Merge branch 'development' into python-style

.gitattributes

@@ -8,3 +8,10 @@
 *.jpg binary
 *.hdf5 binary
 *.pdf binary
+
+# ignore files from MSC.Marc in language statistics
+installation/mods_MarcMentat/* linguist-vendored
+src/MarcInclude/*              linguist-vendored
+
+# ignore reference files for tests in language statistics
+python/tests/reference/*       linguist-vendored

.gitlab-ci.yml

@@ -104,7 +104,7 @@ checkout:
     - release
 
 ###################################################################################################
-Pytest:
+Pytest_python:
   stage: python
   script:
     - cd $DAMASKROOT/python
@@ -142,13 +142,6 @@ Pre_General:
     - master
     - release
 
-grid_geometryPacking:
-  stage: preprocessing
-  script: grid_geometryPacking/test.py
-  except:
-    - master
-    - release
-
 ###################################################################################################
 Post_AverageDown:
   stage: postprocessing
@@ -385,6 +378,15 @@ Phenopowerlaw_singleSlip:
     - master
     - release
 
+Pytest_grid:
+  stage: grid
+  script:
+    - cd pytest
+    - pytest
+  except:
+    - master
+    - release
+
 ###################################################################################################
 Marc_compileIfort:
   stage: compileMarc

PRIVATE

@@ -1 +1 @@
-Subproject commit ec615d249d39e5d01446b01ab9a5b7e7601340ad
+Subproject commit 9573ce7bd2c1a7188c1aac5b83aa76d480c2bdb0

VERSION

@@ -1 +1 @@
-v2.0.3-1726-gef4b7437
+v2.0.3-1808-g13c3ce00

examples/ConfigFiles/Phase_Phenopowerlaw_multiField.config

@@ -1,49 +0,0 @@
-[Aluminum]
-elasticity              hooke
-plasticity              phenopowerlaw
-
-(output)                resistance_slip
-(output)                shearrate_slip
-(output)                resolvedstress_slip
-(output)                accumulated_shear_slip
-(output)                resistance_twin
-(output)                shearrate_twin
-(output)                resolvedstress_twin
-(output)                accumulated_shear_twin
-
-lattice_structure       fcc
-Nslip                   12                # per family
-Ntwin                   0                # per family
-
-c11                     106.75e9
-c12                     60.41e9
-c44                     28.34e9
-
-gdot0_slip              0.001
-n_slip                  20
-tau0_slip               31e6                # per family
-tausat_slip             63e6                # per family
-a_slip                  2.25
-gdot0_twin              0.001
-n_twin                  20
-tau0_twin               31e6                # per family
-h0_slipslip             75e6
-interaction_slipslip    1 1 1.4 1.4 1.4 1.4
-atol_resistance         1
-
-(stiffness_degradation) damage
-(stiffness_degradation) porosity
-{./Phase_Damage.config}
-{./Phase_Thermal.config}
-{./Phase_Vacancy.config}
-{./Phase_Porosity.config}
-{./Phase_Hydrogen.config}
-{./Source_Damage_IsoBrittle.config}
-{./Source_Thermal_Dissipation.config}
-{./Source_Vacancy_PhenoPlasticity.config}
-{./Source_Vacancy_Irradiation.config}
-{./Kinematics_Thermal_Expansion.config}
-{./Kinematics_Vacancy_Strain.config}
-{./Kinematics_Hydrogen_Strain.config}
-
-

processing/post/DADF5_postResults.py

@@ -52,15 +52,15 @@ for filename in options.filenames:
     table = damask.Table(np.ones(np.product(results.grid),dtype=int)*int(inc[3:]),{'inc':(1,)})
     table.add('pos',coords.reshape((-1,3)))
 
-    results.set_visible('materialpoints',False)
+    results.pick('materialpoints',False)
-    results.set_visible('constituents',  True)
+    results.pick('constituents',  True)
     for label in options.con:
       x = results.get_dataset_location(label)
       if len(x) != 0:
         table.add(label,results.read_dataset(x,0,plain=True).reshape((results.grid.prod(),-1)))
 
-    results.set_visible('constituents',  False)
+    results.pick('constituents',  False)
-    results.set_visible('materialpoints',True)
+    results.pick('materialpoints',True)
     for label in options.mat:
       x = results.get_dataset_location(label)
       if len(x) != 0:

processing/post/addCauchy.py

@@ -42,8 +42,8 @@ for name in filenames:
 
     table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
     table.add('Cauchy',
-              damask.mechanics.Cauchy(table.get(options.defgrad).reshape(-1,3,3),
+              damask.mechanics.Cauchy(table.get(options.stress ).reshape(-1,3,3),
-                                      table.get(options.stress ).reshape(-1,3,3)).reshape(-1,9),
+                                      table.get(options.defgrad).reshape(-1,3,3)).reshape(-1,9),
               scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_ASCII(sys.stdout if name is None else name)

processing/post/addPK2.py

@@ -43,8 +43,8 @@ for name in filenames:
     table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
 
     table.add('S',
-              damask.mechanics.PK2(table.get(options.defgrad).reshape(-1,3,3),
+              damask.mechanics.PK2(table.get(options.stress ).reshape(-1,3,3),
-                                   table.get(options.stress ).reshape(-1,3,3)).reshape(-1,9),
+                                   table.get(options.defgrad).reshape(-1,3,3)).reshape(-1,9),
               scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_ASCII(sys.stdout if name is None else name)

processing/post/addSpectralDecomposition.py

@@ -2,6 +2,7 @@
 
 import os
 import sys
+from io import StringIO
 from optparse import OptionParser
 
 import numpy as np
@@ -33,69 +34,27 @@ parser.add_option('--no-check',
 
 parser.set_defaults(rh = True,
                     )
+
 (options,filenames) = parser.parse_args()
-
-if options.tensor is None:
-  parser.error('no data column specified.')
-
-# --- loop over input files -------------------------------------------------------------------------
-
 if filenames == []: filenames = [None]
 
 for name in filenames:
-  try:
+    damask.util.report(scriptName,name)
-    table = damask.ASCIItable(name = name,
-                              buffered = False)
-  except: continue
-  damask.util.report(scriptName,name)
 
-# ------------------------------------------ read header ------------------------------------------
+    table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
 
-  table.head_read()
+    for tensor in options.tensor:
 
+        t = table.get(tensor).reshape(-1,3,3)
+        (u,v) = np.linalg.eigh(damask.mechanics.symmetric(t))
+        if options.rh: v[np.linalg.det(v) < 0.0,:,2] *= -1.0
 
-# ------------------------------------------ assemble header 1 ------------------------------------
+        for i,o in enumerate(['Min','Mid','Max']):
+            table.add('eigval{}({})'.format(o,tensor),u[:,i],
+                      scriptID+' '+' '.join(sys.argv[1:]))
 
-  items = {
+        for i,o in enumerate(['Min','Mid','Max']):
-            'tensor': {'dim': 9, 'shape': [3,3], 'labels':options.tensor, 'column': []},
+            table.add('eigvec{}({})'.format(o,tensor),v[:,:,i],
-          }
+                      scriptID+' '+' '.join(sys.argv[1:]))
-  errors  = []
+        
-  remarks = []
+    table.to_ASCII(sys.stdout if name is None else name)
-  
-  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]['column'].append(table.label_index(what))
-        for order in ['Min','Mid','Max']:
-          table.labels_append(['eigval{}({})'.format(order,what)])                                         # extend ASCII header with new labels
-        for order in ['Min','Mid','Max']:
-          table.labels_append(['{}_eigvec{}({})'.format(i+1,order,what) for i in range(3)])                # extend ASCII header with new labels
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors  != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-
-# ------------------------------------------ assemble header 2 ------------------------------------
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.head_write()
-
-# ------------------------------------------ process data -----------------------------------------
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    for type, data in items.items():
-      for column in data['column']:
-        (u,v) = np.linalg.eigh(np.array(list(map(float,table.data[column:column+data['dim']]))).reshape(data['shape']))
-        if options.rh and np.dot(np.cross(v[:,0], v[:,1]), v[:,2]) < 0.0 : v[:, 2] *= -1.0          # ensure right-handed eigenvector basis
-        table.data_append(list(u))                                                                  # vector of max,mid,min eigval
-        table.data_append(list(v.transpose().reshape(data['dim'])))                                 # 3x3=9 combo vector of max,mid,min eigvec coordinates
-    outputAlive = table.data_write()                                                                # output processed line in accordance with column labeling
-
-# ------------------------------------------ output finalization -----------------------------------
-
-  table.close()                                                                                     # close input ASCII table (works for stdin)

processing/post/permuteData.py

@@ -83,7 +83,7 @@ for name in filenames:
        
 # ------------------------------------------ assemble header ---------------------------------------
 
-  randomSeed = int(os.urandom(4).encode('hex'), 16) if options.randomSeed is None else options.randomSeed         # random seed per file
+  randomSeed = int(os.urandom(4).hex(), 16) if options.randomSeed is None else options.randomSeed   # random seed per file
   np.random.seed(randomSeed)
 
   table.info_append([scriptID + '\t' + ' '.join(sys.argv[1:]),

processing/pre/seeds_fromDistribution.py

@@ -1,11 +1,9 @@
 #!/usr/bin/env python3
-# -*- coding: UTF-8 no BOM -*-
 
 import threading,time,os,sys,random
 import numpy as np
 from optparse import OptionParser
 from io import StringIO
-import binascii
 import damask
 
 scriptName = os.path.splitext(os.path.basename(__file__))[0]
@@ -16,9 +14,10 @@ currentSeedsName = None
 
 #---------------------------------------------------------------------------------------------------
 class myThread (threading.Thread):
-  """perturbes seed in seed file, performes Voronoi tessellation, evaluates, and updates best match"""
+  """Perturb seed in seed file, performes Voronoi tessellation, evaluates, and updates best match."""
 
   def __init__(self, threadID):
+    """Threading class with thread ID."""
     threading.Thread.__init__(self)
     self.threadID = threadID
 
@@ -215,20 +214,16 @@ options = parser.parse_args()[0]
 damask.util.report(scriptName,options.seedFile)
 
 if options.randomSeed is None:
-  options.randomSeed = int(binascii.hexlify(os.urandom(4)),16)
+  options.randomSeed = int(os.urandom(4).hex(),16)
 damask.util.croak(options.randomSeed)
 delta = (options.scale/options.grid[0],options.scale/options.grid[1],options.scale/options.grid[2])
 baseFile=os.path.splitext(os.path.basename(options.seedFile))[0]
 points = np.array(options.grid).prod().astype('float')
 
 # ----------- calculate target distribution and bin edges
-targetGeomFile = os.path.splitext(os.path.basename(options.target))[0]+'.geom'
+targetGeom = damask.Geom.from_file(os.path.splitext(os.path.basename(options.target))[0]+'.geom')
-targetGeomTable = damask.ASCIItable(targetGeomFile,None,labeled=False,readonly=True)
+nMicrostructures = len(np.unique(targetGeom.microstructure))
-targetGeomTable.head_read()
+targetVolFrac = np.bincount(targetGeom.microstructure.flatten())/targetGeom.grid.prod().astype(np.float)
-info,devNull =  targetGeomTable.head_getGeom()
-nMicrostructures = info['microstructures']
-targetVolFrac = np.bincount(targetGeomTable.microstructure_read(info['grid']))[1:nMicrostructures+1]/\
-                                                                       float(info['grid'].prod())
 target=[]
 for i in range(1,nMicrostructures+1):
   targetHist,targetBins = np.histogram(targetVolFrac,bins=i) #bin boundaries
@@ -252,13 +247,12 @@ initialGeomVFile = StringIO()
 initialGeomVFile.write(damask.util.execute('geom_fromVoronoiTessellation '+
                                ' -g '+' '.join(list(map(str, options.grid))),bestSeedsVFile)[0])
 initialGeomVFile.seek(0)
-initialGeomTable = damask.ASCIItable(initialGeomVFile,None,labeled=False,readonly=True)
+initialGeom = damask.Geom.from_file(initialGeomVFile)
-initialGeomTable.head_read()
-info,devNull =  initialGeomTable.head_getGeom()
 
-if info['microstructures'] != nMicrostructures: damask.util.croak('error. Microstructure count mismatch')
+if len(np.unique(targetGeom.microstructure)) != nMicrostructures:
+  damask.util.croak('error. Microstructure count mismatch')
 
-initialData = np.bincount(initialGeomTable.microstructure_read(info['grid']))/points
+initialData = np.bincount(initialGeom.microstructure.flatten())/points
 for i in range(nMicrostructures):
   initialHist = np.histogram(initialData,bins=target[i]['bins'])[0]
   target[i]['error']=np.sqrt(np.square(np.array(target[i]['histogram']-initialHist)).sum())
@@ -274,7 +268,7 @@ for i in range(nMicrostructures):
 
 
 if options.maxseeds < 1: 
-  maxSeeds = info['microstructures']
+  maxSeeds = len(np.unique(initialGeom.microstructure))
 else:
   maxSeeds = options.maxseeds
 

python/README

@@ -1,13 +0,0 @@
-DAMASK - The Düsseldorf Advanced Material Simulation Kit
-Visit damask.mpie.de for installation and usage instructions
-
-CONTACT INFORMATION
-
-Max-Planck-Institut für Eisenforschung GmbH
-Max-Planck-Str. 1
-40237 Düsseldorf
-Germany
-
-Email: DAMASK@mpie.de
-https://damask.mpie.de
-https://magit1.mpie.de

python/README

@@ -0,0 +1 @@
+../README

python/damask/__init__.py

@@ -14,9 +14,10 @@ from .asciitable  import ASCIItable       # noqa
 from .config      import Material         # noqa
 from .colormaps   import Colormap, Color  # noqa
 from .rotation    import Rotation         # noqa
-from .lattice     import Symmetry, Lattice # noqa
+from .lattice     import Symmetry, Lattice# noqa
 from .orientation import Orientation      # noqa
-from .dadf5       import DADF5            # noqa
+from .result      import Result           # noqa
+from .result      import Result as DADF5  # noqa
 
 from .geom        import Geom             # noqa
 from .solver      import Solver           # noqa

python/damask/asciitable.py

@@ -11,12 +11,12 @@ class ASCIItable():
   """Read and write to ASCII tables."""
 
   tmpext = '_tmp'                                                                                   # filename extension for in-place access
-  
+
 # ------------------------------------------------------------------
   def __init__(self,
                name    = None,
                outname = None,
-               buffered  = False,                                                                   # flush writes
+               buffered  = False,                                                                   # is ignored, only exists for compatibility reasons
                labeled   = True,                                                                    # assume table has labels
                readonly  = False,                                                                   # no reading from file
               ):
@@ -52,7 +52,7 @@ class ASCIItable():
 
     if   self.__IO__['in']  is None \
       or self.__IO__['out'] is None: raise IOError                                                 # complain if any required file access not possible
-     
+
 
 # ------------------------------------------------------------------
   def _removeCRLF(self,
@@ -63,7 +63,6 @@ class ASCIItable():
     except AttributeError:
       return str(string)
 
-
 # ------------------------------------------------------------------
   def _quote(self,
              what):
@@ -71,6 +70,7 @@ class ASCIItable():
     return '{quote}{content}{quote}'.format(
              quote   = ('"' if str(what)=='' or re.search(r"\s",str(what)) else ''),
              content = what)
+
 # ------------------------------------------------------------------
   def close(self,
             dismiss = False):
@@ -110,7 +110,7 @@ class ASCIItable():
   def head_read(self):
     """
     Get column labels.
-    
+
     by either reading the first row or,
     if keyword "head[*]" is present, the last line of the header
     """
@@ -121,7 +121,7 @@ class ASCIItable():
 
     firstline = self.__IO__['in'].readline().strip()
     m = re.search(r'(\d+)\s+head', firstline.lower())                                                # search for "head" keyword
-    
+
     if m:                                                                                           # proper ASCIItable format
 
       if self.__IO__['labeled']:                                                                    # table features labels
@@ -145,7 +145,7 @@ class ASCIItable():
       if self.__IO__['labeled']:                                                                    # table features labels
         self.tags = self.data                                                                       # get tags from last line in "header"...
         self.data_read()                                                                            # ...and remove from buffer
-        
+
     if self.__IO__['labeled']:                                                                      # table features tags
       self.__IO__['tags'] = list(self.tags)                                                         # backup tags (make COPY, not link)
 
@@ -163,7 +163,7 @@ class ASCIItable():
     if self.__IO__['labeled']:
       head.append('\t'.join(map(self._quote,self.tags)))
       if len(self.tags) == 0: raise ValueError('no labels present.')
-    
+
     return self.output_write(head)
 
 # ------------------------------------------------------------------
@@ -178,15 +178,11 @@ class ASCIItable():
             'grid':            lambda x: int(x),
             'size':            lambda x: float(x),
             'origin':          lambda x: float(x),
-            'homogenization':  lambda x: int(x),
-            'microstructures': lambda x: int(x),
               }
     info = {
             'grid':            np.zeros(3,'i'),
             'size':            np.zeros(3,'d'),
             'origin':          np.zeros(3,'d'),
-            'homogenization':  0,
-            'microstructures': 0,
            }
     extra_header = []
 
@@ -234,7 +230,7 @@ class ASCIItable():
              raw = False):
     """
     Tell abstract labels.
-    
+
     "x" for "1_x","2_x",... unless raw output is requested.
     operates on object tags or given list.
     """
@@ -347,7 +343,7 @@ class ASCIItable():
     """
     start = self.label_index(labels)
     dim   = self.label_dimension(labels)
-  
+
     return np.hstack([range(s,s+d) for s,d in zip(start,dim)]).astype(int) \
         if isinstance(labels, Iterable) and not isinstance(labels, str)    \
       else range(start,start+dim)
@@ -375,15 +371,6 @@ class ASCIItable():
     self.tags = list(self.__IO__['tags'])                                                           # restore label info found in header (as COPY, not link)
     self.__IO__['labeled'] = len(self.tags) > 0
 
-# ------------------------------------------------------------------
-  def data_skipLines(self,
-                     count):
-    """Wind forward by count number of lines."""
-    for i in range(count):
-      alive = self.data_read()
-
-    return alive
-
 # ------------------------------------------------------------------
   def data_read(self,
                 advance = True,
@@ -425,8 +412,8 @@ class ASCIItable():
       columns = []
       for i,(c,d) in enumerate(zip(indices[present],dimensions[present])):                          # for all valid labels ...
         # ... transparently add all components unless column referenced by number or with explicit dimension
-        columns += list(range(c,c + 
+        columns += list(range(c,c +
-                          (d if str(c) != str(labels[present[i]]) else 
+                          (d if str(c) != str(labels[present[i]]) else
                            1)))
       use = np.array(columns) if len(columns) > 0 else None
 
@@ -457,7 +444,7 @@ class ASCIItable():
         output = [fmt % value for value in row] if fmt else list(map(repr,row))
       except Exception:
         output = [fmt % row] if fmt else [repr(row)]
-      
+
       try:
         self.__IO__['out'].write(delimiter.join(output) + '\n')
       except Exception:
@@ -473,33 +460,3 @@ class ASCIItable():
         for item in what: self.data_append(item)
       except TypeError:
         self.data += [str(what)]
-
-# ------------------------------------------------------------------
-  def microstructure_read(self,
-                          grid,
-                          type = 'i',
-                          strict = False):
-    """Read microstructure data (from .geom format)."""
-    def datatype(item):
-      return int(item) if type.lower() == 'i' else float(item)
-      
-    N = grid.prod()                                                                          # expected number of microstructure indices in data
-    microstructure = np.zeros(N,type)                                                        # initialize as flat array
-
-    i = 0
-    while i < N and self.data_read():
-      items = self.data
-      if len(items) > 2:
-        if   items[1].lower() == 'of':
-          items = np.ones(datatype(items[0]))*datatype(items[2])
-        elif items[1].lower() == 'to':
-          items = np.linspace(datatype(items[0]),datatype(items[2]),
-                              abs(datatype(items[2])-datatype(items[0]))+1,dtype=int)
-        else:                          items = list(map(datatype,items))
-      else:                            items = list(map(datatype,items))
-
-      s = min(len(items), N-i)                                                              # prevent overflow of microstructure array
-      microstructure[i:i+s] = items[:s]
-      i += len(items)
-
-    return (microstructure, i == N and not self.data_read()) if strict else microstructure  # check for proper point count and end of file

python/damask/environment.py

@@ -8,7 +8,7 @@ class Environment():
     def __init__(self):
         """Read and provide values of DAMASK configuration."""
         self.options = {}
-        self.get_options()
+        self.__get_options()
 
     def relPath(self,relative = '.'):
         return os.path.join(self.rootDir(),relative)
@@ -16,7 +16,7 @@ class Environment():
     def rootDir(self):
         return os.path.normpath(os.path.join(os.path.realpath(__file__),'../../../'))
 
-    def get_options(self):
+    def __get_options(self):
         for item in ['DAMASK_NUM_THREADS',
                      'MSC_ROOT',
                      'MARC_VERSION',

python/damask/mechanics.py

@@ -1,11 +1,11 @@
 import numpy as np
 
-def Cauchy(F,P):
+def Cauchy(P,F):
     """
-    Return Cauchy stress calculated from 1. Piola-Kirchhoff stress and deformation gradient.
+    Return Cauchy stress calculated from first Piola-Kirchhoff stress and deformation gradient.
-      
+
     Resulting tensor is symmetrized as the Cauchy stress needs to be symmetric.
-    
+
     Parameters
     ----------
     F : numpy.array of shape (:,3,3) or (3,3)
@@ -21,32 +21,189 @@ def Cauchy(F,P):
     return symmetric(sigma)
 
 
-def PK2(F,P):
+def deviatoric_part(T):
     """
-    Return 2. Piola-Kirchhoff stress calculated from 1. Piola-Kirchhoff stress and deformation gradient.
+    Return deviatoric part of a tensor.
-      
+
+    Parameters
+    ----------
+    T : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the deviatoric part is computed.
+
+    """
+    return T - np.eye(3)*spherical_part(T) if np.shape(T) == (3,3) else \
+           T - np.einsum('ijk,i->ijk',np.broadcast_to(np.eye(3),[T.shape[0],3,3]),spherical_part(T))
+
+
+def eigenvalues(T_sym):
+    """
+    Return the eigenvalues, i.e. principal components, of a symmetric tensor.
+
+    The eigenvalues are sorted in ascending order, each repeated according to
+    its multiplicity.
+
+    Parameters
+    ----------
+    T_sym : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric tensor of which the eigenvalues are computed.
+
+    """
+    return np.linalg.eigvalsh(symmetric(T_sym))
+
+
+def eigenvectors(T_sym,RHS=False):
+    """
+    Return eigenvectors of a symmetric tensor.
+
+    The eigenvalues are sorted in ascending order of their associated eigenvalues.
+
+    Parameters
+    ----------
+    T_sym : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric tensor of which the eigenvectors are computed.
+    RHS: bool, optional
+      Enforce right-handed coordinate system. Default is False.
+
+    """
+    (u,v) = np.linalg.eigh(symmetric(T_sym))
+
+    if RHS:
+        if np.shape(T_sym) == (3,3):
+            if np.linalg.det(v) < 0.0: v[:,2] *= -1.0
+        else:
+            v[np.linalg.det(v) < 0.0,:,2] *= -1.0
+    return v
+
+
+def left_stretch(T):
+    """
+    Return the left stretch of a tensor.
+
+    Parameters
+    ----------
+    T : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the left stretch is computed.
+
+    """
+    return __polar_decomposition(T,'V')[0]
+
+
+def maximum_shear(T_sym):
+    """
+    Return the maximum shear component of a symmetric tensor.
+
+    Parameters
+    ----------
+    T_sym : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric tensor of which the maximum shear is computed.
+
+    """
+    w = eigenvalues(T_sym)
+    return (w[0] - w[2])*0.5 if np.shape(T_sym) == (3,3) else \
+           (w[:,0] - w[:,2])*0.5
+
+
+def Mises_strain(epsilon):
+    """
+    Return the Mises equivalent of a strain tensor.
+
+    Parameters
+    ----------
+    epsilon : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric strain tensor of which the von Mises equivalent is computed.
+
+    """
+    return __Mises(epsilon,2.0/3.0)
+
+
+def Mises_stress(sigma):
+    """
+    Return the Mises equivalent of a stress tensor.
+
+    Parameters
+    ----------
+    sigma : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric stress tensor of which the von Mises equivalent is computed.
+
+    """
+    return __Mises(sigma,3.0/2.0)
+
+
+def PK2(P,F):
+    """
+    Calculate second Piola-Kirchhoff stress from first Piola-Kirchhoff stress and deformation gradient.
+
     Parameters
     ----------
-    F : numpy.array of shape (:,3,3) or (3,3)
-      Deformation gradient.
     P : numpy.array of shape (:,3,3) or (3,3)
       1. Piola-Kirchhoff stress.
+    F : numpy.array of shape (:,3,3) or (3,3)
+      Deformation gradient.
 
     """
     if np.shape(F) == np.shape(P) == (3,3):
         S = np.dot(np.linalg.inv(F),P)
     else:
         S = np.einsum('ijk,ikl->ijl',np.linalg.inv(F),P)
-    return S
+    return symmetric(S)
+
+
+def right_stretch(T):
+    """
+    Return the right stretch of a tensor.
+
+    Parameters
+    ----------
+    T : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the right stretch is computed.
+
+    """
+    return __polar_decomposition(T,'U')[0]
+
+
+def rotational_part(T):
+    """
+    Return the rotational part of a tensor.
+
+    Parameters
+    ----------
+    T : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the rotational part is computed.
+
+    """
+    return __polar_decomposition(T,'R')[0]
+
+
+def spherical_part(T,tensor=False):
+    """
+    Return spherical (hydrostatic) part of a tensor.
+
+    Parameters
+    ----------
+    T : numpy.array of shape (:,3,3) or (3,3)
+      Tensor of which the hydrostatic part is computed.
+    tensor : bool, optional
+      Map spherical part onto identity tensor. Default is false
+
+    """
+    if T.shape == (3,3):
+        sph = np.trace(T)/3.0
+        return sph if not tensor else np.eye(3)*sph
+    else:
+        sph = np.trace(T,axis1=1,axis2=2)/3.0
+        if not tensor:
+            return sph
+        else:
+            return np.einsum('ijk,i->ijk',np.broadcast_to(np.eye(3),(T.shape[0],3,3)),sph)
 
 
 def strain_tensor(F,t,m):
     """
     Return strain tensor calculated from deformation gradient.
-      
+
     For details refer to https://en.wikipedia.org/wiki/Finite_strain_theory and
     https://de.wikipedia.org/wiki/Verzerrungstensor
-    
+
     Parameters
     ----------
     F : numpy.array of shape (:,3,3) or (3,3)
@@ -64,209 +221,87 @@ def strain_tensor(F,t,m):
     elif t == 'U':
         C   = np.matmul(transpose(F_),F_)
         w,n = np.linalg.eigh(C)
-    
+
     if   m > 0.0:
-        eps = 1.0/(2.0*abs(m)) * (+ np.matmul(n,np.einsum('ij,ikj->ijk',w**m,n)) 
+        eps = 1.0/(2.0*abs(m)) * (+ np.matmul(n,np.einsum('ij,ikj->ijk',w**m,n))
                                   - np.broadcast_to(np.eye(3),[F_.shape[0],3,3]))
     elif m < 0.0:
         eps = 1.0/(2.0*abs(m)) * (- np.matmul(n,np.einsum('ij,ikj->ijk',w**m,n))
                                   + np.broadcast_to(np.eye(3),[F_.shape[0],3,3]))
     else:
         eps = np.matmul(n,np.einsum('ij,ikj->ijk',0.5*np.log(w),n))
-      
+
     return eps.reshape((3,3)) if np.shape(F) == (3,3) else \
            eps
 
 
-def deviatoric_part(x):
+def symmetric(T):
-    """
-    Return deviatoric part of a tensor.
-      
-    Parameters
-    ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
-      Tensor of which the deviatoric part is computed.
-
-    """
-    return x - np.eye(3)*spherical_part(x) if np.shape(x) == (3,3) else \
-           x - np.einsum('ijk,i->ijk',np.broadcast_to(np.eye(3),[x.shape[0],3,3]),spherical_part(x)) 
-
-
-def spherical_part(x,tensor=False):
-    """
-    Return spherical (hydrostatic) part of a tensor.
-    
-    Parameters
-    ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
-      Tensor of which the hydrostatic part is computed.
-    tensor : bool, optional
-      Map spherical part onto identity tensor. Default is false
-
-    """
-    if x.shape == (3,3):
-        sph = np.trace(x)/3.0
-        return sph if not tensor else np.eye(3)*sph
-    else:
-        sph = np.trace(x,axis1=1,axis2=2)/3.0
-        if not tensor:
-            return sph
-        else:
-            return np.einsum('ijk,i->ijk',np.broadcast_to(np.eye(3),(x.shape[0],3,3)),sph)
-    
-    
-def Mises_stress(sigma):
-    """
-    Return the Mises equivalent of a stress tensor.
-    
-    Parameters
-    ----------
-    sigma : numpy.array of shape (:,3,3) or (3,3)
-      Symmetric stress tensor of which the von Mises equivalent is computed.
-
-    """
-    s = deviatoric_part(sigma)
-    return np.sqrt(3.0/2.0*(np.sum(s**2.0))) if np.shape(sigma) == (3,3) else \
-           np.sqrt(3.0/2.0*np.einsum('ijk->i',s**2.0))
-    
-    
-def Mises_strain(epsilon):
-    """
-    Return the Mises equivalent of a strain tensor.
-    
-    Parameters
-    ----------
-    epsilon : numpy.array of shape (:,3,3) or (3,3)
-      Symmetric strain tensor of which the von Mises equivalent is computed.
-
-    """
-    s = deviatoric_part(epsilon)
-    return np.sqrt(2.0/3.0*(np.sum(s**2.0))) if np.shape(epsilon) == (3,3) else \
-           np.sqrt(2.0/3.0*np.einsum('ijk->i',s**2.0))
-
-
-def symmetric(x):
     """
     Return the symmetrized tensor.
-    
+
     Parameters
     ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
+    T : numpy.array of shape (:,3,3) or (3,3)
       Tensor of which the symmetrized values are computed.
 
     """
-    return (x+transpose(x))*0.5
+    return (T+transpose(T))*0.5
 
 
-def maximum_shear(x):
+def transpose(T):
-    """
-    Return the maximum shear component of a symmetric tensor.
-    
-    Parameters
-    ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
-      Symmetric tensor of which the maximum shear is computed.
-
-    """
-    w = np.linalg.eigvalsh(symmetric(x))                                                            # eigenvalues in ascending order
-    return (w[2] - w[0])*0.5 if np.shape(x) == (3,3) else \
-           (w[:,2] - w[:,0])*0.5
-    
-    
-def principal_components(x):
-    """
-    Return the principal components of a symmetric tensor.
-    
-    The principal components (eigenvalues) are sorted in descending order, each repeated according to
-    its multiplicity.
-    
-    Parameters
-    ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
-      Symmetric tensor of which the principal compontents are computed.
-
-    """
-    w = np.linalg.eigvalsh(symmetric(x))                                                            # eigenvalues in ascending order
-    return w[::-1] if np.shape(x) == (3,3) else \
-           w[:,::-1]
-    
-    
-def transpose(x):
     """
     Return the transpose of a tensor.
-      
+
     Parameters
     ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
+    T : numpy.array of shape (:,3,3) or (3,3)
       Tensor of which the transpose is computed.
 
