausat_SinhFitB =  config_phase(phase)%getFloat('tausat_sinhfitb',defaultVal=0.0_pReal)
-     prm%tausat_SinhFitC =  config_phase(phase)%getFloat('tausat_sinhfitc',defaultVal=0.0_pReal)
-     prm%tausat_SinhFitD =  config_phase(phase)%getFloat('tausat_sinhfitd',defaultVal=0.0_pReal)
-     prm%a               =  config_phase(phase)%getFloat('a')
-     prm%aTolFlowStress  =  config_phase(phase)%getFloat('atol_flowstress',defaultVal=1.0_pReal)
-     prm%aTolShear       =  config_phase(phase)%getFloat('atol_shear',defaultVal=1.0e-6_pReal)
+ do p = 1_pInt, size(phase_plasticity)
+   if (phase_plasticity(p) /= PLASTICITY_ISOTROPIC_ID) cycle
+   associate(prm => param(phase_plasticityInstance(p)), &
+             dot => dotState(phase_plasticityInstance(p)), &
+             stt => state(phase_plasticityInstance(p)), &
+             config => config_phase(p))
    
-     prm%dilatation      = config_phase(phase)%keyExists('/dilatation/')
-
-#if defined(__GFORTRAN__)
-     outputs = ['GfortranBug86277']
-     outputs = config_phase(phase)%getStrings('(output)',defaultVal=outputs)
-     if (outputs(1) == 'GfortranBug86277') outputs = [character(len=65536)::]
-#else
-     outputs = config_phase(phase)%getStrings('(output)',defaultVal=[character(len=65536)::])
+#ifdef DEBUG
+   if  (p==material_phase(debug_g,debug_i,debug_e)) then
+     prm%of_debug = phasememberAt(debug_g,debug_i,debug_e)
+   endif
 #endif
-     allocate(prm%outputID(0))
-     do i=1_pInt, size(outputs)
-       select case(outputs(i))
-         case ('flowstress')
-           plastic_isotropic_Noutput(instance) = plastic_isotropic_Noutput(instance) + 1_pInt
-           plastic_isotropic_output(plastic_isotropic_Noutput(instance),instance) = outputs(i)
-           plasticState(phase)%sizePostResults =  plasticState(phase)%sizePostResults + 1_pInt
-           plastic_isotropic_sizePostResult(i,instance) = 1_pInt
-           prm%outputID = [prm%outputID,flowstress_ID]
-         case ('strainrate')
-           plastic_isotropic_Noutput(instance) = plastic_isotropic_Noutput(instance) + 1_pInt
-           plastic_isotropic_output(plastic_isotropic_Noutput(instance),instance) = outputs(i)
-           plasticState(phase)%sizePostResults = &
-             plasticState(phase)%sizePostResults + 1_pInt
-           plastic_isotropic_sizePostResult(i,instance) = 1_pInt
-           prm%outputID = [prm%outputID,strainrate_ID]
-       end select
-     enddo
+
+   prm%tau0            =  config%getFloat('tau0')
+   prm%tausat          =  config%getFloat('tausat')
+   prm%gdot0           =  config%getFloat('gdot0')
+   prm%n               =  config%getFloat('n')
+   prm%h0              =  config%getFloat('h0')
+   prm%fTaylor         =  config%getFloat('m')
+   prm%h0_slopeLnRate  =  config%getFloat('h0_slopelnrate', defaultVal=0.0_pReal)
+   prm%tausat_SinhFitA =  config%getFloat('tausat_sinhfita',defaultVal=0.0_pReal)
+   prm%tausat_SinhFitB =  config%getFloat('tausat_sinhfitb',defaultVal=0.0_pReal)
+   prm%tausat_SinhFitC =  config%getFloat('tausat_sinhfitc',defaultVal=0.0_pReal)
+   prm%tausat_SinhFitD =  config%getFloat('tausat_sinhfitd',defaultVal=0.0_pReal)
+   prm%a               =  config%getFloat('a')
+   prm%aTolFlowStress  =  config%getFloat('atol_flowstress',defaultVal=1.0_pReal)
+   prm%aTolShear       =  config%getFloat('atol_shear',     defaultVal=1.0e-6_pReal)
+   
+   prm%dilatation      = config%keyExists('/dilatation/')
 
 !--------------------------------------------------------------------------------------------------
 !  sanity checks
-     extmsg = ''
-     if (prm%aTolShear        <= 0.0_pReal) extmsg = trim(extmsg)//"'aTolShear' "
-     if (prm%tau0              < 0.0_pReal) extmsg = trim(extmsg)//"'tau0' "
-     if (prm%gdot0            <= 0.0_pReal) extmsg = trim(extmsg)//"'gdot0' "
-     if (prm%n                <= 0.0_pReal) extmsg = trim(extmsg)//"'n' "
-     if (prm%tausat           <= prm%tau0)    extmsg = trim(extmsg)//"'tausat' "
-     if (prm%a                <= 0.0_pReal) extmsg = trim(extmsg)//"'a' " 
-     if (prm%fTaylor          <= 0.0_pReal) extmsg = trim(extmsg)//"'m' "
-     if (prm%aTolFlowstress   <= 0.0_pReal) extmsg = trim(extmsg)//"'atol_flowstress' "
-     if (extmsg /= '') call IO_error(211_pInt,ip=instance,&
-                            ext_msg=trim(extmsg)//'('//PLASTICITY_ISOTROPIC_label//')')
+   extmsg = ''
+   if (prm%aTolShear        <= 0.0_pReal) extmsg = trim(extmsg)//'aTolShear ' 
+   if (prm%tau0              < 0.0_pReal) extmsg = trim(extmsg)//'tau0 ' 
+   if (prm%gdot0            <= 0.0_pReal) extmsg = trim(extmsg)//'gdot0 ' 
+   if (prm%n                <= 0.0_pReal) extmsg = trim(extmsg)//'n ' 
+   if (prm%tausat           <= prm%tau0)  extmsg = trim(extmsg)//'tausat '
+   if (prm%a                <= 0.0_pReal) extmsg = trim(extmsg)//'a ' 
+   if (prm%fTaylor          <= 0.0_pReal) extmsg = trim(extmsg)//'m ' 
+   if (prm%aTolFlowstress   <= 0.0_pReal) extmsg = trim(extmsg)//'atol_flowstress '
+   if (prm%aTolShear        <= 0.0_pReal) extmsg = trim(extmsg)//'atol_shear ' 
+   
+!--------------------------------------------------------------------------------------------------
+!  exit if any parameter is out of range
+   if (extmsg /= '') &
+     call IO_error(211_pInt,ext_msg=trim(extmsg)//'('//PLASTICITY_ISOTROPIC_label//')')
+
+!--------------------------------------------------------------------------------------------------
+!  output pararameters
+   outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+   allocate(prm%outputID(0))
+   do i=1_pInt, size(outputs)
+     outputID = undefined_ID
+     select case(outputs(i))
+
+       case ('flowstress')
+         outputID = flowstress_ID
+       case ('strainrate')
+         outputID = strainrate_ID
+
+     end select
+
+     if (outputID /= undefined_ID) then
+       plastic_isotropic_output(i,phase_plasticityInstance(p)) = outputs(i)
+       plastic_isotropic_sizePostResult(i,phase_plasticityInstance(p)) = 1_pInt
+       prm%outputID = [prm%outputID, outputID]
+    endif
+
+   enddo
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-     NipcMyPhase = count(material_phase == phase)                                                   ! number of own material points (including point components ipc)
+   NipcMyPhase = count(material_phase == p)
+   sizeDotState = size(['flowstress       ','accumulated_shear'])
+   sizeState = sizeDotState
 
-     sizeDotState   = size(["flowstress       ","accumulated_shear"])
-     sizeDeltaState = 0_pInt                                                                         ! no sudden jumps in state
-     sizeState      = sizeDotState + sizeDeltaState
-     plasticState(phase)%sizeState = sizeState
-     plasticState(phase)%sizeDotState = sizeDotState
-     plasticState(phase)%sizeDeltaState = sizeDeltaState
-     plasticState(phase)%nSlip = 1
-     allocate(plasticState(phase)%aTolState          (   sizeState))
-     allocate(plasticState(phase)%state0             (   sizeState,NipcMyPhase),source=0.0_pReal)
-     allocate(plasticState(phase)%partionedState0    (   sizeState,NipcMyPhase),source=0.0_pReal)
-     allocate(plasticState(phase)%subState0          (   sizeState,NipcMyPhase),source=0.0_pReal)
-     allocate(plasticState(phase)%state              (   sizeState,NipcMyPhase),source=0.0_pReal)
-     allocate(plasticState(phase)%dotState           (sizeDotState,NipcMyPhase),source=0.0_pReal)
-     allocate(plasticState(phase)%deltaState       (sizeDeltaState,NipcMyPhase),source=0.0_pReal)
-     if (any(numerics_integrator == 1_pInt)) then
-       allocate(plasticState(phase)%previousDotState (sizeDotState,NipcMyPhase),source=0.0_pReal)
-       allocate(plasticState(phase)%previousDotState2(sizeDotState,NipcMyPhase),source=0.0_pReal)
-     endif
-     if (any(numerics_integrator == 4_pInt)) &
-       allocate(plasticState(phase)%RK4dotState      (sizeDotState,NipcMyPhase),source=0.0_pReal)
-     if (any(numerics_integrator == 5_pInt)) &
-       allocate(plasticState(phase)%RKCK45dotState (6,sizeDotState,NipcMyPhase),source=0.0_pReal)
+   call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0_pInt, &
+                                      1_pInt,0_pInt,0_pInt)
+   plasticState(p)%sizePostResults = sum(plastic_isotropic_sizePostResult(:,phase_plasticityInstance(p)))
 
 !--------------------------------------------------------------------------------------------------
 ! locally defined state aliases and initialization of state0 and aTolState
+   stt%flowstress  => plasticState(p)%state    (1,1:NipcMyPhase)
+   stt%flowstress  = prm%tau0
+   dot%flowstress  => plasticState(p)%dotState (1,1:NipcMyPhase)
+   plasticState(p)%aTolState(1)       =  prm%aTolFlowstress
 
-     state(instance)%flowstress             => plasticState(phase)%state    (1,1:NipcMyPhase)
-     dotState(instance)%flowstress          => plasticState(phase)%dotState (1,1:NipcMyPhase)
-     plasticState(phase)%state0(1,1:NipcMyPhase) = prm%tau0
-     plasticState(phase)%aTolState(1)       =  prm%aTolFlowstress
+   stt%accumulatedShear  => plasticState(p)%state    (2,1:NipcMyPhase)
+   dot%accumulatedShear  => plasticState(p)%dotState (2,1:NipcMyPhase)
+   plasticState(p)%aTolState(2)       =  prm%aTolShear
+   ! global alias
+   plasticState(p)%slipRate           => plasticState(p)%dotState(2:2,1:NipcMyPhase)
+   plasticState(p)%accumulatedSlip    => plasticState(p)%state   (2:2,1:NipcMyPhase)
    
-     state(instance)%accumulatedShear       => plasticState(phase)%state    (2,1:NipcMyPhase)
-     dotState(instance)%accumulatedShear    => plasticState(phase)%dotState (2,1:NipcMyPhase)
-     plasticState(phase)%state0 (2,1:NipcMyPhase) = 0.0_pReal
-     plasticState(phase)%aTolState(2)       =  prm%aTolShear
-     ! global alias
-     plasticState(phase)%slipRate           => plasticState(phase)%dotState(2:2,1:NipcMyPhase)
-     plasticState(phase)%accumulatedSlip    => plasticState(phase)%state   (2:2,1:NipcMyPhase)
+   plasticState(p)%state0 = plasticState(p)%state                                                   ! ToDo: this could be done centrally
+
+   end associate
 
-endif
  enddo
 
 end subroutine plastic_isotropic_init
@@ -251,309 +255,237 @@ end subroutine plastic_isotropic_init
 !--------------------------------------------------------------------------------------------------
 !> @brief calculates plastic velocity gradient and its tangent
 !--------------------------------------------------------------------------------------------------
-subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dTstar99,Tstar_v,ipc,ip,el)
+subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
+#ifdef DEBUG
  use debug, only: &
    debug_level, &
-   debug_constitutive, &
-   debug_levelBasic, &
+   debug_constitutive,&
    debug_levelExtensive, &
-   debug_levelSelective, &
-   debug_e, &
-   debug_i, &
-   debug_g
+   debug_levelSelective
+#endif
  use math, only: &
-   math_mul6x6, &
-   math_Mandel6to33, &
-   math_Plain3333to99, &
    math_deviatoric33, &
    math_mul33xx33
- use material, only: &
-   phasememberAt, &
-   material_phase, &
-   phase_plasticityInstance
 
  implicit none
- real(pReal), dimension(3,3), intent(out) :: &
+ real(pReal), dimension(3,3),     intent(out) :: &
    Lp                                                                                               !< plastic velocity gradient
- real(pReal), dimension(9,9), intent(out) :: &
-   dLp_dTstar99                                                                                     !< derivative of Lp with respect to 2nd Piola Kirchhoff stress
+ real(pReal), dimension(3,3,3,3), intent(out) :: &
+   dLp_dMp                                                                                          !< derivative of Lp with respect to the Mandel stress
 
- real(pReal), dimension(6),   intent(in) :: &
-   Tstar_v                                                                                          !< 2nd Piola Kirchhoff stress tensor in Mandel notation
+ real(pReal), dimension(3,3), intent(in) :: &
+   Mp                                                                                               !< Mandel stress
  integer(pInt),               intent(in) :: &
-   ipc, &                                                                                           !< component-ID of integration point
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
-
- type(tParameters), pointer :: prm
+   instance, &
+   of
 
  real(pReal), dimension(3,3) :: &
-   Tstar_dev_33                                                                                     !< deviatoric part of the 2nd Piola Kirchhoff stress tensor as 2nd order tensor
- real(pReal), dimension(3,3,3,3) :: &
-   dLp_dTstar_3333                                                                                  !< derivative of Lp with respect to Tstar as 4th order tensor
+   Mp_dev                                                                                           !< deviatoric part of the Mandel stress
  real(pReal) :: &
    gamma_dot, &                                                                                     !< strainrate
-   norm_Tstar_dev, &                                                                                !< euclidean norm of Tstar_dev
-   squarenorm_Tstar_dev                                                                             !< square of the euclidean norm of Tstar_dev
+   norm_Mp_dev, &                                                                                   !< norm of the deviatoric part of the Mandel stress
+   squarenorm_Mp_dev                                                                                !< square of the norm of the deviatoric part of the Mandel stress
  integer(pInt) :: &
-   instance, of, &
    k, l, m, n
 
- of = phasememberAt(ipc,ip,el)                                                                      ! phasememberAt should be tackled by material and be renamed to material_phasemember
- instance = phase_plasticityInstance(material_phase(ipc,ip,el))
- prm => param(instance)
+ associate(prm => param(instance), stt => state(instance))
  
- Tstar_dev_33 = math_deviatoric33(math_Mandel6to33(Tstar_v))                                        ! deviatoric part of 2nd Piola-Kirchhoff stress
- squarenorm_Tstar_dev = math_mul33xx33(Tstar_dev_33,Tstar_dev_33)
- norm_Tstar_dev = sqrt(squarenorm_Tstar_dev) 
+ Mp_dev = math_deviatoric33(Mp)
+ squarenorm_Mp_dev = math_mul33xx33(Mp_dev,Mp_dev)
+ norm_Mp_dev = sqrt(squarenorm_Mp_dev) 
 
- if (norm_Tstar_dev <= 0.0_pReal) then                                                              ! Tstar == 0 --> both Lp and dLp_dTstar are zero
-   Lp = 0.0_pReal
-   dLp_dTstar99 = 0.0_pReal
- else
-   gamma_dot = prm%gdot0 &
-             * ( sqrt(1.5_pReal) * norm_Tstar_dev / prm%fTaylor / state(instance)%flowstress(of) ) &
-             **prm%n
-
-   Lp = Tstar_dev_33/norm_Tstar_dev * gamma_dot/prm%fTaylor 
+ if (norm_Mp_dev > 0.0_pReal) then
+   gamma_dot = prm%gdot0 * (sqrt(1.5_pReal) * norm_Mp_dev/(prm%fTaylor*stt%flowstress(of))) **prm%n
 
+   Lp = Mp_dev/norm_Mp_dev * gamma_dot/prm%fTaylor 
+#ifdef DEBUG
    if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0_pInt &
-       .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
-              .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0_pInt)) then
-     write(6,'(a,i8,1x,i2,1x,i3)') '<< CONST isotropic >> at el ip g ',el,ip,ipc
+       .and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0_pInt)) then
      write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CONST isotropic >> Tstar (dev) / MPa', &
-                                      transpose(Tstar_dev_33(1:3,1:3))*1.0e-6_pReal
-     write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> norm Tstar / MPa', norm_Tstar_dev*1.0e-6_pReal
+                                      transpose(Mp_dev)*1.0e-6_pReal
+     write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> norm Tstar / MPa', norm_Mp_dev*1.0e-6_pReal
      write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', gamma_dot
    end if
-!--------------------------------------------------------------------------------------------------
-! Calculation of the tangent of Lp
+#endif
    forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
-     dLp_dTstar_3333(k,l,m,n) = (prm%n-1.0_pReal) * &
-                                      Tstar_dev_33(k,l)*Tstar_dev_33(m,n) / squarenorm_Tstar_dev
+     dLp_dMp(k,l,m,n) = (prm%n-1.0_pReal) * Mp_dev(k,l)*Mp_dev(m,n) / squarenorm_Mp_dev
    forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt) &
-     dLp_dTstar_3333(k,l,k,l) = dLp_dTstar_3333(k,l,k,l) + 1.0_pReal
+     dLp_dMp(k,l,k,l) = dLp_dMp(k,l,k,l) + 1.0_pReal
    forall (k=1_pInt:3_pInt,m=1_pInt:3_pInt) &
-     dLp_dTstar_3333(k,k,m,m) = dLp_dTstar_3333(k,k,m,m) - 1.0_pReal/3.0_pReal
-   dLp_dTstar99 = math_Plain3333to99(gamma_dot / prm%fTaylor * &
-                                      dLp_dTstar_3333 / norm_Tstar_dev)
+     dLp_dMp(k,k,m,m) = dLp_dMp(k,k,m,m) - 1.0_pReal/3.0_pReal
+   dLp_dMp = gamma_dot / prm%fTaylor * dLp_dMp / norm_Mp_dev
+ else
+   Lp = 0.0_pReal
+   dLp_dMp = 0.0_pReal
  end if
+ 
+ end associate
+
 end subroutine plastic_isotropic_LpAndItsTangent
 
+
 !--------------------------------------------------------------------------------------------------
 !> @brief calculates plastic velocity gradient and its tangent
+! ToDo: Rename Tstar to Mi?
 !--------------------------------------------------------------------------------------------------
-subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar_3333,Tstar_v,ipc,ip,el)
+subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of)
  use math, only: &
-   math_mul6x6, &
-   math_Mandel6to33, &
-   math_Plain3333to99, &
    math_spherical33, &
    math_mul33xx33
- use material, only: &
-   phasememberAt, &
-   material_phase, &
-   phase_plasticityInstance
 
  implicit none
  real(pReal), dimension(3,3), intent(out) :: &
-   Li                                                                                               !< plastic velocity gradient
+   Li                                                                                               !< inleastic velocity gradient
  real(pReal), dimension(3,3,3,3), intent(out)  :: &
-   dLi_dTstar_3333                                                                                  !< derivative of Li with respect to Tstar as 4th order tensor
- real(pReal), dimension(6),   intent(in) :: &
-   Tstar_v                                                                                          !< 2nd Piola Kirchhoff stress tensor in Mandel notation
- integer(pInt),               intent(in) :: &
-   ipc, &                                                                                           !< component-ID of integration point
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
+   dLi_dTstar                                                                                       !< derivative of Li with respect to the Mandel stress
  