     """
-    return x.T if np.shape(x) == (3,3) else \
+    return T.T if np.shape(T) == (3,3) else \
-           np.transpose(x,(0,2,1))
+           np.transpose(T,(0,2,1))
 
 
-def rotational_part(x):
+def __polar_decomposition(T,requested):
-    """
-    Return the rotational part of a tensor.
-      
-    Parameters
-    ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
-      Tensor of which the rotational part is computed.
-
-    """
-    return __polar_decomposition(x,'R')[0]
-
-
-def left_stretch(x):
-    """
-    Return the left stretch of a tensor.
-      
-    Parameters
-    ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
-      Tensor of which the left stretch is computed.
-
-    """
-    return __polar_decomposition(x,'V')[0]
-  
-  
-def right_stretch(x):
-    """
-    Return the right stretch of a tensor.
-      
-    Parameters
-    ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
-      Tensor of which the right stretch is computed.
-
-    """
-    return __polar_decomposition(x,'U')[0]
-
-
-def __polar_decomposition(x,requested):
     """
     Singular value decomposition.
-      
+
     Parameters
     ----------
-    x : numpy.array of shape (:,3,3) or (3,3)
+    T : numpy.array of shape (:,3,3) or (3,3)
       Tensor of which the singular values are computed.
     requested : iterable of str
-      Requested outputs: ‘R’ for the rotation tensor, 
+      Requested outputs: ‘R’ for the rotation tensor,
       ‘V’ for left stretch tensor and ‘U’ for right stretch tensor.
 
     """
-    u, s, vh = np.linalg.svd(x)
+    u, s, vh = np.linalg.svd(T)
-    R = np.dot(u,vh) if np.shape(x) == (3,3) else \
+    R = np.dot(u,vh) if np.shape(T) == (3,3) else \
         np.einsum('ijk,ikl->ijl',u,vh)
-    
+
     output = []
     if 'R' in requested:
         output.append(R)
     if 'V' in requested:
-        output.append(np.dot(x,R.T) if np.shape(x) == (3,3) else np.einsum('ijk,ilk->ijl',x,R))
+        output.append(np.dot(T,R.T) if np.shape(T) == (3,3) else np.einsum('ijk,ilk->ijl',T,R))
     if 'U' in requested:
-        output.append(np.dot(R.T,x) if np.shape(x) == (3,3) else np.einsum('ikj,ikl->ijl',R,x))
+        output.append(np.dot(R.T,T) if np.shape(T) == (3,3) else np.einsum('ikj,ikl->ijl',R,T))
-    
+
     return tuple(output)
+
+
+def __Mises(T_sym,s):
+    """
+    Base equation for Mises equivalent of a stres or strain tensor.
+
+    Parameters
+    ----------
+    T_sym : numpy.array of shape (:,3,3) or (3,3)
+      Symmetric tensor of which the von Mises equivalent is computed.
+    s : float
+      Scaling factor (2/3 for strain, 3/2 for stress).
+
+    """
+    d = deviatoric_part(T_sym)
+    return np.sqrt(s*(np.sum(d**2.0))) if np.shape(T_sym) == (3,3) else \
+           np.sqrt(s*np.einsum('ijk->i',d**2.0))

python/damask/table.py

@@ -32,7 +32,7 @@ class Table():
         """Label data individually, e.g. v v v ==> 1_v 2_v 3_v."""
         labels = []
         for label,shape in self.shapes.items():
-            size = np.prod(shape)
+            size = int(np.prod(shape))
             labels += ['{}{}'.format('' if size == 1 else '{}_'.format(i+1),label) for i in range(size)]
         self.data.columns = labels
         
@@ -41,14 +41,14 @@ class Table():
         """Label data condensed, e.g. 1_v 2_v 3_v ==> v v v."""
         labels = []
         for label,shape in self.shapes.items():
-            labels += [label] * np.prod(shape)
+            labels += [label] * int(np.prod(shape))
         self.data.columns = labels
 
 
     def __add_comment(self,label,shape,info):
         if info is not None:
             self.comments.append('{}{}: {}'.format(label,
-                                                   ' '+str(shape) if np.prod(shape) > 1 else '',
+                                                   ' '+str(shape) if np.prod(shape,dtype=int) > 1 else '',
                                                    info))
 
     

python/damask/util.py

@@ -3,14 +3,16 @@ import time
 import os
 import subprocess
 import shlex
+from fractions import Fraction
+from functools import reduce
 from optparse import Option
-from queue import Queue
+
-from threading import Thread
+import numpy as np
 
 class bcolors:
     """
     ASCII Colors (Blender code).
-    
+
     https://svn.blender.org/svnroot/bf-blender/trunk/blender/build_files/scons/tools/bcolors.py
     http://stackoverflow.com/questions/287871/print-in-terminal-with-colors-using-python
     """
@@ -104,6 +106,7 @@ def strikeout(what):
     """Formats string as strikeout."""
     return bcolors.CROSSOUT+srepr(what)+bcolors.ENDC
 
+
 def execute(cmd,
             streamIn = None,
             wd = './',
@@ -207,6 +210,24 @@ def progressBar(iteration, total, prefix='', bar_length=50):
     sys.stderr.flush()
  
 
+def scale_to_coprime(v):
+    """Scale vector to co-prime (relatively prime) integers."""
+    MAX_DENOMINATOR = 1000
+  
+    def get_square_denominator(x):
+        """Denominator of the square of a number."""
+        return Fraction(x ** 2).limit_denominator(MAX_DENOMINATOR).denominator
+  
+    def lcm(a, b):
+        """Least common multiple."""
+        return a * b // np.gcd(a, b)
+  
+    denominators = [int(get_square_denominator(i)) for i in v]
+    s = reduce(lcm, denominators) ** 0.5
+    m = (np.array(v)*s).astype(np.int)
+    return m//reduce(np.gcd,m)
+
+
 class return_message():
     """Object with formatted return message."""
     
@@ -226,56 +247,3 @@ class return_message():
         """Return message suitable for interactive shells."""
         return srepr(self.message)
 
-
-class ThreadPool:
-  """Pool of threads consuming tasks from a queue."""
-
-  class Worker(Thread):
-    """Thread executing tasks from a given tasks queue."""
-
-    def __init__(self, tasks):
-      """Worker for tasks."""
-      Thread.__init__(self)
-      self.tasks = tasks
-      self.daemon = True
-      self.start()
-
-    def run(self):
-      while True:
-        func, args, kargs = self.tasks.get()
-        try:
-          func(*args, **kargs)
-        except Exception as e:
-          # An exception happened in this thread
-          print(e)
-        finally:
-          # Mark this task as done, whether an exception happened or not
-          self.tasks.task_done()
-
-
-  def __init__(self, num_threads):
-    """
-    Thread pool.
-
-    Parameters
-    ----------
-    num_threads : int
-      number of threads
-
-    """
-    self.tasks = Queue(num_threads)
-    for _ in range(num_threads):
-      self.Worker(self.tasks)
-
-  def add_task(self, func, *args, **kargs):
-    """Add a task to the queue."""
-    self.tasks.put((func, args, kargs))
-
-  def map(self, func, args_list):
-    """Add a list of tasks to the queue."""
-    for args in args_list:
-      self.add_task(func, args)
-
-  def wait_completion(self):
-    """Wait for completion of all the tasks in the queue."""
-    self.tasks.join()

python/tests/test_DADF5.py

@@ -1,90 +0,0 @@
-import shutil
-import os
-
-import pytest
-import numpy as np
-
-from damask import DADF5
-from damask import mechanics
-
-@pytest.fixture
-def default(tmp_path,reference_dir):
-    """Small DADF5 file in temp location for modification."""
-    fname = '12grains6x7x8_tensionY.hdf5'
-    shutil.copy(os.path.join(reference_dir,fname),tmp_path)
-    f = DADF5(os.path.join(tmp_path,fname))
-    f.set_by_time(20.0,20.0)
-    return f
-
-@pytest.fixture
-def reference_dir(reference_dir_base):
-    """Directory containing reference results."""
-    return os.path.join(reference_dir_base,'DADF5')
-
-
-class TestDADF5:
-
-    def test_time_increments(self,default):
-        shape = default.read_dataset(default.get_dataset_location('F'),0).shape
-        default.set_by_time(0.0,20.0)
-        for i in default.iter_visible('increments'):
-           assert shape == default.read_dataset(default.get_dataset_location('F'),0).shape
-
-
-    def test_add_absolute(self,default):
-        default.add_absolute('Fe')
-        loc = {'Fe':   default.get_dataset_location('Fe'),
-               '|Fe|': default.get_dataset_location('|Fe|')}
-        in_memory = np.abs(default.read_dataset(loc['Fe'],0))
-        in_file   = default.read_dataset(loc['|Fe|'],0)
-        assert np.allclose(in_memory,in_file)
-
-    def test_add_calculation(self,default):
-        default.add_calculation('2.0*np.abs(#F#)-1.0','x','-','test')
-        loc = {'F':    default.get_dataset_location('F'),
-               'x':    default.get_dataset_location('x')}
-        in_memory = 2.0*np.abs(default.read_dataset(loc['F'],0))-1.0
-        in_file   = default.read_dataset(loc['x'],0)
-        assert np.allclose(in_memory,in_file)
-
-    def test_add_Cauchy(self,default):
-        default.add_Cauchy('P','F')
-        loc = {'F':    default.get_dataset_location('F'),
-               'P':    default.get_dataset_location('P'),
-               'sigma':default.get_dataset_location('sigma')}
-        in_memory = mechanics.Cauchy(default.read_dataset(loc['F'],0),
-                                     default.read_dataset(loc['P'],0))
-        in_file   = default.read_dataset(loc['sigma'],0)
-        assert np.allclose(in_memory,in_file)
-
-    def test_add_determinant(self,default):
-        default.add_determinant('P')
-        loc = {'P':     default.get_dataset_location('P'),
-               'det(P)':default.get_dataset_location('det(P)')}
-        in_memory = np.linalg.det(default.read_dataset(loc['P'],0)).reshape((-1,1))
-        in_file   = default.read_dataset(loc['det(P)'],0)
-        assert np.allclose(in_memory,in_file)
-
-    def test_add_deviator(self,default):
-        default.add_deviator('P')
-        loc = {'P'  :default.get_dataset_location('P'),
-               's_P':default.get_dataset_location('s_P')}
-        in_memory = mechanics.deviatoric_part(default.read_dataset(loc['P'],0))
-        in_file   = default.read_dataset(loc['s_P'],0)
-        assert np.allclose(in_memory,in_file)
-
-    def test_add_norm(self,default):
-        default.add_norm('F',1)
-        loc = {'F':    default.get_dataset_location('F'),
-               '|F|_1':default.get_dataset_location('|F|_1')}
-        in_memory = np.linalg.norm(default.read_dataset(loc['F'],0),ord=1,axis=(1,2),keepdims=True)
-        in_file   = default.read_dataset(loc['|F|_1'],0)
-        assert np.allclose(in_memory,in_file)
-
-    def test_add_spherical(self,default):
-        default.add_spherical('P')
-        loc = {'P':   default.get_dataset_location('P'),
-               'p_P': default.get_dataset_location('p_P')}
-        in_memory = mechanics.spherical_part(default.read_dataset(loc['P'],0)).reshape(-1,1)
-        in_file   = default.read_dataset(loc['p_P'],0)
-        assert np.allclose(in_memory,in_file)

python/tests/test_Result.py

@@ -0,0 +1,183 @@
+import shutil
+import os
+
+import pytest
+import numpy as np
+
+from damask import Result
+from damask import mechanics
+
+@pytest.fixture
+def default(tmp_path,reference_dir):
+    """Small Result file in temp location for modification."""
+    fname = '12grains6x7x8_tensionY.hdf5'
+    shutil.copy(os.path.join(reference_dir,fname),tmp_path)
+    f = Result(os.path.join(tmp_path,fname))
+    f.set_by_time(20.0,20.0)
+    return f
+
+@pytest.fixture
+def reference_dir(reference_dir_base):
+    """Directory containing reference results."""
+    return os.path.join(reference_dir_base,'Result')
+
+
+class TestResult:
+
+    def test_time_increments(self,default):
+        shape = default.read_dataset(default.get_dataset_location('F'),0).shape
+        default.set_by_time(0.0,20.0)
+        for i in default.iter_visible('increments'):
+           assert shape == default.read_dataset(default.get_dataset_location('F'),0).shape
+
+
+    def test_add_absolute(self,default):
+        default.add_absolute('Fe')
+        loc = {'Fe':   default.get_dataset_location('Fe'),
+               '|Fe|': default.get_dataset_location('|Fe|')}
+        in_memory = np.abs(default.read_dataset(loc['Fe'],0))
+        in_file   = default.read_dataset(loc['|Fe|'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_calculation(self,default):
+        default.add_calculation('x','2.0*np.abs(#F#)-1.0','-','my notes')
+        loc = {'F':    default.get_dataset_location('F'),
+               'x':    default.get_dataset_location('x')}
+        in_memory = 2.0*np.abs(default.read_dataset(loc['F'],0))-1.0
+        in_file   = default.read_dataset(loc['x'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_Cauchy(self,default):
+        default.add_Cauchy('P','F')
+        loc = {'F':    default.get_dataset_location('F'),
+               'P':    default.get_dataset_location('P'),
+               'sigma':default.get_dataset_location('sigma')}
+        in_memory = mechanics.Cauchy(default.read_dataset(loc['P'],0),
+                                     default.read_dataset(loc['F'],0))
+        in_file   = default.read_dataset(loc['sigma'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_determinant(self,default):
+        default.add_determinant('P')
+        loc = {'P':     default.get_dataset_location('P'),
+               'det(P)':default.get_dataset_location('det(P)')}
+        in_memory = np.linalg.det(default.read_dataset(loc['P'],0)).reshape((-1,1))
+        in_file   = default.read_dataset(loc['det(P)'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_deviator(self,default):
+        default.add_deviator('P')
+        loc = {'P'  :default.get_dataset_location('P'),
+               's_P':default.get_dataset_location('s_P')}
+        in_memory = mechanics.deviatoric_part(default.read_dataset(loc['P'],0))
+        in_file   = default.read_dataset(loc['s_P'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_eigenvalues(self,default):
+        default.add_Cauchy('P','F')
+        default.add_eigenvalues('sigma')
+        loc = {'sigma'        :default.get_dataset_location('sigma'),
+               'lambda(sigma)':default.get_dataset_location('lambda(sigma)')}
+        in_memory = mechanics.eigenvalues(default.read_dataset(loc['sigma'],0))
+        in_file   = default.read_dataset(loc['lambda(sigma)'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_eigenvectors(self,default):
+        default.add_Cauchy('P','F')
+        default.add_eigenvectors('sigma')
+        loc = {'sigma'   :default.get_dataset_location('sigma'),
+               'v(sigma)':default.get_dataset_location('v(sigma)')}
+        in_memory = mechanics.eigenvectors(default.read_dataset(loc['sigma'],0))
+        in_file   = default.read_dataset(loc['v(sigma)'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_maximum_shear(self,default):
+        default.add_Cauchy('P','F')
+        default.add_maximum_shear('sigma')
+        loc = {'sigma'           :default.get_dataset_location('sigma'),
+               'max_shear(sigma)':default.get_dataset_location('max_shear(sigma)')}
+        in_memory = mechanics.maximum_shear(default.read_dataset(loc['sigma'],0)).reshape(-1,1)
+        in_file   = default.read_dataset(loc['max_shear(sigma)'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_Mises_strain(self,default):
+        t = ['V','U'][np.random.randint(0,2)]
+        m = np.random.random()*2.0 - 1.0
+        default.add_strain_tensor('F',t,m)
+        label = 'epsilon_{}^{}(F)'.format(t,m)
+        default.add_Mises(label)
+        loc = {label      :default.get_dataset_location(label),
+               label+'_vM':default.get_dataset_location(label+'_vM')}
+        in_memory = mechanics.Mises_strain(default.read_dataset(loc[label],0)).reshape(-1,1)
+        in_file   = default.read_dataset(loc[label+'_vM'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_Mises_stress(self,default):
+        default.add_Cauchy('P','F')
+        default.add_Mises('sigma')
+        loc = {'sigma'   :default.get_dataset_location('sigma'),
+               'sigma_vM':default.get_dataset_location('sigma_vM')}
+        in_memory = mechanics.Mises_stress(default.read_dataset(loc['sigma'],0)).reshape(-1,1)
+        in_file   = default.read_dataset(loc['sigma_vM'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_norm(self,default):
+        default.add_norm('F',1)
+        loc = {'F':    default.get_dataset_location('F'),
+               '|F|_1':default.get_dataset_location('|F|_1')}
+        in_memory = np.linalg.norm(default.read_dataset(loc['F'],0),ord=1,axis=(1,2),keepdims=True)
+        in_file   = default.read_dataset(loc['|F|_1'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_PK2(self,default):
+        default.add_PK2('P','F')
+        loc = {'F':default.get_dataset_location('F'),
+               'P':default.get_dataset_location('P'),
+               'S':default.get_dataset_location('S')}
+        in_memory = mechanics.PK2(default.read_dataset(loc['P'],0),
+                                  default.read_dataset(loc['F'],0))
+        in_file   = default.read_dataset(loc['S'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_rotational_part(self,default):
+        default.add_rotational_part('F')
+        loc = {'F':    default.get_dataset_location('F'),
+               'R(F)': default.get_dataset_location('R(F)')}
+        in_memory = mechanics.rotational_part(default.read_dataset(loc['F'],0))
+        in_file   = default.read_dataset(loc['R(F)'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_spherical(self,default):
+        default.add_spherical('P')
+        loc = {'P':   default.get_dataset_location('P'),
+               'p_P': default.get_dataset_location('p_P')}
+        in_memory = mechanics.spherical_part(default.read_dataset(loc['P'],0)).reshape(-1,1)
+        in_file   = default.read_dataset(loc['p_P'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_strain(self,default):
+        t = ['V','U'][np.random.randint(0,2)]
+        m = np.random.random()*2.0 - 1.0
+        default.add_strain_tensor('F',t,m)
+        label = 'epsilon_{}^{}(F)'.format(t,m)
+        loc = {'F':   default.get_dataset_location('F'),
+               label: default.get_dataset_location(label)}
+        in_memory = mechanics.strain_tensor(default.read_dataset(loc['F'],0),t,m)
+        in_file   = default.read_dataset(loc[label],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_stretch_right(self,default):
+        default.add_stretch_tensor('F','U')
+        loc = {'F':    default.get_dataset_location('F'),
+               'U(F)': default.get_dataset_location('U(F)')}
+        in_memory = mechanics.right_stretch(default.read_dataset(loc['F'],0))
+        in_file   = default.read_dataset(loc['U(F)'],0)
+        assert np.allclose(in_memory,in_file)
+
+    def test_add_stretch_left(self,default):
+        default.add_stretch_tensor('F','V')
+        loc = {'F':    default.get_dataset_location('F'),
+               'V(F)': default.get_dataset_location('V(F)')}
+        in_memory = mechanics.left_stretch(default.read_dataset(loc['F'],0))
+        in_file   = default.read_dataset(loc['V(F)'],0)
+        assert np.allclose(in_memory,in_file)

python/tests/test_mechanics.py

@@ -2,187 +2,224 @@ import numpy as np
 from damask import mechanics
 
 class TestMechanics:
-   
+
     n = 1000
     c = np.random.randint(n)
-   
+
 
     def test_vectorize_Cauchy(self):
-         P = np.random.random((self.n,3,3))
+        P = np.random.random((self.n,3,3))
-         F = np.random.random((self.n,3,3))
+        F = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.Cauchy(F,P)[self.c],
+        assert np.allclose(mechanics.Cauchy(P,F)[self.c],
-                            mechanics.Cauchy(F[self.c],P[self.c]))
+                           mechanics.Cauchy(P[self.c],F[self.c]))
-
-
-    def test_vectorize_strain_tensor(self):
-         F = np.random.random((self.n,3,3))
-         t = ['V','U'][np.random.randint(0,2)]
-         m = np.random.random()*10. -5.0
-         assert np.allclose(mechanics.strain_tensor(F,t,m)[self.c],
-                            mechanics.strain_tensor(F[self.c],t,m))
-
 
     def test_vectorize_deviatoric_part(self):
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.deviatoric_part(x)[self.c],
+        assert np.allclose(mechanics.deviatoric_part(x)[self.c],
-                            mechanics.deviatoric_part(x[self.c]))
+                           mechanics.deviatoric_part(x[self.c]))
 
+    def test_vectorize_eigenvalues(self):
+        x = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.eigenvalues(x)[self.c],
+                           mechanics.eigenvalues(x[self.c]))
 
-    def test_vectorize_spherical_part(self):
+    def test_vectorize_eigenvectors(self):
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.spherical_part(x,True)[self.c],
+        assert np.allclose(mechanics.eigenvectors(x)[self.c],
-                            mechanics.spherical_part(x[self.c],True))
+                           mechanics.eigenvectors(x[self.c]))
-
-
-    def test_vectorize_Mises_stress(self):
-         sigma = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.Mises_stress(sigma)[self.c],
-                            mechanics.Mises_stress(sigma[self.c]))
-
-
-    def test_vectorize_Mises_strain(self):
-         epsilon = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.Mises_strain(epsilon)[self.c],
-                            mechanics.Mises_strain(epsilon[self.c]))
-
-
-    def test_vectorize_symmetric(self):
-         x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.symmetric(x)[self.c],
-                            mechanics.symmetric(x[self.c]))
-
-
-    def test_vectorize_maximum_shear(self):
-         x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.maximum_shear(x)[self.c],
-                            mechanics.maximum_shear(x[self.c]))
-
-
-    def test_vectorize_principal_components(self):
-         x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.principal_components(x)[self.c],
-                            mechanics.principal_components(x[self.c]))
-
-
-    def test_vectorize_transpose(self):
-         x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.transpose(x)[self.c],
-                            mechanics.transpose(x[self.c]))
-
-
-    def test_vectorize_rotational_part(self):
-         x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.rotational_part(x)[self.c],
-                            mechanics.rotational_part(x[self.c]))
-
 
     def test_vectorize_left_stretch(self):
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.left_stretch(x)[self.c],
+        assert np.allclose(mechanics.left_stretch(x)[self.c],
-                            mechanics.left_stretch(x[self.c]))
+                           mechanics.left_stretch(x[self.c]))
 
+    def test_vectorize_maximum_shear(self):
+        x = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.maximum_shear(x)[self.c],
+                           mechanics.maximum_shear(x[self.c]))
+
+    def test_vectorize_Mises_strain(self):
+        epsilon = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.Mises_strain(epsilon)[self.c],
+                           mechanics.Mises_strain(epsilon[self.c]))
+
+    def test_vectorize_Mises_stress(self):
+        sigma = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.Mises_stress(sigma)[self.c],
+                           mechanics.Mises_stress(sigma[self.c]))
+
+    def test_vectorize_PK2(self):
+        F = np.random.random((self.n,3,3))
+        P = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.PK2(P,F)[self.c],
+                           mechanics.PK2(P[self.c],F[self.c]))
 
     def test_vectorize_right_stretch(self):
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.right_stretch(x)[self.c],
+        assert np.allclose(mechanics.right_stretch(x)[self.c],
-                            mechanics.right_stretch(x[self.c]))
+                           mechanics.right_stretch(x[self.c]))
+
+    def test_vectorize_rotational_part(self):
+        x = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.rotational_part(x)[self.c],
+                           mechanics.rotational_part(x[self.c]))
+
+    def test_vectorize_spherical_part(self):
+        x = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.spherical_part(x,True)[self.c],
+                           mechanics.spherical_part(x[self.c],True))
+
+    def test_vectorize_strain_tensor(self):
+        F = np.random.random((self.n,3,3))
+        t = ['V','U'][np.random.randint(0,2)]
+        m = np.random.random()*10. -5.0
+        assert np.allclose(mechanics.strain_tensor(F,t,m)[self.c],
+                           mechanics.strain_tensor(F[self.c],t,m))
+
+    def test_vectorize_symmetric(self):
+        x = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.symmetric(x)[self.c],
+                           mechanics.symmetric(x[self.c]))
+
+    def test_vectorize_transpose(self):
+        x = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.transpose(x)[self.c],
+                           mechanics.transpose(x[self.c]))
 
 
     def test_Cauchy(self):
-         """Ensure Cauchy stress is symmetrized 1. Piola-Kirchhoff stress for no deformation."""
+        """Ensure Cauchy stress is symmetrized 1. Piola-Kirchhoff stress for no deformation."""
-         P = np.random.random((self.n,3,3))
+        P = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.Cauchy(np.broadcast_to(np.eye(3),(self.n,3,3)),P),
+        assert np.allclose(mechanics.Cauchy(P,np.broadcast_to(np.eye(3),(self.n,3,3))),
-                            mechanics.symmetric(P))
+                           mechanics.symmetric(P))
+
 
     def test_polar_decomposition(self):
-         """F = RU = VR."""
+        """F = RU = VR."""
-         F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.random((self.n,3,3))
+        F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.random((self.n,3,3))
-         R = mechanics.rotational_part(F)
+        R = mechanics.rotational_part(F)
-         V = mechanics.left_stretch(F)
+        V = mechanics.left_stretch(F)
-         U = mechanics.right_stretch(F)
+        U = mechanics.right_stretch(F)
-         assert np.allclose(np.matmul(R,U),
+        assert np.allclose(np.matmul(R,U),
-                            np.matmul(V,R))
+                           np.matmul(V,R))
-   
+
+
+    def test_PK2(self):
+        """Ensure 2. Piola-Kirchhoff stress is symmetrized 1. Piola-Kirchhoff stress for no deformation."""
+        P = np.random.random((self.n,3,3))
+        assert np.allclose(mechanics.PK2(P,np.broadcast_to(np.eye(3),(self.n,3,3))),
+                           mechanics.symmetric(P))
+
 
     def test_strain_tensor_no_rotation(self):
-         """Ensure that left and right stretch give same results for no rotation."""
+        """Ensure that left and right stretch give same results for no rotation."""
-         F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.random((self.n,3,3))
+        F = np.broadcast_to(np.eye(3),[self.n,3,3])*np.random.random((self.n,3,3))
-         m = np.random.random()*20.0-10.0
+        m = np.random.random()*20.0-10.0
-         assert np.allclose(mechanics.strain_tensor(F,'U',m),
+        assert np.allclose(mechanics.strain_tensor(F,'U',m),
-                            mechanics.strain_tensor(F,'V',m))
+                           mechanics.strain_tensor(F,'V',m))
-   
+
     def test_strain_tensor_rotation_equivalence(self):
-         """Ensure that left and right strain differ only by a rotation."""
+        """Ensure that left and right strain differ only by a rotation."""
-         F = np.broadcast_to(np.eye(3),[self.n,3,3]) + (np.random.random((self.n,3,3))*0.5 - 0.25)
+        F = np.broadcast_to(np.eye(3),[self.n,3,3]) + (np.random.random((self.n,3,3))*0.5 - 0.25)
-         m = np.random.random()*5.0-2.5
+        m = np.random.random()*5.0-2.5
-         assert np.allclose(np.linalg.det(mechanics.strain_tensor(F,'U',m)),
+        assert np.allclose(np.linalg.det(mechanics.strain_tensor(F,'U',m)),
-                            np.linalg.det(mechanics.strain_tensor(F,'V',m)))
+                           np.linalg.det(mechanics.strain_tensor(F,'V',m)))
 
     def test_strain_tensor_rotation(self):
-         """Ensure that pure rotation results in no strain."""
+        """Ensure that pure rotation results in no strain."""
-         F = mechanics.rotational_part(np.random.random((self.n,3,3)))
+        F = mechanics.rotational_part(np.random.random((self.n,3,3)))
-         t = ['V','U'][np.random.randint(0,2)]
+        t = ['V','U'][np.random.randint(0,2)]
-         m = np.random.random()*2.0 - 1.0
+        m = np.random.random()*2.0 - 1.0
-         assert np.allclose(mechanics.strain_tensor(F,t,m),
+        assert np.allclose(mechanics.strain_tensor(F,t,m),
-                            0.0)
+                           0.0)
-   
-    def test_rotation_determinant(self):
-         """
-         Ensure that the determinant of the rotational part is +- 1.
 