- type(tParameters), pointer :: prm
+ real(pReal), dimension(3,3),   intent(in) :: &
+   Tstar                                                                                            !< Mandel stress ToDo: Mi?
+ integer(pInt),                 intent(in) :: &
+   instance, &
+   of
 
  real(pReal), dimension(3,3) :: &
-   Tstar_sph_33                                                                                     !< sphiatoric part of the 2nd Piola Kirchhoff stress tensor as 2nd order tensor
+   Tstar_sph                                                                                        !< sphiatoric part of the Mandel stress
  real(pReal) :: &
    gamma_dot, &                                                                                     !< strainrate
    norm_Tstar_sph, &                                                                                !< euclidean norm of Tstar_sph
    squarenorm_Tstar_sph                                                                             !< square of the euclidean norm of Tstar_sph
  integer(pInt) :: &
-   instance, of, &
    k, l, m, n
 
- of = phasememberAt(ipc,ip,el)                                                                      ! phasememberAt should be tackled by material and be renamed to material_phasemember
- instance = phase_plasticityInstance(material_phase(ipc,ip,el))
- prm => param(instance)
+ associate(prm => param(instance), stt => state(instance))
  
- Tstar_sph_33 = math_spherical33(math_Mandel6to33(Tstar_v))                                         ! spherical part of 2nd Piola-Kirchhoff stress
- squarenorm_Tstar_sph = math_mul33xx33(Tstar_sph_33,Tstar_sph_33)
+ Tstar_sph = math_spherical33(Tstar)
+ squarenorm_Tstar_sph = math_mul33xx33(Tstar_sph,Tstar_sph)
  norm_Tstar_sph = sqrt(squarenorm_Tstar_sph) 
 
- if (prm%dilatation .and. norm_Tstar_sph > 0.0_pReal) then                              ! Tstar == 0 or J2 plascitiy --> both Li and dLi_dTstar are zero
-   gamma_dot = prm%gdot0 &
-               * (sqrt(1.5_pReal) * norm_Tstar_sph / prm%fTaylor / state(instance)%flowstress(of) ) &
-               **prm%n
+ if (prm%dilatation .and. norm_Tstar_sph > 0.0_pReal) then                                          ! no stress or J2 plastitiy --> Li and its derivative are zero
+   gamma_dot = prm%gdot0 * (sqrt(1.5_pReal) * norm_Tstar_sph /(prm%fTaylor*stt%flowstress(of))) **prm%n
 
-   Li = Tstar_sph_33/norm_Tstar_sph * gamma_dot/prm%fTaylor
-
-   !--------------------------------------------------------------------------------------------------
-   ! Calculation of the tangent of Li
+   Li = Tstar_sph/norm_Tstar_sph * gamma_dot/prm%fTaylor
    forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
-     dLi_dTstar_3333(k,l,m,n) = (prm%n-1.0_pReal) * &
-                                      Tstar_sph_33(k,l)*Tstar_sph_33(m,n) / squarenorm_Tstar_sph
+     dLi_dTstar(k,l,m,n) = (prm%n-1.0_pReal) * Tstar_sph(k,l)*Tstar_sph(m,n) / squarenorm_Tstar_sph
    forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt) &
-     dLi_dTstar_3333(k,l,k,l) = dLi_dTstar_3333(k,l,k,l) + 1.0_pReal
+     dLi_dTstar(k,l,k,l) = dLi_dTstar(k,l,k,l) + 1.0_pReal
 
-   dLi_dTstar_3333 = gamma_dot / prm%fTaylor * &
-                                      dLi_dTstar_3333 / norm_Tstar_sph
+   dLi_dTstar = gamma_dot / prm%fTaylor * dLi_dTstar / norm_Tstar_sph
  else
-  Li = 0.0_pReal
-  dLi_dTstar_3333 = 0.0_pReal
+   Li = 0.0_pReal
+   dLi_dTstar = 0.0_pReal
  endif
+
+ end associate
+
  end subroutine plastic_isotropic_LiAndItsTangent
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief calculates the rate of change of microstructure
 !--------------------------------------------------------------------------------------------------
-subroutine plastic_isotropic_dotState(Tstar_v,ipc,ip,el)
+subroutine plastic_isotropic_dotState(Mp,instance,of)
  use prec, only: &
    dEq0
  use math, only: &
-   math_mul6x6
- use material, only: &
-   phasememberAt, &
-   material_phase, &
-   phase_plasticityInstance
+   math_mul33xx33, &
+   math_deviatoric33
 
  implicit none
- real(pReal), dimension(6), intent(in):: &
-   Tstar_v                                                                                          !< 2nd Piola Kirchhoff stress tensor in Mandel notation
- integer(pInt),             intent(in) :: &
-   ipc, &                                                                                           !< component-ID of integration point
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
- type(tParameters), pointer :: prm
- real(pReal), dimension(6) :: &
-   Tstar_dev_v                                                                                      !< deviatoric 2nd Piola Kirchhoff stress tensor in Mandel notation
+ real(pReal), dimension(3,3),  intent(in) :: &
+   Mp                                                                                               !< Mandel stress
+ integer(pInt),                intent(in) :: &
+   instance, &
+   of
+
  real(pReal) :: &
    gamma_dot, &                                                                                     !< strainrate
    hardening, &                                                                                     !< hardening coefficient
    saturation, &                                                                                    !< saturation flowstress
-   norm_Tstar_v                                                                                     !< euclidean norm of Tstar_dev
- integer(pInt) :: &
-   instance, &                                                                                      !< instance of my instance (unique number of my constitutive model)
-   of                                                                                               !< shortcut notation for offset position in state array
+   norm_Mp                                                                                          !< norm of the (deviatoric) Mandel stress
 
- of = phasememberAt(ipc,ip,el)                                                                      ! phasememberAt should be tackled by material and be renamed to material_phasemember
- instance = phase_plasticityInstance(material_phase(ipc,ip,el))
- prm => param(instance)
+ associate(prm => param(instance), stt => state(instance), dot => dotState(instance))
  
-!--------------------------------------------------------------------------------------------------
-! norm of (deviatoric) 2nd Piola-Kirchhoff stress
  if (prm%dilatation) then
-   norm_Tstar_v = sqrt(math_mul6x6(Tstar_v,Tstar_v))
+   norm_Mp = sqrt(math_mul33xx33(Mp,Mp))
  else
-   Tstar_dev_v(1:3) = Tstar_v(1:3) - sum(Tstar_v(1:3))/3.0_pReal
-   Tstar_dev_v(4:6) = Tstar_v(4:6)
-   norm_Tstar_v = sqrt(math_mul6x6(Tstar_dev_v,Tstar_dev_v))
- end if
-!--------------------------------------------------------------------------------------------------
-! strain rate 
- gamma_dot = prm%gdot0 * ( sqrt(1.5_pReal) * norm_Tstar_v & 
-            / &!-----------------------------------------------------------------------------------
-           (prm%fTaylor*state(instance)%flowstress(of) ))**prm%n
+   norm_Mp = sqrt(math_mul33xx33(math_deviatoric33(Mp),math_deviatoric33(Mp)))
+ endif
+ 
+ gamma_dot = prm%gdot0 * (sqrt(1.5_pReal) * norm_Mp /(prm%fTaylor*stt%flowstress(of))) **prm%n
  
-!--------------------------------------------------------------------------------------------------
-! hardening coefficient
  if (abs(gamma_dot) > 1e-12_pReal) then
    if (dEq0(prm%tausat_SinhFitA)) then
      saturation = prm%tausat
    else
      saturation = prm%tausat &
-                + asinh( (gamma_dot / prm%tausat_SinhFitA&
-                         )**(1.0_pReal / prm%tausat_SinhFitD)&
+                + asinh( (gamma_dot / prm%tausat_SinhFitA)**(1.0_pReal / prm%tausat_SinhFitD) &
                        )**(1.0_pReal / prm%tausat_SinhFitC) &
-                   / ( prm%tausat_SinhFitB &
-                       * (gamma_dot / prm%gdot0)**(1.0_pReal / prm%n) &
-                     )
+                   / prm%tausat_SinhFitB * (gamma_dot / prm%gdot0)**(1.0_pReal / prm%n)
    endif
    hardening = ( prm%h0 + prm%h0_slopeLnRate * log(gamma_dot) ) &
-               * abs( 1.0_pReal - state(instance)%flowstress(of)/saturation )**prm%a &
-               * sign(1.0_pReal, 1.0_pReal - state(instance)%flowstress(of)/saturation)
+               * abs( 1.0_pReal - stt%flowstress(of)/saturation )**prm%a &
+               * sign(1.0_pReal, 1.0_pReal - stt%flowstress(of)/saturation)
  else
    hardening = 0.0_pReal
  endif
 
- dotState(instance)%flowstress      (of) = hardening * gamma_dot
- dotState(instance)%accumulatedShear(of) =             gamma_dot
+ dot%flowstress      (of) = hardening * gamma_dot
+ dot%accumulatedShear(of) =             gamma_dot
+ 
+ end associate
 
 end subroutine plastic_isotropic_dotState
 
+
 !--------------------------------------------------------------------------------------------------
 !> @brief return array of constitutive results
 !--------------------------------------------------------------------------------------------------
-function plastic_isotropic_postResults(Tstar_v,ipc,ip,el)
+function plastic_isotropic_postResults(Mp,instance,of) result(postResults)
  use math, only: &
-   math_mul6x6
- use material, only: &
-   plasticState, &
-   material_phase, &
-   phasememberAt, &
-   phase_plasticityInstance
+   math_mul33xx33, &
+   math_deviatoric33
 
  implicit none
- real(pReal), dimension(6),  intent(in) :: &
-   Tstar_v                                                                                          !< 2nd Piola Kirchhoff stress tensor in Mandel notation
- integer(pInt),              intent(in) :: &
-   ipc, &                                                                                           !< component-ID of integration point
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
+ real(pReal), dimension(3,3),  intent(in) :: &
+   Mp                                                                                               !< Mandel stress
+ integer(pInt),                intent(in) :: &
+   instance, &
+   of
 
- type(tParameters), pointer :: prm
+ real(pReal), dimension(sum(plastic_isotropic_sizePostResult(:,instance))) :: &
+   postResults
 
- real(pReal), dimension(plasticState(material_phase(ipc,ip,el))%sizePostResults) :: &
-                                           plastic_isotropic_postResults
-
- real(pReal), dimension(6) :: &
-   Tstar_dev_v                                                                                      !< deviatoric 2nd Piola Kirchhoff stress tensor in Mandel notation
  real(pReal) :: &
-   norm_Tstar_v                                                                                     ! euclidean norm of Tstar_dev
+   norm_Mp                                                                                          !< norm of the Mandel stress
  integer(pInt) :: &
-   instance, &                                                                                      !< instance of my instance (unique number of my constitutive model)
-   of, &                                                                                            !< shortcut notation for offset position in state array
-   c, &
-   o
+   o,c
 
- of = phasememberAt(ipc,ip,el)                                                                      ! phasememberAt should be tackled by material and be renamed to material_phasemember
- instance = phase_plasticityInstance(material_phase(ipc,ip,el))
- prm => param(instance)
+ associate(prm => param(instance), stt => state(instance))
  
-!--------------------------------------------------------------------------------------------------
-! norm of (deviatoric) 2nd Piola-Kirchhoff stress
  if (prm%dilatation) then
-   norm_Tstar_v = sqrt(math_mul6x6(Tstar_v,Tstar_v))
+   norm_Mp = sqrt(math_mul33xx33(Mp,Mp))
  else
-   Tstar_dev_v(1:3) = Tstar_v(1:3) - sum(Tstar_v(1:3))/3.0_pReal
-   Tstar_dev_v(4:6) = Tstar_v(4:6)
-   norm_Tstar_v = sqrt(math_mul6x6(Tstar_dev_v,Tstar_dev_v))
- end if
+   norm_Mp = sqrt(math_mul33xx33(math_deviatoric33(Mp),math_deviatoric33(Mp)))
+ endif
  
  c = 0_pInt
- plastic_isotropic_postResults = 0.0_pReal
 
- outputsLoop: do o = 1_pInt,plastic_isotropic_Noutput(instance)
+ outputsLoop: do o = 1_pInt,size(prm%outputID)
    select case(prm%outputID(o))
+
      case (flowstress_ID)
-       plastic_isotropic_postResults(c+1_pInt) = state(instance)%flowstress(of)
+       postResults(c+1_pInt) = stt%flowstress(of)
        c = c + 1_pInt
      case (strainrate_ID)
-       plastic_isotropic_postResults(c+1_pInt) = &
-                prm%gdot0 * (            sqrt(1.5_pReal) * norm_Tstar_v & 
-             / &!----------------------------------------------------------------------------------
-              (prm%fTaylor * state(instance)%flowstress(of)) ) ** prm%n
+       postResults(c+1_pInt) = prm%gdot0 &
+                             * (sqrt(1.5_pReal) * norm_Mp /(prm%fTaylor * stt%flowstress(of)))**prm%n
        c = c + 1_pInt
+
    end select
  enddo outputsLoop
  
+ end associate
+
 end function plastic_isotropic_postResults
 
 

src/plastic_none.f90

@@ -1,7 +1,8 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for purely elastic material
+!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
+!> @brief Dummy plasticity for purely elastic material
 !--------------------------------------------------------------------------------------------------
 module plastic_none
 
@@ -13,7 +14,6 @@ module plastic_none
 
 contains
 
-
 !--------------------------------------------------------------------------------------------------
 !> @brief module initialization
 !> @details reads in material parameters, allocates arrays, and does sanity checks
@@ -32,52 +32,40 @@ subroutine plastic_none_init
    debug_levelBasic
  use IO, only: &
    IO_timeStamp
- use numerics, only: &
-   numerics_integrator
  use material, only: &
    phase_plasticity, &
+   material_allocatePlasticState, &
    PLASTICITY_NONE_label, &
+   PLASTICITY_NONE_ID, &
    material_phase, &
-   plasticState, &
-   PLASTICITY_none_ID
+   plasticState
 
  implicit none
-
  integer(pInt) :: &
-   maxNinstance, &
-   phase, &
-   NofMyPhase
+   Ninstance, &
+   p, &
+   NipcMyPhase
 
- write(6,'(/,a)')   ' <<<+-  constitutive_'//PLASTICITY_NONE_label//' init  -+>>>'
+ write(6,'(/,a)')   ' <<<+-  plastic_'//PLASTICITY_NONE_label//' init  -+>>>'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
 
- maxNinstance = int(count(phase_plasticity == PLASTICITY_none_ID),pInt)
+ Ninstance = int(count(phase_plasticity == PLASTICITY_NONE_ID),pInt)
  if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
-   write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
+   write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
 
- initializeInstances: do phase = 1_pInt, size(phase_plasticity)
-   if (phase_plasticity(phase) == PLASTICITY_none_ID) then
-   NofMyPhase=count(material_phase==phase)
+ do p = 1_pInt, size(phase_plasticity)
+   if (phase_plasticity(p) /= PLASTICITY_NONE_ID) cycle
 
-     allocate(plasticState(phase)%aTolState          (0_pInt))
-     allocate(plasticState(phase)%state0             (0_pInt,NofMyPhase))
-     allocate(plasticState(phase)%partionedState0    (0_pInt,NofMyPhase))
-     allocate(plasticState(phase)%subState0          (0_pInt,NofMyPhase))
-     allocate(plasticState(phase)%state              (0_pInt,NofMyPhase))
+!--------------------------------------------------------------------------------------------------
+! allocate state arrays
+   NipcMyPhase = count(material_phase == p)
 
-     allocate(plasticState(phase)%dotState           (0_pInt,NofMyPhase))
-     allocate(plasticState(phase)%deltaState         (0_pInt,NofMyPhase))
-     if (any(numerics_integrator == 1_pInt)) then
-       allocate(plasticState(phase)%previousDotState (0_pInt,NofMyPhase))
-       allocate(plasticState(phase)%previousDotState2(0_pInt,NofMyPhase))
-     endif
-     if (any(numerics_integrator == 4_pInt)) &
-       allocate(plasticState(phase)%RK4dotState      (0_pInt,NofMyPhase))
-     if (any(numerics_integrator == 5_pInt)) &
-       allocate(plasticState(phase)%RKCK45dotState (6,0_pInt,NofMyPhase))
-   endif
- enddo initializeInstances
+   call material_allocatePlasticState(p,NipcMyPhase,0_pInt,0_pInt,0_pInt, &
+                                      0_pInt,0_pInt,0_pInt)
+   plasticState(p)%sizePostResults = 0_pInt
+
+ enddo
 
 end subroutine plastic_none_init
 

src/plastic_phenopowerlaw.f90

@@ -2,12 +2,11 @@
 !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for phenomenological crystal plasticity formulation using a powerlaw
-!! fitting
+!> @brief  phenomenological crystal plasticity formulation using a powerlaw fitting
 !--------------------------------------------------------------------------------------------------
 module plastic_phenopowerlaw
  use prec, only: &
-   pReal,&
+   pReal, &
    pInt
 
  implicit none
@@ -24,12 +23,10 @@ module plastic_phenopowerlaw
      accumulatedshear_slip_ID, &
      shearrate_slip_ID, &
      resolvedstress_slip_ID, &
-     totalshear_ID, &
      resistance_twin_ID, &
      accumulatedshear_twin_ID, &
      shearrate_twin_ID, &
-     resolvedstress_twin_ID, &
-     totalvolfrac_twin_ID
+     resolvedstress_twin_ID
  end enum
 
  type, private :: tParameters
@@ -55,7 +52,7 @@ module plastic_phenopowerlaw
      xi_twin_0, &                                                                                   !< initial critical shear stress for twin
      xi_slip_sat, &                                                                                 !< maximum critical shear stress for slip
      nonSchmidCoeff, &
-     H_int, &                                                                                       !< per family hardening activity (optional) !ToDo: Better name!
+     H_int, &                                                                                       !< per family hardening activity (optional)
      gamma_twin_char                                                                                !< characteristic shear for twins
    real(pReal),                 allocatable, dimension(:,:) :: &
      interaction_SlipSlip, &                                                                        !< slip resistance from slip activity
@@ -80,15 +77,11 @@ module plastic_phenopowerlaw
  type(tParameters), dimension(:), allocatable, private :: param                                     !< containers of constitutive parameters (len Ninstance)
 
  type, private :: tPhenopowerlawState
-   real(pReal), pointer, dimension(:) :: &
-     sumGamma, &                                                                                    ! ToDo: why not make a dependent state?
-     sumF                                                                                           ! ToDo: why not make a dependent state?
    real(pReal), pointer, dimension(:,:) :: &
      xi_slip, &
      xi_twin, &
      gamma_slip, &
-     gamma_twin, &
-     whole
+     gamma_twin
  end type
 
  type(tPhenopowerlawState), allocatable, dimension(:), private :: &
@@ -101,6 +94,9 @@ module plastic_phenopowerlaw
    plastic_phenopowerlaw_dotState, &
    plastic_phenopowerlaw_postResults, &
    plastic_phenopowerlaw_results
+ private :: &
+   kinetics_slip, &
+   kinetics_twin
 
 contains
 
@@ -116,8 +112,7 @@ subroutine plastic_phenopowerlaw_init
    compiler_options
 #endif
  use prec, only: &
-   pStringLen, &
-   dEq0
+   pStringLen
  use debug, only: &
    debug_level, &
    debug_constitutive,&
@@ -125,7 +120,6 @@ subroutine plastic_phenopowerlaw_init
  use math, only: &
    math_expand
  use IO, only: &
-   IO_warning, &
    IO_error, &
    IO_timeStamp
  use material, only: &
@@ -154,22 +148,16 @@ subroutine plastic_phenopowerlaw_init
  real(pReal),            dimension(0), parameter :: emptyRealArray   = [real(pReal)::]
  character(len=65536),   dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
 