-         Should be +1, but random F might contain a reflection.
+    def test_rotation_determinant(self):
-         """
+        """
-         x = np.random.random((self.n,3,3))
+        Ensure that the determinant of the rotational part is +- 1.
-         assert np.allclose(np.abs(np.linalg.det(mechanics.rotational_part(x))),
+
-                            1.0)
+        Should be +1, but random F might contain a reflection.
+        """
+        x = np.random.random((self.n,3,3))
+        assert np.allclose(np.abs(np.linalg.det(mechanics.rotational_part(x))),
+                           1.0)
 
 
     def test_spherical_deviatoric_part(self):
-         """Ensure that full tensor is sum of spherical and deviatoric part."""
+        """Ensure that full tensor is sum of spherical and deviatoric part."""
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         sph = mechanics.spherical_part(x,True)
+        sph = mechanics.spherical_part(x,True)
-         assert np.allclose(sph + mechanics.deviatoric_part(x),
+        assert np.allclose(sph + mechanics.deviatoric_part(x),
-                            x)
+                           x)
 
     def test_deviatoric_Mises(self):
-         """Ensure that Mises equivalent stress depends only on deviatoric part."""
+        """Ensure that Mises equivalent stress depends only on deviatoric part."""
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         full = mechanics.Mises_stress(x)
+        full = mechanics.Mises_stress(x)
-         dev  = mechanics.Mises_stress(mechanics.deviatoric_part(x))
+        dev  = mechanics.Mises_stress(mechanics.deviatoric_part(x))
-         assert np.allclose(full,
+        assert np.allclose(full,
-                            dev)
+                           dev)
 
     def test_spherical_mapping(self):
-         """Ensure that mapping to tensor is correct."""
+        """Ensure that mapping to tensor is correct."""
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         tensor = mechanics.spherical_part(x,True)
+        tensor = mechanics.spherical_part(x,True)
-         scalar = mechanics.spherical_part(x)
+        scalar = mechanics.spherical_part(x)
-         assert np.allclose(np.linalg.det(tensor),
+        assert np.allclose(np.linalg.det(tensor),
-                            scalar**3.0)
+                           scalar**3.0)
 
     def test_spherical_Mises(self):
-         """Ensure that Mises equivalent strrain of spherical strain is 0."""
+        """Ensure that Mises equivalent strrain of spherical strain is 0."""
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         sph = mechanics.spherical_part(x,True)
+        sph = mechanics.spherical_part(x,True)
-         assert np.allclose(mechanics.Mises_strain(sph),
+        assert np.allclose(mechanics.Mises_strain(sph),
-                            0.0)
+                           0.0)
 
     def test_symmetric(self):
-         """Ensure that a symmetric tensor is half of the sum of a tensor and its transpose."""
+        """Ensure that a symmetric tensor is half of the sum of a tensor and its transpose."""
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.symmetric(x)*2.0,
+        assert np.allclose(mechanics.symmetric(x)*2.0,
-                            mechanics.transpose(x)+x)
+                           mechanics.transpose(x)+x)
 
 
     def test_transpose(self):
-         """Ensure that a symmetric tensor equals its transpose."""
+        """Ensure that a symmetric tensor equals its transpose."""
-         x = mechanics.symmetric(np.random.random((self.n,3,3)))
+        x = mechanics.symmetric(np.random.random((self.n,3,3)))
-         assert np.allclose(mechanics.transpose(x),
+        assert np.allclose(mechanics.transpose(x),
-                            x)
+                           x)
 
 
     def test_Mises(self):
-         """Ensure that equivalent stress is 3/2 of equivalent strain."""
+        """Ensure that equivalent stress is 3/2 of equivalent strain."""
-         x = np.random.random((self.n,3,3))
+        x = np.random.random((self.n,3,3))
-         assert np.allclose(mechanics.Mises_stress(x)/mechanics.Mises_strain(x),
+        assert np.allclose(mechanics.Mises_stress(x)/mechanics.Mises_strain(x),
-                            1.5)
+                           1.5)
+
+
+    def test_eigenvalues(self):
+        """Ensure that the characteristic polynomial can be solved."""
+        A = mechanics.symmetric(np.random.random((self.n,3,3)))
+        lambd = mechanics.eigenvalues(A)
+        s = np.random.randint(self.n)
+        for i in range(3):
+           assert np.allclose(np.linalg.det(A[s]-lambd[s,i]*np.eye(3)),.0)
+
+    def test_eigenvalues_and_vectors(self):
+        """Ensure that eigenvalues and -vectors are the solution to the characteristic polynomial."""
+        A = mechanics.symmetric(np.random.random((self.n,3,3)))
+        lambd = mechanics.eigenvalues(A)
+        x     = mechanics.eigenvectors(A)
+        s = np.random.randint(self.n)
+        for i in range(3):
+           assert np.allclose(np.dot(A[s]-lambd[s,i]*np.eye(3),x[s,:,i]),.0)
+
+    def test_eigenvectors_RHS(self):
+        """Ensure that RHS coordinate system does only change sign of determinant."""
+        A = mechanics.symmetric(np.random.random((self.n,3,3)))
+        LRHS = np.linalg.det(mechanics.eigenvectors(A,RHS=False))
+        RHS  = np.linalg.det(mechanics.eigenvectors(A,RHS=True))
+        assert np.allclose(np.abs(LRHS),RHS)
+
+    def test_spherical_no_shear(self):
+        """Ensure that sherical stress has max shear of 0.0."""
+        A = mechanics.spherical_part(mechanics.symmetric(np.random.random((self.n,3,3))),True)
+        assert np.allclose(mechanics.maximum_shear(A),0.0)

src/IO.f90

@@ -400,6 +400,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
       msg = 'number of values does not match'
     case (147)
       msg = 'not supported anymore'
+    case (148)
+      msg = 'Nconstituents mismatch between homogenization and microstructure'
 
 !--------------------------------------------------------------------------------------------------
 ! material error messages and related messages in mesh

src/constitutive_plastic_disloUCLA.f90

@@ -6,21 +6,10 @@
 !> @brief crystal plasticity model for bcc metals, especially Tungsten
 !--------------------------------------------------------------------------------------------------
 submodule(constitutive) plastic_disloUCLA
- 
+
   real(pReal), parameter :: &
     kB = 1.38e-23_pReal                                                                             !< Boltzmann constant in J/Kelvin
- 
+
-  enum, bind(c)
-    enumerator :: &
-      undefined_ID, &
-      rho_mob_ID, &
-      rho_dip_ID, &
-      dot_gamma_sl_ID, &
-      gamma_sl_ID, &
-      Lambda_sl_ID, &
-      tau_pass_ID
-  end enum
- 
   type :: tParameters
     real(pReal) :: &
       aTol_rho, &
@@ -28,7 +17,7 @@ submodule(constitutive) plastic_disloUCLA
       mu, &
       D_0, &                                                                                        !< prefactor for self-diffusion coefficient
       Q_cl                                                                                          !< activation energy for dislocation climb
-    real(pReal),                 dimension(:),  allocatable :: &
+    real(pReal),               allocatable, dimension(:) :: &
       rho_mob_0, &                                                                                  !< initial dislocation density
       rho_dip_0, &                                                                                  !< initial dipole density
       b_sl, &                                                                                       !< magnitude of burgers vector [m]
@@ -46,30 +35,30 @@ submodule(constitutive) plastic_disloUCLA
       kink_height, &                                                                                !< height of the kink pair
       w, &                                                                                          !< width of the kink pair
       omega                                                                                         !< attempt frequency for kink pair nucleation
-    real(pReal),                  dimension(:,:),  allocatable :: &
+    real(pReal),               allocatable, dimension(:,:) :: &
       h_sl_sl, &                                                                                    !< slip resistance from slip activity
       forestProjectionEdge
-    real(pReal),                  dimension(:,:,:),  allocatable :: &
+    real(pReal),               allocatable, dimension(:,:,:) :: &
       Schmid, &
       nonSchmid_pos, &
       nonSchmid_neg
     integer :: &
       sum_N_sl                                                                                      !< total number of active slip system
-    integer,                      dimension(:), allocatable :: &
+    integer,                   allocatable, dimension(:) :: &
       N_sl                                                                                          !< number of active slip systems for each family
-    integer(kind(undefined_ID)),  dimension(:),allocatable :: &
+    character(len=pStringLen), allocatable, dimension(:) :: &
-      outputID                                                                                      !< ID of each post result output
+      output
     logical :: &
       dipoleFormation                                                                               !< flag indicating consideration of dipole formation
   end type                                                                                          !< container type for internal constitutive parameters
- 
+
   type :: tDisloUCLAState
     real(pReal), dimension(:,:), pointer :: &
       rho_mob, &
       rho_dip, &
       gamma_sl
   end type tDisloUCLAState
- 
+
   type :: tDisloUCLAdependentState
     real(pReal), dimension(:,:), allocatable :: &
       Lambda_sl, &
@@ -88,41 +77,36 @@ contains
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief module initialization
+!> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_disloUCLA_init
- 
+
   integer :: &
     Ninstance, &
     p, i, &
     NipcMyPhase, &
     sizeState, sizeDotState, &
     startIndex, endIndex
- 
+
-  integer(kind(undefined_ID)) :: &
-    outputID
- 
   character(len=pStringLen) :: &
     extmsg = ''
-  character(len=pStringLen), dimension(:), allocatable :: &
+
-    outputs
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_DISLOUCLA_label//' init  -+>>>'; flush(6)
- 
+
-  write(6,'(/,a)')   ' <<<+-  plastic_'//PLASTICITY_DISLOUCLA_label//' init  -+>>>'
+  write(6,'(/,a)') ' Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
- 
+  write(6,'(a)')   ' https://dx.doi.org/10.1016/j.ijplas.2015.09.002'
-  write(6,'(/,a)')   ' Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
+
-  write(6,'(a)')     ' https://dx.doi.org/10.1016/j.ijplas.2015.09.002'
- 
   Ninstance = count(phase_plasticity == PLASTICITY_DISLOUCLA_ID)
   if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
     write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
- 
+
   allocate(param(Ninstance))
   allocate(state(Ninstance))
   allocate(dotState(Ninstance))
   allocate(dependentState(Ninstance))
- 
+
- 
+
   do p = 1, size(phase_plasticity)
     if (phase_plasticity(p) /= PLASTICITY_DISLOUCLA_ID) cycle
     associate(prm => param(phase_plasticityInstance(p)), &
@@ -134,9 +118,9 @@ module subroutine plastic_disloUCLA_init
 !--------------------------------------------------------------------------------------------------
 !  optional parameters that need to be defined
     prm%mu = lattice_mu(p)
- 
+
     prm%aTol_rho = config%getFloat('atol_rho')
- 
+
     ! sanity checks
     if (prm%aTol_rho <= 0.0_pReal) extmsg = trim(extmsg)//' atol_rho'
 
@@ -147,7 +131,7 @@ module subroutine plastic_disloUCLA_init
     slipActive: if (prm%sum_N_sl > 0) then
       prm%Schmid = lattice_SchmidMatrix_slip(prm%N_sl,config%getString('lattice_structure'),&
                                              config%getFloat('c/a',defaultVal=0.0_pReal))
- 
+
       if(trim(config%getString('lattice_structure')) == 'bcc') then
         prm%nonSchmidCoeff = config%getFloats('nonschmid_coefficients',&
                                                defaultVal = emptyRealArray)
@@ -158,20 +142,20 @@ module subroutine plastic_disloUCLA_init
         prm%nonSchmid_pos  = prm%Schmid
         prm%nonSchmid_neg  = prm%Schmid
       endif
- 
+
       prm%h_sl_sl     = lattice_interaction_SlipBySlip(prm%N_sl, &
                                                        config%getFloats('interaction_slipslip'), &
                                                        config%getString('lattice_structure'))
       prm%forestProjectionEdge = lattice_forestProjection_edge(prm%N_sl,config%getString('lattice_structure'),&
                                                                config%getFloat('c/a',defaultVal=0.0_pReal))
       prm%forestProjectionEdge = transpose(prm%forestProjectionEdge)
-      
+
       prm%rho_mob_0   = config%getFloats('rhoedge0',       requiredSize=size(prm%N_sl))
       prm%rho_dip_0   = config%getFloats('rhoedgedip0',    requiredSize=size(prm%N_sl))
       prm%v0          = config%getFloats('v0',             requiredSize=size(prm%N_sl))
       prm%b_sl        = config%getFloats('slipburgers',    requiredSize=size(prm%N_sl))
       prm%delta_F     = config%getFloats('qedge',          requiredSize=size(prm%N_sl))
- 
+
       prm%i_sl        = config%getFloats('clambdaslip',    requiredSize=size(prm%N_sl))
       prm%tau_0       = config%getFloats('tau_peierls',    requiredSize=size(prm%N_sl))
       prm%p           = config%getFloats('p_slip',         requiredSize=size(prm%N_sl), &
@@ -182,14 +166,14 @@ module subroutine plastic_disloUCLA_init
       prm%w           = config%getFloats('kink_width',     requiredSize=size(prm%N_sl))
       prm%omega       = config%getFloats('omega',          requiredSize=size(prm%N_sl))
       prm%B           = config%getFloats('friction_coeff', requiredSize=size(prm%N_sl))
- 
+
       prm%D                   = config%getFloat('grainsize')
       prm%D_0                 = config%getFloat('d0')
       prm%Q_cl                = config%getFloat('qsd')
       prm%atomicVolume        = config%getFloat('catomicvolume')       * prm%b_sl**3.0_pReal
       prm%D_a                 = config%getFloat('cedgedipmindistance') * prm%b_sl
       prm%dipoleformation     = config%getFloat('dipoleformationfactor') > 0.0_pReal !should be on by default, ToDo: change to /key/-type key
- 
+
       ! expand: family => system
       prm%rho_mob_0      = math_expand(prm%rho_mob_0,      prm%N_sl)
       prm%rho_dip_0      = math_expand(prm%rho_dip_0,      prm%N_sl)
@@ -206,8 +190,8 @@ module subroutine plastic_disloUCLA_init
       prm%i_sl           = math_expand(prm%i_sl,           prm%N_sl)
       prm%atomicVolume   = math_expand(prm%atomicVolume,   prm%N_sl)
       prm%D_a            = math_expand(prm%D_a,            prm%N_sl)
- 
+
- 
+
       ! sanity checks
       if (    prm%D_0            <= 0.0_pReal)  extmsg = trim(extmsg)//' D_0'
       if (    prm%Q_cl           <= 0.0_pReal)  extmsg = trim(extmsg)//' Q_cl'
@@ -219,7 +203,7 @@ module subroutine plastic_disloUCLA_init
       if (any(prm%tau_0          <  0.0_pReal)) extmsg = trim(extmsg)//' tau_0'
       if (any(prm%D_a            <= 0.0_pReal)) extmsg = trim(extmsg)//' cedgedipmindistance or slipb_sl'
       if (any(prm%atomicVolume   <= 0.0_pReal)) extmsg = trim(extmsg)//' catomicvolume or slipb_sl'
- 
+
     else slipActive
       allocate(prm%rho_mob_0(0))
       allocate(prm%rho_dip_0(0))
@@ -232,39 +216,14 @@ module subroutine plastic_disloUCLA_init
 
 !--------------------------------------------------------------------------------------------------
 !  output pararameters
-    outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+    prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
-    allocate(prm%outputID(0))
-    do i=1, size(outputs)
-      outputID = undefined_ID
-      select case(trim(outputs(i)))
- 
-        case ('edge_density')
-          outputID  = merge(rho_mob_ID,undefined_ID,prm%sum_N_sl>0)
-        case ('dipole_density')
-          outputID = merge(rho_dip_ID,undefined_ID,prm%sum_N_sl>0)
-        case ('shear_rate','shearrate','shear_rate_slip','shearrate_slip')
-          outputID = merge(dot_gamma_sl_ID,undefined_ID,prm%sum_N_sl>0)
-        case ('accumulated_shear','accumulatedshear','accumulated_shear_slip')
-          outputID = merge(gamma_sl_ID,undefined_ID,prm%sum_N_sl>0)
-        case ('mfp','mfp_slip')
-          outputID = merge(Lambda_sl_ID,undefined_ID,prm%sum_N_sl>0)
-        case ('threshold_stress','threshold_stress_slip')
-          outputID = merge(tau_pass_ID,undefined_ID,prm%sum_N_sl>0)
- 
-      end select
- 
-      if (outputID /= undefined_ID) then
-        prm%outputID = [prm%outputID, outputID]
-      endif
- 
-    enddo
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
     NipcMyPhase = count(material_phaseAt == p) * discretization_nIP
     sizeDotState = size(['rho_mob ','rho_dip ','gamma_sl']) * prm%sum_N_sl
     sizeState = sizeDotState
- 
+
     call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0)
 
 !--------------------------------------------------------------------------------------------------
@@ -275,14 +234,14 @@ module subroutine plastic_disloUCLA_init
     stt%rho_mob= spread(prm%rho_mob_0,2,NipcMyPhase)
     dot%rho_mob=>plasticState(p)%dotState(startIndex:endIndex,:)
     plasticState(p)%aTolState(startIndex:endIndex) = prm%aTol_rho
- 
+
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%sum_N_sl
     stt%rho_dip=>plasticState(p)%state(startIndex:endIndex,:)
     stt%rho_dip= spread(prm%rho_dip_0,2,NipcMyPhase)
     dot%rho_dip=>plasticState(p)%dotState(startIndex:endIndex,:)
     plasticState(p)%aTolState(startIndex:endIndex) = prm%aTol_rho
- 
+
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%sum_N_sl
     stt%gamma_sl=>plasticState(p)%state(startIndex:endIndex,:)
@@ -290,21 +249,21 @@ module subroutine plastic_disloUCLA_init
     plasticState(p)%aTolState(startIndex:endIndex) = 1.0e6_pReal                                    ! Don't use for convergence check
     ! global alias
     plasticState(p)%slipRate        => plasticState(p)%dotState(startIndex:endIndex,:)
- 
+
     allocate(dst%Lambda_sl(prm%sum_N_sl,NipcMyPhase),         source=0.0_pReal)
     allocate(dst%threshold_stress(prm%sum_N_sl,NipcMyPhase),  source=0.0_pReal)
- 
+
     plasticState(p)%state0 = plasticState(p)%state                                                  ! ToDo: this could be done centrally
- 
+
     end associate
- 
+
   enddo
 
 end subroutine plastic_disloUCLA_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates plastic velocity gradient and its tangent
+!> @brief Calculate plastic velocity gradient and its tangent.
 !--------------------------------------------------------------------------------------------------
 pure module subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp, &
                                                   Mp,T,instance,of)
@@ -312,7 +271,7 @@ pure module subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp, &
     Lp                                                                                              !< plastic velocity gradient
   real(pReal), dimension(3,3,3,3), intent(out) :: &
     dLp_dMp                                                                                         !< derivative of Lp with respect to the Mandel stress
- 
+
   real(pReal), dimension(3,3), intent(in) :: &
     Mp                                                                                              !< Mandel stress
   real(pReal),                 intent(in) :: &
@@ -320,18 +279,18 @@ pure module subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp, &
   integer,                     intent(in) :: &
     instance, &
     of
- 
+
   integer :: &
     i,k,l,m,n
   real(pReal), dimension(param(instance)%sum_N_sl) :: &
     dot_gamma_pos,dot_gamma_neg, &
     ddot_gamma_dtau_pos,ddot_gamma_dtau_neg
- 
+
   Lp = 0.0_pReal
   dLp_dMp = 0.0_pReal
- 
+
   associate(prm => param(instance))
- 
+
   call kinetics(Mp,T,instance,of,dot_gamma_pos,dot_gamma_neg,ddot_gamma_dtau_pos,ddot_gamma_dtau_neg)
   do i = 1, prm%sum_N_sl
     Lp = Lp + (dot_gamma_pos(i)+dot_gamma_neg(i))*prm%Schmid(1:3,1:3,i)
@@ -340,17 +299,17 @@ pure module subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp, &
                        + ddot_gamma_dtau_pos(i) * prm%Schmid(k,l,i) * prm%nonSchmid_pos(m,n,i) &
                        + ddot_gamma_dtau_neg(i) * prm%Schmid(k,l,i) * prm%nonSchmid_neg(m,n,i)
   enddo
- 
+
   end associate
 
 end subroutine plastic_disloUCLA_LpAndItsTangent
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates the rate of change of microstructure
+!> @brief Calculate the rate of change of microstructure.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_disloUCLA_dotState(Mp,T,instance,of)
- 
+
   real(pReal), dimension(3,3),  intent(in) :: &
     Mp                                                                                               !< Mandel stress
   real(pReal),                  intent(in) :: &
@@ -358,7 +317,7 @@ module subroutine plastic_disloUCLA_dotState(Mp,T,instance,of)
   integer,                      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal) :: &
     VacancyDiffusion
   real(pReal), dimension(param(instance)%sum_N_sl) :: &
@@ -369,16 +328,16 @@ module subroutine plastic_disloUCLA_dotState(Mp,T,instance,of)
     dot_rho_dip_formation, &
     dot_rho_dip_climb, &
     dip_distance
- 
+
   associate(prm => param(instance), stt => state(instance),dot => dotState(instance), dst => dependentState(instance))
- 
+
   call kinetics(Mp,T,instance,of,&
                 gdot_pos,gdot_neg, &
                 tau_pos_out = tau_pos,tau_neg_out = tau_neg)
- 
+
   dot%gamma_sl(:,of) = (gdot_pos+gdot_neg)                                                          ! ToDo: needs to be abs
   VacancyDiffusion = prm%D_0*exp(-prm%Q_cl/(kB*T))
- 
+
   where(dEq0(tau_pos))                                                                              ! ToDo: use avg of pos and neg
     dot_rho_dip_formation = 0.0_pReal
     dot_rho_dip_climb     = 0.0_pReal
@@ -393,73 +352,73 @@ module subroutine plastic_disloUCLA_dotState(Mp,T,instance,of)
                   * (1.0_pReal/(dip_distance+prm%D_a))
     dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,of))/(dip_distance-prm%D_a)               ! ToDo: Discuss with Franz: Stress dependency?
   end where
- 
+
   dot%rho_mob(:,of) = abs(dot%gamma_sl(:,of))/(prm%b_sl*dst%Lambda_sl(:,of)) &                      ! multiplication
                     - dot_rho_dip_formation &
                     - (2.0_pReal*prm%D_a)/prm%b_sl*stt%rho_mob(:,of)*abs(dot%gamma_sl(:,of))        ! Spontaneous annihilation of 2 single edge dislocations
   dot%rho_dip(:,of) = dot_rho_dip_formation &
                     - (2.0_pReal*prm%D_a)/prm%b_sl*stt%rho_dip(:,of)*abs(dot%gamma_sl(:,of)) &      ! Spontaneous annihilation of a single edge dislocation with a dipole constituent
                     - dot_rho_dip_climb
- 
+
   end associate
 
 end subroutine plastic_disloUCLA_dotState
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates derived quantities from state
+!> @brief Calculate derived quantities from state.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_disloUCLA_dependentState(instance,of)
- 
+
   integer,      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal), dimension(param(instance)%sum_N_sl) :: &
     dislocationSpacing
- 
+
   associate(prm => param(instance), stt => state(instance),dst => dependentState(instance))
- 
+
   dislocationSpacing = sqrt(matmul(prm%forestProjectionEdge, &
                                    stt%rho_mob(:,of)+stt%rho_dip(:,of)))
   dst%threshold_stress(:,of) = prm%mu*prm%b_sl &
                              * sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,of)+stt%rho_dip(:,of)))
- 
+
   dst%Lambda_sl(:,of) = prm%D/(1.0_pReal+prm%D*dislocationSpacing/prm%i_sl)
- 
+
   end associate
 
 end subroutine plastic_disloUCLA_dependentState
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief writes results to HDF5 output file
+!> @brief Write results to HDF5 output file.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_disloUCLA_results(instance,group)
 
   integer,          intent(in) :: instance
   character(len=*), intent(in) :: group
-  
+
   integer :: o
 
   associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
-  outputsLoop: do o = 1,size(prm%outputID)
+  outputsLoop: do o = 1,size(prm%output)
-    select case(prm%outputID(o))
+    select case(trim(prm%output(o)))
-      case (rho_mob_ID)
+      case('edge_density')                                                                          ! ToDo: should be rho_mob
-        call results_writeDataset(group,stt%rho_mob,'rho_mob',&
+        if(prm%sum_N_sl>0) call results_writeDataset(group,stt%rho_mob,'rho_mob',&
-                                 'mobile dislocation density','1/m²')
+                                                     'mobile dislocation density','1/m²')
-      case (rho_dip_ID)
+      case('dipole_density')                                                                        ! ToDo: should be rho_dip
-        call results_writeDataset(group,stt%rho_dip,'rho_dip',&
+        if(prm%sum_N_sl>0) call results_writeDataset(group,stt%rho_dip,'rho_dip',&
-                                  'dislocation dipole density''1/m²')
+                                                     'dislocation dipole density''1/m²')
-      case (dot_gamma_sl_ID)
+      case('shear_rate_slip')                                                                       ! should be gamma
-        call results_writeDataset(group,stt%gamma_sl,'dot_gamma_sl',&   ! this is not dot!!
+        if(prm%sum_N_sl>0) call results_writeDataset(group,stt%gamma_sl,'dot_gamma_sl',&   ! this is not dot!!
-                                  'plastic shear','1')
+                                                     'plastic shear','1')
-      case (Lambda_sl_ID)
+      case('mfp_slip')                                                                              !ToDo: should be Lambda
-        call results_writeDataset(group,dst%Lambda_sl,'Lambda_sl',&
+        if(prm%sum_N_sl>0) call results_writeDataset(group,dst%Lambda_sl,'Lambda_sl',&
-                                  'mean free path for slip','m')
+                                                     'mean free path for slip','m')
-      case (tau_pass_ID)
+      case('threshold_stress_slip')                                                                 !ToDo: should be tau_pass
-        call results_writeDataset(group,dst%threshold_stress,'tau_pass',&
+        if(prm%sum_N_sl>0) call results_writeDataset(group,dst%threshold_stress,'tau_pass',&
-                                  'threshold stress for slip','Pa')
+                                                     'threshold stress for slip','Pa')
     end select
   enddo outputsLoop
   end associate
@@ -468,15 +427,15 @@ end subroutine plastic_disloUCLA_results
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Shear rates on slip systems, their derivatives with respect to resolved stress and the
+!> @brief Calculate shear rates on slip systems, their derivatives with respect to resolved
-!  resolved stresss
+!         stress, and the resolved stress.
 !> @details Derivatives and resolved stress 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(Mp,T,instance,of, &
                  dot_gamma_pos,dot_gamma_neg,ddot_gamma_dtau_pos,ddot_gamma_dtau_neg,tau_pos_out,tau_neg_out)
- 
+
   real(pReal), dimension(3,3),  intent(in) :: &
     Mp                                                                                              !< Mandel stress
   real(pReal),                  intent(in) :: &
@@ -484,7 +443,7 @@ pure subroutine kinetics(Mp,T,instance,of, &
   integer,                      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal),                  intent(out), dimension(param(instance)%sum_N_sl) :: &
     dot_gamma_pos, &
     dot_gamma_neg
@@ -501,82 +460,82 @@ pure subroutine kinetics(Mp,T,instance,of, &
     t_n, t_k, dtk,dtn, &
     needsGoodName                                                                                   ! ToDo: @Karo: any idea?
   integer :: j
- 
+
   associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
- 
+
   do j = 1, prm%sum_N_sl
     tau_pos(j) = math_mul33xx33(Mp,prm%nonSchmid_pos(1:3,1:3,j))
     tau_neg(j) = math_mul33xx33(Mp,prm%nonSchmid_neg(1:3,1:3,j))
   enddo
- 
+
- 
+
   if (present(tau_pos_out)) tau_pos_out = tau_pos
   if (present(tau_neg_out)) tau_neg_out = tau_neg
- 
+
   associate(BoltzmannRatio  => prm%delta_F/(kB*T), &
             dot_gamma_0     => stt%rho_mob(:,of)*prm%b_sl*prm%v0, &
             effectiveLength => dst%Lambda_sl(:,of) - prm%w)
- 
+
   significantPositiveTau: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check)
     StressRatio = (abs(tau_pos)-dst%threshold_stress(:,of))/prm%tau_0
     StressRatio_p       = StressRatio** prm%p
     StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal)
     needsGoodName       = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q)
-    
+
     t_n = prm%b_sl/(needsGoodName*prm%omega*effectiveLength)
     t_k = effectiveLength * prm%B /(2.0_pReal*prm%b_sl*tau_pos)
- 
+
     vel = prm%kink_height/(t_n + t_k)
- 
+
     dot_gamma_pos = dot_gamma_0 * sign(vel,tau_pos) * 0.5_pReal
   else where significantPositiveTau
     dot_gamma_pos = 0.0_pReal
   end where significantPositiveTau
- 
+
   if (present(ddot_gamma_dtau_pos)) then
     significantPositiveTau2: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check)
       dtn = -1.0_pReal * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) &
           * (StressRatio)**(prm%p - 1.0_pReal) / prm%tau_0
       dtk = -1.0_pReal * t_k / tau_pos
-     
+
       dvel = -1.0_pReal * prm%kink_height * (dtk + dtn) / (t_n + t_k)**2.0_pReal
- 
+
       ddot_gamma_dtau_pos = dot_gamma_0 * dvel* 0.5_pReal
     else where significantPositiveTau2
       ddot_gamma_dtau_pos = 0.0_pReal
     end where significantPositiveTau2
   endif
- 
+
   significantNegativeTau: where(abs(tau_neg)-dst%threshold_stress(:,of) > tol_math_check)
     StressRatio = (abs(tau_neg)-dst%threshold_stress(:,of))/prm%tau_0
     StressRatio_p       = StressRatio** prm%p
     StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal)
     needsGoodName       = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q)
- 
+
     t_n = prm%b_sl/(needsGoodName*prm%omega*effectiveLength)
     t_k = effectiveLength * prm%B /(2.0_pReal*prm%b_sl*tau_pos)
- 
+
     vel = prm%kink_height/(t_n + t_k)
- 
+
     dot_gamma_neg = dot_gamma_0 * sign(vel,tau_neg) * 0.5_pReal
   else where significantNegativeTau
     dot_gamma_neg = 0.0_pReal
   end where significantNegativeTau
- 
+
   if (present(ddot_gamma_dtau_neg)) then
     significantNegativeTau2: where(abs(tau_neg)-dst%threshold_stress(:,of) > tol_math_check)
       dtn = -1.0_pReal * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) &
           * (StressRatio)**(prm%p - 1.0_pReal) / prm%tau_0
       dtk = -1.0_pReal * t_k / tau_neg
-     
+
       dvel = -1.0_pReal * prm%kink_height * (dtk + dtn) / (t_n + t_k)**2.0_pReal
-   
+
       ddot_gamma_dtau_neg = dot_gamma_0 * dvel * 0.5_pReal
     else where significantNegativeTau2
       ddot_gamma_dtau_neg = 0.0_pReal
     end where significantNegativeTau2
   end if
-  
+
   end associate
   end associate
 

src/constitutive_plastic_isotropic.f90

@@ -8,14 +8,7 @@
 !! untextured polycrystal
 !--------------------------------------------------------------------------------------------------
 submodule(constitutive) plastic_isotropic
-  
+
-  enum, bind(c)
-    enumerator :: &
-      undefined_ID, &
-      xi_ID, &
-      dot_gamma_ID
-  end enum
- 
   type :: tParameters
     real(pReal) :: &
       M, &                                                                                          !< Taylor factor
@@ -34,12 +27,12 @@ submodule(constitutive) plastic_isotropic
       aTol_gamma
     integer :: &
       of_debug = 0
-    integer(kind(undefined_ID)), allocatable, dimension(:) :: &
-      outputID
     logical :: &
       dilatation
+    character(len=pStringLen), allocatable, dimension(:) :: &
+      output
   end type tParameters
- 
+
   type :: tIsotropicState
     real(pReal), pointer, dimension(:) :: &
       xi, &
@@ -56,50 +49,45 @@ submodule(constitutive) plastic_isotropic
 contains
 