- type(tParameters) :: &
-   prm
- type(tPhenopowerlawState) :: &
-   stt, &
-   dot
-
  integer(kind(undefined_ID)) :: &
-   outputID                                                                                         !< ID of each post result output
+   outputID
 
  character(len=pStringLen) :: &
    structure = '',&
    extmsg = ''
  character(len=65536), dimension(:), allocatable :: &
-  outputs
+   outputs
 
- write(6,'(/,a)')   ' <<<+-  constitutive_'//PLASTICITY_PHENOPOWERLAW_label//' init  -+>>>'
+ write(6,'(/,a)')   ' <<<+-  plastic_'//PLASTICITY_PHENOPOWERLAW_label//' init  -+>>>'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
 
@@ -185,40 +173,41 @@ subroutine plastic_phenopowerlaw_init
  allocate(state(Ninstance))
  allocate(dotState(Ninstance))
 
- do p = 1_pInt, size(phase_plasticityInstance)
+ do p = 1_pInt, size(phase_plasticity)
    if (phase_plasticity(p) /= PLASTICITY_PHENOPOWERLAW_ID) cycle
    associate(prm => param(phase_plasticityInstance(p)), &
              dot => dotState(phase_plasticityInstance(p)), &
-             stt => state(phase_plasticityInstance(p)))
+             stt => state(phase_plasticityInstance(p)), &
+             config => config_phase(p))
 
-   structure          = config_phase(p)%getString('lattice_structure')
+   structure          = config%getString('lattice_structure')
 
 !--------------------------------------------------------------------------------------------------
 !  optional parameters that need to be defined
-   prm%twinB          = config_phase(p)%getFloat('twin_b',defaultVal=1.0_pReal)
-   prm%twinC          = config_phase(p)%getFloat('twin_c',defaultVal=0.0_pReal)
-   prm%twinD          = config_phase(p)%getFloat('twin_d',defaultVal=0.0_pReal)
-   prm%twinE          = config_phase(p)%getFloat('twin_e',defaultVal=0.0_pReal)
+   prm%twinB          = config%getFloat('twin_b',defaultVal=1.0_pReal)
+   prm%twinC          = config%getFloat('twin_c',defaultVal=0.0_pReal)
+   prm%twinD          = config%getFloat('twin_d',defaultVal=0.0_pReal)
+   prm%twinE          = config%getFloat('twin_e',defaultVal=0.0_pReal)
 
-   prm%aTolResistance = config_phase(p)%getFloat('atol_resistance',defaultVal=1.0_pReal)
-   prm%aTolShear      = config_phase(p)%getFloat('atol_shear',     defaultVal=1.0e-6_pReal)
-   prm%aTolTwinfrac   = config_phase(p)%getFloat('atol_twinfrac',  defaultVal=1.0e-6_pReal)
+   prm%aTolResistance = config%getFloat('atol_resistance',defaultVal=1.0_pReal)
+   prm%aTolShear      = config%getFloat('atol_shear',     defaultVal=1.0e-6_pReal)
+   prm%aTolTwinfrac   = config%getFloat('atol_twinfrac',  defaultVal=1.0e-6_pReal)
    
    ! sanity checks
-   if (prm%aTolResistance <= 0.0_pReal) extmsg = trim(extmsg)//'aTolresistance '
-   if (prm%aTolShear      <= 0.0_pReal) extmsg = trim(extmsg)//'aTolShear '
-   if (prm%aTolTwinfrac   <= 0.0_pReal) extmsg = trim(extmsg)//'atoltwinfrac '
+   if (prm%aTolResistance <= 0.0_pReal) extmsg = trim(extmsg)//' aTolresistance'
+   if (prm%aTolShear      <= 0.0_pReal) extmsg = trim(extmsg)//' aTolShear'
+   if (prm%aTolTwinfrac   <= 0.0_pReal) extmsg = trim(extmsg)//' atoltwinfrac'
 
 !--------------------------------------------------------------------------------------------------
 ! slip related parameters
-   prm%Nslip      = config_phase(p)%getInts('nslip',defaultVal=emptyIntArray)
+   prm%Nslip      = config%getInts('nslip',defaultVal=emptyIntArray)
    prm%totalNslip = sum(prm%Nslip)
    slipActive: if (prm%totalNslip > 0_pInt) then
      prm%Schmid_slip          = lattice_SchmidMatrix_slip(prm%Nslip,structure(1:3),&
-                                                          config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal))
+                                                          config%getFloat('c/a',defaultVal=0.0_pReal))
      if(structure=='bcc') then
-       prm%nonSchmidCoeff     = config_phase(p)%getFloats('nonschmid_coefficients',&
-                                                          defaultVal = emptyRealArray)
+       prm%nonSchmidCoeff     = config%getFloats('nonschmid_coefficients',&
+                                                 defaultVal = emptyRealArray)
        prm%nonSchmid_pos      = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,+1_pInt)
        prm%nonSchmid_neg      = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,-1_pInt)
      else
@@ -226,18 +215,18 @@ subroutine plastic_phenopowerlaw_init
        prm%nonSchmid_neg      = prm%Schmid_slip
      endif
      prm%interaction_SlipSlip = lattice_interaction_SlipSlip(prm%Nslip, &
-                                                             config_phase(p)%getFloats('interaction_slipslip'), &
+                                                             config%getFloats('interaction_slipslip'), &
                                                              structure(1:3))
 
-     prm%xi_slip_0            = config_phase(p)%getFloats('tau0_slip',   requiredShape=shape(prm%Nslip))
-     prm%xi_slip_sat          = config_phase(p)%getFloats('tausat_slip', requiredShape=shape(prm%Nslip))
-     prm%H_int                = config_phase(p)%getFloats('h_int',       requiredShape=shape(prm%Nslip), &
-                                                                         defaultVal=[(0.0_pReal,i=1_pInt,size(prm%Nslip))])
+     prm%xi_slip_0            = config%getFloats('tau0_slip',   requiredSize=size(prm%Nslip))
+     prm%xi_slip_sat          = config%getFloats('tausat_slip', requiredSize=size(prm%Nslip))
+     prm%H_int                = config%getFloats('h_int',       requiredSize=size(prm%Nslip), &
+                                                                defaultVal=[(0.0_pReal,i=1_pInt,size(prm%Nslip))])
  
-     prm%gdot0_slip           = config_phase(p)%getFloat('gdot0_slip')
-     prm%n_slip               = config_phase(p)%getFloat('n_slip')
-     prm%a_slip               = config_phase(p)%getFloat('a_slip')
-     prm%h0_SlipSlip          = config_phase(p)%getFloat('h0_slipslip')
+     prm%gdot0_slip           = config%getFloat('gdot0_slip')
+     prm%n_slip               = config%getFloat('n_slip')
+     prm%a_slip               = config%getFloat('a_slip')
+     prm%h0_SlipSlip          = config%getFloat('h0_slipslip')
 
      ! expand: family => system
      prm%xi_slip_0   = math_expand(prm%xi_slip_0,  prm%Nslip)
@@ -245,11 +234,11 @@ subroutine plastic_phenopowerlaw_init
      prm%H_int       = math_expand(prm%H_int,      prm%Nslip)
 
      ! sanity checks
-     if (prm%gdot0_slip <= 0.0_pReal)           extmsg = trim(extmsg)//'gdot0_slip '
-     if (dEq0(prm%a_slip))                      extmsg = trim(extmsg)//'a_slip '                              ! ToDo: negative values ok?
-     if (dEq0(prm%n_slip))                      extmsg = trim(extmsg)//'n_slip '                              ! ToDo: negative values ok?
-     if (any(prm%xi_slip_0   <= 0.0_pReal))     extmsg = trim(extmsg)//'xi_slip_0 '
-     if (any(prm%xi_slip_sat <  prm%xi_slip_0)) extmsg = trim(extmsg)//'xi_slip_sat '
+     if (prm%gdot0_slip      <= 0.0_pReal)      extmsg = trim(extmsg)//' gdot0_slip'
+     if (prm%a_slip          <= 0.0_pReal)      extmsg = trim(extmsg)//' a_slip'
+     if (prm%n_slip          <= 0.0_pReal)      extmsg = trim(extmsg)//' n_slip'
+     if (any(prm%xi_slip_0   <= 0.0_pReal))     extmsg = trim(extmsg)//' xi_slip_0'
+     if (any(prm%xi_slip_sat <  prm%xi_slip_0)) extmsg = trim(extmsg)//' xi_slip_sat'
    else slipActive
      allocate(prm%interaction_SlipSlip(0,0))
      allocate(prm%xi_slip_0(0))
@@ -257,47 +246,48 @@ subroutine plastic_phenopowerlaw_init
 
 !--------------------------------------------------------------------------------------------------
 ! twin related parameters
-   prm%Ntwin      = config_phase(p)%getInts('ntwin', defaultVal=emptyIntArray)
+   prm%Ntwin      = config%getInts('ntwin', defaultVal=emptyIntArray)
    prm%totalNtwin = sum(prm%Ntwin)
    twinActive: if (prm%totalNtwin > 0_pInt) then
      prm%Schmid_twin          = lattice_SchmidMatrix_twin(prm%Ntwin,structure(1:3),&
-                                                          config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal))
+                                                          config%getFloat('c/a',defaultVal=0.0_pReal))
      prm%interaction_TwinTwin = lattice_interaction_TwinTwin(prm%Ntwin,&
-                                                             config_phase(p)%getFloats('interaction_twintwin'), &
+                                                             config%getFloats('interaction_twintwin'), &
                                                              structure(1:3))
      prm%gamma_twin_char      = lattice_characteristicShear_twin(prm%Ntwin,structure(1:3),&
-                                                            config_phase(p)%getFloat('c/a'))
+                                                            config%getFloat('c/a'))
 
-     prm%xi_twin_0            = config_phase(p)%getFloats('tau0_twin',requiredShape=shape(prm%Ntwin))
+     prm%xi_twin_0            = config%getFloats('tau0_twin',requiredSize=size(prm%Ntwin))
 
-     prm%gdot0_twin           = config_phase(p)%getFloat('gdot0_twin')
-     prm%n_twin               = config_phase(p)%getFloat('n_twin')
-     prm%spr                  = config_phase(p)%getFloat('s_pr')
-     prm%h0_TwinTwin          = config_phase(p)%getFloat('h0_twintwin')
+     prm%gdot0_twin           = config%getFloat('gdot0_twin')
+     prm%n_twin               = config%getFloat('n_twin')
+     prm%spr                  = config%getFloat('s_pr')
+     prm%h0_TwinTwin          = config%getFloat('h0_twintwin')
 
      ! expand: family => system
      prm%xi_twin_0   = math_expand(prm%xi_twin_0,  prm%Ntwin)
 
      ! sanity checks
-     if (prm%gdot0_twin <= 0.0_pReal)  extmsg = trim(extmsg)//'gdot0_twin '
-     if (dEq0(prm%n_twin))             extmsg = trim(extmsg)//'n_twin '                                      ! ToDo: negative values ok?
+     if (prm%gdot0_twin <= 0.0_pReal)  extmsg = trim(extmsg)//' gdot0_twin'
+     if (prm%n_twin     <= 0.0_pReal)  extmsg = trim(extmsg)//' n_twin'
    else twinActive
      allocate(prm%interaction_TwinTwin(0,0))
      allocate(prm%xi_twin_0(0))
+     allocate(prm%gamma_twin_char(0))
    endif twinActive
 
 !--------------------------------------------------------------------------------------------------
 ! slip-twin related parameters
    slipAndTwinActive: if (prm%totalNslip > 0_pInt .and. prm%totalNtwin > 0_pInt) then
      prm%interaction_SlipTwin = lattice_interaction_SlipTwin(prm%Nslip,prm%Ntwin,&
-                                                             config_phase(p)%getFloats('interaction_sliptwin'), &
+                                                             config%getFloats('interaction_sliptwin'), &
                                                              structure(1:3))
      prm%interaction_TwinSlip = lattice_interaction_TwinSlip(prm%Ntwin,prm%Nslip,&
-                                                             config_phase(p)%getFloats('interaction_twinslip'), &
+                                                             config%getFloats('interaction_twinslip'), &
                                                              structure(1:3))
    else slipAndTwinActive
-     allocate(prm%interaction_SlipTwin(prm%totalNslip,prm%TotalNtwin))                                        ! at least one dimension is 0
-     allocate(prm%interaction_TwinSlip(prm%totalNtwin,prm%TotalNslip))                                        ! at least one dimension is 0
+     allocate(prm%interaction_SlipTwin(prm%totalNslip,prm%TotalNtwin))                              ! at least one dimension is 0
+     allocate(prm%interaction_TwinSlip(prm%totalNtwin,prm%TotalNslip))                              ! at least one dimension is 0
      prm%h0_TwinSlip = 0.0_pReal
    endif slipAndTwinActive
 
@@ -308,66 +298,59 @@ subroutine plastic_phenopowerlaw_init
 
 !--------------------------------------------------------------------------------------------------
 !  output pararameters
-   outputs = config_phase(p)%getStrings('(output)',defaultVal=emptyStringArray)
+   outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
    allocate(prm%outputID(0))
    do i=1_pInt, size(outputs)
      outputID = undefined_ID
      select case(outputs(i))
-        case ('resistance_slip')
-          outputID = merge(resistance_slip_ID,undefined_ID,prm%totalNslip>0_pInt)
-          outputSize = prm%totalNslip
-        case ('accumulatedshear_slip')
-          outputID = merge(accumulatedshear_slip_ID,undefined_ID,prm%totalNslip>0_pInt)
-          outputSize = prm%totalNslip
-        case ('shearrate_slip')
-          outputID = merge(shearrate_slip_ID,undefined_ID,prm%totalNslip>0_pInt)
-          outputSize = prm%totalNslip
-        case ('resolvedstress_slip')
-          outputID = merge(resolvedstress_slip_ID,undefined_ID,prm%totalNslip>0_pInt)
-          outputSize = prm%totalNslip
 
-        case ('resistance_twin')
-          outputID = merge(resistance_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
-          outputSize = prm%totalNtwin
-        case ('accumulatedshear_twin')
-          outputID = merge(accumulatedshear_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
-          outputSize = prm%totalNtwin
-        case ('shearrate_twin')
-          outputID = merge(shearrate_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
-          outputSize = prm%totalNtwin
-        case ('resolvedstress_twin')
-          outputID = merge(resolvedstress_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
-          outputSize = prm%totalNtwin
+       case ('resistance_slip')
+         outputID = merge(resistance_slip_ID,undefined_ID,prm%totalNslip>0_pInt)
+         outputSize = prm%totalNslip
+       case ('accumulatedshear_slip')
+         outputID = merge(accumulatedshear_slip_ID,undefined_ID,prm%totalNslip>0_pInt)
+         outputSize = prm%totalNslip
+       case ('shearrate_slip')
+         outputID = merge(shearrate_slip_ID,undefined_ID,prm%totalNslip>0_pInt)
+         outputSize = prm%totalNslip
+       case ('resolvedstress_slip')
+         outputID = merge(resolvedstress_slip_ID,undefined_ID,prm%totalNslip>0_pInt)
+         outputSize = prm%totalNslip
 
-        case ('totalshear')
-          outputID = merge(totalshear_ID,undefined_ID,prm%totalNslip>0_pInt)
-          outputSize = 1_pInt
-        case ('totalvolfrac_twin')
-          outputID = merge(totalvolfrac_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
-          outputSize = 1_pInt
-      end select
+       case ('resistance_twin')
+         outputID = merge(resistance_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
+         outputSize = prm%totalNtwin
+       case ('accumulatedshear_twin')
+         outputID = merge(accumulatedshear_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
+         outputSize = prm%totalNtwin
+       case ('shearrate_twin')
+         outputID = merge(shearrate_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
+         outputSize = prm%totalNtwin
+       case ('resolvedstress_twin')
+         outputID = merge(resolvedstress_twin_ID,undefined_ID,prm%totalNtwin>0_pInt)
+         outputSize = prm%totalNtwin
 
-      if (outputID /= undefined_ID) then
-        plastic_phenopowerlaw_output(i,phase_plasticityInstance(p)) = outputs(i)
-        plastic_phenopowerlaw_sizePostResult(i,phase_plasticityInstance(p)) = outputSize
-        prm%outputID = [prm%outputID , outputID]
-      endif
+     end select
 
-   end do
+     if (outputID /= undefined_ID) then
+       plastic_phenopowerlaw_output(i,phase_plasticityInstance(p)) = outputs(i)
+       plastic_phenopowerlaw_sizePostResult(i,phase_plasticityInstance(p)) = outputSize
+       prm%outputID = [prm%outputID, outputID]
+     endif
+
+   enddo
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-   NipcMyPhase = count(material_phase == p)                                                         ! number of IPCs containing my phase
-   sizeState = size(['tau_slip  ','gamma_slip']) * prm%TotalNslip &
-             + size(['tau_twin  ','gamma_twin']) * prm%TotalNtwin &
-             + size(['sum(gamma)','sum(f)    '])                                                    ! ToDo: only needed if either twin or slip active!
-   sizeDotState = sizeState
+   NipcMyPhase = count(material_phase == p)
+   sizeDotState = size(['tau_slip  ','gamma_slip']) * prm%TotalNslip &
+                + size(['tau_twin  ','gamma_twin']) * prm%TotalNtwin
+   sizeState = sizeDotState
 
    call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0_pInt, &
                                       prm%totalNslip,prm%totalNtwin,0_pInt)
    plasticState(p)%sizePostResults = sum(plastic_phenopowerlaw_sizePostResult(:,phase_plasticityInstance(p)))
 
-
 !--------------------------------------------------------------------------------------------------
 ! locally defined state aliases and initialization of state0 and aTolState
    startIndex = 1_pInt
@@ -384,18 +367,6 @@ subroutine plastic_phenopowerlaw_init
    dot%xi_twin => plasticState(p)%dotState(startIndex:endIndex,:)
    plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
 
-   startIndex = endIndex + 1_pInt
-   endIndex   = endIndex + 1_pInt
-   stt%sumGamma => plasticState(p)%state   (startIndex,:)
-   dot%sumGamma => plasticState(p)%dotState(startIndex,:)
-   plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolShear
-
-   startIndex = endIndex + 1_pInt
-   endIndex   = endIndex + 1_pInt
-   stt%sumF=>plasticState(p)%state   (startIndex,:)
-   dot%sumF=>plasticState(p)%dotState(startIndex,:)
-   plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolTwinFrac
-
    startIndex = endIndex + 1_pInt
    endIndex   = endIndex + prm%totalNslip
    stt%gamma_slip => plasticState(p)%state   (startIndex:endIndex,:)
@@ -411,10 +382,10 @@ subroutine plastic_phenopowerlaw_init
    dot%gamma_twin => plasticState(p)%dotState(startIndex:endIndex,:)
    plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolShear
 
-   plasticState(p)%state0 = plasticState(p)%state                                                 ! ToDo: this could be done centrally
-   dot%whole => plasticState(p)%dotState
+   plasticState(p)%state0 = plasticState(p)%state                                                   ! ToDo: this could be done centrally
 
    end associate
+
  enddo
 
 end subroutine plastic_phenopowerlaw_init
@@ -422,11 +393,13 @@ end subroutine plastic_phenopowerlaw_init
 