 !--------------------------------------------------------------------------------------------------
-!> @brief module initialization
+!> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_isotropic_init
 
   integer :: &
     Ninstance, &
-    p, i, &
+    p, &
     NipcMyPhase, &
     sizeState, sizeDotState
- 
+
-  integer(kind(undefined_ID)) :: &
-    outputID
- 
   character(len=pStringLen) :: &
     extmsg = ''
-  character(len=pStringLen), dimension(:), allocatable :: &
+
-    outputs
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_ISOTROPIC_label//' init  -+>>>'; flush(6)
- 
+
-  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,'(/,a)')   ' Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018'
+
-  write(6,'(a)')     ' https://doi.org/10.1016/j.scriptamat.2017.09.047'
- 
   Ninstance = count(phase_plasticity == PLASTICITY_ISOTROPIC_ID)
   if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
     write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
- 
+
   allocate(param(Ninstance))
   allocate(state(Ninstance))
   allocate(dotState(Ninstance))
- 
+
   do p = 1, 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))
- 
+
 #ifdef DEBUG
     if  (p==material_phaseAt(debug_g,debug_e)) &
       prm%of_debug = material_phasememberAt(debug_g,debug_i,debug_e)
 #endif
- 
+
     prm%xi_0            = config%getFloat('tau0')
     prm%xi_inf          = config%getFloat('tausat')
     prm%dot_gamma_0     = config%getFloat('gdot0')
@@ -114,9 +102,9 @@ module subroutine plastic_isotropic_init
     prm%a               = config%getFloat('a')
     prm%aTol_xi         = config%getFloat('atol_flowstress',defaultVal=1.0_pReal)
     prm%aTol_gamma      = config%getFloat('atol_shear',     defaultVal=1.0e-6_pReal)
- 
+
     prm%dilatation      = config%keyExists('/dilatation/')
- 
+
 !--------------------------------------------------------------------------------------------------
 !  sanity checks
     extmsg = ''
@@ -128,79 +116,62 @@ module subroutine plastic_isotropic_init
     if (prm%M              <= 0.0_pReal) extmsg = trim(extmsg)//' m'
     if (prm%aTol_xi        <= 0.0_pReal) extmsg = trim(extmsg)//' atol_xi'
     if (prm%aTol_gamma     <= 0.0_pReal) extmsg = trim(extmsg)//' atol_shear'
- 
+
 !--------------------------------------------------------------------------------------------------
 !  exit if any parameter is out of range
     if (extmsg /= '') &
       call IO_error(211,ext_msg=trim(extmsg)//'('//PLASTICITY_ISOTROPIC_label//')')
- 
+
 !--------------------------------------------------------------------------------------------------
 !  output pararameters
-    outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+    prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
-    allocate(prm%outputID(0))
+
-    do i=1, size(outputs)
-      outputID = undefined_ID
-      select case(outputs(i))
- 
-        case ('flowstress')
-          outputID = xi_ID
-        case ('strainrate')
-          outputID = dot_gamma_ID
- 
-      end select
- 
-      if (outputID /= undefined_ID) then
-        prm%outputID = [prm%outputID, outputID]
-     endif
- 
-    enddo
- 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
     NipcMyPhase = count(material_phaseAt == p) * discretization_nIP
     sizeDotState = size(['xi               ','accumulated_shear'])
     sizeState = sizeDotState
- 
+
     call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0)
- 
+
 !--------------------------------------------------------------------------------------------------
 ! locally defined state aliases and initialization of state0 and aTolState
     stt%xi  => plasticState(p)%state   (1,:)
     stt%xi  = prm%xi_0
     dot%xi  => plasticState(p)%dotState(1,:)
     plasticState(p)%aTolState(1) = prm%aTol_xi
- 
+
     stt%gamma  => plasticState(p)%state   (2,:)
     dot%gamma  => plasticState(p)%dotState(2,:)
     plasticState(p)%aTolState(2) = prm%aTol_gamma
     ! global alias
     plasticState(p)%slipRate        => plasticState(p)%dotState(2:2,:)
- 
+
     plasticState(p)%state0 = plasticState(p)%state                                                  ! ToDo: this could be done centrally
- 
+
     end associate
- 
+
   enddo
 
 end subroutine plastic_isotropic_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates plastic velocity gradient and its tangent
+!> @brief Calculate plastic velocity gradient and its tangent.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
- 
+
   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
- 
+
   real(pReal), dimension(3,3), intent(in) :: &
     Mp                                                                                              !< Mandel stress
   integer,                     intent(in) :: &
     instance, &
     of
- 
+
   real(pReal), dimension(3,3) :: &
     Mp_dev                                                                                          !< deviatoric part of the Mandel stress
   real(pReal) :: &
@@ -209,16 +180,16 @@ module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
     squarenorm_Mp_dev                                                                               !< square of the norm of the deviatoric part of the Mandel stress
   integer :: &
     k, l, m, n
- 
+
   associate(prm => param(instance), stt => state(instance))
- 
+
   Mp_dev = math_deviatoric33(Mp)
   squarenorm_Mp_dev = math_mul33xx33(Mp_dev,Mp_dev)
   norm_Mp_dev = sqrt(squarenorm_Mp_dev)
- 
+
   if (norm_Mp_dev > 0.0_pReal) then
     dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp_dev/(prm%M*stt%xi(of))) **prm%n
- 
+
     Lp = dot_gamma/prm%M * Mp_dev/norm_Mp_dev
 #ifdef DEBUG
     if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
@@ -240,42 +211,42 @@ module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
     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
+!> @brief Calculate inelastic velocity gradient and its tangent.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
- 
+
   real(pReal), dimension(3,3), intent(out) :: &
     Li                                                                                              !< inleastic velocity gradient
   real(pReal), dimension(3,3,3,3), intent(out)  :: &
     dLi_dMi                                                                                         !< derivative of Li with respect to Mandel stress
- 
+
   real(pReal), dimension(3,3),   intent(in) :: &
-    Mi                                                                                              !< Mandel stress 
+    Mi                                                                                              !< Mandel stress
   integer,                       intent(in) :: &
     instance, &
     of
- 
+
   real(pReal) :: &
     tr                                                                                              !< trace of spherical part of Mandel stress (= 3 x pressure)
   integer :: &
     k, l, m, n
- 
+
   associate(prm => param(instance), stt => state(instance))
- 
+
   tr=math_trace33(math_spherical33(Mi))
 
   if (prm%dilatation .and. abs(tr) > 0.0_pReal) then                                                 ! no stress or J2 plasticity --> Li and its derivative are zero
     Li = math_I3 &
        * prm%dot_gamma_0/prm%M * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) &
        * tr * abs(tr)**(prm%n-1.0_pReal)
- 
+
 #ifdef DEBUG
     if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
         .and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
@@ -292,38 +263,38 @@ module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
     Li      = 0.0_pReal
     dLi_dMi = 0.0_pReal
   endif
- 
+
   end associate
 
  end subroutine plastic_isotropic_LiAndItsTangent
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates the rate of change of microstructure
+!> @brief Calculate the rate of change of microstructure.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_isotropic_dotState(Mp,instance,of)
- 
+
   real(pReal), dimension(3,3),  intent(in) :: &
     Mp                                                                                              !< Mandel stress
   integer,                      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal) :: &
     dot_gamma, &                                                                                    !< strainrate
     xi_inf_star, &                                                                                  !< saturation xi
     norm_Mp                                                                                         !< norm of the (deviatoric) Mandel stress
- 
+
   associate(prm => param(instance), stt => state(instance), dot => dotState(instance))
- 
+
   if (prm%dilatation) then
     norm_Mp = sqrt(math_mul33xx33(Mp,Mp))
   else
     norm_Mp = sqrt(math_mul33xx33(math_deviatoric33(Mp),math_deviatoric33(Mp)))
   endif
- 
+
   dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp /(prm%M*stt%xi(of))) **prm%n
- 
+
   if (dot_gamma > 1e-12_pReal) then
     if (dEq0(prm%c_1)) then
       xi_inf_star = prm%xi_inf
@@ -339,28 +310,28 @@ module subroutine plastic_isotropic_dotState(Mp,instance,of)
   else
     dot%xi(of) = 0.0_pReal
   endif
- 
+
   dot%gamma(of) = dot_gamma                                                                         ! ToDo: not really used
- 
+
   end associate
 
 end subroutine plastic_isotropic_dotState
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief writes results to HDF5 output file
+!> @brief Write results to HDF5 output file.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_isotropic_results(instance,group)
 
-  integer, intent(in) :: instance
+  integer,          intent(in) :: instance
   character(len=*), intent(in) :: group
-  
+
   integer :: o
 
   associate(prm => param(instance), stt => state(instance))
-  outputsLoop: do o = 1,size(prm%outputID)
+  outputsLoop: do o = 1,size(prm%output)
-    select case(prm%outputID(o))
+    select case(trim(prm%output(o)))
-      case (xi_ID)
+      case ('flowstress')                                                                           ! ToDo: should be 'xi'
         call results_writeDataset(group,stt%xi,'xi','resistance against plastic flow','Pa')
     end select
   enddo outputsLoop

src/constitutive_plastic_kinehardening.f90

@@ -7,26 +7,13 @@
 !--------------------------------------------------------------------------------------------------
 submodule(constitutive) plastic_kinehardening
 
-  enum, bind(c)
-    enumerator :: &
-      undefined_ID, &
-      crss_ID, &                                                                                    !< critical resolved stress
-      crss_back_ID, &                                                                               !< critical resolved back stress
-      sense_ID, &                                                                                   !< sense of acting shear stress (-1 or +1)
-      chi0_ID, &                                                                                    !< backstress at last switch of stress sense (positive?)
-      gamma0_ID, &                                                                                  !< accumulated shear at last switch of stress sense (at current switch?)
-      accshear_ID, &
-      shearrate_ID, &
-      resolvedstress_ID
-  end enum
- 
   type :: tParameters
     real(pReal) :: &
       gdot0, &                                                                                      !< reference shear strain rate for slip
       n, &                                                                                          !< stress exponent for slip
       aTolResistance, &
       aTolShear
-    real(pReal), allocatable, dimension(:) :: &
+    real(pReal),              allocatable, dimension(:) :: &
       crss0, &                                                                                      !< initial critical shear stress for slip
       theta0, &                                                                                     !< initial hardening rate of forward stress for each slip
       theta1, &                                                                                     !< asymptotic hardening rate of forward stress for each slip
@@ -35,21 +22,21 @@ submodule(constitutive) plastic_kinehardening
       tau1, &
       tau1_b, &
       nonSchmidCoeff
-    real(pReal), allocatable, dimension(:,:) :: &
+    real(pReal),              allocatable, dimension(:,:) :: &
       interaction_slipslip                                                                          !< slip resistance from slip activity
-    real(pReal), allocatable, dimension(:,:,:) :: &
+    real(pReal),              allocatable, dimension(:,:,:) :: &
       Schmid, &
       nonSchmid_pos, &
       nonSchmid_neg
     integer :: &
       totalNslip, &                                                                                 !< total number of active slip system
       of_debug = 0
-    integer,     allocatable, dimension(:) :: &
+    integer,                   allocatable, dimension(:) :: &
       Nslip                                                                                         !< number of active slip systems for each family
-    integer(kind(undefined_ID)), allocatable, dimension(:) :: &
+    character(len=pStringLen), allocatable, dimension(:) :: &
-      outputID                                                                                      !< ID of each post result output
+      output
   end type tParameters
- 
+
   type :: tKinehardeningState
     real(pReal), pointer, dimension(:,:) :: &                                                       !< vectors along NipcMyInstance
       crss, &                                                                                       !< critical resolved stress
@@ -59,7 +46,7 @@ submodule(constitutive) plastic_kinehardening
       gamma0, &                                                                                     !< accumulated shear at last switch of stress sense
       accshear                                                                                      !< accumulated (absolute) shear
   end type tKinehardeningState
- 
+
 !--------------------------------------------------------------------------------------------------
 ! containers for parameters and state
   type(tParameters),         allocatable, dimension(:) :: param
@@ -72,37 +59,32 @@ contains
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief module initialization
+!> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_kinehardening_init
 
   integer :: &
     Ninstance, &
-    p, i, o, &
+    p, o, &
     NipcMyPhase, &
     sizeState, sizeDeltaState, sizeDotState, &
     startIndex, endIndex
- 
+
-  integer(kind(undefined_ID)) :: &
-    outputID
- 
   character(len=pStringLen) :: &
     extmsg = ''
-  character(len=pStringLen), dimension(:), allocatable :: &
+
-    outputs
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_KINEHARDENING_label//' init  -+>>>'; flush(6)
- 
+
-  write(6,'(/,a)')   ' <<<+-  plastic_'//PLASTICITY_KINEHARDENING_label//' init  -+>>>'
- 
   Ninstance = count(phase_plasticity == PLASTICITY_KINEHARDENING_ID)
   if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
     write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
- 
+
   allocate(param(Ninstance))
   allocate(state(Ninstance))
   allocate(dotState(Ninstance))
   allocate(deltaState(Ninstance))
- 
+
   do p = 1, size(phase_plasticityInstance)
     if (phase_plasticity(p) /= PLASTICITY_KINEHARDENING_ID) cycle
     associate(prm => param(phase_plasticityInstance(p)), &
@@ -110,22 +92,22 @@ module subroutine plastic_kinehardening_init
               dlt => deltaState(phase_plasticityInstance(p)), &
               stt => state(phase_plasticityInstance(p)),&
               config => config_phase(p))
- 
+
 #ifdef DEBUG
     if  (p==material_phaseAt(debug_g,debug_e)) then
-       prm%of_debug = material_phasememberAt(debug_g,debug_i,debug_e)
+      prm%of_debug = material_phasememberAt(debug_g,debug_i,debug_e)
     endif
 #endif
- 
+
 !--------------------------------------------------------------------------------------------------
 !  optional parameters that need to be defined
     prm%aTolResistance = config%getFloat('atol_resistance',defaultVal=1.0_pReal)
     prm%aTolShear      = config%getFloat('atol_shear',     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'
- 
+
 !--------------------------------------------------------------------------------------------------
 ! slip related parameters
     prm%Nslip      = config%getInts('nslip',defaultVal=emptyIntArray)
@@ -133,7 +115,7 @@ module subroutine plastic_kinehardening_init
     slipActive: if (prm%totalNslip > 0) then
       prm%Schmid = lattice_SchmidMatrix_slip(prm%Nslip,config%getString('lattice_structure'),&
                                              config%getFloat('c/a',defaultVal=0.0_pReal))
- 
+
       if(trim(config%getString('lattice_structure')) == 'bcc') then
         prm%nonSchmidCoeff = config%getFloats('nonschmid_coefficients',&
                                                defaultVal = emptyRealArray)
@@ -146,7 +128,7 @@ module subroutine plastic_kinehardening_init
       prm%interaction_SlipSlip = lattice_interaction_SlipBySlip(prm%Nslip, &
                                                                 config%getFloats('interaction_slipslip'), &
                                                                 config%getString('lattice_structure'))
- 
+
       prm%crss0    = config%getFloats('crss0',    requiredSize=size(prm%Nslip))
       prm%tau1     = config%getFloats('tau1',     requiredSize=size(prm%Nslip))
       prm%tau1_b   = config%getFloats('tau1_b',   requiredSize=size(prm%Nslip))
@@ -154,10 +136,10 @@ module subroutine plastic_kinehardening_init
       prm%theta1   = config%getFloats('theta1',   requiredSize=size(prm%Nslip))
       prm%theta0_b = config%getFloats('theta0_b', requiredSize=size(prm%Nslip))
       prm%theta1_b = config%getFloats('theta1_b', requiredSize=size(prm%Nslip))
- 
+
-      prm%gdot0  = config%getFloat('gdot0')
+      prm%gdot0    = config%getFloat('gdot0')
-      prm%n = config%getFloat('n_slip')
+      prm%n        = config%getFloat('n_slip')
- 
+
       ! expand: family => system
       prm%crss0    = math_expand(prm%crss0,   prm%Nslip)
       prm%tau1     = math_expand(prm%tau1,    prm%Nslip)
@@ -166,9 +148,9 @@ module subroutine plastic_kinehardening_init
       prm%theta1   = math_expand(prm%theta1,  prm%Nslip)
       prm%theta0_b = math_expand(prm%theta0_b,prm%Nslip)
       prm%theta1_b = math_expand(prm%theta1_b,prm%Nslip)
- 
+
- 
+
- 
+
 !--------------------------------------------------------------------------------------------------
 !  sanity checks
       if (    prm%gdot0  <= 0.0_pReal)   extmsg = trim(extmsg)//' gdot0'
@@ -176,58 +158,29 @@ module subroutine plastic_kinehardening_init
       if (any(prm%crss0  <= 0.0_pReal))  extmsg = trim(extmsg)//' crss0'
       if (any(prm%tau1   <= 0.0_pReal))  extmsg = trim(extmsg)//' tau1'
       if (any(prm%tau1_b <= 0.0_pReal))  extmsg = trim(extmsg)//' tau1_b'
- 
+
       !ToDo: Any sensible checks for theta?
- 
+
     endif slipActive
- 
+
 !--------------------------------------------------------------------------------------------------
 !  exit if any parameter is out of range
     if (extmsg /= '') &
       call IO_error(211,ext_msg=trim(extmsg)//'('//PLASTICITY_KINEHARDENING_label//')')
- 
+
 !--------------------------------------------------------------------------------------------------
 !  output pararameters
-    outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+    prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
-    allocate(prm%outputID(0))
+
-    do i=1, size(outputs)
-      outputID = undefined_ID
-      select case(outputs(i))
- 
-        case ('resistance')
-          outputID = merge(crss_ID,undefined_ID,prm%totalNslip>0)
-        case ('accumulatedshear')
-          outputID = merge(accshear_ID,undefined_ID,prm%totalNslip>0)
-        case ('shearrate')
-          outputID = merge(shearrate_ID,undefined_ID,prm%totalNslip>0)
-        case ('resolvedstress')
-          outputID = merge(resolvedstress_ID,undefined_ID,prm%totalNslip>0)
-        case ('backstress')
-          outputID = merge(crss_back_ID,undefined_ID,prm%totalNslip>0)
-        case ('sense')
-          outputID = merge(sense_ID,undefined_ID,prm%totalNslip>0)
-        case ('chi0')
-          outputID = merge(chi0_ID,undefined_ID,prm%totalNslip>0)
-        case ('gamma0')
-          outputID = merge(gamma0_ID,undefined_ID,prm%totalNslip>0)
- 
-      end select
- 
-      if (outputID /= undefined_ID) then
-        prm%outputID = [prm%outputID , outputID]
-      endif
- 
-    enddo
- 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
     NipcMyPhase = count(material_phaseAt == p) * discretization_nIP
     sizeDotState   = size(['crss     ','crss_back', 'accshear ']) * prm%totalNslip
     sizeDeltaState = size(['sense ',   'chi0  ',    'gamma0'   ]) * prm%totalNslip
     sizeState = sizeDotState + sizeDeltaState
- 
+
     call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,sizeDeltaState)
- 
+
 !--------------------------------------------------------------------------------------------------
 ! locally defined state aliases and initialization of state0 and aTolState
     startIndex = 1
@@ -236,13 +189,13 @@ module subroutine plastic_kinehardening_init
     stt%crss = spread(prm%crss0, 2, NipcMyPhase)
     dot%crss => plasticState(p)%dotState(startIndex:endIndex,:)
     plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
- 
+
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%totalNslip
     stt%crss_back => plasticState(p)%state   (startIndex:endIndex,:)
     dot%crss_back => plasticState(p)%dotState(startIndex:endIndex,:)
     plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
- 
+
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%totalNslip
     stt%accshear => plasticState(p)%state   (startIndex:endIndex,:)
@@ -250,34 +203,34 @@ module subroutine plastic_kinehardening_init
     plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolShear
     ! global alias
     plasticState(p)%slipRate        => plasticState(p)%dotState(startIndex:endIndex,:)
- 
+
     o = plasticState(p)%offsetDeltaState
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%totalNslip
     stt%sense => plasticState(p)%state     (startIndex  :endIndex  ,:)
     dlt%sense => plasticState(p)%deltaState(startIndex-o:endIndex-o,:)
- 
+
     startIndex = endIndex + 1
     endIndex   = endIndex +  prm%totalNslip
     stt%chi0 => plasticState(p)%state     (startIndex  :endIndex  ,:)
     dlt%chi0 => plasticState(p)%deltaState(startIndex-o:endIndex-o,:)
- 
+
     startIndex = endIndex + 1
     endIndex   = endIndex +  prm%totalNslip
     stt%gamma0 => plasticState(p)%state     (startIndex  :endIndex  ,:)
     dlt%gamma0 => plasticState(p)%deltaState(startIndex-o:endIndex-o,:)
- 
+
     plasticState(p)%state0 = plasticState(p)%state                                                  ! ToDo: this could be done centrally
- 
+
     end associate
- 
+
   enddo
 
 end subroutine plastic_kinehardening_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates plastic velocity gradient and its tangent
+!> @brief Calculate plastic velocity gradient and its tangent.
 !--------------------------------------------------------------------------------------------------
 pure module subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
 
@@ -285,26 +238,26 @@ pure module subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,insta
     Lp                                                                                              !< plastic velocity gradient
   real(pReal), dimension(3,3,3,3), intent(out) :: &
     dLp_dMp                                                                                         !< derivative of Lp with respect to the Mandel stress
- 
+
   real(pReal), dimension(3,3), intent(in) :: &
     Mp                                                                                              !< Mandel stress
   integer,               intent(in) :: &
     instance, &
     of
- 
+
   integer :: &
     i,k,l,m,n
   real(pReal), dimension(param(instance)%totalNslip) :: &
     gdot_pos,gdot_neg, &
     dgdot_dtau_pos,dgdot_dtau_neg
- 
+
   Lp = 0.0_pReal
   dLp_dMp = 0.0_pReal
- 
+
   associate(prm => param(instance))
- 
+
   call kinetics(Mp,instance,of,gdot_pos,gdot_neg,dgdot_dtau_pos,dgdot_dtau_neg)
- 
+
   do i = 1, prm%totalNslip
     Lp = Lp + (gdot_pos(i)+gdot_neg(i))*prm%Schmid(1:3,1:3,i)
     forall (k=1:3,l=1:3,m=1:3,n=1:3) &
@@ -312,14 +265,14 @@ pure module subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,insta
                        + dgdot_dtau_pos(i) * prm%Schmid(k,l,i) * prm%nonSchmid_pos(m,n,i) &
                        + dgdot_dtau_neg(i) * prm%Schmid(k,l,i) * prm%nonSchmid_neg(m,n,i)
   enddo
- 
+
   end associate
 
 end subroutine plastic_kinehardening_LpAndItsTangent
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates the rate of change of microstructure
+!> @brief Calculate the rate of change of microstructure.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_kinehardening_dotState(Mp,instance,of)
 
@@ -328,40 +281,40 @@ module subroutine plastic_kinehardening_dotState(Mp,instance,of)
   integer,                      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal) :: &
     sumGamma
   real(pReal), dimension(param(instance)%totalNslip) :: &
     gdot_pos,gdot_neg
- 
+
- 
+
   associate(prm => param(instance), stt => state(instance), dot => dotState(instance))
- 
+
   call kinetics(Mp,instance,of,gdot_pos,gdot_neg)
   dot%accshear(:,of) = abs(gdot_pos+gdot_neg)
   sumGamma = sum(stt%accshear(:,of))
- 
+
-  
+
   dot%crss(:,of) = matmul(prm%interaction_SlipSlip,dot%accshear(:,of)) &
                  * (  prm%theta1 &
                      + (prm%theta0 - prm%theta1 + prm%theta0*prm%theta1*sumGamma/prm%tau1) &
                      * exp(-sumGamma*prm%theta0/prm%tau1) &
                    )
-                     
+
   dot%crss_back(:,of) = stt%sense(:,of)*dot%accshear(:,of) * &
            ( prm%theta1_b + &
              (prm%theta0_b - prm%theta1_b &
                + prm%theta0_b*prm%theta1_b/(prm%tau1_b+stt%chi0(:,of))*(stt%accshear(:,of)-stt%gamma0(:,of))&
              ) *exp(-(stt%accshear(:,of)-stt%gamma0(:,of)) *prm%theta0_b/(prm%tau1_b+stt%chi0(:,of))) &
            )
- 
+
   end associate
 
 end subroutine plastic_kinehardening_dotState
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates (instantaneous) incremental change of microstructure
+!> @brief Calculate (instantaneous) incremental change of microstructure.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
 
@@ -370,18 +323,18 @@ module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
   integer,                      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal), dimension(param(instance)%totalNslip) :: &
     gdot_pos,gdot_neg, &
     sense
- 
+
   associate(prm => param(instance), stt => state(instance), dlt => deltaState(instance))
- 
+
   call kinetics(Mp,instance,of,gdot_pos,gdot_neg)
   sense = merge(state(instance)%sense(:,of), &                                                      ! keep existing...
                 sign(1.0_pReal,gdot_pos+gdot_neg), &                                                ! ...or have a defined
                 dEq0(gdot_pos+gdot_neg,1e-10_pReal))                                                ! current sense of shear direction
- 
+
 #ifdef DEBUG
   if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
              .and. (of == prm%of_debug &
@@ -390,7 +343,7 @@ module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
     write(6,*) sense,state(instance)%sense(:,of)
   endif
 #endif
- 
+
 !--------------------------------------------------------------------------------------------------
 ! switch in sense of shear?
   where(dNeq(sense,stt%sense(:,of),0.1_pReal))
@@ -402,45 +355,43 @@ module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
     dlt%chi0  (:,of) = 0.0_pReal
     dlt%gamma0(:,of) = 0.0_pReal
   end where
- 
+
   end associate
 
 end subroutine plastic_kinehardening_deltaState
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief writes results to HDF5 output file
+!> @brief Write results to HDF5 output file.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_kinehardening_results(instance,group)
 
   integer,          intent(in) :: instance
   character(len=*), intent(in) :: group
+
   integer :: o
 
   associate(prm => param(instance), stt => state(instance))
-  outputsLoop: do o = 1,size(prm%outputID)
+  outputsLoop: do o = 1,size(prm%output)
-    select case(prm%outputID(o))
+    select case(trim(prm%output(o)))
-     case (crss_ID)
+     case('resistance')
-       call results_writeDataset(group,stt%crss,'xi_sl', &
+       if(prm%totalNslip>0) call results_writeDataset(group,stt%crss,'xi_sl', &
-                                'resistance against plastic slip','Pa')
+                                                      'resistance against plastic slip','Pa')
-
+     case('backstress')                                                                             ! ToDo: should be 'tau_back'
-     case(crss_back_ID)
+       if(prm%totalNslip>0) call results_writeDataset(group,stt%crss_back,'tau_back', &
-       call results_writeDataset(group,stt%crss_back,'tau_back', &
+                                                      'back stress against plastic slip','Pa')
-                                'back stress against plastic slip','Pa')
+     case ('sense')
-                                
+       if(prm%totalNslip>0) call results_writeDataset(group,stt%sense,'sense_of_shear', &
-     case (sense_ID)
+                                                      'tbd','1')
-       call results_writeDataset(group,stt%sense,'sense_of_shear','tbd','1')
+     case ('chi0')
-
+       if(prm%totalNslip>0) call results_writeDataset(group,stt%chi0,'chi0', &
-     case (chi0_ID)
+                                                      'tbd','Pa')
-       call results_writeDataset(group,stt%chi0,'chi0','tbd','Pa')
+     case ('gamma0')
-       
+       if(prm%totalNslip>0) call results_writeDataset(group,stt%gamma0,'gamma0', &
-     case (gamma0_ID)
+                                                      'tbd','1')
-       call results_writeDataset(group,stt%gamma0,'gamma0','tbd','1')
+     case ('accumulatedshear')
-       
+       if(prm%totalNslip>0) call results_writeDataset(group,stt%accshear,'gamma_sl', &
-     case (accshear_ID)
+                                                      'plastic shear','1')
-       call results_writeDataset(group,stt%accshear,'gamma_sl', &
-                                  'plastic shear','1')
-       
     end select
   enddo outputsLoop
   end associate
@@ -449,10 +400,11 @@ end subroutine plastic_kinehardening_results
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates shear rates on slip systems and derivatives with respect to resolved stress
+!> @brief Calculate shear rates on slip systems and their derivatives with respect to resolved
-!> @details: Shear rates are calculated only optionally.
+!         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
+! have the optional arguments at the end.
 !--------------------------------------------------------------------------------------------------
 pure subroutine kinetics(Mp,instance,of, &
                          gdot_pos,gdot_neg,dgdot_dtau_pos,dgdot_dtau_neg)
@@ -462,44 +414,44 @@ pure subroutine kinetics(Mp,instance,of, &
   integer,                intent(in) :: &
     instance, &
     of
- 
+
   real(pReal),                  intent(out), dimension(param(instance)%totalNslip) :: &
     gdot_pos, &
     gdot_neg
   real(pReal),                  intent(out), optional, dimension(param(instance)%totalNslip) :: &
     dgdot_dtau_pos, &
     dgdot_dtau_neg
- 
+
   real(pReal), dimension(param(instance)%totalNslip) :: &
     tau_pos, &
     tau_neg
   integer :: i
   logical :: nonSchmidActive
- 
+
   associate(prm => param(instance), stt => state(instance))
- 
+
   nonSchmidActive = size(prm%nonSchmidCoeff) > 0
- 
+
   do i = 1, prm%totalNslip
     tau_pos(i) =       math_mul33xx33(Mp,prm%nonSchmid_pos(1:3,1:3,i)) - stt%crss_back(i,of)
     tau_neg(i) = merge(math_mul33xx33(Mp,prm%nonSchmid_neg(1:3,1:3,i)) - stt%crss_back(i,of), &
                        0.0_pReal, nonSchmidActive)
   enddo
- 
+
   where(dNeq0(tau_pos))
     gdot_pos = prm%gdot0 * merge(0.5_pReal,1.0_pReal, nonSchmidActive) &                            ! 1/2 if non-Schmid active
              * sign(abs(tau_pos/stt%crss(:,of))**prm%n,  tau_pos)
   else where
     gdot_pos = 0.0_pReal
   end where
- 
+
   where(dNeq0(tau_neg))
     gdot_neg = prm%gdot0 * 0.5_pReal &                                                              ! only used if non-Schmid active, always 1/2
              * sign(abs(tau_neg/stt%crss(:,of))**prm%n,  tau_neg)
   else where
     gdot_neg = 0.0_pReal
   end where
- 
+
   if (present(dgdot_dtau_pos)) then
     where(dNeq0(gdot_pos))
       dgdot_dtau_pos = gdot_pos*prm%n/tau_pos

src/constitutive_plastic_none.f90

@@ -18,19 +18,19 @@ module subroutine plastic_none_init
     Ninstance, &
     p, &
     NipcMyPhase
- 
+
-  write(6,'(/,a)')   ' <<<+-  plastic_'//PLASTICITY_NONE_label//' init  -+>>>'
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_NONE_label//' init  -+>>>'; flush(6)
- 
+
   Ninstance = count(phase_plasticity == PLASTICITY_NONE_ID)
   if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
     write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
- 
+
   do p = 1, size(phase_plasticity)
     if (phase_plasticity(p) /= PLASTICITY_NONE_ID) cycle
- 
+
     NipcMyPhase = count(material_phaseAt == p) * discretization_nIP
     call material_allocatePlasticState(p,NipcMyPhase,0,0,0)
- 
+
   enddo
 
 end subroutine plastic_none_init

src/constitutive_plastic_nonlocal.f90

@@ -48,32 +48,6 @@ submodule(constitutive) plastic_nonlocal
   real(pReal), dimension(:,:,:,:,:,:), allocatable :: &
     compatibility                                                                                   !< slip system compatibility between me and my neighbors
 
-  enum, bind(c)
-    enumerator :: &
-      undefined_ID, &
-      rho_sgl_mob_edg_pos_ID, &
-      rho_sgl_mob_edg_neg_ID, &
-      rho_sgl_mob_scr_pos_ID, &
-      rho_sgl_mob_scr_neg_ID, &
-      rho_sgl_imm_edg_pos_ID, &
-      rho_sgl_imm_edg_neg_ID, &
-      rho_sgl_imm_scr_pos_ID, &
-      rho_sgl_imm_scr_neg_ID, &
-      rho_dip_edg_ID, &
-      rho_dip_scr_ID, &
-      rho_forest_ID, &
-      resolvedstress_back_ID, &
-      tau_pass_ID, &
-      rho_dot_sgl_ID, &
-      rho_dot_sgl_mobile_ID, &
-      rho_dot_dip_ID, &
-      v_edg_pos_ID, &
-      v_edg_neg_ID, &
-      v_scr_pos_ID, &
-      v_scr_neg_ID, &
-      gamma_ID
-  end enum
-
   type :: tParameters                                                                               !< container type for internal constitutive parameters
     real(pReal) :: &
       atomicVolume, &                                                                               !< atomic volume
@@ -135,14 +109,12 @@ submodule(constitutive) plastic_nonlocal
     integer, dimension(:) ,allocatable :: &
       Nslip,&
       colinearSystem                                                                                !< colinear system to the active slip system (only valid for fcc!)
-
+    character(len=pStringLen), allocatable, dimension(:) :: &
+      output
     logical :: &
       shortRangeStressCorrection, &                                                                 !< flag indicating the use of the short range stress correction by a excess density gradient term
       probabilisticMultiplication
 
-    integer(kind(undefined_ID)),  dimension(:), allocatable :: &
-      outputID                                                                                      !< ID of each post result output
-
   end type tParameters
 
   type :: tNonlocalMicrostructure
@@ -198,22 +170,19 @@ module subroutine plastic_nonlocal_init
   integer :: &
     sizeState, sizeDotState,sizeDependentState, sizeDeltaState, &
     maxNinstances, &
-    p, i, &
+    p, &
     l, &
     s1, s2, &
     s, &
     t, &
     c
 
-  integer(kind(undefined_ID)) :: &
-    outputID
   character(len=pStringLen) :: &
     extmsg    = '', &
     structure
-  character(len=pStringLen), dimension(:), allocatable :: outputs
   integer :: NofMyPhase
 
-  write(6,'(/,a)') ' <<<+-  constitutive_'//PLASTICITY_NONLOCAL_label//' init  -+>>>'
+  write(6,'(/,a)') ' <<<+-  constitutive_'//PLASTICITY_NONLOCAL_label//' init  -+>>>'; flush(6)
 
   write(6,'(/,a)') ' Reuber et al., Acta Materialia 71:333–348, 2014'
   write(6,'(a)')   ' https://doi.org/10.1016/j.actamat.2014.03.012'
@@ -407,60 +376,7 @@ module subroutine plastic_nonlocal_init
 
     endif slipActive
 
-    outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+    prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
-    allocate(prm%outputID(0))
-    do i=1, size(outputs)
-      outputID = undefined_ID
-      select case(trim(outputs(i)))
-        case ('rho_sgl_mob_edg_pos')
-          outputID = merge(rho_sgl_mob_edg_pos_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_sgl_mob_edg_neg')
-          outputID = merge(rho_sgl_mob_edg_neg_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_sgl_mob_scr_pos')
-          outputID = merge(rho_sgl_mob_scr_pos_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_sgl_mob_scr_neg')
-          outputID = merge(rho_sgl_mob_scr_neg_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_sgl_imm_edg_pos')
-          outputID = merge(rho_sgl_imm_edg_pos_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_sgl_imm_edg_neg')
-          outputID = merge(rho_sgl_imm_edg_neg_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_sgl_imm_scr_pos')
-          outputID = merge(rho_sgl_imm_scr_pos_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_sgl_imm_scr_neg')
-          outputID = merge(rho_sgl_imm_scr_neg_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_dip_edg')
-          outputID = merge(rho_dip_edg_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_dip_scr')
-          outputID = merge(rho_dip_scr_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_forest')
-          outputID = merge(rho_forest_ID,undefined_ID,prm%totalNslip>0)
-        case ('resolvedstress_back')
-          outputID = merge(resolvedstress_back_ID,undefined_ID,prm%totalNslip>0)
-        case ('tau_pass')
-          outputID = merge(tau_pass_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_dot_sgl')
-          outputID = merge(rho_dot_sgl_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_dot_sgl_mobile')
-          outputID = merge(rho_dot_sgl_mobile_ID,undefined_ID,prm%totalNslip>0)
-        case ('rho_dot_dip')
-          outputID = merge(rho_dot_dip_ID,undefined_ID,prm%totalNslip>0)
-        case ('v_edg_pos')
-          outputID = merge(v_edg_pos_ID,undefined_ID,prm%totalNslip>0)
-        case ('v_edg_neg')
-          outputID = merge(v_edg_neg_ID,undefined_ID,prm%totalNslip>0)
-        case ('v_scr_pos')
-          outputID = merge(v_scr_pos_ID,undefined_ID,prm%totalNslip>0)
-        case ('v_scr_neg')
-          outputID = merge(v_scr_neg_ID,undefined_ID,prm%totalNslip>0)
-        case ('gamma')
-          outputID = merge(gamma_ID,undefined_ID,prm%totalNslip>0)
-      end select
-
-      if (outputID /= undefined_ID) then
-        prm%outputID = [prm%outputID , outputID]
-      endif
-
-    enddo
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
@@ -561,7 +477,7 @@ module subroutine plastic_nonlocal_init
         stt%v_scr_neg  => plasticState(p)%state             (15*prm%totalNslip + 1:16*prm%totalNslip ,1:NofMyPhase)
 
     allocate(dst%tau_pass(prm%totalNslip,NofMyPhase),source=0.0_pReal)
-    allocate(dst%tau_Back(prm%totalNslip,NofMyPhase),     source=0.0_pReal)
+    allocate(dst%tau_back(prm%totalNslip,NofMyPhase),source=0.0_pReal)
     end associate
 
     if (NofMyPhase > 0) call stateInit(p,NofMyPhase)
@@ -1968,62 +1884,63 @@ module subroutine plastic_nonlocal_results(instance,group)
 
   integer,         intent(in) :: instance
   character(len=*),intent(in) :: group
+
   integer :: o
 
   associate(prm => param(instance),dst => microstructure(instance),stt=>state(instance))
-  outputsLoop: do o = 1,size(prm%outputID)
+  outputsLoop: do o = 1,size(prm%output)
-    select case(prm%outputID(o))
+    select case(trim(prm%output(o)))
-      case (rho_sgl_mob_edg_pos_ID)
+      case('rho_sgl_mob_edg_pos')
-        call results_writeDataset(group,stt%rho_sgl_mob_edg_pos, 'rho_sgl_mob_edg_pos', &
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_sgl_mob_edg_pos, 'rho_sgl_mob_edg_pos', &
-                                  'positive mobile edge density','1/m²')
+                                                       'positive mobile edge density','1/m²')
-      case (rho_sgl_imm_edg_pos_ID)
+      case('rho_sgl_imm_edg_pos')
-        call results_writeDataset(group,stt%rho_sgl_imm_edg_pos, 'rho_sgl_imm_edg_pos',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_sgl_imm_edg_pos, 'rho_sgl_imm_edg_pos',&
-                                  'positive immobile edge density','1/m²')
+                                                       'positive immobile edge density','1/m²')
-      case (rho_sgl_mob_edg_neg_ID)
+      case('rho_sgl_mob_edg_neg')
-        call results_writeDataset(group,stt%rho_sgl_mob_edg_neg, 'rho_sgl_mob_edg_neg',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_sgl_mob_edg_neg, 'rho_sgl_mob_edg_neg',&
-                                  'negative mobile edge density','1/m²')
+                                                       'negative mobile edge density','1/m²')
-      case (rho_sgl_imm_edg_neg_ID)
+      case('rho_sgl_imm_edg_neg')
-        call results_writeDataset(group,stt%rho_sgl_imm_edg_neg, 'rho_sgl_imm_edg_neg',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_sgl_imm_edg_neg, 'rho_sgl_imm_edg_neg',&
-                                  'negative immobile edge density','1/m²')
+                                                       'negative immobile edge density','1/m²')
-      case (rho_dip_edg_ID)
+      case('rho_dip_edg')
-        call results_writeDataset(group,stt%rho_dip_edg, 'rho_dip_edg',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_dip_edg, 'rho_dip_edg',&
-                                  'edge dipole density','1/m²')
+                                                       'edge dipole density','1/m²')
-      case (rho_sgl_mob_scr_pos_ID)
+      case('rho_sgl_mob_scr_pos')
-        call results_writeDataset(group,stt%rho_sgl_mob_scr_pos, 'rho_sgl_mob_scr_pos',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_sgl_mob_scr_pos, 'rho_sgl_mob_scr_pos',&
-                                  'positive mobile screw density','1/m²')
+                                                       'positive mobile screw density','1/m²')
-      case (rho_sgl_imm_scr_pos_ID)
+      case('rho_sgl_imm_scr_pos')
-        call results_writeDataset(group,stt%rho_sgl_imm_scr_pos, 'rho_sgl_imm_scr_pos',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_sgl_imm_scr_pos, 'rho_sgl_imm_scr_pos',&
-                                  'positive immobile screw density','1/m²')
+                                                       'positive immobile screw density','1/m²')
-      case (rho_sgl_mob_scr_neg_ID)
+      case('rho_sgl_mob_scr_neg')
-        call results_writeDataset(group,stt%rho_sgl_mob_scr_neg, 'rho_sgl_mob_scr_neg',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_sgl_mob_scr_neg, 'rho_sgl_mob_scr_neg',&
-                                  'negative mobile screw density','1/m²')
+                                                       'negative mobile screw density','1/m²')
-      case (rho_sgl_imm_scr_neg_ID)
+      case('rho_sgl_imm_scr_neg')
-        call results_writeDataset(group,stt%rho_sgl_imm_scr_neg, 'rho_sgl_imm_scr_neg',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_sgl_imm_scr_neg, 'rho_sgl_imm_scr_neg',&
-                                  'negative immobile screw density','1/m²')
+                                                       'negative immobile screw density','1/m²')
-      case (rho_dip_scr_ID)
+      case('rho_dip_scr')
-        call results_writeDataset(group,stt%rho_dip_scr, 'rho_dip_scr',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_dip_scr, 'rho_dip_scr',&
-                                  'screw dipole density','1/m²')
+                                                       'screw dipole density','1/m²')
-      case (rho_forest_ID)
+      case('rho_forest')
-        call results_writeDataset(group,stt%rho_forest, 'rho_forest',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%rho_forest, 'rho_forest',&
-                                  'forest density','1/m²')
+                                                       'forest density','1/m²')
-      case (v_edg_pos_ID)
+      case('v_edg_pos')
-        call results_writeDataset(group,stt%v_edg_pos, 'v_edg_pos',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%v_edg_pos, 'v_edg_pos',&
-                                  'positive edge velocity','m/s')
+                                                       'positive edge velocity','m/s')
-      case (v_edg_neg_ID)
+      case('v_edg_neg')
-        call results_writeDataset(group,stt%v_edg_neg, 'v_edg_neg',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%v_edg_neg, 'v_edg_neg',&
-                                  'negative edge velocity','m/s')
+                                                       'negative edge velocity','m/s')
-      case (v_scr_pos_ID)
+      case('v_scr_pos')
-        call results_writeDataset(group,stt%v_scr_pos, 'v_scr_pos',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%v_scr_pos, 'v_scr_pos',&
-                                  'positive srew velocity','m/s')
+                                                       'positive srew velocity','m/s')
-      case (v_scr_neg_ID)
+      case('v_scr_neg')
-        call results_writeDataset(group,stt%v_scr_neg, 'v_scr_neg',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%v_scr_neg, 'v_scr_neg',&
-                                  'negative screw velocity','m/s')
+                                                       'negative screw velocity','m/s')
-      case(gamma_ID)
+      case('gamma')
-        call results_writeDataset(group,stt%gamma,'gamma',&
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%gamma,'gamma',&
-                                  'plastic shear','1')
+                                                       'plastic shear','1')
-      case (tau_pass_ID)
+      case('tau_pass')
-        call results_writeDataset(group,dst%tau_pass,'tau_pass',&
+        if(prm%totalNslip>0) call results_writeDataset(group,dst%tau_pass,'tau_pass',&
-                                  'passing stress for slip','Pa')
+                                                       'passing stress for slip','Pa')
     end select
   enddo outputsLoop
   end associate

src/constitutive_plastic_phenopowerlaw.f90

@@ -6,19 +6,6 @@
 !--------------------------------------------------------------------------------------------------
 submodule(constitutive) plastic_phenopowerlaw
 
-  enum, bind(c)
-    enumerator :: &
-      undefined_ID, &
-      resistance_slip_ID, &
-      accumulatedshear_slip_ID, &
-      shearrate_slip_ID, &
-      resolvedstress_slip_ID, &
-      resistance_twin_ID, &
-      accumulatedshear_twin_ID, &
-      shearrate_twin_ID, &
-      resolvedstress_twin_ID
-  end enum
- 
   type :: tParameters
     real(pReal) :: &
       gdot0_slip, &                                                                                 !< reference shear strain rate for slip
@@ -37,19 +24,19 @@ submodule(constitutive) plastic_phenopowerlaw
       aTolResistance, &                                                                             !< absolute tolerance for integration of xi
       aTolShear, &                                                                                  !< absolute tolerance for integration of gamma
       aTolTwinfrac                                                                                  !< absolute tolerance for integration of f
-    real(pReal), allocatable, dimension(:) :: &
+    real(pReal),               allocatable, dimension(:) :: &
       xi_slip_0, &                                                                                  !< initial critical shear stress for slip
       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)
       gamma_twin_char                                                                               !< characteristic shear for twins
-    real(pReal), allocatable, dimension(:,:) :: &
+    real(pReal),               allocatable, dimension(:,:) :: &
       interaction_SlipSlip, &                                                                       !< slip resistance from slip activity
       interaction_SlipTwin, &                                                                       !< slip resistance from twin activity
       interaction_TwinSlip, &                                                                       !< twin resistance from slip activity
       interaction_TwinTwin                                                                          !< twin resistance from twin activity
-    real(pReal),  allocatable, dimension(:,:,:) :: &
+    real(pReal),               allocatable, dimension(:,:,:) :: &
       Schmid_slip, &
       Schmid_twin, &
       nonSchmid_pos, &
@@ -57,13 +44,13 @@ submodule(constitutive) plastic_phenopowerlaw
     integer :: &
       totalNslip, &                                                                                 !< total number of active slip system
       totalNtwin                                                                                    !< total number of active twin systems
-    integer,      allocatable, dimension(:) :: &
+    integer,                   allocatable, dimension(:) :: &
       Nslip, &                                                                                      !< number of active slip systems for each family
       Ntwin                                                                                         !< number of active twin systems for each family
-    integer(kind(undefined_ID)), allocatable, dimension(:) :: &
+    character(len=pStringLen), allocatable, dimension(:) :: &
-      outputID                                                                                      !< ID of each post result output
+      output
   end type tParameters
- 
+
   type :: tPhenopowerlawState
     real(pReal), pointer, dimension(:,:) :: &
       xi_slip, &
@@ -71,7 +58,7 @@ submodule(constitutive) plastic_phenopowerlaw
       gamma_slip, &
       gamma_twin
   end type tPhenopowerlawState
- 
+
 !--------------------------------------------------------------------------------------------------
 ! containers for parameters and state
   type(tParameters),         allocatable, dimension(:) :: param
@@ -83,7 +70,7 @@ contains
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief module initialization
+!> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_phenopowerlaw_init
@@ -91,51 +78,46 @@ module subroutine plastic_phenopowerlaw_init
   integer :: &
     Ninstance, &
     p, i, &
-    NipcMyPhase, outputSize, &
+    NipcMyPhase, &
     sizeState, sizeDotState, &
     startIndex, endIndex
- 
+
-  integer(kind(undefined_ID)) :: &
-    outputID
- 
   character(len=pStringLen) :: &
     extmsg = ''
-  character(len=pStringLen), dimension(:), allocatable :: &
+
-    outputs
+  write(6,'(/,a)') ' <<<+-  plastic_'//PLASTICITY_PHENOPOWERLAW_label//' init  -+>>>'; flush(6)
- 
+
-  write(6,'(/,a)')   ' <<<+-  plastic_'//PLASTICITY_PHENOPOWERLAW_label//' init  -+>>>'
- 
   Ninstance = count(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)
   if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
     write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
- 
+
   allocate(param(Ninstance))
   allocate(state(Ninstance))
   allocate(dotState(Ninstance))
- 
+
   do p = 1, 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)), &
               config => config_phase(p))
- 
+
 !--------------------------------------------------------------------------------------------------
 !  optional parameters that need to be defined
     prm%c_1            = config%getFloat('twin_c',defaultVal=0.0_pReal)
     prm%c_2            = config%getFloat('twin_b',defaultVal=1.0_pReal)
     prm%c_3            = config%getFloat('twin_e',defaultVal=0.0_pReal)
     prm%c_4            = config%getFloat('twin_d',defaultVal=0.0_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'
- 
+
 !--------------------------------------------------------------------------------------------------
 ! slip related parameters
     prm%Nslip      = config%getInts('nslip',defaultVal=emptyIntArray)
@@ -143,7 +125,7 @@ module subroutine plastic_phenopowerlaw_init
     slipActive: if (prm%totalNslip > 0) then
       prm%Schmid_slip = lattice_SchmidMatrix_slip(prm%Nslip,config%getString('lattice_structure'),&
                                                   config%getFloat('c/a',defaultVal=0.0_pReal))
- 
+
       if(trim(config%getString('lattice_structure')) == 'bcc') then
         prm%nonSchmidCoeff = config%getFloats('nonschmid_coefficients',&
                                               defaultVal = emptyRealArray)
@@ -157,22 +139,22 @@ module subroutine plastic_phenopowerlaw_init
       prm%interaction_SlipSlip = lattice_interaction_SlipBySlip(prm%Nslip, &
                                                                 config%getFloats('interaction_slipslip'), &
                                                                 config%getString('lattice_structure'))
- 
+
       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,size(prm%Nslip))])
- 
+
       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)
       prm%xi_slip_sat = math_expand(prm%xi_slip_sat,prm%Nslip)
       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 (    prm%a_slip      <= 0.0_pReal)      extmsg = trim(extmsg)//' a_slip'
@@ -183,7 +165,7 @@ module subroutine plastic_phenopowerlaw_init
       allocate(prm%interaction_SlipSlip(0,0))
       allocate(prm%xi_slip_0(0))
     endif slipActive
- 
+
 !--------------------------------------------------------------------------------------------------
 ! twin related parameters
     prm%Ntwin      = config%getInts('ntwin', defaultVal=emptyIntArray)
@@ -196,17 +178,17 @@ module subroutine plastic_phenopowerlaw_init
                                                                 config%getString('lattice_structure'))
       prm%gamma_twin_char      = lattice_characteristicShear_twin(prm%Ntwin,config%getString('lattice_structure'),&
                                                              config%getFloat('c/a'))
- 
+
       prm%xi_twin_0            = config%getFloats('tau0_twin',requiredSize=size(prm%Ntwin))
- 
+
       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 (prm%n_twin     <= 0.0_pReal)  extmsg = trim(extmsg)//' n_twin'
@@ -215,7 +197,7 @@ module subroutine plastic_phenopowerlaw_init
       allocate(prm%xi_twin_0(0))
       allocate(prm%gamma_twin_char(0))
     endif twinActive
- 
+
 !--------------------------------------------------------------------------------------------------
 ! slip-twin related parameters
     slipAndTwinActive: if (prm%totalNslip > 0 .and. prm%totalNtwin > 0) then
@@ -231,63 +213,25 @@ module subroutine plastic_phenopowerlaw_init
       allocate(prm%interaction_TwinSlip(prm%TotalNtwin,prm%TotalNslip))                             ! at least one dimension is 0
       prm%h0_TwinSlip = 0.0_pReal
     endif slipAndTwinActive
- 
+
 !--------------------------------------------------------------------------------------------------
 !  exit if any parameter is out of range
     if (extmsg /= '') &
       call IO_error(211,ext_msg=trim(extmsg)//'('//PLASTICITY_PHENOPOWERLAW_label//')')
- 
+
 !--------------------------------------------------------------------------------------------------
 !  output pararameters
-    outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+    prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
-    allocate(prm%outputID(0))
+
-    do i=1, size(outputs)
-      outputID = undefined_ID
-      select case(outputs(i))
- 
-        case ('resistance_slip')
-          outputID = merge(resistance_slip_ID,undefined_ID,prm%totalNslip>0)
-          outputSize = prm%totalNslip
-        case ('accumulatedshear_slip')
-          outputID = merge(accumulatedshear_slip_ID,undefined_ID,prm%totalNslip>0)
-          outputSize = prm%totalNslip
-        case ('shearrate_slip')
-          outputID = merge(shearrate_slip_ID,undefined_ID,prm%totalNslip>0)
-          outputSize = prm%totalNslip
-        case ('resolvedstress_slip')
-          outputID = merge(resolvedstress_slip_ID,undefined_ID,prm%totalNslip>0)
-          outputSize = prm%totalNslip
- 
-        case ('resistance_twin')
-          outputID = merge(resistance_twin_ID,undefined_ID,prm%totalNtwin>0)
-          outputSize = prm%totalNtwin
-        case ('accumulatedshear_twin')
-          outputID = merge(accumulatedshear_twin_ID,undefined_ID,prm%totalNtwin>0)
-          outputSize = prm%totalNtwin
-        case ('shearrate_twin')
-          outputID = merge(shearrate_twin_ID,undefined_ID,prm%totalNtwin>0)
-          outputSize = prm%totalNtwin
-        case ('resolvedstress_twin')
-          outputID = merge(resolvedstress_twin_ID,undefined_ID,prm%totalNtwin>0)
-          outputSize = prm%totalNtwin
- 
-      end select
- 
-      if (outputID /= undefined_ID) then
-        prm%outputID = [prm%outputID, outputID]
-      endif
- 
-    enddo
- 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
     NipcMyPhase = count(material_phaseAt == p) * discretization_nIP
     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)
- 
+
 !--------------------------------------------------------------------------------------------------
 ! locally defined state aliases and initialization of state0 and aTolState
     startIndex = 1
@@ -296,14 +240,14 @@ module subroutine plastic_phenopowerlaw_init
     stt%xi_slip = spread(prm%xi_slip_0, 2, NipcMyPhase)
     dot%xi_slip => plasticState(p)%dotState(startIndex:endIndex,:)
     plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
- 
+
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%totalNtwin
     stt%xi_twin => plasticState(p)%state   (startIndex:endIndex,:)
     stt%xi_twin = spread(prm%xi_twin_0, 2, NipcMyPhase)
     dot%xi_twin => plasticState(p)%dotState(startIndex:endIndex,:)
     plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
- 
+
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%totalNslip
     stt%gamma_slip => plasticState(p)%state   (startIndex:endIndex,:)
@@ -317,18 +261,18 @@ module subroutine plastic_phenopowerlaw_init
     stt%gamma_twin => plasticState(p)%state   (startIndex:endIndex,:)
     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
- 
+
     end associate
- 
+
   enddo
 
 end subroutine plastic_phenopowerlaw_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates plastic velocity gradient and its tangent
+!> @brief Calculate plastic velocity gradient and its tangent.
 !> @details asummes that deformation by dislocation glide affects twinned and untwinned volume
 !  equally (Taylor assumption). Twinning happens only in untwinned volume
 !--------------------------------------------------------------------------------------------------
@@ -338,13 +282,13 @@ pure module subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,insta
     Lp                                                                                              !< plastic velocity gradient
   real(pReal), dimension(3,3,3,3), intent(out) :: &
     dLp_dMp                                                                                         !< derivative of Lp with respect to the Mandel stress
- 
+
   real(pReal), dimension(3,3), intent(in) :: &
     Mp                                                                                              !< Mandel stress
   integer,               intent(in) :: &
     instance, &
     of
- 
+
   integer :: &
     i,k,l,m,n
   real(pReal), dimension(param(instance)%totalNslip) :: &
@@ -352,12 +296,12 @@ pure module subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,insta
     dgdot_dtauslip_pos,dgdot_dtauslip_neg
   real(pReal), dimension(param(instance)%totalNtwin) :: &
     gdot_twin,dgdot_dtautwin
- 
+
   Lp = 0.0_pReal
   dLp_dMp = 0.0_pReal
- 
+
   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, prm%totalNslip
     Lp = Lp + (gdot_slip_pos(i)+gdot_slip_neg(i))*prm%Schmid_slip(1:3,1:3,i)
@@ -366,7 +310,7 @@ pure module subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,insta
                        + 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(Mp,instance,of,gdot_twin,dgdot_dtautwin)
   twinSystems: do i = 1, prm%totalNtwin
     Lp = Lp + gdot_twin(i)*prm%Schmid_twin(1:3,1:3,i)
@@ -374,14 +318,14 @@ pure module subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,insta
       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 subroutine plastic_phenopowerlaw_LpAndItsTangent
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calculates the rate of change of microstructure
+!> @brief Calculate the rate of change of microstructure.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
 
@@ -390,7 +334,7 @@ module subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
   integer,                      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal) :: &
     c_SlipSlip,c_TwinSlip,c_TwinTwin, &
     xi_slip_sat_offset,&
@@ -398,9 +342,9 @@ module subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
   real(pReal), dimension(param(instance)%totalNslip) :: &
     left_SlipSlip,right_SlipSlip, &
     gdot_slip_pos,gdot_slip_neg
- 
+
   associate(prm => param(instance), stt => state(instance), dot => dotState(instance))
- 
+
   sumGamma = sum(stt%gamma_slip(:,of))
   sumF     = sum(stt%gamma_twin(:,of)/prm%gamma_twin_char)
 
@@ -409,26 +353,26 @@ module subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
   c_SlipSlip = prm%h0_slipslip * (1.0_pReal + prm%c_1*sumF** prm%c_2)
   c_TwinSlip = prm%h0_TwinSlip * sumGamma**prm%c_3
   c_TwinTwin = prm%h0_TwinTwin * sumF**prm%c_4
- 
+
 !--------------------------------------------------------------------------------------------------
 !  calculate left and right vectors
   left_SlipSlip  = 1.0_pReal + prm%H_int
   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(Mp,instance,of,gdot_slip_pos,gdot_slip_neg)
   dot%gamma_slip(:,of) = abs(gdot_slip_pos+gdot_slip_neg)
   call kinetics_twin(Mp,instance,of,dot%gamma_twin(:,of))
- 
+
 !--------------------------------------------------------------------------------------------------
 ! hardening
   dot%xi_slip(:,of) = c_SlipSlip * left_SlipSlip * &
                       matmul(prm%interaction_SlipSlip,dot%gamma_slip(:,of)*right_SlipSlip) &
                     + matmul(prm%interaction_SlipTwin,dot%gamma_twin(:,of))
- 
+
   dot%xi_twin(:,of) = c_TwinSlip * matmul(prm%interaction_TwinSlip,dot%gamma_slip(:,of)) &
                     + c_TwinTwin * matmul(prm%interaction_TwinTwin,dot%gamma_twin(:,of))
   end associate
@@ -437,33 +381,33 @@ end subroutine plastic_phenopowerlaw_dotState
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief writes results to HDF5 output file
+!> @brief Write results to HDF5 output file.
 !--------------------------------------------------------------------------------------------------
 module subroutine plastic_phenopowerlaw_results(instance,group)
 
   integer,          intent(in) :: instance
   character(len=*), intent(in) :: group
-  
+
   integer :: o
 
   associate(prm => param(instance), stt => state(instance))
-  outputsLoop: do o = 1,size(prm%outputID)
+  outputsLoop: do o = 1,size(prm%output)
-    select case(prm%outputID(o))
+    select case(trim(prm%output(o)))
+
+      case('resistance_slip')
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%xi_slip,   'xi_sl', &
+                                                       'resistance against plastic slip','Pa')
+      case('accumulatedshear_slip')
+        if(prm%totalNslip>0) call results_writeDataset(group,stt%gamma_slip,'gamma_sl', &
+                                                       'plastic shear','1')
+
+      case('resistance_twin')
+        if(prm%totalNtwin>0) call results_writeDataset(group,stt%xi_twin,   'xi_tw', &
+                                                       'resistance against twinning','Pa')
+      case('accumulatedshear_twin')
+        if(prm%totalNtwin>0) call results_writeDataset(group,stt%gamma_twin,'gamma_tw', &
+                                                       'twinning shear','1')
 