 !--------------------------------------------------------------------------------------------------
 !> @brief calculates plastic velocity gradient and its tangent
+!> @details asumme that deformation by dislocation glide affects twinned and untwinned volume 
+!  equally (Taylor assumption). Twinning happens only in untwinned volume (
 !--------------------------------------------------------------------------------------------------
-subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
+pure subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
 
  implicit none
- real(pReal), dimension(3,3), intent(out) :: &
+ real(pReal), dimension(3,3),     intent(out) :: &
    Lp                                                                                               !< plastic velocity gradient
  real(pReal), dimension(3,3,3,3), intent(out) :: &
    dLp_dMp                                                                                          !< derivative of Lp with respect to the Mandel stress
@@ -445,32 +418,29 @@ subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
  real(pReal), dimension(param(instance)%totalNtwin) :: &
    gdot_twin,dgdot_dtautwin
    
- type(tParameters)          :: prm
- type(tPhenopowerlawState)  :: stt
-
- associate(prm => param(instance), stt => state(instance))
-
  Lp = 0.0_pReal
  dLp_dMp = 0.0_pReal
  
- call kinetics_slip(prm,stt,of,Mp,gdot_slip_pos,gdot_slip_neg,dgdot_dtauslip_pos,dgdot_dtauslip_neg)
+ associate(prm => param(instance))
+ 
+ call kinetics_slip(Mp,instance,of,gdot_slip_pos,gdot_slip_neg,dgdot_dtauslip_pos,dgdot_dtauslip_neg)
  slipSystems: do i = 1_pInt, prm%totalNslip
-   Lp = Lp + (1.0_pReal-stt%sumF(of))*(gdot_slip_pos(i)+gdot_slip_neg(i))*prm%Schmid_slip(1:3,1:3,i)
+   Lp = Lp + (gdot_slip_pos(i)+gdot_slip_neg(i))*prm%Schmid_slip(1:3,1:3,i)
    forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
      dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
                       + dgdot_dtauslip_pos(i) * prm%Schmid_slip(k,l,i) * prm%nonSchmid_pos(m,n,i) &
                       + dgdot_dtauslip_neg(i) * prm%Schmid_slip(k,l,i) * prm%nonSchmid_neg(m,n,i)
  enddo slipSystems
 
- call kinetics_twin(prm,stt,of,Mp,gdot_twin,dgdot_dtautwin)
+ call kinetics_twin(Mp,instance,of,gdot_twin,dgdot_dtautwin)
  twinSystems: do i = 1_pInt, prm%totalNtwin
    Lp = Lp + gdot_twin(i)*prm%Schmid_twin(1:3,1:3,i)
    forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) &
      dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
                       + dgdot_dtautwin(i)*prm%Schmid_twin(k,l,i)*prm%Schmid_twin(m,n,i)
  enddo twinSystems
- end associate
  
+ end associate
 
 end subroutine plastic_phenopowerlaw_LpAndItsTangent
 
@@ -483,7 +453,7 @@ subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
  implicit none
  real(pReal), dimension(3,3),  intent(in) :: &
    Mp                                                                                               !< Mandel stress
- integer(pInt),              intent(in) :: &
+ integer(pInt),                intent(in) :: &
    instance, &
    of
 
@@ -491,47 +461,41 @@ subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
    i
  real(pReal) :: &
    c_SlipSlip,c_TwinSlip,c_TwinTwin, &
-   xi_slip_sat_offset
-
+   xi_slip_sat_offset,&
+   sumGamma,sumF
  real(pReal), dimension(param(instance)%totalNslip) :: &
    left_SlipSlip,right_SlipSlip, &
    gdot_slip_pos,gdot_slip_neg
 
- type(tParameters)         :: prm
- type(tPhenopowerlawState) :: dot,stt
-
  associate(prm => param(instance),  stt => state(instance),  dot => dotState(instance))
 
- dot%whole(:,of) = 0.0_pReal
+ sumGamma = sum(stt%gamma_slip(:,of))
+ sumF     = sum(stt%gamma_twin(:,of)/prm%gamma_twin_char)
 
 !--------------------------------------------------------------------------------------------------
 ! system-independent (nonlinear) prefactors to M_Xx (X influenced by x) matrices
- c_SlipSlip = prm%h0_slipslip * (1.0_pReal + prm%twinC*stt%sumF(of)** prm%twinB)
- c_TwinSlip = prm%h0_TwinSlip * stt%sumGamma(of)**prm%twinE
- c_TwinTwin = prm%h0_TwinTwin * stt%sumF(of)**prm%twinD
+ c_SlipSlip = prm%h0_slipslip * (1.0_pReal + prm%twinC*sumF** prm%twinB)
+ c_TwinSlip = prm%h0_TwinSlip * sumGamma**prm%twinE
+ c_TwinTwin = prm%h0_TwinTwin * sumF**prm%twinD
 
 !--------------------------------------------------------------------------------------------------
 !  calculate left and right vectors
  left_SlipSlip  = 1.0_pReal + prm%H_int
- xi_slip_sat_offset = prm%spr*sqrt(stt%sumF(of))
+ xi_slip_sat_offset = prm%spr*sqrt(sumF)
  right_SlipSlip = abs(1.0_pReal-stt%xi_slip(:,of) / (prm%xi_slip_sat+xi_slip_sat_offset)) **prm%a_slip &
                 * sign(1.0_pReal,1.0_pReal-stt%xi_slip(:,of) / (prm%xi_slip_sat+xi_slip_sat_offset))
 
 !--------------------------------------------------------------------------------------------------
 ! shear rates
- call kinetics_slip(prm,stt,of,Mp,gdot_slip_pos,gdot_slip_neg)
+ call kinetics_slip(Mp,instance,of,gdot_slip_pos,gdot_slip_neg)
  dot%gamma_slip(:,of) = abs(gdot_slip_pos+gdot_slip_neg)
- dot%sumGamma(of) = sum(dot%gamma_slip(:,of))
- call kinetics_twin(prm,stt,of,Mp,dot%gamma_twin(:,of))
- if (prm%totalNtwin > 0_pInt) dot%sumF(of) = merge(sum(dot%gamma_twin(:,of)/prm%gamma_twin_char), &
-                                                   0.0_pReal, &
-                                                   stt%sumF(of) < 0.98_pReal)
+ call kinetics_twin(Mp,instance,of,dot%gamma_twin(:,of))
 
 !--------------------------------------------------------------------------------------------------
 ! hardening
  hardeningSlip: do i = 1_pInt, prm%totalNslip
    dot%xi_slip(i,of) = dot_product(prm%interaction_SlipSlip(i,:),right_SlipSlip*dot%gamma_slip(:,of)) &
-                           * c_SlipSlip * left_SlipSlip(i) &
+                     * c_SlipSlip * left_SlipSlip(i) &
                      + dot_product(prm%interaction_SlipTwin(i,:),dot%gamma_twin(:,of))
  enddo hardeningSlip
 
@@ -546,39 +510,136 @@ end subroutine plastic_phenopowerlaw_dotState
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates shear rates on slip systems and derivatives with respect to resolved stress
-!> @details: Shear rates are calculated only optionally. NOTE: Against the common convention, the
-!> result (i.e. intent(out)) variables are the last to have the optional arguments at the end
+!> @brief return array of constitutive results
 !--------------------------------------------------------------------------------------------------
-pure subroutine kinetics_slip(prm,stt,of,Mp,gdot_slip_pos,gdot_slip_neg, &
-                           dgdot_dtau_slip_pos,dgdot_dtau_slip_neg)
- use prec, only: &
-  dNeq0
+function plastic_phenopowerlaw_postResults(Mp,instance,of) result(postResults)
  use math, only: &
    math_mul33xx33
 
  implicit none
- type(tParameters), intent(in) :: &
-   prm
- type(tPhenopowerlawState), intent(in) :: &
-   stt
- integer(pInt),     intent(in) :: &
+ real(pReal), dimension(3,3), intent(in) :: &
+   Mp                                                                                               !< Mandel stress
+ integer(pInt),               intent(in) :: &
+   instance, &
    of
- real(pReal), dimension(prm%totalNslip), intent(out) :: &
+
+ real(pReal), dimension(sum(plastic_phenopowerlaw_sizePostResult(:,instance))) :: &
+  postResults
+
+ integer(pInt) :: &
+   o,c,i
+ real(pReal), dimension(param(instance)%totalNslip) :: &
+   gdot_slip_pos,gdot_slip_neg
+
+ c = 0_pInt
+
+ associate(prm => param(instance), stt => state(instance))
+
+ outputsLoop: do o = 1_pInt,size(prm%outputID)
+   select case(prm%outputID(o))
+
+     case (resistance_slip_ID)
+       postResults(c+1_pInt:c+prm%totalNslip) = stt%xi_slip(1:prm%totalNslip,of)
+       c = c + prm%totalNslip
+     case (accumulatedshear_slip_ID)
+       postResults(c+1_pInt:c+prm%totalNslip) = stt%gamma_slip(1:prm%totalNslip,of)
+       c = c + prm%totalNslip
+     case (shearrate_slip_ID)
+       call kinetics_slip(Mp,instance,of,gdot_slip_pos,gdot_slip_neg)
+       postResults(c+1_pInt:c+prm%totalNslip) = gdot_slip_pos+gdot_slip_neg
+       c = c + prm%totalNslip
+     case (resolvedstress_slip_ID)
+       do i = 1_pInt, prm%totalNslip
+         postResults(c+i) = math_mul33xx33(Mp,prm%Schmid_slip(1:3,1:3,i))
+       enddo
+       c = c + prm%totalNslip
+
+     case (resistance_twin_ID)
+       postResults(c+1_pInt:c+prm%totalNtwin) = stt%xi_twin(1:prm%totalNtwin,of)
+       c = c + prm%totalNtwin
+     case (accumulatedshear_twin_ID)
+       postResults(c+1_pInt:c+prm%totalNtwin) = stt%gamma_twin(1:prm%totalNtwin,of)
+       c = c + prm%totalNtwin
+     case (shearrate_twin_ID)
+       call kinetics_twin(Mp,instance,of,postResults(c+1_pInt:c+prm%totalNtwin))
+       c = c + prm%totalNtwin
+     case (resolvedstress_twin_ID)
+       do i = 1_pInt, prm%totalNtwin
+         postResults(c+i) = math_mul33xx33(Mp,prm%Schmid_twin(1:3,1:3,i))
+       enddo
+       c = c + prm%totalNtwin
+
+   end select
+ enddo outputsLoop
+
+ end associate
+
+end function plastic_phenopowerlaw_postResults
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief writes results to HDF5 output file
+!--------------------------------------------------------------------------------------------------
+subroutine plastic_phenopowerlaw_results(instance,group)
+#if defined(PETSc) || defined(DAMASKHDF5)
+ use results
+
+ implicit none
+ integer(pInt), intent(in) :: instance
+ character(len=*) :: group
+ integer(pInt) :: o
+
+ associate(prm => param(instance), stt => state(instance))
+ outputsLoop: do o = 1_pInt,size(prm%outputID)
+   select case(prm%outputID(o))
+     case (resistance_slip_ID)
+       call results_writeVectorDataset(group,stt%xi_slip,'xi_slip','Pa')
+     case (accumulatedshear_slip_ID)
+       call results_writeVectorDataset(group,stt%gamma_slip,'gamma_slip','1/s')
+   end select
+ enddo outputsLoop
+ end associate
+#else
+ integer(pInt), intent(in) :: instance
+ character(len=*) :: group
+#endif
+end subroutine plastic_phenopowerlaw_results
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Shear rates on slip systems and their derivatives with respect to resolved stress
+!> @details Derivatives are calculated only optionally. 
+! NOTE: Against the common convention, the result (i.e. intent(out)) variables are the last to 
+! have the optional arguments at the end
+!--------------------------------------------------------------------------------------------------
+pure subroutine kinetics_slip(Mp,instance,of, &
+                              gdot_slip_pos,gdot_slip_neg,dgdot_dtau_slip_pos,dgdot_dtau_slip_neg)
+ use prec, only: &
+   dNeq0
+ use math, only: &
+   math_mul33xx33
+
+ implicit none
+ real(pReal), dimension(3,3),  intent(in) :: &
+   Mp                                                                                               !< Mandel stress
+ integer(pInt),                intent(in) :: &
+   instance, &
+   of
+   
+ real(pReal),                  intent(out), dimension(param(instance)%totalNslip) :: &
    gdot_slip_pos, &
    gdot_slip_neg
- real(pReal), dimension(prm%totalNslip), optional, intent(out) :: &
+ real(pReal),                  intent(out), optional, dimension(param(instance)%totalNslip) :: &
    dgdot_dtau_slip_pos, &
    dgdot_dtau_slip_neg
- real(pReal), dimension(3,3), intent(in) :: &
-   Mp
-
- real(pReal), dimension(prm%totalNslip) :: &
+ real(pReal), dimension(param(instance)%totalNslip) :: &
    tau_slip_pos, &
    tau_slip_neg
  integer(pInt) :: i
  logical       :: nonSchmidActive
 
+ associate(prm => param(instance), stt => state(instance))
+ 
  nonSchmidActive = size(prm%nonSchmidCoeff) > 0_pInt
 
  do i = 1_pInt, prm%totalNslip
@@ -615,45 +676,50 @@ pure subroutine kinetics_slip(prm,stt,of,Mp,gdot_slip_pos,gdot_slip_neg, &
      dgdot_dtau_slip_neg = 0.0_pReal
    end where
  endif
+ end associate
 
 end subroutine kinetics_slip
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates shear rates on twin systems and derivatives with respect to resolved stress
-!> @details: Shear rates are calculated only optionally. NOTE: Against the common convention, the
-!> result (i.e. intent(out)) variables are the last to have the optional arguments at the end
+!> @brief Shear rates on twin systems and their derivatives with respect to resolved stress.
+!  twinning is assumed to take place only in untwinned volume.
+!> @details Derivates are calculated only optionally.
+! NOTE: Against the common convention, the result (i.e. intent(out)) variables are the last to 
+! have the optional arguments at the end.
 !--------------------------------------------------------------------------------------------------
-pure subroutine kinetics_twin(prm,stt,of,Mp,gdot_twin,dgdot_dtau_twin)
+pure subroutine kinetics_twin(Mp,instance,of,&
+                              gdot_twin,dgdot_dtau_twin)
  use prec, only: &
   dNeq0
  use math, only: &
    math_mul33xx33
 
  implicit none
- type(tParameters), intent(in) :: &
-   prm
- type(tPhenopowerlawState), intent(in) :: &
-   stt
- integer(pInt),     intent(in) :: &
+ real(pReal), dimension(3,3),  intent(in) :: &
+   Mp                                                                                               !< Mandel stress
+ integer(pInt),                intent(in) :: &
+   instance, &
    of
- real(pReal), dimension(3,3), intent(in) :: &
-   Mp
- real(pReal), dimension(prm%totalNtwin), intent(out) :: &
+   
+ real(pReal), dimension(param(instance)%totalNtwin), intent(out) :: &
    gdot_twin
- real(pReal), dimension(prm%totalNtwin), optional, intent(out) :: &
+ real(pReal), dimension(param(instance)%totalNtwin), intent(out), optional :: &
    dgdot_dtau_twin
 
- real(pReal), dimension(prm%totalNtwin) :: &
+ real(pReal), dimension(param(instance)%totalNtwin) :: &
    tau_twin
  integer(pInt) :: i
  
+ associate(prm => param(instance), stt => state(instance))
+
  do i = 1_pInt, prm%totalNtwin
    tau_twin(i)  = math_mul33xx33(Mp,prm%Schmid_twin(1:3,1:3,i))
  enddo
  
  where(tau_twin > 0.0_pReal)
-   gdot_twin = (1.0_pReal-stt%sumF(of))*prm%gdot0_twin*(abs(tau_twin)/stt%xi_twin(:,of))**prm%n_twin
+   gdot_twin = (1.0_pReal-sum(stt%gamma_twin(:,of)/prm%gamma_twin_char)) &                          ! only twin in untwinned volume fraction
+             * prm%gdot0_twin*(abs(tau_twin)/stt%xi_twin(:,of))**prm%n_twin
  else where            
    gdot_twin = 0.0_pReal
  end where
@@ -666,112 +732,8 @@ pure subroutine kinetics_twin(prm,stt,of,Mp,gdot_twin,dgdot_dtau_twin)
    end where
  endif
  
+ end associate
+
 end subroutine kinetics_twin
 
-
-!--------------------------------------------------------------------------------------------------
-!> @brief return array of constitutive results
-!--------------------------------------------------------------------------------------------------
-function plastic_phenopowerlaw_postResults(Mp,instance,of) result(postResults)
- use math, only: &
-   math_mul33xx33
-
- implicit none
- real(pReal), dimension(3,3), intent(in) :: &
-   Mp                                                                                               !< Mandel stress
- integer(pInt),             intent(in) :: &
-   instance, &
-   of
-
- real(pReal), dimension(sum(plastic_phenopowerlaw_sizePostResult(:,instance))) :: &
-   postResults
-
- integer(pInt) :: &
-   o,c,i
- real(pReal), dimension(param(instance)%totalNslip) :: &
-   gdot_slip_pos,gdot_slip_neg
-
- type(tParameters)          :: prm
- type(tPhenopowerlawState)  :: stt
-
- associate( prm => param(instance), stt => state(instance))
-
- postResults = 0.0_pReal
- c = 0_pInt
-
- outputsLoop: do o = 1_pInt,size(prm%outputID)
-   select case(prm%outputID(o))
-
-     case (resistance_slip_ID)
-       postResults(c+1_pInt:c+prm%totalNslip) = stt%xi_slip(1:prm%totalNslip,of)
-       c = c + prm%totalNslip
-     case (accumulatedshear_slip_ID)
-       postResults(c+1_pInt:c+prm%totalNslip) = stt%gamma_slip(1:prm%totalNslip,of)
-       c = c + prm%totalNslip
-     case (shearrate_slip_ID)
-       call kinetics_slip(prm,stt,of,Mp,gdot_slip_pos,gdot_slip_neg)
-       postResults(c+1_pInt:c+prm%totalNslip) = gdot_slip_pos+gdot_slip_neg
-       c = c + prm%totalNslip
-     case (resolvedstress_slip_ID)
-       do i = 1_pInt, prm%totalNslip
-         postResults(c+i) = math_mul33xx33(Mp,prm%Schmid_slip(1:3,1:3,i))
-       enddo
-       c = c + prm%totalNslip
-
-     case (resistance_twin_ID)
-       postResults(c+1_pInt:c+prm%totalNtwin) = stt%xi_twin(1:prm%totalNtwin,of)
-       c = c + prm%totalNtwin
-     case (accumulatedshear_twin_ID)
-       postResults(c+1_pInt:c+prm%totalNtwin) = stt%gamma_twin(1:prm%totalNtwin,of)
-       c = c + prm%totalNtwin
-     case (shearrate_twin_ID)
-       call kinetics_twin(prm,stt,of,Mp,postResults(c+1_pInt:c+prm%totalNtwin))
-       c = c + prm%totalNtwin
-     case (resolvedstress_twin_ID)
-       do i = 1_pInt, prm%totalNtwin
-         postResults(c+i) = math_mul33xx33(Mp,prm%Schmid_twin(1:3,1:3,i))
-       enddo
-       c = c + prm%totalNtwin
-
-     case (totalshear_ID)
-       postResults(c+1_pInt) = stt%sumGamma(of)
-       c = c + 1_pInt
-     case (totalvolfrac_twin_ID)
-       postResults(c+1_pInt) = stt%sumF(of)
-       c = c + 1_pInt
-
-   end select
- enddo outputsLoop
- end associate
-
-end function plastic_phenopowerlaw_postResults
-
-!--------------------------------------------------------------------------------------------------
-!> @brief writes results to HDF5 output file
-!--------------------------------------------------------------------------------------------------
-subroutine plastic_phenopowerlaw_results(instance,group)
-#if defined(PETSc) || defined(DAMASKHDF5)
- use results
-
- implicit none
- integer(pInt), intent(in) :: instance
- character(len=*) :: group
- integer(pInt) :: o
-
- associate(prm => param(instance), stt => state(instance))
- outputsLoop: do o = 1_pInt,size(prm%outputID)
-   select case(prm%outputID(o))
-     case (resistance_slip_ID)
-       call results_writeVectorDataset(group,stt%xi_slip,'xi_slip','Pa')
-     case (accumulatedshear_slip_ID)
-       call results_writeVectorDataset(group,stt%gamma_slip,'gamma_slip','1/s')
-   end select
- enddo outputsLoop
- end associate
-#else
- integer(pInt), intent(in) :: instance
- character(len=*) :: group
-#endif
-end subroutine plastic_phenopowerlaw_results
-
 end module plastic_phenopowerlaw

src/porosity_none.f90

@@ -1,60 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for constant porosity
-!--------------------------------------------------------------------------------------------------
-module porosity_none
-
- implicit none
- private
- 
- public :: &
-   porosity_none_init
-
-contains
-
-!--------------------------------------------------------------------------------------------------
-!> @brief allocates all neccessary fields, reads information from material configuration file
-!--------------------------------------------------------------------------------------------------
-subroutine porosity_none_init()
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use prec, only: &
-   pReal, &
-   pInt 
- use IO, only: &
-   IO_timeStamp
- use material
- use config
- 
- implicit none
- integer(pInt) :: &
-   homog, &
-   NofMyHomog
-
- write(6,'(/,a)')   ' <<<+-  porosity_'//POROSITY_none_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
-
- initializeInstances: do homog = 1_pInt, material_Nhomogenization
-   
-   myhomog: if (porosity_type(homog) == POROSITY_none_ID) then
-     NofMyHomog = count(material_homog == homog)
-     porosityState(homog)%sizeState = 0_pInt
-     porosityState(homog)%sizePostResults = 0_pInt
-     allocate(porosityState(homog)%state0   (0_pInt,NofMyHomog), source=0.0_pReal)
-     allocate(porosityState(homog)%subState0(0_pInt,NofMyHomog), source=0.0_pReal)
-     allocate(porosityState(homog)%state    (0_pInt,NofMyHomog), source=0.0_pReal)
-     
-     deallocate(porosity(homog)%p)
-     allocate  (porosity(homog)%p(1), source=porosity_initialPhi(homog))
-     
-   endif myhomog
- enddo initializeInstances
-
-
-end subroutine porosity_none_init
-
-end module porosity_none

src/porosity_phasefield.f90

@@ -1,448 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for phase field modelling of pore nucleation and growth
-!> @details phase field model for pore nucleation and growth based on vacancy clustering
-!--------------------------------------------------------------------------------------------------
-module porosity_phasefield
- use prec, only: &
-   pReal, &
-   pInt
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   porosity_phasefield_sizePostResults                                                           !< cumulative size of post results
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public :: &
-   porosity_phasefield_sizePostResult                                                            !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public :: &
-   porosity_phasefield_output                                                                    !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public :: &
-   porosity_phasefield_Noutput                                                                   !< number of outputs per instance of this porosity 
-
- enum, bind(c) 
-   enumerator :: undefined_ID, &
-                 porosity_ID
- end enum
- integer(kind(undefined_ID)),         dimension(:,:),         allocatable,          private :: & 
-   porosity_phasefield_outputID                                                                  !< ID of each post result output
-
-
- public :: &
-   porosity_phasefield_init, &
-   porosity_phasefield_getFormationEnergy, &
-   porosity_phasefield_getSurfaceEnergy, &
-   porosity_phasefield_getSourceAndItsTangent, &
-   porosity_phasefield_getDiffusion33, &
-   porosity_phasefield_getMobility, &
-   porosity_phasefield_putPorosity, &
-   porosity_phasefield_postResults
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine porosity_phasefield_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use material, only: &
-   porosity_type, &
-   porosity_typeInstance, &
-   homogenization_Noutput, &
-   POROSITY_phasefield_label, &
-   POROSITY_phasefield_ID, &
-   material_homog, & 
-   mappingHomogenization, & 
-   porosityState, &
-   porosityMapping, &
-   porosity, &
-   porosity_initialPhi
- use config, only: &
-   material_partHomogenization, &
-   material_partPhase
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o
- integer(pInt) :: sizeState
- integer(pInt) :: NofMyHomog   
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  porosity_'//POROSITY_phasefield_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
- 
- maxNinstance = int(count(porosity_type == POROSITY_phasefield_ID),pInt)
- if (maxNinstance == 0_pInt) return
- 
- allocate(porosity_phasefield_sizePostResults(maxNinstance),                               source=0_pInt)
- allocate(porosity_phasefield_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
- allocate(porosity_phasefield_output         (maxval(homogenization_Noutput),maxNinstance))
-          porosity_phasefield_output = ''
- allocate(porosity_phasefield_outputID       (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
- allocate(porosity_phasefield_Noutput        (maxNinstance),                               source=0_pInt) 
-
- rewind(fileUnit)
- section = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingHomog: do while (trim(line) /= IO_EOF)                                                       ! read through sections of homog part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next homog section
-     section = section + 1_pInt                                                                     ! advance homog section counter
-     cycle                                                                                          ! skip to next line
-   endif
-
-   if (section > 0_pInt ) then; if (porosity_type(section) == POROSITY_phasefield_ID) then          ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-
-     instance = porosity_typeInstance(section)                                                      ! which instance of my porosity is present homog
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('(output)')
-         select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
-           case ('porosity')
-             porosity_phasefield_Noutput(instance) = porosity_phasefield_Noutput(instance) + 1_pInt
-             porosity_phasefield_outputID(porosity_phasefield_Noutput(instance),instance) = porosity_ID
-             porosity_phasefield_output(porosity_phasefield_Noutput(instance),instance) = &
-                                                       IO_lc(IO_stringValue(line,chunkPos,2_pInt))
-          end select
-
-     end select
-   endif; endif
- enddo parsingHomog
- 
- initializeInstances: do section = 1_pInt, size(porosity_type)
-   if (porosity_type(section) == POROSITY_phasefield_ID) then
-     NofMyHomog=count(material_homog==section)
-     instance = porosity_typeInstance(section)
-
-!--------------------------------------------------------------------------------------------------
-!  Determine size of postResults array
-     outputsLoop: do o = 1_pInt,porosity_phasefield_Noutput(instance)
-       select case(porosity_phasefield_outputID(o,instance))
-         case(porosity_ID)
-           mySize = 1_pInt
-       end select
- 
-       if (mySize > 0_pInt) then  ! any meaningful output found
-          porosity_phasefield_sizePostResult(o,instance) = mySize
-          porosity_phasefield_sizePostResults(instance)  = porosity_phasefield_sizePostResults(instance) + mySize
-       endif
-     enddo outputsLoop
-
-! allocate state arrays
-     sizeState = 0_pInt
-     porosityState(section)%sizeState = sizeState
-     porosityState(section)%sizePostResults = porosity_phasefield_sizePostResults(instance)
-     allocate(porosityState(section)%state0   (sizeState,NofMyHomog))
-     allocate(porosityState(section)%subState0(sizeState,NofMyHomog))
-     allocate(porosityState(section)%state    (sizeState,NofMyHomog))
-
-     nullify(porosityMapping(section)%p)
-     porosityMapping(section)%p => mappingHomogenization(1,:,:)
-     deallocate(porosity(section)%p)
-     allocate(porosity(section)%p(NofMyHomog), source=porosity_initialPhi(section))
-     
-   endif
- 
- enddo initializeInstances
-end subroutine porosity_phasefield_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized vacancy formation energy
-!--------------------------------------------------------------------------------------------------
-function porosity_phasefield_getFormationEnergy(ip,el)
- use lattice, only: &
-   lattice_vacancyFormationEnergy, &
-   lattice_vacancyVol
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase
- use mesh, only: &
-   mesh_element
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal) :: &
-   porosity_phasefield_getFormationEnergy
- integer(pInt) :: &
-   grain
-  
- porosity_phasefield_getFormationEnergy = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mesh_element(3,el))
-   porosity_phasefield_getFormationEnergy = porosity_phasefield_getFormationEnergy + &
-    lattice_vacancyFormationEnergy(material_phase(grain,ip,el))/ &
-    lattice_vacancyVol(material_phase(grain,ip,el))
- enddo
-
- porosity_phasefield_getFormationEnergy = &
-   porosity_phasefield_getFormationEnergy/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
- 
-end function porosity_phasefield_getFormationEnergy
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized pore surface energy (normalized by characteristic length)
-!--------------------------------------------------------------------------------------------------
-function porosity_phasefield_getSurfaceEnergy(ip,el)
- use lattice, only: &
-   lattice_vacancySurfaceEnergy
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase
- use mesh, only: &
-   mesh_element
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal) :: &
-   porosity_phasefield_getSurfaceEnergy
- integer(pInt) :: &
-   grain
-  
- porosity_phasefield_getSurfaceEnergy = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mesh_element(3,el))
-   porosity_phasefield_getSurfaceEnergy = porosity_phasefield_getSurfaceEnergy + &
-    lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
- enddo
-
- porosity_phasefield_getSurfaceEnergy = &
-   porosity_phasefield_getSurfaceEnergy/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
- 
-end function porosity_phasefield_getSurfaceEnergy
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief  calculates homogenized local driving force for pore nucleation and growth  
-!--------------------------------------------------------------------------------------------------
-subroutine porosity_phasefield_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el)
- use math, only : &
-   math_mul33x33, &
-   math_mul66x6, &
-   math_Mandel33to6, &
-   math_transpose33, &
-   math_I3
- use material, only: &
-   homogenization_Ngrains, &
-   material_homog, &
-   material_phase, &
-   phase_NstiffnessDegradations, &
-   phase_stiffnessDegradation, &
-   vacancyConc, &
-   vacancyfluxMapping, &
-   damage, &
-   damageMapping, &
-   STIFFNESS_DEGRADATION_damage_ID
- use crystallite, only: &
-   crystallite_Fe
- use constitutive, only: &
-   constitutive_homogenizedC  
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in) :: &
-   phi
- integer(pInt) :: &
-   phase, &
-   grain, &
-   homog, &
-   mech
- real(pReal) :: &
-   phiDot, dPhiDot_dPhi, Cv, W_e, strain(6), C(6,6)  
-
- homog = material_homog(ip,el)
- Cv = vacancyConc(homog)%p(vacancyfluxMapping(homog)%p(ip,el))
-
- W_e = 0.0_pReal
- do grain = 1, homogenization_Ngrains(homog)
-   phase = material_phase(grain,ip,el)
-   strain = math_Mandel33to6(math_mul33x33(math_transpose33(crystallite_Fe(1:3,1:3,grain,ip,el)), &
-                                           crystallite_Fe(1:3,1:3,grain,ip,el)) - math_I3)/2.0_pReal
-   C = constitutive_homogenizedC(grain,ip,el)
-   do mech = 1_pInt, phase_NstiffnessDegradations(phase)
-     select case(phase_stiffnessDegradation(mech,phase))
-       case (STIFFNESS_DEGRADATION_damage_ID)
-         C = damage(homog)%p(damageMapping(homog)%p(ip,el))* &
-             damage(homog)%p(damageMapping(homog)%p(ip,el))* &
-             C                                        
-     
-     end select
-   enddo                                                 
-   W_e = W_e + sum(abs(strain*math_mul66x6(C,strain)))
- enddo
- W_e = W_e/real(homogenization_Ngrains(homog),pReal)
- 
- phiDot = 2.0_pReal*(1.0_pReal - phi)*(1.0_pReal - Cv)*(1.0_pReal - Cv) - &
-          2.0_pReal*phi*(W_e + Cv*porosity_phasefield_getFormationEnergy(ip,el))/ &
-                                  porosity_phasefield_getSurfaceEnergy  (ip,el)
- dPhiDot_dPhi = - 2.0_pReal*(1.0_pReal - Cv)*(1.0_pReal - Cv) &
-                - 2.0_pReal*(W_e + Cv*porosity_phasefield_getFormationEnergy(ip,el))/ &
-                                      porosity_phasefield_getSurfaceEnergy  (ip,el)
-
-end subroutine porosity_phasefield_getSourceAndItsTangent
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized nonlocal diffusion tensor in reference configuration
-!--------------------------------------------------------------------------------------------------
-function porosity_phasefield_getDiffusion33(ip,el)
- use lattice, only: &
-   lattice_PorosityDiffusion33
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase, &
-   mappingHomogenization
- use crystallite, only: &
-   crystallite_push33ToRef
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), dimension(3,3) :: &
-   porosity_phasefield_getDiffusion33
- integer(pInt) :: &
-   homog, &
-   grain
-   
- homog  = mappingHomogenization(2,ip,el)
- porosity_phasefield_getDiffusion33 = 0.0_pReal  
- do grain = 1, homogenization_Ngrains(homog)
-   porosity_phasefield_getDiffusion33 = porosity_phasefield_getDiffusion33 + &
-     crystallite_push33ToRef(grain,ip,el,lattice_PorosityDiffusion33(1:3,1:3,material_phase(grain,ip,el)))
- enddo
-
- porosity_phasefield_getDiffusion33 = &
-   porosity_phasefield_getDiffusion33/real(homogenization_Ngrains(homog),pReal)
- 
-end function porosity_phasefield_getDiffusion33
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief Returns homogenized phase field mobility 
-!--------------------------------------------------------------------------------------------------
-real(pReal) function porosity_phasefield_getMobility(ip,el)
- use mesh, only: &
-   mesh_element
- use lattice, only: &
-   lattice_PorosityMobility
- use material, only: &
-   material_phase, &
-   homogenization_Ngrains
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- integer(pInt) :: &
-   ipc
- 
- porosity_phasefield_getMobility = 0.0_pReal
-                                                
- do ipc = 1, homogenization_Ngrains(mesh_element(3,el))
-   porosity_phasefield_getMobility = porosity_phasefield_getMobility &
-                                   + lattice_PorosityMobility(material_phase(ipc,ip,el))
- enddo
-
- porosity_phasefield_getMobility = &
-   porosity_phasefield_getMobility/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
-
-end function porosity_phasefield_getMobility
-
-!--------------------------------------------------------------------------------------------------
-!> @brief updates porosity with solution from phasefield PDE
-!--------------------------------------------------------------------------------------------------
-subroutine porosity_phasefield_putPorosity(phi,ip,el)
- use material, only: &
-   material_homog, &
-   porosityMapping, &
-   porosity
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in) :: &
-   phi
- integer(pInt) :: &
-   homog, &
-   offset
- 
- homog  = material_homog(ip,el)
- offset = porosityMapping(homog)%p(ip,el)
- porosity(homog)%p(offset) = phi
-
-end subroutine porosity_phasefield_putPorosity
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief return array of porosity results
-!--------------------------------------------------------------------------------------------------
-function porosity_phasefield_postResults(ip,el)
- use material, only: &
-   mappingHomogenization, &
-   porosity_typeInstance, &
-   porosity
-
- implicit none
- integer(pInt),              intent(in) :: &
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
- real(pReal), dimension(porosity_phasefield_sizePostResults(porosity_typeInstance(mappingHomogenization(2,ip,el)))) :: &
-   porosity_phasefield_postResults
-
- integer(pInt) :: &
-   instance, homog, offset, o, c
-   
- homog     = mappingHomogenization(2,ip,el)
- offset    = mappingHomogenization(1,ip,el)
- instance  = porosity_typeInstance(homog)
-
- c = 0_pInt
- porosity_phasefield_postResults = 0.0_pReal
-
- do o = 1_pInt,porosity_phasefield_Noutput(instance)
-    select case(porosity_phasefield_outputID(o,instance))
- 
-      case (porosity_ID)
-        porosity_phasefield_postResults(c+1_pInt) = porosity(homog)%p(offset)
-        c = c + 1
-    end select
- enddo
-end function porosity_phasefield_postResults
-
-end module porosity_phasefield

src/source_damage_isoBrittle.f90

@@ -246,10 +246,7 @@ subroutine source_damage_isoBrittle_deltaState(C, Fe, ipc, ip, el)
    sourceState, &
    material_homog, &
    phase_NstiffnessDegradations, &
-   phase_stiffnessDegradation, &
-   porosity, &
-   porosityMapping, &  
-   STIFFNESS_DEGRADATION_porosity_ID
+   phase_stiffnessDegradation
  use math, only : &
    math_mul33x33, &
    math_mul66x6, &
@@ -280,14 +277,6 @@ subroutine source_damage_isoBrittle_deltaState(C, Fe, ipc, ip, el)
  sourceOffset = source_damage_isoBrittle_offset(phase)
 
  stiffness = C                                            
- do mech = 1_pInt, phase_NstiffnessDegradations(phase)
-   select case(phase_stiffnessDegradation(mech,phase))
-     case (STIFFNESS_DEGRADATION_porosity_ID)
-       stiffness = porosity(material_homog(ip,el))%p(porosityMapping(material_homog(ip,el))%p(ip,el))* &
-                   porosity(material_homog(ip,el))%p(porosityMapping(material_homog(ip,el))%p(ip,el))* &
-                   stiffness 
-   end select
- enddo                                                 
  strain = 0.5_pReal*math_Mandel33to6(math_mul33x33(math_transpose33(Fe),Fe)-math_I3)
 