-      case (resistance_slip_ID)
-        call results_writeDataset(group,stt%xi_slip,   'xi_sl', &
-                                  'resistance against plastic slip','Pa')
-      case (accumulatedshear_slip_ID)
-        call results_writeDataset(group,stt%gamma_slip,'gamma_sl', &
-                                  'plastic shear','1')
-                                  
-      case (resistance_twin_ID)
-        call results_writeDataset(group,stt%xi_twin,   'xi_tw', &
-                                  'resistance against twinning','Pa')
-      case (accumulatedshear_twin_ID)
-        call results_writeDataset(group,stt%gamma_twin,'gamma_tw', &
-                                  'twinning shear','1')
-        
     end select
   enddo outputsLoop
   end associate
@@ -472,10 +416,11 @@ end subroutine plastic_phenopowerlaw_results
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Shear rates on slip systems and their derivatives with respect to resolved stress
+!> @brief Calculate 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
+! 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)
@@ -485,44 +430,44 @@ pure subroutine kinetics_slip(Mp,instance,of, &
   integer,                      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal),                  intent(out), dimension(param(instance)%totalNslip) :: &
     gdot_slip_pos, &
     gdot_slip_neg
   real(pReal),                  intent(out), optional, dimension(param(instance)%totalNslip) :: &
     dgdot_dtau_slip_pos, &
     dgdot_dtau_slip_neg
- 
+
   real(pReal), dimension(param(instance)%totalNslip) :: &
     tau_slip_pos, &
     tau_slip_neg
   integer :: i
   logical :: nonSchmidActive
- 
+
   associate(prm => param(instance), stt => state(instance))
- 
+
   nonSchmidActive = size(prm%nonSchmidCoeff) > 0
- 
+
   do i = 1, prm%totalNslip
     tau_slip_pos(i) =       math_mul33xx33(Mp,prm%nonSchmid_pos(1:3,1:3,i))
     tau_slip_neg(i) = merge(math_mul33xx33(Mp,prm%nonSchmid_neg(1:3,1:3,i)), &
                             0.0_pReal, nonSchmidActive)
   enddo
- 
+
   where(dNeq0(tau_slip_pos))
     gdot_slip_pos = prm%gdot0_slip * merge(0.5_pReal,1.0_pReal, nonSchmidActive) &                  ! 1/2 if non-Schmid active
                   * sign(abs(tau_slip_pos/stt%xi_slip(:,of))**prm%n_slip,  tau_slip_pos)
   else where
     gdot_slip_pos = 0.0_pReal
   end where
- 
+
   where(dNeq0(tau_slip_neg))
     gdot_slip_neg = prm%gdot0_slip * 0.5_pReal &                                                    ! only used if non-Schmid active, always 1/2
                   * sign(abs(tau_slip_neg/stt%xi_slip(:,of))**prm%n_slip,  tau_slip_neg)
   else where
     gdot_slip_neg = 0.0_pReal
   end where
- 
+
   if (present(dgdot_dtau_slip_pos)) then
     where(dNeq0(gdot_slip_pos))
       dgdot_dtau_slip_pos = gdot_slip_pos*prm%n_slip/tau_slip_pos
@@ -543,9 +488,9 @@ end subroutine kinetics_slip
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Shear rates on twin systems and their derivatives with respect to resolved stress.
+!> @brief Calculate shear rates on twin systems and their derivatives with respect to resolved
-!  twinning is assumed to take place only in untwinned volume.
+!         stress. Twinning is assumed to take place only in untwinned volume.
-!> @details Derivates are calculated only optionally.
+!> @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.
 !--------------------------------------------------------------------------------------------------
@@ -557,29 +502,29 @@ pure subroutine kinetics_twin(Mp,instance,of,&
   integer,                      intent(in) :: &
     instance, &
     of
- 
+
   real(pReal), dimension(param(instance)%totalNtwin), intent(out) :: &
     gdot_twin
   real(pReal), dimension(param(instance)%totalNtwin), intent(out), optional :: &
     dgdot_dtau_twin
- 
+
   real(pReal), dimension(param(instance)%totalNtwin) :: &
     tau_twin
   integer :: i
- 
+
   associate(prm => param(instance), stt => state(instance))
- 
+
   do i = 1, 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-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
- 
+
   if (present(dgdot_dtau_twin)) then
     where(dNeq0(gdot_twin))
       dgdot_dtau_twin = gdot_twin*prm%n_twin/tau_twin
@@ -587,7 +532,7 @@ pure subroutine kinetics_twin(Mp,instance,of,&
       dgdot_dtau_twin = 0.0_pReal
     end where
   endif
- 
+
   end associate
 
 end subroutine kinetics_twin

src/crystallite.f90

@@ -57,9 +57,7 @@ module crystallite
     crystallite_Li0, &                                                                              !< intermediate velocitiy grad at start of FE inc
     crystallite_partionedLi0                                                                        !< intermediate velocity grad at start of homog inc
   real(pReal),                dimension(:,:,:,:,:),    allocatable :: &
-    crystallite_invFp, &                                                                            !< inverse of current plastic def grad (end of converged time step)
     crystallite_subFp0,&                                                                            !< plastic def grad at start of crystallite inc
-    crystallite_invFi, &                                                                            !< inverse of current intermediate def grad (end of converged time step)
     crystallite_subFi0,&                                                                            !< intermediate def grad at start of crystallite inc
     crystallite_subF,  &                                                                            !< def grad to be reached at end of crystallite inc
     crystallite_subF0, &                                                                            !< def grad at start of crystallite inc
@@ -145,12 +143,10 @@ subroutine crystallite_init
   allocate(crystallite_partionedFp0(3,3,cMax,iMax,eMax),      source=0.0_pReal)
   allocate(crystallite_subFp0(3,3,cMax,iMax,eMax),            source=0.0_pReal)
   allocate(crystallite_Fp(3,3,cMax,iMax,eMax),                source=0.0_pReal)
-  allocate(crystallite_invFp(3,3,cMax,iMax,eMax),             source=0.0_pReal)
   allocate(crystallite_Fi0(3,3,cMax,iMax,eMax),               source=0.0_pReal)
   allocate(crystallite_partionedFi0(3,3,cMax,iMax,eMax),      source=0.0_pReal)
   allocate(crystallite_subFi0(3,3,cMax,iMax,eMax),            source=0.0_pReal)
   allocate(crystallite_Fi(3,3,cMax,iMax,eMax),                source=0.0_pReal)
-  allocate(crystallite_invFi(3,3,cMax,iMax,eMax),             source=0.0_pReal)
   allocate(crystallite_Fe(3,3,cMax,iMax,eMax),                source=0.0_pReal)
   allocate(crystallite_Lp0(3,3,cMax,iMax,eMax),               source=0.0_pReal)
   allocate(crystallite_partionedLp0(3,3,cMax,iMax,eMax),      source=0.0_pReal)
@@ -408,9 +404,7 @@ function crystallite_stress(dummyArgumentToPreventInternalCompilerErrorWithGCC)
           else
             crystallite_subStep(c,i,e)       = num%subStepSizeCryst * crystallite_subStep(c,i,e)
             crystallite_Fp   (1:3,1:3,c,i,e) =            crystallite_subFp0(1:3,1:3,c,i,e)
-            crystallite_invFp(1:3,1:3,c,i,e) = math_inv33(crystallite_Fp    (1:3,1:3,c,i,e))
             crystallite_Fi   (1:3,1:3,c,i,e) =            crystallite_subFi0(1:3,1:3,c,i,e)
-            crystallite_invFi(1:3,1:3,c,i,e) = math_inv33(crystallite_Fi    (1:3,1:3,c,i,e))
             crystallite_S    (1:3,1:3,c,i,e) =            crystallite_S0    (1:3,1:3,c,i,e)
             if (crystallite_subStep(c,i,e) < 1.0_pReal) then                                        ! actual (not initial) cutback
               crystallite_Lp (1:3,1:3,c,i,e) =            crystallite_subLp0(1:3,1:3,c,i,e)
@@ -431,11 +425,11 @@ function crystallite_stress(dummyArgumentToPreventInternalCompilerErrorWithGCC)
 !  prepare for integration
           if (crystallite_todo(c,i,e)) then
             crystallite_subF(1:3,1:3,c,i,e) = crystallite_subF0(1:3,1:3,c,i,e) &
-                                            + crystallite_subStep(c,i,e) * (crystallite_partionedF (1:3,1:3,c,i,e) &
+                                            + crystallite_subStep(c,i,e) *( crystallite_partionedF (1:3,1:3,c,i,e) &
-                                                                          - crystallite_partionedF0(1:3,1:3,c,i,e))
+                                                                           -crystallite_partionedF0(1:3,1:3,c,i,e))
-            crystallite_Fe(1:3,1:3,c,i,e) = matmul(matmul(crystallite_subF (1:3,1:3,c,i,e), &
+            crystallite_Fe(1:3,1:3,c,i,e) = matmul(matmul(crystallite_subF(1:3,1:3,c,i,e), &
-                                                          crystallite_invFp(1:3,1:3,c,i,e)), &
+                                                          math_inv33(crystallite_Fp(1:3,1:3,c,i,e))), &
-                                                   crystallite_invFi(1:3,1:3,c,i,e))
+                                                   math_inv33(crystallite_Fi(1:3,1:3,c,i,e)))
             crystallite_subdt(c,i,e) = crystallite_subStep(c,i,e) * crystallite_dt(c,i,e)
             crystallite_converged(c,i,e) = .false.
           endif
@@ -477,7 +471,9 @@ subroutine crystallite_stressTangent
     o, &
     p
 
-  real(pReal), dimension(3,3)     ::   temp_33_1, devNull,invSubFi0, temp_33_2, temp_33_3, temp_33_4
+  real(pReal), dimension(3,3)     ::   devNull, &
+                                       invSubFp0,invSubFi0,invFp,invFi, &
+                                       temp_33_1, temp_33_2, temp_33_3, temp_33_4
   real(pReal), dimension(3,3,3,3) ::   dSdFe, &
                                        dSdF, &
                                        dSdFi, &
@@ -493,7 +489,8 @@ subroutine crystallite_stressTangent
   real(pReal), dimension(9,9)::        temp_99
   logical :: error
 
-  !$OMP PARALLEL DO PRIVATE(dSdF,dSdFe,dSdFi,dLpdS,dLpdFi,dFpinvdF,dLidS,dLidFi,dFidS,invSubFi0,o,p, &
+  !$OMP PARALLEL DO PRIVATE(dSdF,dSdFe,dSdFi,dLpdS,dLpdFi,dFpinvdF,dLidS,dLidFi,dFidS,o,p, &
+  !$OMP                     invSubFp0,invSubFi0,invFp,invFi, &
   !$OMP                     rhs_3333,lhs_3333,temp_99,temp_33_1,temp_33_2,temp_33_3,temp_33_4,temp_3333,error)
   elementLooping: do e = FEsolving_execElem(1),FEsolving_execElem(2)
     do i = FEsolving_execIP(1),FEsolving_execIP(2)
@@ -507,16 +504,20 @@ subroutine crystallite_stressTangent
                                            crystallite_Fi(1:3,1:3,c,i,e), &
                                            c,i,e)
 
+        invFp = math_inv33(crystallite_Fp(1:3,1:3,c,i,e))
+        invFi = math_inv33(crystallite_Fi(1:3,1:3,c,i,e))
+        invSubFp0 = math_inv33(crystallite_subFp0(1:3,1:3,c,i,e))
+        invSubFi0 = math_inv33(crystallite_subFi0(1:3,1:3,c,i,e))
+
         if (sum(abs(dLidS)) < tol_math_check) then
           dFidS = 0.0_pReal
         else
-          invSubFi0 = math_inv33(crystallite_subFi0(1:3,1:3,c,i,e))
           lhs_3333 = 0.0_pReal; rhs_3333 = 0.0_pReal
           do o=1,3; do p=1,3
             lhs_3333(1:3,1:3,o,p) = lhs_3333(1:3,1:3,o,p) &
                                   + crystallite_subdt(c,i,e)*matmul(invSubFi0,dLidFi(1:3,1:3,o,p))
             lhs_3333(1:3,o,1:3,p) = lhs_3333(1:3,o,1:3,p) &
-                                  + crystallite_invFi(1:3,1:3,c,i,e)*crystallite_invFi(p,o,c,i,e)
+                                  + invFi*invFi(p,o)
             rhs_3333(1:3,1:3,o,p) = rhs_3333(1:3,1:3,o,p) &
                                   - crystallite_subdt(c,i,e)*matmul(invSubFi0,dLidS(1:3,1:3,o,p))
           enddo; enddo
@@ -538,18 +539,13 @@ subroutine crystallite_stressTangent
 
 !--------------------------------------------------------------------------------------------------
 ! calculate dSdF
-        temp_33_1 = transpose(matmul(crystallite_invFp(1:3,1:3,c,i,e), &
+        temp_33_1 = transpose(matmul(invFp,invFi))
-                                     crystallite_invFi(1:3,1:3,c,i,e)))
+        temp_33_2 = matmul(crystallite_subF(1:3,1:3,c,i,e),invSubFp0)
-        temp_33_2 = matmul(crystallite_subF(1:3,1:3,c,i,e), &
+        temp_33_3 = matmul(matmul(crystallite_subF(1:3,1:3,c,i,e),invFp), invSubFi0)
-                           math_inv33(crystallite_subFp0(1:3,1:3,c,i,e)))
-        temp_33_3 = matmul(matmul(crystallite_subF(1:3,1:3,c,i,e), &
-                                  crystallite_invFp (1:3,1:3,c,i,e)), &
-                           math_inv33(crystallite_subFi0(1:3,1:3,c,i,e)))
 
         do o=1,3; do p=1,3
           rhs_3333(p,o,1:3,1:3)  = matmul(dSdFe(p,o,1:3,1:3),temp_33_1)
-          temp_3333(1:3,1:3,p,o) = matmul(matmul(temp_33_2,dLpdS(1:3,1:3,p,o)), &
+          temp_3333(1:3,1:3,p,o) = matmul(matmul(temp_33_2,dLpdS(1:3,1:3,p,o)), invFi) &
-                                          crystallite_invFi(1:3,1:3,c,i,e)) &
                                  + matmul(temp_33_3,dLidS(1:3,1:3,p,o))
         enddo; enddo
         lhs_3333 = crystallite_subdt(c,i,e)*math_mul3333xx3333(dSdFe,temp_3333) &
@@ -569,15 +565,14 @@ subroutine crystallite_stressTangent
         temp_3333 = math_mul3333xx3333(dLpdS,dSdF)
         do o=1,3; do p=1,3
           dFpinvdF(1:3,1:3,p,o) = -crystallite_subdt(c,i,e) &
-                                * matmul(math_inv33(crystallite_subFp0(1:3,1:3,c,i,e)), &
+                                * matmul(invSubFp0, matmul(temp_3333(1:3,1:3,p,o),invFi))
-                                         matmul(temp_3333(1:3,1:3,p,o),crystallite_invFi(1:3,1:3,c,i,e)))
         enddo; enddo
 
 !--------------------------------------------------------------------------------------------------
 ! assemble dPdF
-        temp_33_1 = matmul(crystallite_S(1:3,1:3,c,i,e),transpose(crystallite_invFp(1:3,1:3,c,i,e)))
+        temp_33_1 = matmul(crystallite_S(1:3,1:3,c,i,e),transpose(invFp))
-        temp_33_2 = matmul(crystallite_invFp(1:3,1:3,c,i,e),temp_33_1)
+        temp_33_2 = matmul(invFp,temp_33_1)
-        temp_33_3 = matmul(crystallite_subF(1:3,1:3,c,i,e),crystallite_invFp(1:3,1:3,c,i,e))
+        temp_33_3 = matmul(crystallite_subF(1:3,1:3,c,i,e),invFp)
         temp_33_4 = matmul(temp_33_3,crystallite_S(1:3,1:3,c,i,e))
 
         crystallite_dPdF(1:3,1:3,1:3,1:3,c,i,e) = 0.0_pReal
@@ -589,7 +584,7 @@ subroutine crystallite_stressTangent
                                               + matmul(matmul(crystallite_subF(1:3,1:3,c,i,e), &
                                                        dFpinvdF(1:3,1:3,p,o)),temp_33_1) &
                                               + matmul(matmul(temp_33_3,dSdF(1:3,1:3,p,o)), &
-                                                       transpose(crystallite_invFp(1:3,1:3,c,i,e))) &
+                                                       transpose(invFp)) &
                                               + matmul(temp_33_4,transpose(dFpinvdF(1:3,1:3,p,o)))
         enddo; enddo
 
@@ -734,7 +729,7 @@ subroutine crystallite_results
     real(pReal), allocatable, dimension(:,:,:) :: select_tensors
     integer :: e,i,c,j
 
-    allocate(select_tensors(3,3,count(material_phaseAt==instance)*homogenization_maxNgrains*discretization_nIP))
+    allocate(select_tensors(3,3,count(material_phaseAt==instance)*discretization_nIP))
 
     j=0
     do e = 1, size(material_phaseAt,2)
@@ -793,28 +788,28 @@ logical function integrateStress(ipc,ip,el,timeFraction)
 
   real(pReal), dimension(3,3)::       F, &                                                          ! deformation gradient at end of timestep
                                       Fp_new, &                                                     ! plastic deformation gradient at end of timestep
-                                      Fe_new, &                                                     ! elastic deformation gradient at end of timestep
                                       invFp_new, &                                                  ! inverse of Fp_new
-                                      Fi_new, &                                                     ! gradient of intermediate deformation stages
-                                      invFi_new, &
                                       invFp_current, &                                              ! inverse of Fp_current
-                                      invFi_current, &                                              ! inverse of Fp_current
                                       Lpguess, &                                                    ! current guess for plastic velocity gradient
                                       Lpguess_old, &                                                ! known last good guess for plastic velocity gradient
                                       Lp_constitutive, &                                            ! plastic velocity gradient resulting from constitutive law
                                       residuumLp, &                                                 ! current residuum of plastic velocity gradient
                                       residuumLp_old, &                                             ! last residuum of plastic velocity gradient
                                       deltaLp, &                                                    ! direction of next guess
+                                      Fi_new, &                                                     ! gradient of intermediate deformation stages
+                                      invFi_new, &
+                                      invFi_current, &                                              ! inverse of Fi_current
                                       Liguess, &                                                    ! current guess for intermediate velocity gradient
                                       Liguess_old, &                                                ! known last good guess for intermediate velocity gradient
                                       Li_constitutive, &                                            ! intermediate velocity gradient resulting from constitutive law
                                       residuumLi, &                                                 ! current residuum of intermediate velocity gradient
                                       residuumLi_old, &                                             ! last residuum of intermediate velocity gradient
                                       deltaLi, &                                                    ! direction of next guess
+                                      Fe, &                                                         ! elastic deformation gradient
+                                      Fe_new, &
                                       S, &                                                          ! 2nd Piola-Kirchhoff Stress in plastic (lattice) configuration
                                       A, &
                                       B, &
-                                      Fe, &                                                         ! elastic deformation gradient
                                       temp_33
   real(pReal), dimension(9) ::        temp_9                                                        ! needed for matrix inversion by LAPACK
   integer,     dimension(9) ::        devNull_9                                                     ! needed for matrix inversion by LAPACK
@@ -993,16 +988,13 @@ logical function integrateStress(ipc,ip,el,timeFraction)
   Fe_new = matmul(matmul(F,invFp_new),invFi_new)
 
   integrateStress = .true.
-  crystallite_P    (1:3,1:3,ipc,ip,el) = matmul(matmul(F,invFp_new),matmul(S,transpose(invFp_new))) ! ToDo: We propably do not need to store P!
+  crystallite_P    (1:3,1:3,ipc,ip,el) = matmul(matmul(F,invFp_new),matmul(S,transpose(invFp_new)))
   crystallite_S    (1:3,1:3,ipc,ip,el) = S
   crystallite_Lp   (1:3,1:3,ipc,ip,el) = Lpguess
   crystallite_Li   (1:3,1:3,ipc,ip,el) = Liguess
   crystallite_Fp   (1:3,1:3,ipc,ip,el) = Fp_new
   crystallite_Fi   (1:3,1:3,ipc,ip,el) = Fi_new
   crystallite_Fe   (1:3,1:3,ipc,ip,el) = Fe_new
-  crystallite_invFp(1:3,1:3,ipc,ip,el) = invFp_new
-  crystallite_invFi(1:3,1:3,ipc,ip,el) = invFi_new
-
 
 end function integrateStress
 

src/grid/grid_mech_FEM.f90

@@ -21,10 +21,10 @@ module grid_mech_FEM
   use discretization
   use mesh_grid
   use debug
- 
+
   implicit none
   private
-   
+
 !--------------------------------------------------------------------------------------------------
 ! derived types
   type(tSolutionParams), private :: params
@@ -52,20 +52,20 @@ module grid_mech_FEM
     F_aim_lastIter = math_I3, &
     F_aim_lastInc  = math_I3, &                                                                     !< previous average deformation gradient
     P_av = 0.0_pReal                                                                                !< average 1st Piola--Kirchhoff stress
- 
+
   character(len=pStringLen), private :: incInfo                                                     !< time and increment information
- 
+
   real(pReal), private, dimension(3,3,3,3) :: &
-    C_volAvg = 0.0_pReal, &                                                                         !< current volume average stiffness 
+    C_volAvg = 0.0_pReal, &                                                                         !< current volume average stiffness
     C_volAvgLastInc = 0.0_pReal, &                                                                  !< previous volume average stiffness
     S = 0.0_pReal                                                                                   !< current compliance (filled up with zeros)
- 
+
   real(pReal), private :: &
     err_BC                                                                                          !< deviation from stress BC
- 
+
   integer, private :: &
     totalIter = 0                                                                                   !< total iteration in current increment
- 
+
   public :: &
     grid_mech_FEM_init, &
     grid_mech_FEM_solution, &
@@ -79,7 +79,7 @@ contains
 !> @brief allocates all necessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
 subroutine grid_mech_FEM_init
-    
+
   real(pReal) :: HGCoeff = 0.0e-2_pReal
   PetscInt, dimension(0:worldsize-1) :: localK
   real(pReal), dimension(3,3) :: &
@@ -99,9 +99,9 @@ subroutine grid_mech_FEM_init
   real(pReal), dimension(3,3,3,3) :: devNull
   PetscScalar, pointer, dimension(:,:,:,:) :: &
   u_current,u_lastInc
- 
+
   write(6,'(/,a)') ' <<<+-  grid_mech_FEM init  -+>>>'; flush(6)
-  
+
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
   call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type newtonls -mech_ksp_type fgmres &
@@ -115,11 +115,11 @@ subroutine grid_mech_FEM_init
   allocate(F (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
   allocate(P_current (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
   allocate(F_lastInc (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
-    
+
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
   call SNESCreate(PETSC_COMM_WORLD,mech_snes,ierr); CHKERRQ(ierr)
-  call SNESSetOptionsPrefix(mech_snes,'mech_',ierr);CHKERRQ(ierr) 
+  call SNESSetOptionsPrefix(mech_snes,'mech_',ierr);CHKERRQ(ierr)
   localK            = 0
   localK(worldrank) = grid3
   call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
@@ -141,12 +141,12 @@ subroutine grid_mech_FEM_init
   call DMCreateGlobalVector(mech_grid,solution_lastInc,ierr); CHKERRQ(ierr)
   call DMCreateGlobalVector(mech_grid,solution_rate   ,ierr); CHKERRQ(ierr)
   call DMSNESSetFunctionLocal(mech_grid,formResidual,PETSC_NULL_SNES,ierr)
-  CHKERRQ(ierr) 
+  CHKERRQ(ierr)
   call DMSNESSetJacobianLocal(mech_grid,formJacobian,PETSC_NULL_SNES,ierr)
   CHKERRQ(ierr)
   call SNESSetConvergenceTest(mech_snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)         ! specify custom convergence check function "_converged"
   CHKERRQ(ierr)
-  call SNESSetMaxLinearSolveFailures(mech_snes, huge(1), ierr); CHKERRQ(ierr)                       ! ignore linear solve failures 
+  call SNESSetMaxLinearSolveFailures(mech_snes, huge(1), ierr); CHKERRQ(ierr)                       ! ignore linear solve failures
   call SNESSetFromOptions(mech_snes,ierr); CHKERRQ(ierr)                                            ! pull it all together with additional cli arguments
 
 !--------------------------------------------------------------------------------------------------
@@ -156,15 +156,15 @@ subroutine grid_mech_FEM_init
   call VecSet(solution_rate   ,0.0_pReal,ierr);CHKERRQ(ierr)
   call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
   call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
- 
+
   call DMDAGetCorners(mech_grid,xstart,ystart,zstart,xend,yend,zend,ierr)                           ! local grid extent
-  CHKERRQ(ierr) 
+  CHKERRQ(ierr)
   xend = xstart+xend-1
   yend = ystart+yend-1
   zend = zstart+zend-1
   delta = geomSize/real(grid,pReal)                                                                 ! grid spacing
   detJ = product(delta)                                                                             ! cell volume
- 
+
   BMat = reshape(real([-1.0_pReal/delta(1),-1.0_pReal/delta(2),-1.0_pReal/delta(3), &
                         1.0_pReal/delta(1),-1.0_pReal/delta(2),-1.0_pReal/delta(3), &
                        -1.0_pReal/delta(1), 1.0_pReal/delta(2),-1.0_pReal/delta(3), &
@@ -173,7 +173,7 @@ subroutine grid_mech_FEM_init
                         1.0_pReal/delta(1),-1.0_pReal/delta(2), 1.0_pReal/delta(3), &
                        -1.0_pReal/delta(1), 1.0_pReal/delta(2), 1.0_pReal/delta(3), &
                         1.0_pReal/delta(1), 1.0_pReal/delta(2), 1.0_pReal/delta(3)],pReal), [3,8])/4.0_pReal ! shape function derivative matrix
- 
+
   HGMat = matmul(transpose(HGcomp),HGcomp) &
         * HGCoeff*(delta(1)*delta(2) + delta(2)*delta(3) + delta(3)*delta(1))/16.0_pReal            ! hourglass stabilization matrix
 
@@ -181,11 +181,11 @@ subroutine grid_mech_FEM_init
 ! init fields
   restartRead: if (interface_restartInc > 0) then
     write(6,'(/,a,i0,a)') ' reading restart data of increment ', interface_restartInc, ' from file'
- 
+
     write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
     fileHandle  = HDF5_openFile(fileName)
     groupHandle = HDF5_openGroup(fileHandle,'solver')
-    
+
     call HDF5_read(groupHandle,F_aim,        'F_aim')
     call HDF5_read(groupHandle,F_aim_lastInc,'F_aim_lastInc')
     call HDF5_read(groupHandle,F_aimDot,     'F_aimDot')
@@ -193,7 +193,7 @@ subroutine grid_mech_FEM_init
     call HDF5_read(groupHandle,F_lastInc,    'F_lastInc')
     call HDF5_read(groupHandle,u_current,    'u')
     call HDF5_read(groupHandle,u_lastInc,    'u_lastInc')
-    
+
   elseif (interface_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3)                         ! initialize to identity
     F         = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3)
@@ -207,12 +207,12 @@ subroutine grid_mech_FEM_init
   CHKERRQ(ierr)
   call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr)
   CHKERRQ(ierr)
- 
+
   restartRead2: if (interface_restartInc > 0) then
     write(6,'(/,a,i0,a)') ' reading more restart data of increment ', interface_restartInc, ' from file'
     call HDF5_read(groupHandle,C_volAvg,       'C_volAvg')
     call HDF5_read(groupHandle,C_volAvgLastInc,'C_volAvgLastInc')
-    
+
     call HDF5_closeGroup(groupHandle)
     call HDF5_closeFile(fileHandle)
 
@@ -243,14 +243,14 @@ function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation
 ! PETSc Data
   PetscErrorCode :: ierr
   SNESConvergedReason :: reason
- 
+
   incInfo = incInfoIn
 
 !--------------------------------------------------------------------------------------------------
 ! update stiffness (and gamma operator)
   S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
 !--------------------------------------------------------------------------------------------------
-! set module wide available data 
+! set module wide available data
   params%stress_mask = stress_BC%maskFloat
   params%stress_BC   = stress_BC%values
   params%rotation_BC = rotation_BC
@@ -258,13 +258,13 @@ function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation
   params%timeincOld  = timeinc_old
 
 !--------------------------------------------------------------------------------------------------
-! solve BVP 
+! solve BVP
   call SNESsolve(mech_snes,PETSC_NULL_VEC,solution_current,ierr);CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
   call SNESGetConvergedReason(mech_snes,reason,ierr);CHKERRQ(ierr)
-  
+
   solution%converged = reason > 0
   solution%iterationsNeeded = totalIter
   solution%termIll = terminallyIll
@@ -296,15 +296,15 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
   PetscErrorCode :: ierr
   PetscScalar, pointer, dimension(:,:,:,:) :: &
     u_current,u_lastInc
-  
+
   call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
   call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
- 
+
   if (cutBack) then
     C_volAvg = C_volAvgLastInc
   else
     C_volAvgLastInc    = C_volAvg
- 
+
     F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
     F_aim_lastInc = F_aim
 
@@ -329,10 +329,10 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
       call VecSet(solution_rate,0.0_pReal,ierr); CHKERRQ(ierr)
     endif
     call VecCopy(solution_current,solution_lastInc,ierr); CHKERRQ(ierr)
-    
+
     F_lastInc = F
-    
+
-    materialpoint_F0 = reshape(F, [3,3,1,product(grid(1:2))*grid3])   
+    materialpoint_F0 = reshape(F, [3,3,1,product(grid(1:2))*grid3])
   endif
 
 !--------------------------------------------------------------------------------------------------
@@ -365,12 +365,12 @@ subroutine grid_mech_FEM_restartWrite
   integer(HID_T) :: fileHandle, groupHandle
   PetscScalar, dimension(:,:,:,:), pointer :: u_current,u_lastInc
   character(len=pStringLen) :: fileName
-  
+
   call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
   call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
 
   write(6,'(a)') ' writing solver data required for restart to file'; flush(6)
-  
+
   write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
   fileHandle  = HDF5_openFile(fileName,'w')
   groupHandle = HDF5_addGroup(fileHandle,'solver')
@@ -388,7 +388,7 @@ subroutine grid_mech_FEM_restartWrite
 
   call HDF5_closeGroup(groupHandle)
   call HDF5_closeFile(fileHandle)
- 
+
   call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr);CHKERRQ(ierr)
   call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr);CHKERRQ(ierr)
 
@@ -405,7 +405,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
    PetscReal, intent(in) :: &
      devNull1, &
      devNull2, &
-     fnorm 
+     fnorm
   SNESConvergedReason :: reason
   PetscObject :: dummy
   PetscErrorCode :: ierr
@@ -421,7 +421,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
   if ((totalIter >= itmin .and. &
                             all([ err_div/divTol, &
                                   err_BC /BCTol       ] < 1.0_pReal)) &
-              .or.    terminallyIll) then  
+              .or.    terminallyIll) then
     reason = 1
   elseif (totalIter >= itmax) then
     reason = -1
@@ -435,10 +435,10 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,fnorm,reason,dummy,i
   write(6,'(1/,a,f12.2,a,es8.2,a,es9.2,a)') ' error divergence = ', &
           err_div/divTol,  ' (',err_div,' / m, tol = ',divTol,')'
   write(6,'(a,f12.2,a,es8.2,a,es9.2,a)')    ' error stress BC  = ', &
-          err_BC/BCTol,    ' (',err_BC, ' Pa,  tol = ',BCTol,')' 
+          err_BC/BCTol,    ' (',err_BC, ' Pa,  tol = ',BCTol,')'
   write(6,'(/,a)') ' ==========================================================================='
   flush(6)
- 
+
 end subroutine converged
 
 
@@ -475,7 +475,7 @@ subroutine formResidual(da_local,x_local, &
     write(6,'(1x,a,3(a,i0))') trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter+1, '≤', itmax
     if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
       write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
-              ' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
+              ' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
     write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
               ' deformation gradient aim       =', transpose(F_aim)
     flush(6)
@@ -491,7 +491,7 @@ subroutine formResidual(da_local,x_local, &
       x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
     enddo; enddo; enddo
     ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
-    F(1:3,1:3,ii,jj,kk) = params%rotation_BC%rotTensor2(F_aim,active=.true.) + transpose(matmul(BMat,x_elem)) 
+    F(1:3,1:3,ii,jj,kk) = params%rotation_BC%rotate(F_aim,active=.true.) + transpose(matmul(BMat,x_elem))
   enddo; enddo; enddo
   call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
 
@@ -501,7 +501,7 @@ subroutine formResidual(da_local,x_local, &
                                       P_av,C_volAvg,devNull, &
                                       F,params%timeinc,params%rotation_BC)
   call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
-  
+
 !--------------------------------------------------------------------------------------------------
 ! stress BC handling
   F_aim_lastIter = F_aim
@@ -535,24 +535,24 @@ subroutine formResidual(da_local,x_local, &
   enddo; enddo; enddo
   call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
   call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
- 
+
 !--------------------------------------------------------------------------------------------------
 ! applying boundary conditions
   call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
   if (zstart == 0) then
-    f_scal(0:2,xstart,ystart,zstart) = 0.0 
+    f_scal(0:2,xstart,ystart,zstart) = 0.0
-    f_scal(0:2,xend+1,ystart,zstart) = 0.0 
+    f_scal(0:2,xend+1,ystart,zstart) = 0.0
-    f_scal(0:2,xstart,yend+1,zstart) = 0.0 
+    f_scal(0:2,xstart,yend+1,zstart) = 0.0
-    f_scal(0:2,xend+1,yend+1,zstart) = 0.0 
+    f_scal(0:2,xend+1,yend+1,zstart) = 0.0
   endif
   if (zend + 1 == grid(3)) then
-    f_scal(0:2,xstart,ystart,zend+1) = 0.0 
+    f_scal(0:2,xstart,ystart,zend+1) = 0.0
-    f_scal(0:2,xend+1,ystart,zend+1) = 0.0 
+    f_scal(0:2,xend+1,ystart,zend+1) = 0.0
-    f_scal(0:2,xstart,yend+1,zend+1) = 0.0 
+    f_scal(0:2,xstart,yend+1,zend+1) = 0.0
-    f_scal(0:2,xend+1,yend+1,zend+1) = 0.0 
+    f_scal(0:2,xend+1,yend+1,zend+1) = 0.0
   endif
-  call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr) 
+  call DMDAVecRestoreArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
- 
+
 end subroutine formResidual
 
 
@@ -574,7 +574,7 @@ subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
   PetscObject                          :: dummy
   MatNullSpace                         :: matnull
   PetscErrorCode                       :: ierr
-  
+
   BMatFull = 0.0
   BMatFull(1:3,1 :8 ) = BMat
   BMatFull(4:6,9 :16) = BMat
@@ -623,7 +623,7 @@ subroutine formJacobian(da_local,x_local,Jac_pre,Jac,dummy,ierr)
   call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
   call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
   call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr)
- 
+
 !--------------------------------------------------------------------------------------------------
 ! applying boundary conditions
   diag = (C_volAvg(1,1,1,1)/delta(1)**2.0_pReal + &

src/grid/grid_mech_spectral_basic.f90

@@ -28,11 +28,11 @@ module grid_mech_spectral_basic
 !--------------------------------------------------------------------------------------------------
 ! derived types
   type(tSolutionParams), private :: params
-  
+
   type, private :: tNumerics
     logical :: update_gamma                                                                         !< update gamma operator with current stiffness
   end type tNumerics
-  
+
   type(tNumerics) :: num                                                                            ! numerics parameters. Better name?
 