  strainenergy = 2.0_pReal*sum(strain*math_mul66x6(stiffness,strain))/ &

src/source_vacancy_irradiation.f90

@@ -1,248 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for vacancy generation due to irradiation
-!> @details to be done
-!--------------------------------------------------------------------------------------------------
-module source_vacancy_irradiation
- use prec, only: &
-   pReal, &
-   pInt
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   source_vacancy_irradiation_sizePostResults, &                                                        !< cumulative size of post results
-   source_vacancy_irradiation_offset, &                                                                 !< which source is my current damage mechanism?
-   source_vacancy_irradiation_instance                                                                  !< instance of damage source mechanism
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public :: &
-   source_vacancy_irradiation_sizePostResult                                                            !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public :: &
-   source_vacancy_irradiation_output                                                                    !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public :: &
-   source_vacancy_irradiation_Noutput                                                                   !< number of outputs per instance of this damage 
-
- real(pReal),                         dimension(:),           allocatable,        private :: &
-   source_vacancy_irradiation_cascadeProb, &
-   source_vacancy_irradiation_cascadeVolume
-
- public :: &
-   source_vacancy_irradiation_init, &
-   source_vacancy_irradiation_deltaState, &
-   source_vacancy_irradiation_getRateAndItsTangent
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine source_vacancy_irradiation_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use debug, only: &
-   debug_level,&
-   debug_constitutive,&
-   debug_levelBasic
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use material, only: &
-   phase_source, &
-   phase_Nsources, &
-   phase_Noutput, &
-   SOURCE_vacancy_irradiation_label, &
-   SOURCE_vacancy_irradiation_ID, &
-   material_phase, &  
-   sourceState
- use config, only: &
-   material_Nphase, &
-   MATERIAL_partPhase
- use numerics,only: &
-   numerics_integrator
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,phase,instance,source,sourceOffset
- integer(pInt) :: sizeState, sizeDotState, sizeDeltaState
- integer(pInt) :: NofMyPhase   
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  source_'//SOURCE_vacancy_irradiation_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
- 
- maxNinstance = int(count(phase_source == SOURCE_vacancy_irradiation_ID),pInt)
- if (maxNinstance == 0_pInt) return
- if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
-   write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
- 
- allocate(source_vacancy_irradiation_offset(material_Nphase), source=0_pInt)
- allocate(source_vacancy_irradiation_instance(material_Nphase), source=0_pInt)
- do phase = 1, material_Nphase
-   source_vacancy_irradiation_instance(phase) = count(phase_source(:,1:phase) == source_vacancy_irradiation_ID)
-   do source = 1, phase_Nsources(phase)
-     if (phase_source(source,phase) == source_vacancy_irradiation_ID) &
-       source_vacancy_irradiation_offset(phase) = source
-   enddo    
- enddo
-   
- allocate(source_vacancy_irradiation_sizePostResults(maxNinstance),                     source=0_pInt)
- allocate(source_vacancy_irradiation_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
- allocate(source_vacancy_irradiation_output(maxval(phase_Noutput),maxNinstance))
-          source_vacancy_irradiation_output = ''
- allocate(source_vacancy_irradiation_Noutput(maxNinstance),                             source=0_pInt) 
- allocate(source_vacancy_irradiation_cascadeProb(maxNinstance),                         source=0.0_pReal) 
- allocate(source_vacancy_irradiation_cascadeVolume(maxNinstance),                       source=0.0_pReal) 
-
- rewind(fileUnit)
- phase = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase)         ! wind forward to <phase>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingFile: do while (trim(line) /= IO_EOF)                                                       ! read through sections of phase part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next phase section
-     phase = phase + 1_pInt                                                                         ! advance phase section counter
-     cycle                                                                                          ! skip to next line
-   endif
-
-   if (phase > 0_pInt ) then; if (any(phase_source(:,phase) == SOURCE_vacancy_irradiation_ID)) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-
-     instance = source_vacancy_irradiation_instance(phase)                                          ! which instance of my vacancy is present phase
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('irradiation_cascadeprobability')
-         source_vacancy_irradiation_cascadeProb(instance) = IO_floatValue(line,chunkPos,2_pInt)
-
-       case ('irradiation_cascadevolume')
-         source_vacancy_irradiation_cascadeVolume(instance) = IO_floatValue(line,chunkPos,2_pInt)
-
-     end select
-   endif; endif
- enddo parsingFile
- 
- initializeInstances: do phase = 1_pInt, material_Nphase
-   if (any(phase_source(:,phase) == SOURCE_vacancy_irradiation_ID)) then
-     NofMyPhase=count(material_phase==phase)
-     instance = source_vacancy_irradiation_instance(phase)
-     sourceOffset = source_vacancy_irradiation_offset(phase)
-
-     sizeDotState              =   2_pInt
-     sizeDeltaState            =   2_pInt
-     sizeState                 =   2_pInt
-     sourceState(phase)%p(sourceOffset)%sizeState =       sizeState
-     sourceState(phase)%p(sourceOffset)%sizeDotState =    sizeDotState
-     sourceState(phase)%p(sourceOffset)%sizeDeltaState =  sizeDeltaState
-     sourceState(phase)%p(sourceOffset)%sizePostResults = source_vacancy_irradiation_sizePostResults(instance)
-     allocate(sourceState(phase)%p(sourceOffset)%aTolState           (sizeState),                source=0.1_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%state0              (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%partionedState0     (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%subState0           (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%state               (sizeState,NofMyPhase),     source=0.0_pReal)
-
-     allocate(sourceState(phase)%p(sourceOffset)%dotState            (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%deltaState        (sizeDeltaState,NofMyPhase),  source=0.0_pReal)
-     if (any(numerics_integrator == 1_pInt)) then
-       allocate(sourceState(phase)%p(sourceOffset)%previousDotState  (sizeDotState,NofMyPhase),  source=0.0_pReal)
-       allocate(sourceState(phase)%p(sourceOffset)%previousDotState2 (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     endif
-     if (any(numerics_integrator == 4_pInt)) &
-       allocate(sourceState(phase)%p(sourceOffset)%RK4dotState       (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     if (any(numerics_integrator == 5_pInt)) &
-       allocate(sourceState(phase)%p(sourceOffset)%RKCK45dotState    (6,sizeDotState,NofMyPhase),source=0.0_pReal)      
-
-   endif
- 
- enddo initializeInstances
-end subroutine source_vacancy_irradiation_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief calculates derived quantities from state
-!--------------------------------------------------------------------------------------------------
-subroutine source_vacancy_irradiation_deltaState(ipc, ip, el)
- use material, only: &
-   phaseAt, phasememberAt, &
-   sourceState
-
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< component-ID of integration point
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
- integer(pInt) :: &
-   phase, constituent, sourceOffset
- real(pReal) :: &
-   randNo   
-
- phase       = phaseAt(ipc,ip,el)
- constituent = phasememberAt(ipc,ip,el)
- sourceOffset = source_vacancy_irradiation_offset(phase)
-
- call random_number(randNo)
- sourceState(phase)%p(sourceOffset)%deltaState(1,constituent) = &
-   randNo - sourceState(phase)%p(sourceOffset)%state(1,constituent)
- call random_number(randNo)
- sourceState(phase)%p(sourceOffset)%deltaState(2,constituent) = &
-   randNo - sourceState(phase)%p(sourceOffset)%state(2,constituent)
-
-end subroutine source_vacancy_irradiation_deltaState
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns local vacancy generation rate 
-!--------------------------------------------------------------------------------------------------
-subroutine source_vacancy_irradiation_getRateAndItsTangent(CvDot, dCvDot_dCv, ipc, ip, el)
- use material, only: &
-   phaseAt, phasememberAt, &
-   sourceState
-
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), intent(out) :: &
-   CvDot, dCvDot_dCv
- integer(pInt) :: &
-   instance, phase, constituent, sourceOffset 
-
- phase = phaseAt(ipc,ip,el)
- constituent = phasememberAt(ipc,ip,el)
- instance = source_vacancy_irradiation_instance(phase)
- sourceOffset = source_vacancy_irradiation_offset(phase)
- 
- CvDot = 0.0_pReal
- dCvDot_dCv = 0.0_pReal
- if (sourceState(phase)%p(sourceOffset)%state0(1,constituent) < source_vacancy_irradiation_cascadeProb(instance)) &
-   CvDot = sourceState(phase)%p(sourceOffset)%state0(2,constituent)*source_vacancy_irradiation_cascadeVolume(instance)
- 
-end subroutine source_vacancy_irradiation_getRateAndItsTangent
- 
-end module source_vacancy_irradiation

src/source_vacancy_phenoplasticity.f90

@@ -1,210 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for vacancy generation due to plasticity
-!> @details to be done
-!--------------------------------------------------------------------------------------------------
-module source_vacancy_phenoplasticity
- use prec, only: &
-   pReal, &
-   pInt
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   source_vacancy_phenoplasticity_sizePostResults, &                                                        !< cumulative size of post results
-   source_vacancy_phenoplasticity_offset, &                                                                 !< which source is my current damage mechanism?
-   source_vacancy_phenoplasticity_instance                                                                  !< instance of damage source mechanism
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public :: &
-   source_vacancy_phenoplasticity_sizePostResult                                                            !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public :: &
-   source_vacancy_phenoplasticity_output                                                                    !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public :: &
-   source_vacancy_phenoplasticity_Noutput                                                                   !< number of outputs per instance of this damage 
-
- real(pReal),                         dimension(:),           allocatable,        private :: &
-   source_vacancy_phenoplasticity_rateCoeff
-
- public :: &
-   source_vacancy_phenoplasticity_init, &
-   source_vacancy_phenoplasticity_getRateAndItsTangent
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine source_vacancy_phenoplasticity_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use debug, only: &
-   debug_level,&
-   debug_constitutive,&
-   debug_levelBasic
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use material, only: &
-   phase_source, &
-   phase_Nsources, &
-   phase_Noutput, &
-   SOURCE_vacancy_phenoplasticity_label, &
-   SOURCE_vacancy_phenoplasticity_ID, &
-   material_phase, &  
-   sourceState
- use config, only: &
-   material_Nphase, &
-   MATERIAL_partPhase
- use numerics,only: &
-   numerics_integrator
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,phase,instance,source,sourceOffset
- integer(pInt) :: sizeState, sizeDotState, sizeDeltaState
- integer(pInt) :: NofMyPhase   
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  source_'//SOURCE_vacancy_phenoplasticity_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
- 
- maxNinstance = int(count(phase_source == SOURCE_vacancy_phenoplasticity_ID),pInt)
- if (maxNinstance == 0_pInt) return
- if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
-   write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
- 
- allocate(source_vacancy_phenoplasticity_offset(material_Nphase), source=0_pInt)
- allocate(source_vacancy_phenoplasticity_instance(material_Nphase), source=0_pInt)
- do phase = 1, material_Nphase
-   source_vacancy_phenoplasticity_instance(phase) = count(phase_source(:,1:phase) == source_vacancy_phenoplasticity_ID)
-   do source = 1, phase_Nsources(phase)
-     if (phase_source(source,phase) == source_vacancy_phenoplasticity_ID) &
-       source_vacancy_phenoplasticity_offset(phase) = source
-   enddo    
- enddo
-   
- allocate(source_vacancy_phenoplasticity_sizePostResults(maxNinstance),                     source=0_pInt)
- allocate(source_vacancy_phenoplasticity_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
- allocate(source_vacancy_phenoplasticity_output(maxval(phase_Noutput),maxNinstance))
-          source_vacancy_phenoplasticity_output = ''
- allocate(source_vacancy_phenoplasticity_Noutput(maxNinstance),                             source=0_pInt) 
- allocate(source_vacancy_phenoplasticity_rateCoeff(maxNinstance),                           source=0.0_pReal) 
-
- rewind(fileUnit)
- phase = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase)         ! wind forward to <phase>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingFile: do while (trim(line) /= IO_EOF)                                                       ! read through sections of phase part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next phase section
-     phase = phase + 1_pInt                                                                         ! advance phase section counter
-     cycle                                                                                          ! skip to next line
-   endif
-
-   if (phase > 0_pInt ) then; if (any(phase_source(:,phase) == SOURCE_vacancy_phenoplasticity_ID)) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-
-     instance = source_vacancy_phenoplasticity_instance(phase)                                          ! which instance of my vacancy is present phase
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('phenoplasticity_ratecoeff')
-         source_vacancy_phenoplasticity_rateCoeff(instance) = IO_floatValue(line,chunkPos,2_pInt)
-
-     end select
-   endif; endif
- enddo parsingFile
- 
- initializeInstances: do phase = 1_pInt, material_Nphase
-   if (any(phase_source(:,phase) == SOURCE_vacancy_phenoplasticity_ID)) then
-     NofMyPhase=count(material_phase==phase)
-     instance = source_vacancy_phenoplasticity_instance(phase)
-     sourceOffset = source_vacancy_phenoplasticity_offset(phase)
-
-     sizeDotState              =   0_pInt
-     sizeDeltaState            =   0_pInt
-     sizeState                 =   0_pInt
-     sourceState(phase)%p(sourceOffset)%sizeState =       sizeState
-     sourceState(phase)%p(sourceOffset)%sizeDotState =    sizeDotState
-     sourceState(phase)%p(sourceOffset)%sizeDeltaState =  sizeDeltaState
-     sourceState(phase)%p(sourceOffset)%sizePostResults = source_vacancy_phenoplasticity_sizePostResults(instance)
-     allocate(sourceState(phase)%p(sourceOffset)%aTolState           (sizeState),                source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%state0              (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%partionedState0     (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%subState0           (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%state               (sizeState,NofMyPhase),     source=0.0_pReal)
-
-     allocate(sourceState(phase)%p(sourceOffset)%dotState            (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%deltaState        (sizeDeltaState,NofMyPhase),  source=0.0_pReal)
-     if (any(numerics_integrator == 1_pInt)) then
-       allocate(sourceState(phase)%p(sourceOffset)%previousDotState  (sizeDotState,NofMyPhase),  source=0.0_pReal)
-       allocate(sourceState(phase)%p(sourceOffset)%previousDotState2 (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     endif
-     if (any(numerics_integrator == 4_pInt)) &
-       allocate(sourceState(phase)%p(sourceOffset)%RK4dotState       (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     if (any(numerics_integrator == 5_pInt)) &
-       allocate(sourceState(phase)%p(sourceOffset)%RKCK45dotState    (6,sizeDotState,NofMyPhase),source=0.0_pReal)      
-
-   endif
- 
- enddo initializeInstances
-end subroutine source_vacancy_phenoplasticity_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns local vacancy generation rate 
-!--------------------------------------------------------------------------------------------------
-subroutine source_vacancy_phenoplasticity_getRateAndItsTangent(CvDot, dCvDot_dCv, ipc, ip, el)
- use material, only: &
-   phaseAt, phasememberAt, &
-   plasticState
-
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), intent(out) :: &
-   CvDot, dCvDot_dCv
- integer(pInt) :: &
-   instance, phase, constituent 
-
- phase = phaseAt(ipc,ip,el)
- constituent = phasememberAt(ipc,ip,el)
- instance = source_vacancy_phenoplasticity_instance(phase)
- 
- CvDot = &
-   source_vacancy_phenoplasticity_rateCoeff(instance)* &
-   sum(plasticState(phase)%slipRate(:,constituent))
- dCvDot_dCv = 0.0_pReal  
- 
-end subroutine source_vacancy_phenoplasticity_getRateAndItsTangent
- 
-end module source_vacancy_phenoplasticity

src/source_vacancy_thermalfluc.f90

@@ -1,250 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for vacancy generation due to thermal fluctuations
-!> @details to be done
-!--------------------------------------------------------------------------------------------------
-module source_vacancy_thermalfluc
- use prec, only: &
-   pReal, &
-   pInt
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   source_vacancy_thermalfluc_sizePostResults, &                                                        !< cumulative size of post results
-   source_vacancy_thermalfluc_offset, &                                                                 !< which source is my current damage mechanism?
-   source_vacancy_thermalfluc_instance                                                                  !< instance of damage source mechanism
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public :: &
-   source_vacancy_thermalfluc_sizePostResult                                                            !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public :: &
-   source_vacancy_thermalfluc_output                                                                    !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public :: &
-   source_vacancy_thermalfluc_Noutput                                                                   !< number of outputs per instance of this damage 
-
- real(pReal),                         dimension(:),           allocatable,        private :: &
-   source_vacancy_thermalfluc_amplitude, &
-   source_vacancy_thermalfluc_normVacancyEnergy
-
- public :: &
-   source_vacancy_thermalfluc_init, &
-   source_vacancy_thermalfluc_deltaState, &
-   source_vacancy_thermalfluc_getRateAndItsTangent
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine source_vacancy_thermalfluc_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use debug, only: &
-   debug_level,&
-   debug_constitutive,&
-   debug_levelBasic
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use lattice, only: &
-   lattice_vacancyFormationEnergy
- use material, only: &
-   phase_source, &
-   phase_Nsources, &
-   phase_Noutput, &
-   SOURCE_vacancy_thermalfluc_label, &
-   SOURCE_vacancy_thermalfluc_ID, &
-   material_phase, &  
-   sourceState
- use config, only: &
-   material_Nphase, &
-   MATERIAL_partPhase
- use numerics,only: &
-   numerics_integrator
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,phase,instance,source,sourceOffset
- integer(pInt) :: sizeState, sizeDotState, sizeDeltaState
- integer(pInt) :: NofMyPhase   
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  source_'//SOURCE_vacancy_thermalfluc_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
- 
- maxNinstance = int(count(phase_source == SOURCE_vacancy_thermalfluc_ID),pInt)
- if (maxNinstance == 0_pInt) return
- if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) &
-   write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
- 
- allocate(source_vacancy_thermalfluc_offset(material_Nphase), source=0_pInt)
- allocate(source_vacancy_thermalfluc_instance(material_Nphase), source=0_pInt)
- do phase = 1, material_Nphase
-   source_vacancy_thermalfluc_instance(phase) = count(phase_source(:,1:phase) == source_vacancy_thermalfluc_ID)
-   do source = 1, phase_Nsources(phase)
-     if (phase_source(source,phase) == source_vacancy_thermalfluc_ID) &
-       source_vacancy_thermalfluc_offset(phase) = source
-   enddo    
- enddo
-   
- allocate(source_vacancy_thermalfluc_sizePostResults(maxNinstance),                     source=0_pInt)
- allocate(source_vacancy_thermalfluc_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt)
- allocate(source_vacancy_thermalfluc_output(maxval(phase_Noutput),maxNinstance))
-          source_vacancy_thermalfluc_output = ''
- allocate(source_vacancy_thermalfluc_Noutput(maxNinstance),                             source=0_pInt) 
- allocate(source_vacancy_thermalfluc_amplitude(maxNinstance),                           source=0.0_pReal) 
- allocate(source_vacancy_thermalfluc_normVacancyEnergy(maxNinstance),                   source=0.0_pReal) 
-
- rewind(fileUnit)
- phase = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= MATERIAL_partPhase)         ! wind forward to <phase>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingFile: do while (trim(line) /= IO_EOF)                                                       ! read through sections of phase part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next phase section
-     phase = phase + 1_pInt                                                                         ! advance phase section counter
-     cycle                                                                                          ! skip to next line
-   endif
-
-   if (phase > 0_pInt ) then; if (any(phase_source(:,phase) == SOURCE_vacancy_thermalfluc_ID)) then ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-
-     instance = source_vacancy_thermalfluc_instance(phase)                                          ! which instance of my vacancy is present phase
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('thermalfluctuation_amplitude')
-         source_vacancy_thermalfluc_amplitude(instance) = IO_floatValue(line,chunkPos,2_pInt)
-
-     end select
-   endif; endif
- enddo parsingFile
- 
- initializeInstances: do phase = 1_pInt, material_Nphase
-   if (any(phase_source(:,phase) == SOURCE_vacancy_thermalfluc_ID)) then
-     NofMyPhase=count(material_phase==phase)
-     instance = source_vacancy_thermalfluc_instance(phase)
-     source_vacancy_thermalfluc_normVacancyEnergy(instance) = &
-       lattice_vacancyFormationEnergy(phase)/1.3806488e-23_pReal
-     sourceOffset = source_vacancy_thermalfluc_offset(phase)
-
-     sizeDotState              =   1_pInt
-     sizeDeltaState            =   1_pInt
-     sizeState                 =   1_pInt
-     sourceState(phase)%p(sourceOffset)%sizeState =       sizeState
-     sourceState(phase)%p(sourceOffset)%sizeDotState =    sizeDotState
-     sourceState(phase)%p(sourceOffset)%sizeDeltaState =  sizeDeltaState
-     sourceState(phase)%p(sourceOffset)%sizePostResults = source_vacancy_thermalfluc_sizePostResults(instance)
-     allocate(sourceState(phase)%p(sourceOffset)%aTolState           (sizeState),                source=0.1_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%state0              (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%partionedState0     (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%subState0           (sizeState,NofMyPhase),     source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%state               (sizeState,NofMyPhase),     source=0.0_pReal)
-
-     allocate(sourceState(phase)%p(sourceOffset)%dotState            (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     allocate(sourceState(phase)%p(sourceOffset)%deltaState        (sizeDeltaState,NofMyPhase),  source=0.0_pReal)
-     if (any(numerics_integrator == 1_pInt)) then
-       allocate(sourceState(phase)%p(sourceOffset)%previousDotState  (sizeDotState,NofMyPhase),  source=0.0_pReal)
-       allocate(sourceState(phase)%p(sourceOffset)%previousDotState2 (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     endif
-     if (any(numerics_integrator == 4_pInt)) &
-       allocate(sourceState(phase)%p(sourceOffset)%RK4dotState       (sizeDotState,NofMyPhase),  source=0.0_pReal)
-     if (any(numerics_integrator == 5_pInt)) &
-       allocate(sourceState(phase)%p(sourceOffset)%RKCK45dotState    (6,sizeDotState,NofMyPhase),source=0.0_pReal)      
-
-   endif
- 
- enddo initializeInstances
-end subroutine source_vacancy_thermalfluc_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief calculates derived quantities from state
-!--------------------------------------------------------------------------------------------------
-subroutine source_vacancy_thermalfluc_deltaState(ipc, ip, el)
- use material, only: &
-   phaseAt, phasememberAt, &
-   sourceState
-
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< component-ID of integration point
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
- integer(pInt) :: &
-   phase, constituent, sourceOffset 
- real(pReal) :: &
-   randNo   
-
- phase       = phaseAt(ipc,ip,el)
- constituent = phasememberAt(ipc,ip,el)
- sourceOffset = source_vacancy_thermalfluc_offset(phase)
-
- call random_number(randNo)
- sourceState(phase)%p(sourceOffset)%deltaState(1,constituent) = &
-   randNo - 0.5_pReal - sourceState(phase)%p(sourceOffset)%state(1,constituent)
-
-end subroutine source_vacancy_thermalfluc_deltaState
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns local vacancy generation rate 
-!--------------------------------------------------------------------------------------------------
-subroutine source_vacancy_thermalfluc_getRateAndItsTangent(CvDot, dCvDot_dCv, ipc, ip, el)
- use material, only: &
-   phaseAt, phasememberAt, &
-   material_homog, &
-   temperature, &
-   thermalMapping, &
-   sourceState
-
- implicit none
- integer(pInt), intent(in) :: &
-   ipc, &                                                                                           !< grain number
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), intent(out) :: &
-   CvDot, dCvDot_dCv
- integer(pInt) :: &
-   instance, phase, constituent, sourceOffset 
-
- phase = phaseAt(ipc,ip,el)
- constituent = phasememberAt(ipc,ip,el)
- instance = source_vacancy_thermalfluc_instance(phase)
- sourceOffset = source_vacancy_thermalfluc_offset(phase)
- 
- CvDot = source_vacancy_thermalfluc_amplitude(instance)* &
-         sourceState(phase)%p(sourceOffset)%state0(2,constituent)* &
-         exp(-source_vacancy_thermalfluc_normVacancyEnergy(instance)/ &
-              temperature(material_homog(ip,el))%p(thermalMapping(material_homog(ip,el))%p(ip,el)))
- dCvDot_dCv = 0.0_pReal
- 
-end subroutine source_vacancy_thermalfluc_getRateAndItsTangent
- 
-end module source_vacancy_thermalfluc

src/vacancyflux_cahnhilliard.f90

@@ -1,602 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for conservative transport of vacancy concentration field
-!> @details to be done
-!--------------------------------------------------------------------------------------------------
-module vacancyflux_cahnhilliard
- use prec, only: &
-   pReal, &
-   pInt, &
-   group_float
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   vacancyflux_cahnhilliard_sizePostResults                                                           !< cumulative size of post results
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public :: &
-   vacancyflux_cahnhilliard_sizePostResult                                                            !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public :: &
-   vacancyflux_cahnhilliard_output                                                                    !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public :: &
-   vacancyflux_cahnhilliard_Noutput                                                                   !< number of outputs per instance of this damage 
-
- real(pReal),                         dimension(:),           allocatable,        private :: &
-   vacancyflux_cahnhilliard_flucAmplitude
-
- type(group_float),                  dimension(:),           allocatable,        private :: &
-   vacancyflux_cahnhilliard_thermalFluc
-
- real(pReal),                                                 parameter,           private :: &
-   kB = 1.3806488e-23_pReal                                                                          !< Boltzmann constant in J/Kelvin
-
- enum, bind(c) 
-   enumerator :: undefined_ID, &
-                 vacancyConc_ID
- end enum
- integer(kind(undefined_ID)),         dimension(:,:),         allocatable,        private :: & 
-   vacancyflux_cahnhilliard_outputID                                                                  !< ID of each post result output
-
-
- public :: &
-   vacancyflux_cahnhilliard_init, &
-   vacancyflux_cahnhilliard_getSourceAndItsTangent, &
-   vacancyflux_cahnhilliard_getMobility33, &
-   vacancyflux_cahnhilliard_getDiffusion33, &
-   vacancyflux_cahnhilliard_getChemPotAndItsTangent, &
-   vacancyflux_cahnhilliard_putVacancyConcAndItsRate, &
-   vacancyflux_cahnhilliard_postResults
- private :: &
-   vacancyflux_cahnhilliard_getFormationEnergy, &
-   vacancyflux_cahnhilliard_getEntropicCoeff, &
-   vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent  
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine vacancyflux_cahnhilliard_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use material, only: &
-   vacancyflux_type, &
-   vacancyflux_typeInstance, &
-   homogenization_Noutput, &
-   VACANCYFLUX_cahnhilliard_label, &
-   VACANCYFLUX_cahnhilliard_ID, &
-   material_homog, &  
-   mappingHomogenization, &
-   vacancyfluxState, &
-   vacancyfluxMapping, &
-   vacancyConc, &
-   vacancyConcRate, &
-   vacancyflux_initialCv
- use config, only: &
-   material_partPhase, &
-   material_partHomogenization
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o,offset
- integer(pInt) :: sizeState
- integer(pInt) :: NofMyHomog   
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  vacancyflux_'//VACANCYFLUX_cahnhilliard_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
- 
- maxNinstance = int(count(vacancyflux_type == VACANCYFLUX_cahnhilliard_ID),pInt)
- if (maxNinstance == 0_pInt) return
- 
- allocate(vacancyflux_cahnhilliard_sizePostResults(maxNinstance),                               source=0_pInt)
- allocate(vacancyflux_cahnhilliard_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
- allocate(vacancyflux_cahnhilliard_output         (maxval(homogenization_Noutput),maxNinstance))
-          vacancyflux_cahnhilliard_output = ''
- allocate(vacancyflux_cahnhilliard_outputID       (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
- allocate(vacancyflux_cahnhilliard_Noutput        (maxNinstance),                               source=0_pInt) 
-
- allocate(vacancyflux_cahnhilliard_flucAmplitude  (maxNinstance))
- allocate(vacancyflux_cahnhilliard_thermalFluc    (maxNinstance))
-
- rewind(fileUnit)
- section = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingHomog: do while (trim(line) /= IO_EOF)                                                      ! read through sections of homog part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next homog section
-     section = section + 1_pInt                                                                     ! advance homog section counter
-     cycle                                                                                          ! skip to next line
-   endif
-
-   if (section > 0_pInt ) then; if (vacancyflux_type(section) == VACANCYFLUX_cahnhilliard_ID) then  ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-
-     instance = vacancyflux_typeInstance(section)                                                   ! which instance of my vacancyflux is present homog
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('(output)')
-         select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
-           case ('vacancyconc')
-             vacancyflux_cahnhilliard_Noutput(instance) = vacancyflux_cahnhilliard_Noutput(instance) + 1_pInt
-             vacancyflux_cahnhilliard_outputID(vacancyflux_cahnhilliard_Noutput(instance),instance) = vacancyConc_ID
-             vacancyflux_cahnhilliard_output(vacancyflux_cahnhilliard_Noutput(instance),instance) = &
-                                                       IO_lc(IO_stringValue(line,chunkPos,2_pInt))
-          end select
-
-       case ('vacancyflux_flucamplitude')
-         vacancyflux_cahnhilliard_flucAmplitude(instance) = IO_floatValue(line,chunkPos,2_pInt)
-         
-     end select
-   endif; endif
- enddo parsingHomog
- 
- initializeInstances: do section = 1_pInt, size(vacancyflux_type)
-   if (vacancyflux_type(section) == VACANCYFLUX_cahnhilliard_ID) then
-     NofMyHomog=count(material_homog==section)
-     instance = vacancyflux_typeInstance(section)
-
-!--------------------------------------------------------------------------------------------------
-!  Determine size of postResults array
-     outputsLoop: do o = 1_pInt,vacancyflux_cahnhilliard_Noutput(instance)
-       select case(vacancyflux_cahnhilliard_outputID(o,instance))
-         case(vacancyConc_ID)
-           mySize = 1_pInt
-       end select
- 
-       if (mySize > 0_pInt) then  ! any meaningful output found
-          vacancyflux_cahnhilliard_sizePostResult(o,instance) = mySize
-          vacancyflux_cahnhilliard_sizePostResults(instance)  = vacancyflux_cahnhilliard_sizePostResults(instance) + mySize
-       endif
-     enddo outputsLoop
-
-! allocate state arrays
-     sizeState = 0_pInt
-     vacancyfluxState(section)%sizeState = sizeState
-     vacancyfluxState(section)%sizePostResults = vacancyflux_cahnhilliard_sizePostResults(instance)
-     allocate(vacancyfluxState(section)%state0   (sizeState,NofMyHomog))
-     allocate(vacancyfluxState(section)%subState0(sizeState,NofMyHomog))
-     allocate(vacancyfluxState(section)%state    (sizeState,NofMyHomog))
-     
-     allocate(vacancyflux_cahnhilliard_thermalFluc(instance)%p(NofMyHomog))
-     do offset = 1_pInt, NofMyHomog
-       call random_number(vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset))
-       vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset) = &
-         1.0_pReal - &
-         vacancyflux_cahnhilliard_flucAmplitude(instance)* &
-         (vacancyflux_cahnhilliard_thermalFluc(instance)%p(offset) - 0.5_pReal)
-     enddo  
-
-     nullify(vacancyfluxMapping(section)%p)
-     vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:)
-     deallocate(vacancyConc    (section)%p)
-     allocate  (vacancyConc    (section)%p(NofMyHomog), source=vacancyflux_initialCv(section))
-     deallocate(vacancyConcRate(section)%p)
-     allocate  (vacancyConcRate(section)%p(NofMyHomog), source=0.0_pReal)
-     
-   endif
- 
- enddo initializeInstances
- 
-end subroutine vacancyflux_cahnhilliard_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  calculates homogenized vacancy driving forces  
-!--------------------------------------------------------------------------------------------------
-subroutine vacancyflux_cahnhilliard_getSourceAndItsTangent(CvDot, dCvDot_dCv, Cv, ip, el)
- use material, only: &
-   homogenization_Ngrains, &
-   mappingHomogenization, &
-   phaseAt, &
-   phase_source, &
-   phase_Nsources, &
-   SOURCE_vacancy_phenoplasticity_ID, &
-   SOURCE_vacancy_irradiation_ID, &
-   SOURCE_vacancy_thermalfluc_ID
- use source_vacancy_phenoplasticity, only: &
-   source_vacancy_phenoplasticity_getRateAndItsTangent
- use source_vacancy_irradiation, only: &
-   source_vacancy_irradiation_getRateAndItsTangent
- use source_vacancy_thermalfluc, only: &
-   source_vacancy_thermalfluc_getRateAndItsTangent
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in) :: &
-   Cv
- integer(pInt) :: &
-   phase, &
-   grain, &
-   source
- real(pReal) :: &
-   CvDot, dCvDot_dCv, localCvDot, dLocalCvDot_dCv  
-
- CvDot = 0.0_pReal
- dCvDot_dCv = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mappingHomogenization(2,ip,el))
-   phase = phaseAt(grain,ip,el)
-   do source = 1_pInt, phase_Nsources(phase)
-     select case(phase_source(source,phase))                                                   
-       case (SOURCE_vacancy_phenoplasticity_ID)
-        call source_vacancy_phenoplasticity_getRateAndItsTangent  (localCvDot, dLocalCvDot_dCv, grain, ip,  el)
-
-       case (SOURCE_vacancy_irradiation_ID)
-        call source_vacancy_irradiation_getRateAndItsTangent  (localCvDot, dLocalCvDot_dCv, grain, ip,  el)
-
-       case (SOURCE_vacancy_thermalfluc_ID)
-        call source_vacancy_thermalfluc_getRateAndItsTangent(localCvDot, dLocalCvDot_dCv, grain, ip,  el)
-
-     end select
-     CvDot = CvDot + localCvDot
-     dCvDot_dCv = dCvDot_dCv + dLocalCvDot_dCv
-   enddo  
- enddo
- 
- CvDot = CvDot/real(homogenization_Ngrains(mappingHomogenization(2,ip,el)),pReal)
- dCvDot_dCv = dCvDot_dCv/real(homogenization_Ngrains(mappingHomogenization(2,ip,el)),pReal)
- 
-end subroutine vacancyflux_cahnhilliard_getSourceAndItsTangent
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized vacancy mobility tensor in reference configuration
-!--------------------------------------------------------------------------------------------------
-function vacancyflux_cahnhilliard_getMobility33(ip,el)
- use lattice, only: &
-   lattice_vacancyfluxMobility33
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase
- use mesh, only: &
-   mesh_element
- use crystallite, only: &
-   crystallite_push33ToRef
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), dimension(3,3) :: &
-   vacancyflux_cahnhilliard_getMobility33
- integer(pInt) :: &
-   grain
-  
- vacancyflux_cahnhilliard_getMobility33 = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mesh_element(3,el))
-   vacancyflux_cahnhilliard_getMobility33 = vacancyflux_cahnhilliard_getMobility33 + &
-    crystallite_push33ToRef(grain,ip,el,lattice_vacancyfluxMobility33(:,:,material_phase(grain,ip,el)))
- enddo
-
- vacancyflux_cahnhilliard_getMobility33 = &
-   vacancyflux_cahnhilliard_getMobility33/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
- 
-end function vacancyflux_cahnhilliard_getMobility33
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized vacancy diffusion tensor in reference configuration
-!--------------------------------------------------------------------------------------------------
-function vacancyflux_cahnhilliard_getDiffusion33(ip,el)
- use lattice, only: &
-   lattice_vacancyfluxDiffusion33
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase
- use mesh, only: &
-   mesh_element
- use crystallite, only: &
-   crystallite_push33ToRef
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal), dimension(3,3) :: &
-   vacancyflux_cahnhilliard_getDiffusion33
- integer(pInt) :: &
-   grain
-  
- vacancyflux_cahnhilliard_getDiffusion33 = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mesh_element(3,el))
-   vacancyflux_cahnhilliard_getDiffusion33 = vacancyflux_cahnhilliard_getDiffusion33 + &
-    crystallite_push33ToRef(grain,ip,el,lattice_vacancyfluxDiffusion33(:,:,material_phase(grain,ip,el)))
- enddo
-
- vacancyflux_cahnhilliard_getDiffusion33 = &
-   vacancyflux_cahnhilliard_getDiffusion33/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
- 
-end function vacancyflux_cahnhilliard_getDiffusion33
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized vacancy formation energy
-!--------------------------------------------------------------------------------------------------
-real(pReal) function vacancyflux_cahnhilliard_getFormationEnergy(ip,el)
- use lattice, only: &
-   lattice_vacancyFormationEnergy, &
-   lattice_vacancyVol, &
-   lattice_vacancySurfaceEnergy
- use material, only: &
-   homogenization_Ngrains, &
-   material_phase
- use mesh, only: &
-   mesh_element
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- integer(pInt) :: &
-   grain
-  
- vacancyflux_cahnhilliard_getFormationEnergy = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mesh_element(3,el))
-   vacancyflux_cahnhilliard_getFormationEnergy = vacancyflux_cahnhilliard_getFormationEnergy + &
-    lattice_vacancyFormationEnergy(material_phase(grain,ip,el))/ &
-    lattice_vacancyVol(material_phase(grain,ip,el))/ &
-    lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
- enddo
-
- vacancyflux_cahnhilliard_getFormationEnergy = &
-   vacancyflux_cahnhilliard_getFormationEnergy/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
- 
-end function vacancyflux_cahnhilliard_getFormationEnergy
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized vacancy entropy coefficient
-!--------------------------------------------------------------------------------------------------
-real(pReal) function vacancyflux_cahnhilliard_getEntropicCoeff(ip,el)
- use lattice, only: &
-   lattice_vacancyVol, &
-   lattice_vacancySurfaceEnergy
- use material, only: &
-   homogenization_Ngrains, &
-   material_homog, &
-   material_phase, &
-   temperature, &
-   thermalMapping
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- integer(pInt) :: &
-   grain
-  
- vacancyflux_cahnhilliard_getEntropicCoeff = 0.0_pReal
- do grain = 1, homogenization_Ngrains(material_homog(ip,el))
-   vacancyflux_cahnhilliard_getEntropicCoeff = vacancyflux_cahnhilliard_getEntropicCoeff + &
-    kB/ &
-    lattice_vacancyVol(material_phase(grain,ip,el))/ &
-    lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
- enddo
-
- vacancyflux_cahnhilliard_getEntropicCoeff = &
-   vacancyflux_cahnhilliard_getEntropicCoeff* &
-   temperature(material_homog(ip,el))%p(thermalMapping(material_homog(ip,el))%p(ip,el))/ &
-   real(homogenization_Ngrains(material_homog(ip,el)),pReal)
- 
-end function vacancyflux_cahnhilliard_getEntropicCoeff
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized kinematic contribution to chemical potential
-!--------------------------------------------------------------------------------------------------
-subroutine vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCv, Cv, ip, el)
- use lattice, only: &
-   lattice_vacancySurfaceEnergy
- use material, only: &
-   homogenization_Ngrains, &
-   material_homog, &
-   phase_kinematics, &
-   phase_Nkinematics, &
-   material_phase, &
-   KINEMATICS_vacancy_strain_ID
- use crystallite, only: &
-   crystallite_Tstar_v, &
-   crystallite_Fi0, &
-   crystallite_Fi
- use kinematics_vacancy_strain, only: &
-   kinematics_vacancy_strain_ChemPotAndItsTangent
-
- implicit none
- integer(pInt), intent(in)  :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in)  :: &
-   Cv
- real(pReal),   intent(out) :: &
-   KPot, dKPot_dCv
- real(pReal) :: &
-   my_KPot, my_dKPot_dCv
- integer(pInt) :: &
-   grain, kinematics
-  
- KPot = 0.0_pReal
- dKPot_dCv = 0.0_pReal
- do grain = 1_pInt,homogenization_Ngrains(material_homog(ip,el)) 
-   do kinematics = 1_pInt, phase_Nkinematics(material_phase(grain,ip,el))
-     select case (phase_kinematics(kinematics,material_phase(grain,ip,el)))
-       case (KINEMATICS_vacancy_strain_ID)
-         call kinematics_vacancy_strain_ChemPotAndItsTangent(my_KPot, my_dKPot_dCv, &
-                                                             crystallite_Tstar_v(1:6,grain,ip,el), &
-                                                             crystallite_Fi0(1:3,1:3,grain,ip,el), &
-                                                             crystallite_Fi (1:3,1:3,grain,ip,el), &
-                                                             grain,ip, el)
-
-       case default
-         my_KPot = 0.0_pReal
-         my_dKPot_dCv = 0.0_pReal
-     
-     end select
-     KPot = KPot + my_KPot/lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
-     dKPot_dCv = dKPot_dCv + my_dKPot_dCv/lattice_vacancySurfaceEnergy(material_phase(grain,ip,el))
-   enddo
- enddo 
- 
- KPot = KPot/real(homogenization_Ngrains(material_homog(ip,el)),pReal)
- dKPot_dCv = dKPot_dCv/real(homogenization_Ngrains(material_homog(ip,el)),pReal)
-
-end subroutine vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns homogenized chemical potential and its tangent
-!--------------------------------------------------------------------------------------------------
-subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent(ChemPot,dChemPot_dCv,Cv,ip,el)
- use numerics, only: &
-   vacancyBoundPenalty, &
-   vacancyPolyOrder
- use material, only: &
-   mappingHomogenization, &
-   vacancyflux_typeInstance, &
-   porosity, &
-   porosityMapping
-
- implicit none
- integer(pInt), intent(in)  :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in)  :: &
-   Cv
- real(pReal),   intent(out) :: &
-   ChemPot, &
-   dChemPot_dCv
- real(pReal) :: &
-   VoidPhaseFrac, kBT, KPot, dKPot_dCv  
- integer(pInt) :: &
-   homog, o  
-  
- homog = mappingHomogenization(2,ip,el)
- VoidPhaseFrac = porosity(homog)%p(porosityMapping(homog)%p(ip,el))
- kBT = vacancyflux_cahnhilliard_getEntropicCoeff(ip,el)
- 
- ChemPot = vacancyflux_cahnhilliard_getFormationEnergy(ip,el)    
- dChemPot_dCv = 0.0_pReal
- do o = 1_pInt, vacancyPolyOrder
-   ChemPot = ChemPot + kBT*((2.0_pReal*Cv - 1.0_pReal)**real(2_pInt*o-1_pInt,pReal))/ &
-                       real(2_pInt*o-1_pInt,pReal)
-   dChemPot_dCv = dChemPot_dCv + 2.0_pReal*kBT*(2.0_pReal*Cv - 1.0_pReal)**real(2_pInt*o-2_pInt,pReal) 
- enddo
- 
- ChemPot =   VoidPhaseFrac*VoidPhaseFrac*ChemPot &
-           - 2.0_pReal*(1.0_pReal - Cv)*(1.0_pReal - VoidPhaseFrac)*(1.0_pReal - VoidPhaseFrac)
-
- dChemPot_dCv =   VoidPhaseFrac*VoidPhaseFrac*dChemPot_dCv &
-                + 2.0_pReal*(1.0_pReal - VoidPhaseFrac)*(1.0_pReal - VoidPhaseFrac)
-
- call vacancyflux_cahnhilliard_KinematicChemPotAndItsTangent(KPot, dKPot_dCv, Cv, ip, el)
- ChemPot = ChemPot + KPot 
- dChemPot_dCv = dChemPot_dCv + dKPot_dCv
- 
- if (Cv < 0.0_pReal) then
-   ChemPot = ChemPot - 3.0_pReal*vacancyBoundPenalty*Cv*Cv
-   dChemPot_dCv = dChemPot_dCv - 6.0_pReal*vacancyBoundPenalty*Cv
- elseif (Cv > 1.0_pReal) then
-   ChemPot = ChemPot + 3.0_pReal*vacancyBoundPenalty*(1.0_pReal - Cv)*(1.0_pReal - Cv)
-   dChemPot_dCv = dChemPot_dCv - 6.0_pReal*vacancyBoundPenalty*(1.0_pReal - Cv)
- endif
- 
- ChemPot = ChemPot* &
-           vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el))
- dChemPot_dCv = dChemPot_dCv* &
-           vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el))                 
- 
-end subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief updated vacancy concentration and its rate with solution from transport PDE
-!--------------------------------------------------------------------------------------------------
-subroutine vacancyflux_cahnhilliard_putVacancyConcAndItsRate(Cv,Cvdot,ip,el)
- use material, only: &
-   mappingHomogenization, &
-   vacancyConc, &
-   vacancyConcRate, &
-   vacancyfluxMapping
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in) :: &
-   Cv, &
-   Cvdot
- integer(pInt) :: &
-   homog, &
-   offset  
- 
- homog  = mappingHomogenization(2,ip,el)
- offset = vacancyfluxMapping(homog)%p(ip,el)
- vacancyConc    (homog)%p(offset) = Cv
- vacancyConcRate(homog)%p(offset) = Cvdot
-
-end subroutine vacancyflux_cahnhilliard_putVacancyConcAndItsRate
- 
-!--------------------------------------------------------------------------------------------------
-!> @brief return array of vacancy transport results
-!--------------------------------------------------------------------------------------------------
-function vacancyflux_cahnhilliard_postResults(ip,el)
- use material, only: &
-   mappingHomogenization, &
-   vacancyflux_typeInstance, &
-   vacancyConc, &
-   vacancyfluxMapping
-
- implicit none
- integer(pInt),              intent(in) :: &
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
- real(pReal), dimension(vacancyflux_cahnhilliard_sizePostResults(vacancyflux_typeInstance(mappingHomogenization(2,ip,el)))) :: &
-   vacancyflux_cahnhilliard_postResults
-
- integer(pInt) :: &
-   instance, homog, offset, o, c
-   
- homog     = mappingHomogenization(2,ip,el)
- offset    = vacancyfluxMapping(homog)%p(ip,el)
- instance  = vacancyflux_typeInstance(homog)
-
- c = 0_pInt
- vacancyflux_cahnhilliard_postResults = 0.0_pReal
-
- do o = 1_pInt,vacancyflux_cahnhilliard_Noutput(instance)
-    select case(vacancyflux_cahnhilliard_outputID(o,instance))
- 
-      case (vacancyConc_ID)
-        vacancyflux_cahnhilliard_postResults(c+1_pInt) = vacancyConc(homog)%p(offset)
-        c = c + 1
-    end select
- enddo
-end function vacancyflux_cahnhilliard_postResults
-
-end module vacancyflux_cahnhilliard