 !--------------------------------------------------------------------------------------------------
@@ -55,21 +55,21 @@ module grid_mech_spectral_basic
     F_aim_lastInc = math_I3, &                                                                      !< previous average deformation gradient
     P_av = 0.0_pReal                                                                                !< average 1st Piola--Kirchhoff stress
 
-  character(len=pStringLen), private :: incInfo                                                     !< time and increment information 
+  character(len=pStringLen), private :: incInfo                                                     !< time and increment information
   real(pReal), private, dimension(3,3,3,3) :: &
-    C_volAvg = 0.0_pReal, &                                                                         !< current volume average stiffness 
+    C_volAvg = 0.0_pReal, &                                                                         !< current volume average stiffness
     C_volAvgLastInc = 0.0_pReal, &                                                                  !< previous volume average stiffness
     C_minMaxAvg = 0.0_pReal, &                                                                      !< current (min+max)/2 stiffness
     C_minMaxAvgLastInc = 0.0_pReal, &                                                               !< previous (min+max)/2 stiffness
     S = 0.0_pReal                                                                                   !< current compliance (filled up with zeros)
- 
+
   real(pReal), private :: &
     err_BC, &                                                                                       !< deviation from stress BC
     err_div                                                                                         !< RMS of div of P
- 
+
   integer, private :: &
     totalIter = 0                                                                                   !< total iteration in current increment
- 
+
   public :: &
     grid_mech_spectral_basic_init, &
     grid_mech_spectral_basic_solution, &
@@ -83,27 +83,27 @@ contains
 !> @brief allocates all necessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
 subroutine grid_mech_spectral_basic_init
-    
+
   real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
   real(pReal), dimension(3,3) :: &
     temp33_Real = 0.0_pReal
- 
+
   PetscErrorCode :: ierr
   PetscScalar, pointer, dimension(:,:,:,:) :: &
     F                                                                                               ! pointer to solution data
-  PetscInt, dimension(worldsize) :: localK  
+  PetscInt, dimension(worldsize) :: localK
   integer(HID_T) :: fileHandle, groupHandle
   integer        :: fileUnit
   character(len=pStringLen) :: fileName
- 
+
   write(6,'(/,a)') ' <<<+-  grid_mech_spectral_basic init  -+>>>'; flush(6)
- 
+
   write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
   write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2012.09.012'
- 
+
   write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'
-  
+
   num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
 
 !--------------------------------------------------------------------------------------------------
@@ -117,11 +117,11 @@ subroutine grid_mech_spectral_basic_init
 ! allocate global fields
   allocate (F_lastInc(3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
   allocate (Fdot     (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
-    
+
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
   call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
-  call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr) 
+  call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
   localK              = 0
   localK(worldrank+1) = grid3
   call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
@@ -139,45 +139,45 @@ subroutine grid_mech_spectral_basic_init
   call DMsetUp(da,ierr); CHKERRQ(ierr)
   call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)                                    ! global solution vector (grid x 9, i.e. every def grad tensor)
   call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr)                 ! residual vector of same shape as solution vector
-  CHKERRQ(ierr) 
+  CHKERRQ(ierr)
   call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)              ! specify custom convergence check function "converged"
   CHKERRQ(ierr)
   call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr)                                                 ! pull it all together with additional CLI arguments
 
 !--------------------------------------------------------------------------------------------------
-! init fields    
+! init fields
   call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)                                   ! places pointer on PETSc data
- 
+
   restartRead: if (interface_restartInc > 0) then
     write(6,'(/,a,i0,a)') ' reading restart data of increment ', interface_restartInc, ' from file'
 
     write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
     fileHandle  = HDF5_openFile(fileName)
     groupHandle = HDF5_openGroup(fileHandle,'solver')
- 
+
     call HDF5_read(groupHandle,F_aim,        'F_aim')
     call HDF5_read(groupHandle,F_aim_lastInc,'F_aim_lastInc')
     call HDF5_read(groupHandle,F_aimDot,     'F_aimDot')
     call HDF5_read(groupHandle,F,            'F')
     call HDF5_read(groupHandle,F_lastInc,    'F_lastInc')
- 
+
   elseif (interface_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3)                         ! initialize to identity
     F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
   endif restartRead
- 
+
   materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3])                           ! set starting condition for materialpoint_stressAndItsTangent
   call Utilities_updateCoords(reshape(F,shape(F_lastInc)))
   call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, &                         ! stress field, stress avg, global average of stiffness and (min+max)/2
                                       reshape(F,shape(F_lastInc)), &                                ! target F
                                       0.0_pReal)                                                    ! time increment
   call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)                                ! deassociate pointer
- 
+
   restartRead2: if (interface_restartInc > 0) then
     write(6,'(/,a,i0,a)') ' reading more restart data of increment ', interface_restartInc, ' from file'
     call HDF5_read(groupHandle,C_volAvg,       'C_volAvg')
     call HDF5_read(groupHandle,C_volAvgLastInc,'C_volAvgLastInc')
-    
+
     call HDF5_closeGroup(groupHandle)
     call HDF5_closeFile(fileHandle)
 
@@ -197,7 +197,7 @@ end subroutine grid_mech_spectral_basic_init
 !> @brief solution for the basic scheme with internal iterations
 !--------------------------------------------------------------------------------------------------
 function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
- 
+
 !--------------------------------------------------------------------------------------------------
 ! input data for solution
   character(len=*),            intent(in) :: &
@@ -215,7 +215,7 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
 ! PETSc Data
   PetscErrorCode :: ierr
   SNESConvergedReason :: reason
- 
+
   incInfo = incInfoIn
 
 !--------------------------------------------------------------------------------------------------
@@ -224,7 +224,7 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
   if(num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
 
 !--------------------------------------------------------------------------------------------------
-! set module wide available data 
+! set module wide available data
   params%stress_mask = stress_BC%maskFloat
   params%stress_BC   = stress_BC%values
   params%rotation_BC = rotation_BC
@@ -232,13 +232,13 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
   params%timeincOld  = timeinc_old
 
 !--------------------------------------------------------------------------------------------------
-! solve BVP 
+! solve BVP
   call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
   call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
-  
+
   solution%converged = reason > 0
   solution%iterationsNeeded = totalIter
   solution%termIll = terminallyIll
@@ -271,14 +271,14 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
   PetscScalar, dimension(:,:,:,:), pointer :: F
 
   call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
-  
+
   if (cutBack) then
     C_volAvg    = C_volAvgLastInc
     C_minMaxAvg = C_minMaxAvgLastInc
   else
     C_volAvgLastInc    = C_volAvg
     C_minMaxAvgLastInc = C_minMaxAvg
- 
+
     F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
     F_aim_lastInc = F_aim
 
@@ -297,9 +297,9 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
 
     Fdot = utilities_calculateRate(guess, &
                                    F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
-                                   rotation_BC%rotTensor2(F_aimDot,active=.true.))
+                                   rotation_BC%rotate(F_aimDot,active=.true.))
     F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid3])
-    
+
     materialpoint_F0 = reshape(F, [3,3,1,product(grid(1:2))*grid3])
   endif
 
@@ -307,9 +307,9 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
 ! update average and local deformation gradients
   F_aim = F_aim_lastInc + F_aimDot * timeinc
   F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, &                                       ! estimate of F at end of time+timeinc that matches rotated F_aim on average
-              rotation_BC%rotTensor2(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
+              rotation_BC%rotate(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
   call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
-  
+
 end subroutine grid_mech_spectral_basic_forward
 
 
@@ -341,11 +341,11 @@ subroutine grid_mech_spectral_basic_restartWrite
   call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
 
   write(6,'(a)') ' writing solver data required for restart to file'; flush(6)
-  
+
   write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
   fileHandle  = HDF5_openFile(fileName,'w')
   groupHandle = HDF5_addGroup(fileHandle,'solver')
-  
+
   call HDF5_write(groupHandle,F_aim,        'F_aim')
   call HDF5_write(groupHandle,F_aim_lastInc,'F_aim_lastInc')
   call HDF5_write(groupHandle,F_aimDot,     'F_aimDot')
@@ -358,7 +358,7 @@ subroutine grid_mech_spectral_basic_restartWrite
 
   call HDF5_closeGroup(groupHandle)
   call HDF5_closeFile(fileHandle)
-  
+
   if (num%update_gamma) call utilities_saveReferenceStiffness
 
   call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
@@ -376,7 +376,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
   PetscReal, intent(in) :: &
     devNull1, &
     devNull2, &
-    devNull3 
+    devNull3
   SNESConvergedReason :: reason
   PetscObject :: dummy
   PetscErrorCode :: ierr
@@ -390,7 +390,7 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
   if ((totalIter >= itmin .and. &
                             all([ err_div/divTol, &
                                   err_BC /BCTol       ] < 1.0_pReal)) &
-              .or.    terminallyIll) then  
+              .or.    terminallyIll) then
     reason = 1
   elseif (totalIter >= itmax) then
     reason = -1
@@ -404,10 +404,10 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
   write(6,'(1/,a,f12.2,a,es8.2,a,es9.2,a)') ' error divergence = ', &
           err_div/divTol,  ' (',err_div,' / m, tol = ',divTol,')'
   write(6,'(a,f12.2,a,es8.2,a,es9.2,a)')    ' error stress BC  = ', &
-          err_BC/BCTol,    ' (',err_BC, ' Pa,  tol = ',BCTol,')' 
+          err_BC/BCTol,    ' (',err_BC, ' Pa,  tol = ',BCTol,')'
   write(6,'(/,a)') ' ==========================================================================='
-  flush(6) 
+  flush(6)
- 
+
 end subroutine converged
 
 
@@ -441,7 +441,7 @@ subroutine formResidual(in, F, &
     write(6,'(1x,a,3(a,i0))') trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
     if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
       write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
-              ' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
+              ' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
     write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
               ' deformation gradient aim       =', transpose(F_aim)
     flush(6)
@@ -453,7 +453,7 @@ subroutine formResidual(in, F, &
                                       P_av,C_volAvg,C_minMaxAvg, &
                                       F,params%timeinc,params%rotation_BC)
   call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
-  
+
 !--------------------------------------------------------------------------------------------------
 ! stress BC handling
   deltaF_aim = math_mul3333xx33(S, P_av - params%stress_BC)
@@ -466,9 +466,9 @@ subroutine formResidual(in, F, &
   tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residuum                                  ! store fPK field for subsequent FFT forward transform
   call utilities_FFTtensorForward                                                                   ! FFT forward of global "tensorField_real"
   err_div = Utilities_divergenceRMS()                                                               ! divRMS of tensorField_fourier for later use
-  call utilities_fourierGammaConvolution(params%rotation_BC%rotTensor2(deltaF_aim,active=.true.))   ! convolution of Gamma and tensorField_fourier
+  call utilities_fourierGammaConvolution(params%rotation_BC%rotate(deltaF_aim,active=.true.))       ! convolution of Gamma and tensorField_fourier
   call utilities_FFTtensorBackward                                                                  ! FFT backward of global tensorField_fourier
- 
+
 !--------------------------------------------------------------------------------------------------
 ! constructing residual
   residuum = tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3)                                   ! Gamma*P gives correction towards div(P) = 0, so needs to be zero, too

src/grid/grid_mech_spectral_polarisation.f90

@@ -22,20 +22,20 @@ module grid_mech_spectral_polarisation
   use homogenization
   use mesh_grid
   use debug
- 
+
   implicit none
   private
- 
+
 !--------------------------------------------------------------------------------------------------
 ! derived types
   type(tSolutionParams), private :: params
-  
+
   type, private :: tNumerics
     logical :: update_gamma                                                                         !< update gamma operator with current stiffness
   end type tNumerics
-  
+
   type(tNumerics) :: num                                                                            ! numerics parameters. Better name?
-  
+
 !--------------------------------------------------------------------------------------------------
 ! PETSc data
   DM,   private :: da
@@ -46,7 +46,7 @@ module grid_mech_spectral_polarisation
 ! common pointwise data
   real(pReal), private, dimension(:,:,:,:,:), allocatable :: &
     F_lastInc, &                                                                                    !< field of previous compatible deformation gradients
-    F_tau_lastInc, &                                                                                !< field of previous incompatible deformation gradient 
+    F_tau_lastInc, &                                                                                !< field of previous incompatible deformation gradient
     Fdot, &                                                                                         !< field of assumed rate of compatible deformation gradient
     F_tauDot                                                                                        !< field of assumed rate of incopatible deformation gradient
 
@@ -58,25 +58,25 @@ module grid_mech_spectral_polarisation
     F_aim_lastInc = math_I3, &                                                                      !< previous average deformation gradient
     F_av = 0.0_pReal, &                                                                             !< average incompatible def grad field
     P_av = 0.0_pReal                                                                                !< average 1st Piola--Kirchhoff stress
-  
+
   character(len=pStringLen), private :: incInfo                                                     !< time and increment information
   real(pReal), private, dimension(3,3,3,3) :: &
-    C_volAvg = 0.0_pReal, &                                                                         !< current volume average stiffness 
+    C_volAvg = 0.0_pReal, &                                                                         !< current volume average stiffness
     C_volAvgLastInc = 0.0_pReal, &                                                                  !< previous volume average stiffness
     C_minMaxAvg = 0.0_pReal, &                                                                      !< current (min+max)/2 stiffness
     C_minMaxAvgLastInc = 0.0_pReal, &                                                               !< previous (min+max)/2 stiffness
     S = 0.0_pReal, &                                                                                !< current compliance (filled up with zeros)
     C_scale = 0.0_pReal, &
     S_scale = 0.0_pReal
- 
+
   real(pReal), private :: &
     err_BC, &                                                                                       !< deviation from stress BC
     err_curl, &                                                                                     !< RMS of curl of F
     err_div                                                                                         !< RMS of div of P
-   
+
   integer, private :: &
     totalIter = 0                                                                                   !< total iteration in current increment
-  
+
   public :: &
     grid_mech_spectral_polarisation_init, &
     grid_mech_spectral_polarisation_solution, &
@@ -90,26 +90,26 @@ contains
 !> @brief allocates all necessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
 subroutine grid_mech_spectral_polarisation_init
-   
+
   real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
   real(pReal), dimension(3,3) :: &
     temp33_Real = 0.0_pReal
- 
+
   PetscErrorCode :: ierr
   PetscScalar, pointer, dimension(:,:,:,:) :: &
     FandF_tau, &                                                                                    ! overall pointer to solution data
     F, &                                                                                            ! specific (sub)pointer
     F_tau                                                                                           ! specific (sub)pointer
-  PetscInt, dimension(0:worldsize-1) :: localK 
+  PetscInt, dimension(0:worldsize-1) :: localK
   integer(HID_T) :: fileHandle, groupHandle
   integer        :: fileUnit
   character(len=pStringLen) :: fileName
-  
+
   write(6,'(/,a)') ' <<<+-  grid_mech_spectral_polarisation init  -+>>>'; flush(6)
- 
+
   write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'
-  
+
   num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
 
 !--------------------------------------------------------------------------------------------------
@@ -125,11 +125,11 @@ subroutine grid_mech_spectral_polarisation_init
   allocate(Fdot         (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
   allocate(F_tau_lastInc(3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
   allocate(F_tauDot     (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
-    
+
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
   call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
-  call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr) 
+  call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
   localK            = 0
   localK(worldrank) = grid3
   call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
@@ -147,24 +147,24 @@ subroutine grid_mech_spectral_polarisation_init
   call DMsetUp(da,ierr); CHKERRQ(ierr)
   call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)                                    ! global solution vector (grid x 18, i.e. every def grad tensor)
   call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,ierr)                 ! residual vector of same shape as solution vector
-  CHKERRQ(ierr) 
+  CHKERRQ(ierr)
   call SNESsetConvergenceTest(snes,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)              ! specify custom convergence check function "converged"
   CHKERRQ(ierr)
   call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr)                                                 ! pull it all together with additional CLI arguments
 
 !--------------------------------------------------------------------------------------------------
-! init fields                 
+! init fields
   call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)                             ! places pointer on PETSc data
   F     => FandF_tau(0: 8,:,:,:)
   F_tau => FandF_tau(9:17,:,:,:)
- 
+
   restartRead: if (interface_restartInc > 0) then
     write(6,'(/,a,i0,a)') ' reading restart data of increment ', interface_restartInc, ' from file'
 
     write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
     fileHandle  = HDF5_openFile(fileName)
     groupHandle = HDF5_openGroup(fileHandle,'solver')
- 
+
     call HDF5_read(groupHandle,F_aim,        'F_aim')
     call HDF5_read(groupHandle,F_aim_lastInc,'F_aim_lastInc')
     call HDF5_read(groupHandle,F_aimDot,     'F_aimDot')
@@ -172,21 +172,21 @@ subroutine grid_mech_spectral_polarisation_init
     call HDF5_read(groupHandle,F_lastInc,    'F_lastInc')
     call HDF5_read(groupHandle,F_tau,        'F_tau')
     call HDF5_read(groupHandle,F_tau_lastInc,'F_tau_lastInc')
- 
+
   elseif (interface_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3)                         ! initialize to identity
     F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
     F_tau = 2.0_pReal*F
     F_tau_lastInc = 2.0_pReal*F_lastInc
   endif restartRead
- 
+
   materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3])                           ! set starting condition for materialpoint_stressAndItsTangent
   call Utilities_updateCoords(reshape(F,shape(F_lastInc)))
   call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, &                         ! stress field, stress avg, global average of stiffness and (min+max)/2
                                       reshape(F,shape(F_lastInc)), &                                ! target F
                                       0.0_pReal)                                                    ! time increment
   call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)                        ! deassociate pointer
- 
+
   restartRead2: if (interface_restartInc > 0) then
     write(6,'(/,a,i0,a)') ' reading more restart data of increment ', interface_restartInc, ' from file'
     call HDF5_read(groupHandle,C_volAvg,       'C_volAvg')
@@ -200,12 +200,12 @@ subroutine grid_mech_spectral_polarisation_init
     call MPI_File_read(fileUnit,C_minMaxAvg,81,MPI_DOUBLE,MPI_STATUS_IGNORE,ierr)
     call MPI_File_close(fileUnit,ierr)
   endif restartRead2
- 
+
   call utilities_updateGamma(C_minMaxAvg)
   call utilities_saveReferenceStiffness
   C_scale = C_minMaxAvg
   S_scale = math_invSym3333(C_minMaxAvg)
- 
+
 end subroutine grid_mech_spectral_polarisation_init
 
 
@@ -229,9 +229,9 @@ function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,
     solution
 !--------------------------------------------------------------------------------------------------
 ! PETSc Data
-  PetscErrorCode :: ierr   
+  PetscErrorCode :: ierr
   SNESConvergedReason :: reason
- 
+
   incInfo = incInfoIn
 
 !--------------------------------------------------------------------------------------------------
@@ -241,10 +241,10 @@ function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,
     call utilities_updateGamma(C_minMaxAvg)
     C_scale = C_minMaxAvg
     S_scale = math_invSym3333(C_minMaxAvg)
-  endif  
+  endif
 
 !--------------------------------------------------------------------------------------------------
-! set module wide available data 
+! set module wide available data
   params%stress_mask = stress_BC%maskFloat
   params%stress_BC   = stress_BC%values
   params%rotation_BC = rotation_BC
@@ -252,13 +252,13 @@ function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,
   params%timeincOld  = timeinc_old
 
 !--------------------------------------------------------------------------------------------------
-! solve BVP 
+! solve BVP
   call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
   call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
- 
+
   solution%converged = reason > 0
   solution%iterationsNeeded = totalIter
   solution%termIll = terminallyIll
@@ -299,7 +299,7 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
   if (cutBack) then
     C_volAvg    = C_volAvgLastInc
     C_minMaxAvg = C_minMaxAvgLastInc
-  else    
+  else
     C_volAvgLastInc    = C_volAvg
     C_minMaxAvgLastInc = C_minMaxAvg
 
@@ -321,13 +321,13 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
 
     Fdot     = utilities_calculateRate(guess, &
                                        F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
-                                       rotation_BC%rotTensor2(F_aimDot,active=.true.))
+                                       rotation_BC%rotate(F_aimDot,active=.true.))
     F_tauDot = utilities_calculateRate(guess, &
                                        F_tau_lastInc,reshape(F_tau,[3,3,grid(1),grid(2),grid3]), timeinc_old, &
-                                       rotation_BC%rotTensor2(F_aimDot,active=.true.))
+                                       rotation_BC%rotate(F_aimDot,active=.true.))
     F_lastInc     = reshape(F,    [3,3,grid(1),grid(2),grid3])
     F_tau_lastInc = reshape(F_tau,[3,3,grid(1),grid(2),grid3])
-    
+
     materialpoint_F0 = reshape(F,[3,3,1,product(grid(1:2))*grid3])
   endif
 
@@ -335,7 +335,7 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
 ! update average and local deformation gradients
   F_aim = F_aim_lastInc + F_aimDot * timeinc
   F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, &                                      ! estimate of F at end of time+timeinc that matches rotated F_aim on average
-                                     rotation_BC%rotTensor2(F_aim,active=.true.)),&
+                                     rotation_BC%rotate(F_aim,active=.true.)),&
               [9,grid(1),grid(2),grid3])
   if (guess) then
      F_tau = reshape(Utilities_forwardField(timeinc,F_tau_lastInc,F_taudot), &
@@ -351,7 +351,7 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
        F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k)
     enddo; enddo; enddo
   endif
- 
+
   call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
 
 end subroutine grid_mech_spectral_polarisation_forward
@@ -364,7 +364,7 @@ subroutine grid_mech_spectral_polarisation_updateCoords
 
   PetscErrorCode :: ierr
   PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau
-  
+
   call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
   call utilities_updateCoords(FandF_tau(0:8,:,:,:))
   call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
@@ -391,7 +391,7 @@ subroutine grid_mech_spectral_polarisation_restartWrite
   write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
   fileHandle  = HDF5_openFile(fileName,'w')
   groupHandle = HDF5_addGroup(fileHandle,'solver')
-  
+
   call HDF5_write(groupHandle,F_aim,        'F_aim')
   call HDF5_write(groupHandle,F_aim_lastInc,'F_aim_lastInc')
   call HDF5_write(groupHandle,F_aimDot,     'F_aimDot')
@@ -405,9 +405,9 @@ subroutine grid_mech_spectral_polarisation_restartWrite
 
   call HDF5_closeGroup(groupHandle)
   call HDF5_closeFile(fileHandle)
-  
+
   if(num%update_gamma) call utilities_saveReferenceStiffness
- 
+
   call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
 
 end subroutine grid_mech_spectral_polarisation_restartWrite
@@ -417,13 +417,13 @@ end subroutine grid_mech_spectral_polarisation_restartWrite
 !> @brief convergence check
 !--------------------------------------------------------------------------------------------------
 subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dummy,ierr)
- 
+
   SNES :: snes_local
   PetscInt,  intent(in) :: PETScIter
   PetscReal, intent(in) :: &
     devNull1, &
     devNull2, &
-    devNull3 
+    devNull3
   SNESConvergedReason :: reason
   PetscObject :: dummy
   PetscErrorCode :: ierr
@@ -431,11 +431,11 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
     curlTol, &
     divTol, &
     BCTol
- 
+
   curlTol    = max(maxval(abs(F_aim-math_I3))*err_curl_tolRel  ,err_curl_tolAbs)
   divTol     = max(maxval(abs(P_av))         *err_div_tolRel   ,err_div_tolAbs)
   BCTol      = max(maxval(abs(P_av))         *err_stress_tolRel,err_stress_tolAbs)
- 
+
   if ((totalIter >= itmin .and. &
                             all([ err_div /divTol, &
                                   err_curl/curlTol, &
@@ -456,9 +456,9 @@ subroutine converged(snes_local,PETScIter,devNull1,devNull2,devNull3,reason,dumm
   write(6,  '(a,f12.2,a,es8.2,a,es9.2,a)') ' error curl       = ', &
             err_curl/curlTol,' (',err_curl,' -,   tol = ',curlTol,')'
   write(6,  '(a,f12.2,a,es8.2,a,es9.2,a)') ' error BC         = ', &
-            err_BC/BCTol,    ' (',err_BC,  ' Pa,  tol = ',BCTol,')' 
+            err_BC/BCTol,    ' (',err_BC,  ' Pa,  tol = ',BCTol,')'
   write(6,'(/,a)') ' ==========================================================================='
-  flush(6) 
+  flush(6)
 
 end subroutine converged
 
@@ -498,7 +498,7 @@ subroutine formResidual(in, FandF_tau, &
 
   F_av = sum(sum(sum(F,dim=5),dim=4),dim=3) * wgt
   call MPI_Allreduce(MPI_IN_PLACE,F_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
-  
+
   call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
   call SNESGetIterationNumber(snes,PETScIter,ierr);  CHKERRQ(ierr)
 
@@ -510,14 +510,14 @@ subroutine formResidual(in, FandF_tau, &
     write(6,'(1x,a,3(a,i0))') trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
     if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
       write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
-              ' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
+              ' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotate(F_aim,active=.true.))
     write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
               ' deformation gradient aim       =', transpose(F_aim)
     flush(6)
   endif newIteration
 
 !--------------------------------------------------------------------------------------------------
-! 
+!
   tensorField_real = 0.0_pReal
   do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
     tensorField_real(1:3,1:3,i,j,k) = &
@@ -525,15 +525,15 @@ subroutine formResidual(in, FandF_tau, &
       polarAlpha*matmul(F(1:3,1:3,i,j,k), &
                          math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))
   enddo; enddo; enddo
- 
+
 !--------------------------------------------------------------------------------------------------
-! doing convolution in Fourier space 
+! doing convolution in Fourier space
   call utilities_FFTtensorForward
-  call utilities_fourierGammaConvolution(params%rotation_BC%rotTensor2(polarBeta*F_aim,active=.true.)) 
+  call utilities_fourierGammaConvolution(params%rotation_BC%rotate(polarBeta*F_aim,active=.true.))
   call utilities_FFTtensorBackward
 
 !--------------------------------------------------------------------------------------------------
-! constructing residual                         
+! constructing residual
   residual_F_tau = polarBeta*F - tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3)
 
 !--------------------------------------------------------------------------------------------------
@@ -541,13 +541,13 @@ subroutine formResidual(in, FandF_tau, &
   call utilities_constitutiveResponse(residual_F, &                                                 ! "residuum" gets field of first PK stress (to save memory)
                                       P_av,C_volAvg,C_minMaxAvg, &
                                       F - residual_F_tau/polarBeta,params%timeinc,params%rotation_BC)
-  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr) 
+  call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
- 
+
 !--------------------------------------------------------------------------------------------------
 ! stress BC handling
   F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%stress_BC)))                                  ! S = 0.0 for no bc
   err_BC = maxval(abs((1.0_pReal-params%stress_mask) * math_mul3333xx33(C_scale,F_aim &
-                                                 -params%rotation_BC%rotTensor2(F_av)) + &
+                                                 -params%rotation_BC%rotate(F_av)) + &
                                  params%stress_mask  * (P_av-params%stress_BC)))                    ! mask = 0.0 for no bc
 ! calculate divergence
   tensorField_real = 0.0_pReal
@@ -566,7 +566,7 @@ subroutine formResidual(in, FandF_tau, &
                        math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
                        + residual_F_tau(1:3,1:3,i,j,k)
   enddo; enddo; enddo
- 
+
 !--------------------------------------------------------------------------------------------------
 ! calculating curl
   tensorField_real = 0.0_pReal

src/grid/spectral_utilities.f90

@@ -18,12 +18,12 @@ module spectral_utilities
   use config
   use discretization
   use homogenization
-  
+
   implicit none
   private
-  
+
   include 'fftw3-mpi.f03'
-  
+
 !--------------------------------------------------------------------------------------------------
 ! field labels information
   enum, bind(c)
@@ -109,8 +109,8 @@ module spectral_utilities
     real(pReal) :: timeinc
     real(pReal) :: timeincOld
   end type tSolutionParams
-  
+
-  type, private :: tNumerics                                                                        
+  type, private :: tNumerics
     real(pReal) :: &
       FFTW_timelimit                                                                                !< timelimit for FFTW plan creation, see www.fftw.org
     integer :: &
@@ -122,7 +122,7 @@ module spectral_utilities
       FFTW_plan_mode, &                                                                             !< FFTW plan mode, see www.fftw.org
       PETSc_options
   end type tNumerics
-  
+
   type(tNumerics) :: num                                                                            ! numerics parameters. Better name?
 
   enum, bind(c)
@@ -189,18 +189,18 @@ subroutine utilities_init
     scalarSize = 1_C_INTPTR_T, &
     vecSize    = 3_C_INTPTR_T, &
     tensorSize = 9_C_INTPTR_T
- 
+
   write(6,'(/,a)') ' <<<+-  spectral_utilities init  -+>>>'
-  
+
   write(6,'(/,a)') ' Diehl, Diploma Thesis TU München, 2010'
   write(6,'(a)')   ' https://doi.org/10.13140/2.1.3234.3840'
- 
+
   write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
   write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2012.09.012'
- 
+
   write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'
- 
+
   write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, 2019'
   write(6,'(a)')   ' https://doi.org/10.1007/978-981-10-6855-3_80'
 
@@ -209,34 +209,34 @@ subroutine utilities_init
   debugGeneral    = iand(debug_level(debug_SPECTRAL),debug_LEVELBASIC)         /= 0
   debugRotation   = iand(debug_level(debug_SPECTRAL),debug_SPECTRALROTATION)   /= 0
   debugPETSc      = iand(debug_level(debug_SPECTRAL),debug_SPECTRALPETSC)      /= 0
- 
+
   if(debugPETSc) write(6,'(3(/,a),/)') &
                  ' Initializing PETSc with debug options: ', &
                  trim(PETScDebug), &
                  ' add more using the PETSc_Options keyword in numerics.config '; flush(6)
- 
+
   call PETScOptionsClear(PETSC_NULL_OPTIONS,ierr)
   CHKERRQ(ierr)
   if(debugPETSc) call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
   CHKERRQ(ierr)
   call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
   CHKERRQ(ierr)
- 
+
   grid1Red = grid(1)/2 + 1
   wgt = 1.0/real(product(grid),pReal)
- 
+
   write(6,'(/,a,3(i12  ))')  ' grid     a b c: ', grid
   write(6,'(a,3(es12.5))')   ' size     x y z: ', geomSize
-  
+
   num%memory_efficient      = config_numerics%getInt   ('memory_efficient',       defaultVal=1) > 0
   num%FFTW_timelimit        = config_numerics%getFloat ('fftw_timelimit',         defaultVal=-1.0_pReal)
   num%divergence_correction = config_numerics%getInt   ('divergence_correction',  defaultVal=2)
   num%spectral_derivative   = config_numerics%getString('spectral_derivative',    defaultVal='continuous')
   num%FFTW_plan_mode        = config_numerics%getString('fftw_plan_mode',         defaultVal='FFTW_MEASURE')
-  
+
   if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
     call IO_error(301,ext_msg='divergence_correction')
-                      
+
   select case (num%spectral_derivative)
     case ('continuous')
       spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
@@ -265,8 +265,8 @@ subroutine utilities_init
   else
     scaledGeomSize = geomSize
   endif
- 
+
- 
+
   select case(IO_lc(num%FFTW_plan_mode))                                                            ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f
     case('fftw_estimate')                                                                           ! ordered from slow execution (but fast plan creation) to fast execution
       FFTW_planner_flag = FFTW_ESTIMATE
@@ -285,7 +285,7 @@ subroutine utilities_init
 ! general initialization of FFTW (see manual on fftw.org for more details)
   if (pReal /= C_DOUBLE .or. kind(1) /= C_INT) call IO_error(0,ext_msg='Fortran to C')              ! check for correct precision in C
   call fftw_set_timelimit(num%FFTW_timelimit)                                                       ! set timelimit for plan creation
- 
+
   if (debugGeneral) write(6,'(/,a)') ' FFTW initialized'; flush(6)
 