src/vacancyflux_isochempot.f90

@@ -1,328 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for locally evolving vacancy concentration
-!> @details to be done
-!--------------------------------------------------------------------------------------------------
-module vacancyflux_isochempot
- use prec, only: &
-   pReal, &
-   pInt
-
- implicit none
- private
- integer(pInt),                       dimension(:),           allocatable,         public, protected :: &
-   vacancyflux_isochempot_sizePostResults                                                           !< cumulative size of post results
-
- integer(pInt),                       dimension(:,:),         allocatable, target, public :: &
-   vacancyflux_isochempot_sizePostResult                                                            !< size of each post result output
-
- character(len=64),                   dimension(:,:),         allocatable, target, public :: &
-   vacancyflux_isochempot_output                                                                    !< name of each post result output
-   
- integer(pInt),                       dimension(:),           allocatable, target, public :: &
-   vacancyflux_isochempot_Noutput                                                                   !< number of outputs per instance of this damage 
-
- enum, bind(c) 
-   enumerator :: undefined_ID, &
-                 vacancyconc_ID
- end enum
- integer(kind(undefined_ID)),         dimension(:,:),         allocatable,          private :: & 
-   vacancyflux_isochempot_outputID                                                                  !< ID of each post result output
-
-
- public :: &
-   vacancyflux_isochempot_init, &
-   vacancyflux_isochempot_updateState, &
-   vacancyflux_isochempot_getSourceAndItsTangent, &
-   vacancyflux_isochempot_postResults 
-
-contains
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine vacancyflux_isochempot_init(fileUnit)
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use IO, only: &
-   IO_read, &
-   IO_lc, &
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringPos, &
-   IO_stringValue, &
-   IO_floatValue, &
-   IO_intValue, &
-   IO_warning, &
-   IO_error, &
-   IO_timeStamp, &
-   IO_EOF
- use material, only: &
-   vacancyflux_type, &
-   vacancyflux_typeInstance, &
-   homogenization_Noutput, &
-   VACANCYFLUX_isochempot_label, &
-   VACANCYFLUX_isochempot_ID, &
-   material_homog, &  
-   mappingHomogenization, &
-   vacancyfluxState, &
-   vacancyfluxMapping, &
-   vacancyConc, &
-   vacancyConcRate, &
-   vacancyflux_initialCv
- use config, only: &
-   material_partHomogenization
-
- implicit none
- integer(pInt), intent(in) :: fileUnit
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: maxNinstance,mySize=0_pInt,section,instance,o
- integer(pInt) :: sizeState
- integer(pInt) :: NofMyHomog   
- character(len=65536) :: &
-   tag  = '', &
-   line = ''
-
- write(6,'(/,a)')   ' <<<+-  vacancyflux_'//VACANCYFLUX_isochempot_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
- 
- maxNinstance = int(count(vacancyflux_type == VACANCYFLUX_isochempot_ID),pInt)
- if (maxNinstance == 0_pInt) return
- 
- allocate(vacancyflux_isochempot_sizePostResults(maxNinstance),                               source=0_pInt)
- allocate(vacancyflux_isochempot_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt)
- allocate(vacancyflux_isochempot_output         (maxval(homogenization_Noutput),maxNinstance))
-          vacancyflux_isochempot_output = ''
- allocate(vacancyflux_isochempot_outputID       (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
- allocate(vacancyflux_isochempot_Noutput        (maxNinstance),                               source=0_pInt) 
-
- rewind(fileUnit)
- section = 0_pInt
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partHomogenization)! wind forward to <homogenization>
-   line = IO_read(fileUnit)
- enddo
- 
- parsingFile: do while (trim(line) /= IO_EOF)                                                       ! read through sections of homog part
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit                                                                                           
-   endif   
-   if (IO_getTag(line,'[',']') /= '') then                                                          ! next homog section
-     section = section + 1_pInt                                                                     ! advance homog section counter
-     cycle                                                                                          ! skip to next line
-   endif
-
-   if (section > 0_pInt ) then; if (vacancyflux_type(section) == VACANCYFLUX_isochempot_ID) then             ! do not short-circuit here (.and. with next if statemen). It's not safe in Fortran
-
-     instance = vacancyflux_typeInstance(section)                                                       ! which instance of my vacancyflux is present homog
-     chunkPos = IO_stringPos(line)
-     tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt))                                             ! extract key
-     select case(tag)
-       case ('(output)')
-         select case(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))
-           case ('vacancyconc')
-             vacancyflux_isochempot_Noutput(instance) = vacancyflux_isochempot_Noutput(instance) + 1_pInt
-             vacancyflux_isochempot_outputID(vacancyflux_isochempot_Noutput(instance),instance) = vacancyconc_ID
-             vacancyflux_isochempot_output(vacancyflux_isochempot_Noutput(instance),instance) = &
-                                                       IO_lc(IO_stringValue(line,chunkPos,2_pInt))
-          end select
-
-     end select
-   endif; endif
- enddo parsingFile
- 
- initializeInstances: do section = 1_pInt, size(vacancyflux_type)
-   if (vacancyflux_type(section) == VACANCYFLUX_isochempot_ID) then
-     NofMyHomog=count(material_homog==section)
-     instance = vacancyflux_typeInstance(section)
-
-!--------------------------------------------------------------------------------------------------
-!  Determine size of postResults array
-     outputsLoop: do o = 1_pInt,vacancyflux_isochempot_Noutput(instance)
-       select case(vacancyflux_isochempot_outputID(o,instance))
-         case(vacancyconc_ID)
-           mySize = 1_pInt
-       end select
- 
-       if (mySize > 0_pInt) then  ! any meaningful output found
-          vacancyflux_isochempot_sizePostResult(o,instance) = mySize
-          vacancyflux_isochempot_sizePostResults(instance)  = vacancyflux_isochempot_sizePostResults(instance) + mySize
-       endif
-     enddo outputsLoop
-
-! allocate state arrays
-     sizeState = 1_pInt
-     vacancyfluxState(section)%sizeState = sizeState
-     vacancyfluxState(section)%sizePostResults = vacancyflux_isochempot_sizePostResults(instance)
-     allocate(vacancyfluxState(section)%state0   (sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
-     allocate(vacancyfluxState(section)%subState0(sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
-     allocate(vacancyfluxState(section)%state    (sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
-
-     nullify(vacancyfluxMapping(section)%p)
-     vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:)
-     deallocate(vacancyConc(section)%p)
-     vacancyConc(section)%p => vacancyfluxState(section)%state(1,:)
-     deallocate(vacancyConcRate(section)%p)
-     allocate(vacancyConcRate(section)%p(NofMyHomog), source=0.0_pReal)
-     
-   endif
- 
- enddo initializeInstances
-end subroutine vacancyflux_isochempot_init
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  calculates change in vacancy concentration based on local vacancy generation model  
-!--------------------------------------------------------------------------------------------------
-function vacancyflux_isochempot_updateState(subdt, ip, el)
- use numerics, only: &
-   err_vacancyflux_tolAbs, &
-   err_vacancyflux_tolRel
- use material, only: &
-   mappingHomogenization, &
-   vacancyflux_typeInstance, &
-   vacancyfluxState, &
-   vacancyConc, &
-   vacancyConcRate, &
-   vacancyfluxMapping
-
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in) :: &
-   subdt
- logical,                    dimension(2)                             :: &
-   vacancyflux_isochempot_updateState
- integer(pInt) :: &
-   homog, &
-   offset, &
-   instance
- real(pReal) :: &
-   Cv, Cvdot, dCvDot_dCv  
-
- homog  = mappingHomogenization(2,ip,el)
- offset = mappingHomogenization(1,ip,el)
- instance = vacancyflux_typeInstance(homog)
- 
- Cv = vacancyfluxState(homog)%subState0(1,offset)
- call vacancyflux_isochempot_getSourceAndItsTangent(CvDot, dCvDot_dCv, Cv, ip, el)
- Cv = Cv + subdt*Cvdot 
- 
- vacancyflux_isochempot_updateState = [     abs(Cv - vacancyfluxState(homog)%state(1,offset)) &
-                                         <= err_vacancyflux_tolAbs &
-                                       .or. abs(Cv - vacancyfluxState(homog)%state(1,offset)) &
-                                         <= err_vacancyflux_tolRel*abs(vacancyfluxState(homog)%state(1,offset)), &
-                                      .true.]
-
- vacancyConc    (homog)%p(vacancyfluxMapping(homog)%p(ip,el)) = Cv
- vacancyConcRate(homog)%p(vacancyfluxMapping(homog)%p(ip,el)) = &
-   (vacancyfluxState(homog)%state(1,offset) - vacancyfluxState(homog)%subState0(1,offset))/(subdt+tiny(0.0_pReal))
- 
-end function vacancyflux_isochempot_updateState
-
-!--------------------------------------------------------------------------------------------------
-!> @brief  calculates homogenized vacancy driving forces  
-!--------------------------------------------------------------------------------------------------
-subroutine vacancyflux_isochempot_getSourceAndItsTangent(CvDot, dCvDot_dCv, Cv, ip, el)
- use material, only: &
-   homogenization_Ngrains, &
-   mappingHomogenization, &
-   phaseAt, &
-   phase_source, &
-   phase_Nsources, &
-   SOURCE_vacancy_phenoplasticity_ID, &
-   SOURCE_vacancy_irradiation_ID, &
-   SOURCE_vacancy_thermalfluc_ID
- use source_vacancy_phenoplasticity, only: &
-   source_vacancy_phenoplasticity_getRateAndItsTangent
- use source_vacancy_irradiation, only: &
-   source_vacancy_irradiation_getRateAndItsTangent
- use source_vacancy_thermalfluc, only: &
-   source_vacancy_thermalfluc_getRateAndItsTangent
- 
- implicit none
- integer(pInt), intent(in) :: &
-   ip, &                                                                                            !< integration point number
-   el                                                                                               !< element number
- real(pReal),   intent(in) :: &
-   Cv
- integer(pInt) :: &
-   phase, &
-   grain, &
-   source
- real(pReal) :: &
-   CvDot, dCvDot_dCv, localCvDot, dLocalCvDot_dCv  
-
- CvDot = 0.0_pReal
- dCvDot_dCv = 0.0_pReal
- do grain = 1, homogenization_Ngrains(mappingHomogenization(2,ip,el))
-   phase = phaseAt(grain,ip,el)
-   do source = 1_pInt, phase_Nsources(phase)
-     select case(phase_source(source,phase))                                                   
-       case (SOURCE_vacancy_phenoplasticity_ID)
-        call source_vacancy_phenoplasticity_getRateAndItsTangent  (localCvDot, dLocalCvDot_dCv, grain, ip,  el)
-
-       case (SOURCE_vacancy_irradiation_ID)
-        call source_vacancy_irradiation_getRateAndItsTangent  (localCvDot, dLocalCvDot_dCv, grain, ip,  el)
-
-       case (SOURCE_vacancy_thermalfluc_ID)
-        call source_vacancy_thermalfluc_getRateAndItsTangent(localCvDot, dLocalCvDot_dCv, grain, ip,  el)
-
-     end select
-     CvDot = CvDot + localCvDot
-     dCvDot_dCv = dCvDot_dCv + dLocalCvDot_dCv
-   enddo  
- enddo
- 
- CvDot = CvDot/real(homogenization_Ngrains(mappingHomogenization(2,ip,el)),pReal)
- dCvDot_dCv = dCvDot_dCv/real(homogenization_Ngrains(mappingHomogenization(2,ip,el)),pReal)
- 
-end subroutine vacancyflux_isochempot_getSourceAndItsTangent
-
-!--------------------------------------------------------------------------------------------------
-!> @brief return array of vacancy transport results
-!--------------------------------------------------------------------------------------------------
-function vacancyflux_isochempot_postResults(ip,el)
- use material, only: &
-   mappingHomogenization, &
-   vacancyflux_typeInstance, &
-   vacancyConc, &
-   vacancyfluxMapping
-
- implicit none
- integer(pInt),              intent(in) :: &
-   ip, &                                                                                            !< integration point
-   el                                                                                               !< element
- real(pReal), dimension(vacancyflux_isochempot_sizePostResults(vacancyflux_typeInstance(mappingHomogenization(2,ip,el)))) :: &
-   vacancyflux_isochempot_postResults
-
- integer(pInt) :: &
-   instance, homog, offset, o, c
-   
- homog     = mappingHomogenization(2,ip,el)
- offset    = vacancyfluxMapping(homog)%p(ip,el)
- instance  = vacancyflux_typeInstance(homog)
-
- c = 0_pInt
- vacancyflux_isochempot_postResults = 0.0_pReal
-
- do o = 1_pInt,vacancyflux_isochempot_Noutput(instance)
-    select case(vacancyflux_isochempot_outputID(o,instance))
- 
-      case (vacancyconc_ID)
-        vacancyflux_isochempot_postResults(c+1_pInt) = vacancyConc(homog)%p(offset)
-        c = c + 1
-    end select
- enddo
-end function vacancyflux_isochempot_postResults
-
-end module vacancyflux_isochempot

src/vacancyflux_isoconc.f90

@@ -1,62 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief material subroutine for constant vacancy concentration
-!--------------------------------------------------------------------------------------------------
-module vacancyflux_isoconc
-
- implicit none
- private
- 
- public :: &
-   vacancyflux_isoconc_init
-
-contains
-
-!--------------------------------------------------------------------------------------------------
-!> @brief allocates all neccessary fields, reads information from material configuration file
-!--------------------------------------------------------------------------------------------------
-subroutine vacancyflux_isoconc_init()
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
- use, intrinsic :: iso_fortran_env, only: &
-   compiler_version, &
-   compiler_options
-#endif
- use prec, only: &
-   pReal, &
-   pInt 
- use IO, only: &
-   IO_timeStamp
- use material
- use config
- 
- implicit none
- integer(pInt) :: &
-   homog, &
-   NofMyHomog
-
- write(6,'(/,a)')   ' <<<+-  vacancyflux_'//VACANCYFLUX_isoconc_label//' init  -+>>>'
- write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-#include "compilation_info.f90"
-
- initializeInstances: do homog = 1_pInt, material_Nhomogenization
-   
-   myhomog: if (vacancyflux_type(homog) == VACANCYFLUX_isoconc_ID) then
-     NofMyHomog = count(material_homog == homog)
-     vacancyfluxState(homog)%sizeState = 0_pInt
-     vacancyfluxState(homog)%sizePostResults = 0_pInt
-     allocate(vacancyfluxState(homog)%state0   (0_pInt,NofMyHomog))
-     allocate(vacancyfluxState(homog)%subState0(0_pInt,NofMyHomog))
-     allocate(vacancyfluxState(homog)%state    (0_pInt,NofMyHomog))
-     
-     deallocate(vacancyConc    (homog)%p)
-     allocate  (vacancyConc    (homog)%p(1), source=vacancyflux_initialCv(homog))
-     deallocate(vacancyConcRate(homog)%p)
-     allocate  (vacancyConcRate(homog)%p(1), source=0.0_pReal)
-
-   endif myhomog
- enddo initializeInstances
-
-
-end subroutine vacancyflux_isoconc_init
-
-end module vacancyflux_isoconc