 !--------------------------------------------------------------------------------------------------
@@ -295,19 +295,19 @@ subroutine utilities_init
                                        PETSC_COMM_WORLD, local_K, local_K_offset)
   allocate (xi1st (3,grid1Red,grid(2),grid3),source = cmplx(0.0_pReal,0.0_pReal,pReal))             ! frequencies for first derivatives, only half the size for first dimension
   allocate (xi2nd (3,grid1Red,grid(2),grid3),source = cmplx(0.0_pReal,0.0_pReal,pReal))             ! frequencies for second derivatives, only half the size for first dimension
-  
+
   tensorField = fftw_alloc_complex(tensorSize*alloc_local)
   call c_f_pointer(tensorField, tensorField_real,    [3_C_INTPTR_T,3_C_INTPTR_T, &
                    2_C_INTPTR_T*(gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T),gridFFTW(2),local_K])     ! place a pointer for a real tensor representation
   call c_f_pointer(tensorField, tensorField_fourier, [3_C_INTPTR_T,3_C_INTPTR_T, &
                    gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T ,              gridFFTW(2),local_K])     ! place a pointer for a fourier tensor representation
- 
+
   vectorField = fftw_alloc_complex(vecSize*alloc_local)
   call c_f_pointer(vectorField, vectorField_real,   [3_C_INTPTR_T,&
                    2_C_INTPTR_T*(gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T),gridFFTW(2),local_K])     ! place a pointer for a real vector representation
   call c_f_pointer(vectorField, vectorField_fourier,[3_C_INTPTR_T,&
                    gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T,               gridFFTW(2),local_K])     ! place a pointer for a fourier vector representation
- 
+
   scalarField = fftw_alloc_complex(scalarSize*alloc_local)                                          ! allocate data for real representation (no in place transform)
   call c_f_pointer(scalarField,    scalarField_real, &
                    [2_C_INTPTR_T*(gridFFTW(1)/2_C_INTPTR_T + 1),gridFFTW(2),local_K])               ! place a pointer for a real scalar representation
@@ -371,7 +371,7 @@ subroutine utilities_init
               xi1st(1:3,i,j,k-grid3Offset) = xi2nd(1:3,i,j,k-grid3Offset)
             endwhere
   enddo; enddo; enddo
- 
+
   if(num%memory_efficient) then                                                                     ! allocate just single fourth order tensor
     allocate (gamma_hat(3,3,3,3,1,1,1), source = cmplx(0.0_pReal,0.0_pReal,pReal))
   else                                                                                              ! precalculation of gamma_hat field
@@ -388,7 +388,7 @@ end subroutine utilities_init
 !> In case of an on-the-fly calculation, only the reference stiffness is updated.
 !---------------------------------------------------------------------------------------------------
 subroutine utilities_updateGamma(C)
- 
+
   real(pReal), intent(in), dimension(3,3,3,3) :: C                                                  !< input stiffness to store as reference stiffness
   complex(pReal),              dimension(3,3) :: temp33_complex, xiDyad_cmplx
   real(pReal),                 dimension(6,6) :: A, A_inv
@@ -396,9 +396,9 @@ subroutine utilities_updateGamma(C)
     i, j, k, &
     l, m, n, o
   logical :: err
- 
+
   C_ref = C
- 
+
   if(.not. num%memory_efficient) then
     gamma_hat =  cmplx(0.0_pReal,0.0_pReal,pReal)                                                   ! for the singular point and any non invertible A
     do k = grid3Offset+1, grid3Offset+grid3; do j = 1, grid(2); do i = 1, grid1Red
@@ -419,7 +419,7 @@ subroutine utilities_updateGamma(C)
       endif
     enddo; enddo; enddo
   endif
- 
+
 end subroutine utilities_updateGamma
 
 
@@ -501,17 +501,17 @@ end subroutine utilities_FFTvectorBackward
 !> @brief doing convolution gamma_hat * field_real, ensuring that average value = fieldAim
 !--------------------------------------------------------------------------------------------------
 subroutine utilities_fourierGammaConvolution(fieldAim)
- 
+
   real(pReal), intent(in), dimension(3,3) :: fieldAim                                               !< desired average value of the field after convolution
   complex(pReal),          dimension(3,3) :: temp33_complex, xiDyad_cmplx
   real(pReal),             dimension(6,6) :: A, A_inv
- 
+
   integer :: &
     i, j, k, &
     l, m, n, o
   logical :: err
- 
+
- 
+
   write(6,'(/,a)') ' ... doing gamma convolution ...............................................'
   flush(6)
 
@@ -531,7 +531,7 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
           temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
           forall(l=1:3, m=1:3, n=1:3, o=1:3) &
             gamma_hat(l,m,n,o,1,1,1) =  temp33_complex(l,n)*conjg(-xi1st(o,i,j,k))*xi1st(m,i,j,k)
-        else  
+        else
           gamma_hat(1:3,1:3,1:3,1:3,1,1,1) = cmplx(0.0_pReal,0.0_pReal,pReal)
         endif
         forall(l = 1:3, m = 1:3) &
@@ -546,7 +546,7 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
       tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex
     enddo; enddo; enddo
   endif memoryEfficient
- 
+
   if (grid3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal)
 
 end subroutine utilities_fourierGammaConvolution
@@ -561,7 +561,7 @@ subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT)
   real(pReal),                 intent(in) :: mobility_ref, deltaT
   complex(pReal)                          :: GreenOp_hat
   integer                                 :: i, j, k
- 
+
 !--------------------------------------------------------------------------------------------------
 ! do the actual spectral method calculation
   do k = 1, grid3; do j = 1, grid(2) ;do i = 1, grid1Red
@@ -625,16 +625,16 @@ real(pReal) function utilities_curlRMS()
   integer  ::  i, j, k, l, ierr
   complex(pReal), dimension(3,3) :: curl_fourier
   complex(pReal), dimension(3)   :: rescaledGeom
- 
+
   write(6,'(/,a)') ' ... calculating curl ......................................................'
   flush(6)
- 
+
   rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal)
- 
+
 !--------------------------------------------------------------------------------------------------
 ! calculating max curl criterion in Fourier space
   utilities_curlRMS = 0.0_pReal
- 
+
   do k = 1, grid3; do j = 1, grid(2);
     do i = 2, grid1Red - 1
       do l = 1, 3
@@ -669,7 +669,7 @@ real(pReal) function utilities_curlRMS()
     utilities_curlRMS = utilities_curlRMS &
                       + sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal)         ! this layer (Nyquist) does not have a conjugate complex counterpart (if grid(1) /= 1)
   enddo; enddo
- 
+
   call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
   if(ierr /=0) call IO_error(894, ext_msg='utilities_curlRMS')
   utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
@@ -688,9 +688,10 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
   type(rotation), intent(in)                     :: rot_BC                                          !< rotation of load frame
   logical,        intent(in), dimension(3,3)     :: mask_stress                                     !< mask of stress BC
 
-  integer :: j, k, m, n
+  integer :: i, j
-  logical, dimension(9) :: mask_stressVector
+  logical, dimension(9)   :: mask_stressVector
-  real(pReal), dimension(9,9) :: temp99_Real
+  logical, dimension(9,9) :: mask
+  real(pReal), dimension(9,9) :: temp99_real
   integer :: size_reduced = 0
   real(pReal),              dimension(:,:), allocatable ::  &
     s_reduced, &                                                                                    !< reduced compliance matrix (depending on number of stress BC)
@@ -698,57 +699,33 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
     sTimesC                                                                                         !< temp variable to check inversion
   logical :: errmatinv
   character(len=pStringLen):: formatString
- 
+
   mask_stressVector = reshape(transpose(mask_stress), [9])
   size_reduced = count(mask_stressVector)
-  if(size_reduced > 0 )then
+  if(size_reduced > 0) then
-    allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal)
+    temp99_real = math_3333to99(rot_BC%rotate(C))
-    allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal)
+
-    allocate (sTimesC(size_reduced,size_reduced),   source =0.0_pReal)
-    temp99_Real = math_3333to99(rot_BC%rotTensor4(C))
- 
     if(debugGeneral) then
       write(6,'(/,a)') ' ... updating masked compliance ............................................'
       write(6,'(/,a,/,9(9(2x,f12.7,1x)/))',advance='no') ' Stiffness C (load) / GPa =',&
                                                    transpose(temp99_Real)*1.0e-9_pReal
       flush(6)
     endif
-    k = 0                                                                                           ! calculate reduced stiffness
+
-    do n = 1,9
+    do i = 1,9; do j = 1,9
-      if(mask_stressVector(n)) then
+      mask(i,j) = mask_stressVector(i) .and. mask_stressVector(j)
-        k = k + 1
+    enddo; enddo
-        j = 0
+    c_reduced = reshape(pack(temp99_Real,mask),[size_reduced,size_reduced])
-        do m = 1,9
+
-          if(mask_stressVector(m)) then
+    allocate(s_reduced,mold = c_reduced)
-            j = j + 1
-            c_reduced(k,j) = temp99_Real(n,m)
-    endif; enddo; endif; enddo
- 
     call math_invert(s_reduced, errmatinv, c_reduced)                                               ! invert reduced stiffness
     if (any(IEEE_is_NaN(s_reduced))) errmatinv = .true.
     if (errmatinv) call IO_error(error_ID=400,ext_msg='utilities_maskedCompliance')
-    temp99_Real = 0.0_pReal                                                                         ! fill up compliance with zeros
-     k = 0
-     do n = 1,9
-       if(mask_stressVector(n)) then
-         k = k + 1
-         j = 0
-         do m = 1,9
-           if(mask_stressVector(m)) then
-             j = j + 1
-             temp99_Real(n,m) = s_reduced(k,j)
-    endif; enddo; endif; enddo
 
 !--------------------------------------------------------------------------------------------------
 ! check if inversion was successful
     sTimesC = matmul(c_reduced,s_reduced)
-    do m=1, size_reduced
+    errmatinv = errmatinv .or. any(dNeq(sTimesC,math_identity2nd(size_reduced),1.0e-12_pReal))
-      do n=1, size_reduced
-        errmatinv = errmatinv &
-               .or. (m==n .and. abs(sTimesC(m,n)-1.0_pReal) > 1.0e-12_pReal) &                      ! diagonal elements of S*C should be 1
-               .or. (m/=n .and. abs(sTimesC(m,n))           > 1.0e-12_pReal)                        ! off-diagonal elements of S*C should be 0
-      enddo
-    enddo
     if (debugGeneral .or. errmatinv) then
       write(formatString, '(i2)') size_reduced
       formatString = '(/,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
@@ -757,15 +734,18 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
       write(6,trim(formatString),advance='no') ' S (load) ', transpose(s_reduced)
       if(errmatinv) call IO_error(error_ID=400,ext_msg='utilities_maskedCompliance')
     endif
+    temp99_real = reshape(unpack(reshape(s_reduced,[size_reduced**2]),reshape(mask,[81]),0.0_pReal),[9,9])
   else
     temp99_real = 0.0_pReal
   endif
+
+  utilities_maskedCompliance = math_99to3333(temp99_Real)
+
   if(debugGeneral) then
     write(6,'(/,a,/,9(9(2x,f10.5,1x)/),/)',advance='no') &
       ' Masked Compliance (load) * GPa =', transpose(temp99_Real)*1.0e9_pReal
     flush(6)
   endif
-  utilities_maskedCompliance = math_99to3333(temp99_Real)
 
 end function utilities_maskedCompliance
 
@@ -774,9 +754,9 @@ end function utilities_maskedCompliance
 !> @brief calculate scalar gradient in fourier field
 !--------------------------------------------------------------------------------------------------
 subroutine utilities_fourierScalarGradient()
- 
+
   integer :: i, j, k
- 
+
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid1Red
     vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k)                    ! ToDo: no -conjg?
   enddo; enddo; enddo
@@ -788,9 +768,9 @@ end subroutine utilities_fourierScalarGradient
 !> @brief calculate vector divergence in fourier field
 !--------------------------------------------------------------------------------------------------
 subroutine utilities_fourierVectorDivergence()
- 
+
   integer :: i, j, k
- 
+
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid1Red
     scalarField_fourier(i,j,k) = sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k)))
   enddo; enddo; enddo
@@ -802,9 +782,9 @@ end subroutine utilities_fourierVectorDivergence
 !> @brief calculate vector gradient in fourier field
 !--------------------------------------------------------------------------------------------------
 subroutine utilities_fourierVectorGradient()
- 
+
   integer :: i, j, k, m, n
- 
+
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid1Red
     do m = 1, 3; do n = 1, 3
       tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k)
@@ -820,7 +800,7 @@ end subroutine utilities_fourierVectorGradient
 subroutine utilities_fourierTensorDivergence()
 
   integer :: i, j, k
- 
+
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid1Red
     vectorField_fourier(:,i,j,k) = matmul(tensorField_fourier(:,:,i,j,k),conjg(-xi1st(:,i,j,k)))
   enddo; enddo; enddo
@@ -833,28 +813,28 @@ end subroutine utilities_fourierTensorDivergence
 !--------------------------------------------------------------------------------------------------
 subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
                                           F,timeinc,rotation_BC)
- 
+
   real(pReal),    intent(out), dimension(3,3,3,3)                   :: C_volAvg, C_minmaxAvg        !< average stiffness
   real(pReal),    intent(out), dimension(3,3)                       :: P_av                         !< average PK stress
   real(pReal),    intent(out), dimension(3,3,grid(1),grid(2),grid3) :: P                            !< PK stress
   real(pReal),    intent(in),  dimension(3,3,grid(1),grid(2),grid3) :: F                            !< deformation gradient target
   real(pReal),    intent(in)                                        :: timeinc                      !< loading time
   type(rotation), intent(in),  optional                             :: rotation_BC                  !< rotation of load frame
- 
+
-  
+
   integer :: &
     i,ierr
   real(pReal), dimension(3,3,3,3) :: dPdF_max,      dPdF_min
   real(pReal)                     :: dPdF_norm_max, dPdF_norm_min
   real(pReal), dimension(2) :: valueAndRank                                                         !< pair of min/max norm of dPdF to synchronize min/max of dPdF
- 
+
   write(6,'(/,a)') ' ... evaluating constitutive response ......................................'
   flush(6)
-  
+
   materialpoint_F  = reshape(F,[3,3,1,product(grid(1:2))*grid3])                                    ! set materialpoint target F to estimated field
-  
+
   call materialpoint_stressAndItsTangent(.true.,timeinc)                                            ! calculate P field
- 
+
   P = reshape(materialpoint_P, [3,3,grid(1),grid(2),grid3])
   P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt                                                   ! average of P
   call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
@@ -862,11 +842,11 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
   write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress (lab) / MPa =',&
                                                       transpose(P_av)*1.e-6_pReal
   if(present(rotation_BC)) &
-    P_av = rotation_BC%rotTensor2(P_av)
+    P_av = rotation_BC%rotate(P_av)
   write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress       / MPa =',&
                                                       transpose(P_av)*1.e-6_pReal
   flush(6)
- 
+
   dPdF_max = 0.0_pReal
   dPdF_norm_max = 0.0_pReal
   dPdF_min = huge(1.0_pReal)
@@ -881,21 +861,21 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
       dPdF_norm_min = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)
     endif
   end do
- 
+
   valueAndRank = [dPdF_norm_max,real(worldrank,pReal)]
   call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, PETSC_COMM_WORLD, ierr)
   if (ierr /= 0) call IO_error(894, ext_msg='MPI_Allreduce max')
   call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
   if (ierr /= 0) call IO_error(894, ext_msg='MPI_Bcast max')
-  
+
   valueAndRank = [dPdF_norm_min,real(worldrank,pReal)]
   call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MINLOC, PETSC_COMM_WORLD, ierr)
   if (ierr /= 0) call IO_error(894, ext_msg='MPI_Allreduce min')
   call MPI_Bcast(dPdF_min,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
   if (ierr /= 0) call IO_error(894, ext_msg='MPI_Bcast min')
-  
+
   C_minmaxAvg = 0.5_pReal*(dPdF_max + dPdF_min)
- 
+
   C_volAvg = sum(sum(materialpoint_dPdF,dim=6),dim=5)
   call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
   C_volAvg = C_volAvg * wgt
@@ -908,7 +888,7 @@ end subroutine utilities_constitutiveResponse
 !> @brief calculates forward rate, either guessing or just add delta/timeinc
 !--------------------------------------------------------------------------------------------------
 pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate)
- 
+
   real(pReal), intent(in), dimension(3,3) :: &
     avRate                                                                                          !< homogeneous addon
   real(pReal), intent(in) :: &
@@ -920,7 +900,7 @@ pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate)
     field                                                                                           !< data of current step
   real(pReal),             dimension(3,3,grid(1),grid(2),grid3) :: &
     utilities_calculateRate
- 
+
   if (heterogeneous) then
     utilities_calculateRate = (field-field0) / dt
   else
@@ -971,14 +951,14 @@ pure function utilities_getFreqDerivative(k_s)
   complex(pReal),       dimension(3) :: utilities_getFreqDerivative
 
   select case (spectral_derivative_ID)
-    case (DERIVATIVE_CONTINUOUS_ID)                                                                    
+    case (DERIVATIVE_CONTINUOUS_ID)
       utilities_getFreqDerivative = cmplx(0.0_pReal, 2.0_pReal*PI*real(k_s,pReal)/geomSize,pReal)
 
-    case (DERIVATIVE_CENTRAL_DIFF_ID)                                                                    
+    case (DERIVATIVE_CENTRAL_DIFF_ID)
       utilities_getFreqDerivative = cmplx(0.0_pReal, sin(2.0_pReal*PI*real(k_s,pReal)/real(grid,pReal)), pReal)/ &
-                                    cmplx(2.0_pReal*geomSize/real(grid,pReal), 0.0_pReal, pReal) 
+                                    cmplx(2.0_pReal*geomSize/real(grid,pReal), 0.0_pReal, pReal)
-    
+
-    case (DERIVATIVE_FWBW_DIFF_ID)                                                                     
+    case (DERIVATIVE_FWBW_DIFF_ID)
       utilities_getFreqDerivative(1) = &
                                cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) - 1.0_pReal, &
                                      sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* &
@@ -986,7 +966,7 @@ pure function utilities_getFreqDerivative(k_s)
                                      sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* &
                                cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) + 1.0_pReal, &
                                      sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ &
-                               cmplx(4.0_pReal*geomSize(1)/real(grid(1),pReal), 0.0_pReal, pReal)      
+                               cmplx(4.0_pReal*geomSize(1)/real(grid(1),pReal), 0.0_pReal, pReal)
       utilities_getFreqDerivative(2) = &
                                cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) + 1.0_pReal, &
                                      sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* &
@@ -994,7 +974,7 @@ pure function utilities_getFreqDerivative(k_s)
                                      sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* &
                                cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) + 1.0_pReal, &
                                      sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ &
-                               cmplx(4.0_pReal*geomSize(2)/real(grid(2),pReal), 0.0_pReal, pReal)      
+                               cmplx(4.0_pReal*geomSize(2)/real(grid(2),pReal), 0.0_pReal, pReal)
       utilities_getFreqDerivative(3) = &
                                cmplx(cos(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)) + 1.0_pReal, &
                                      sin(2.0_pReal*PI*real(k_s(1),pReal)/real(grid(1),pReal)), pReal)* &
@@ -1002,7 +982,7 @@ pure function utilities_getFreqDerivative(k_s)
                                      sin(2.0_pReal*PI*real(k_s(2),pReal)/real(grid(2),pReal)), pReal)* &
                                cmplx(cos(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)) - 1.0_pReal, &
                                      sin(2.0_pReal*PI*real(k_s(3),pReal)/real(grid(3),pReal)), pReal)/ &
-                               cmplx(4.0_pReal*geomSize(3)/real(grid(3),pReal), 0.0_pReal, pReal)      
+                               cmplx(4.0_pReal*geomSize(3)/real(grid(3),pReal), 0.0_pReal, pReal)
   end select
 
 end function utilities_getFreqDerivative
@@ -1014,7 +994,7 @@ end function utilities_getFreqDerivative
 ! convolution
 !--------------------------------------------------------------------------------------------------
 subroutine utilities_updateCoords(F)
- 
+
   real(pReal),   dimension(3,3,grid(1),grid(2),grid3), intent(in) :: F
   real(pReal),   dimension(3,  grid(1),grid(2),grid3)             :: IPcoords
   real(pReal),   dimension(3,  grid(1),grid(2),grid3+2)           :: IPfluct_padded                  ! Fluctuations of cell center displacement (padded along z for MPI)
@@ -1040,7 +1020,7 @@ subroutine utilities_updateCoords(F)
                         1, 0, 1, &
                         1, 1, 1, &
                         0, 1, 1  ], [3,8])
- 
+
   step = geomSize/real(grid, pReal)
  !--------------------------------------------------------------------------------------------------
  ! integration in Fourier space to get fluctuations of cell center discplacements
@@ -1057,27 +1037,27 @@ subroutine utilities_updateCoords(F)
   enddo; enddo; enddo
 
   call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
- 
+
  !--------------------------------------------------------------------------------------------------
  ! average F
   if (grid3Offset == 0) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
   call MPI_Bcast(Favg,9,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
   if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Bcast')
-  
+
  !--------------------------------------------------------------------------------------------------
  ! pad cell center fluctuations along z-direction (needed when running MPI simulation)
   IPfluct_padded(1:3,1:grid(1),1:grid(2),2:grid3+1) = vectorField_real(1:3,1:grid(1),1:grid(2),1:grid3)
   c = product(shape(IPfluct_padded(:,:,:,1)))                                                        !< amount of data to transfer
   rank_t = modulo(worldrank+1,worldsize)
   rank_b = modulo(worldrank-1,worldsize)
-  
+
   ! send bottom layer to process below
   call MPI_Isend(IPfluct_padded(:,:,:,2),      c,MPI_DOUBLE,rank_b,0,PETSC_COMM_WORLD,r,ierr)
   if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Isend')
   call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0,PETSC_COMM_WORLD,r,ierr)
   if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Irecv')
   call MPI_Wait(r,s,ierr)
-  
+
   ! send top layer to process above
   if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Wait')
   call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,0,PETSC_COMM_WORLD,r,ierr)
@@ -1085,9 +1065,9 @@ subroutine utilities_updateCoords(F)
   call MPI_Irecv(IPfluct_padded(:,:,:,1),      c,MPI_DOUBLE,rank_b,0,PETSC_COMM_WORLD,r,ierr)
   if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Irecv')
   call MPI_Wait(r,s,ierr)
-  
+
  !--------------------------------------------------------------------------------------------------
- ! calculate nodal displacements  
+ ! calculate nodal displacements
   nodeCoords = 0.0_pReal
   do k = 0,grid3; do j = 0,grid(2); do i = 0,grid(1)
     nodeCoords(1:3,i+1,j+1,k+1) = matmul(Favg,step*(real([i,j,k+grid3Offset],pReal)))
@@ -1097,17 +1077,17 @@ subroutine utilities_updateCoords(F)
                                   + IPfluct_padded(1:3,modulo(me(1)-1,grid(1))+1,modulo(me(2)-1,grid(2))+1,me(3)+1)*0.125_pReal
     enddo averageFluct
   enddo; enddo; enddo
-      
+
  !--------------------------------------------------------------------------------------------------
  ! calculate cell center displacements
   do k = 1,grid3; do j = 1,grid(2); do i = 1,grid(1)
     IPcoords(1:3,i,j,k) = vectorField_real(1:3,i,j,k) &
                         + matmul(Favg,step*real([i,j,k+grid3Offset]-0.5_pReal,pReal))
   enddo; enddo; enddo
-  
+
   call discretization_setNodeCoords(reshape(NodeCoords,[3,(grid(1)+1)*(grid(2)+1)*(grid3+1)]))
   call discretization_setIPcoords  (reshape(IPcoords,  [3,grid(1)*grid(2)*grid3]))
-  
+
 end subroutine utilities_updateCoords
 
 
@@ -1115,7 +1095,7 @@ end subroutine utilities_updateCoords
 !> @brief Write out the current reference stiffness for restart.
 !---------------------------------------------------------------------------------------------------
 subroutine utilities_saveReferenceStiffness
- 
+
   integer :: &
     fileUnit
 
@@ -1125,7 +1105,7 @@ subroutine utilities_saveReferenceStiffness
     write(fileUnit) C_ref
     close(fileUnit)
   endif
- 
+
 end subroutine utilities_saveReferenceStiffness
 
 end module spectral_utilities

src/homogenization.f90

@@ -146,9 +146,7 @@ subroutine homogenization_init
 !--------------------------------------------------------------------------------------------------
 ! allocate and initialize global variables
   allocate(materialpoint_dPdF(3,3,3,3,discretization_nIP,discretization_nElem),       source=0.0_pReal)
-  allocate(materialpoint_F0(3,3,discretization_nIP,discretization_nElem),             source=0.0_pReal)
   materialpoint_F0 = spread(spread(math_I3,3,discretization_nIP),4,discretization_nElem)            ! initialize to identity
-  allocate(materialpoint_F(3,3,discretization_nIP,discretization_nElem),              source=0.0_pReal)
   materialpoint_F = materialpoint_F0                                                                ! initialize to identity
   allocate(materialpoint_subF0(3,3,discretization_nIP,discretization_nElem),          source=0.0_pReal)
   allocate(materialpoint_subF(3,3,discretization_nIP,discretization_nElem),           source=0.0_pReal)
@@ -333,12 +331,10 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
             !$OMP FLUSH(terminallyIll)
             if (.not. terminallyIll) then                                                           ! so first signals terminally ill...
               !$OMP CRITICAL (write2out)
-                write(6,*) 'Integration point ', i,' at element ', e, ' terminally ill'
+              write(6,*) 'Integration point ', i,' at element ', e, ' terminally ill'
               !$OMP END CRITICAL (write2out)
             endif
-            !$OMP CRITICAL (setTerminallyIll)
+            terminallyIll = .true.                                                                  ! ...and kills all others
-              terminallyIll = .true.                                                                ! ...and kills all others
-            !$OMP END CRITICAL (setTerminallyIll)
           else                                                                                      ! cutback makes sense
             materialpoint_subStep(i,e) = subStepSizeHomog * materialpoint_subStep(i,e)              ! crystallite had severe trouble, so do a significant cutback
 

src/homogenization_mech_RGC.f90

@@ -9,17 +9,6 @@
 submodule(homogenization) homogenization_mech_RGC
   use rotations
 
-  enum, bind(c) 
-    enumerator :: &
-      undefined_ID, &
-      constitutivework_ID, &
-      penaltyenergy_ID, &
-      volumediscrepancy_ID, &
-      averagerelaxrate_ID,&
-      maximumrelaxrate_ID,&
-      magnitudemismatch_ID
-  end enum
-  
   type :: tParameters
     integer, dimension(:), allocatable :: &
       Nconstituents
@@ -31,8 +20,8 @@ submodule(homogenization) homogenization_mech_RGC
       angles
     integer :: &
       of_debug = 0
-    integer(kind(undefined_ID)),  dimension(:),   allocatable   :: &
+    character(len=pStringLen), allocatable, dimension(:) :: &
-      outputID
+      output
   end type tParameters
  
   type :: tRGCstate
@@ -71,23 +60,18 @@ module subroutine mech_RGC_init
 
   integer :: &
     Ninstance, &
-    h, i, &
+    h, &
     NofMyHomog, &
     sizeState, nIntFaceTot
  
-  integer(kind(undefined_ID)) :: &
-    outputID
-    
-  character(len=pStringLen), dimension(:), allocatable :: &
-    outputs
   
-  write(6,'(/,a)')   ' <<<+-  homogenization_'//HOMOGENIZATION_RGC_label//' init  -+>>>'
+  write(6,'(/,a)') ' <<<+-  homogenization_'//HOMOGENIZATION_RGC_label//' init  -+>>>'; flush(6)
  
-  write(6,'(/,a)')   ' Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
+  write(6,'(/,a)') ' Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
-  write(6,'(a)')     ' https://doi.org/10.1007/s12289-009-0619-1'
+  write(6,'(a)')   ' https://doi.org/10.1007/s12289-009-0619-1'
  
-  write(6,'(/,a)')   ' Tjahjanto et al., Modelling and Simulation in Materials Science and Engineering 18:015006, 2010'
+  write(6,'(/,a)') ' Tjahjanto et al., Modelling and Simulation in Materials Science and Engineering 18:015006, 2010'
-  write(6,'(a)')     ' https://doi.org/10.1088/0965-0393/18/1/015006'
+  write(6,'(a)')   ' https://doi.org/10.1088/0965-0393/18/1/015006'
  
   Ninstance = count(homogenization_type == HOMOGENIZATION_RGC_ID)
   if (iand(debug_level(debug_HOMOGENIZATION),debug_levelBasic) /= 0) &
@@ -123,34 +107,8 @@ module subroutine mech_RGC_init
     prm%dAlpha  = config%getFloats('grainsize',         requiredSize=3)
     prm%angles  = config%getFloats('clusterorientation',requiredSize=3)
  
-    outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+    prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
-    allocate(prm%outputID(0))
+
- 
-    do i=1, size(outputs)
-      outputID = undefined_ID
-      select case(outputs(i))
-      
-        case('constitutivework')
-          outputID = constitutivework_ID
-        case('penaltyenergy')
-          outputID = penaltyenergy_ID
-        case('volumediscrepancy')
-          outputID = volumediscrepancy_ID
-        case('averagerelaxrate')
-          outputID = averagerelaxrate_ID
-        case('maximumrelaxrate')
-          outputID = maximumrelaxrate_ID
-        case('magnitudemismatch')
-          outputID = magnitudemismatch_ID
- 
-      end select
-      
-      if (outputID /= undefined_ID) then
-        prm%outputID = [prm%outputID , outputID]
-      endif
-      
-    enddo
- 
     NofMyHomog = count(material_homogenizationAt == h)
     nIntFaceTot = 3*(  (prm%Nconstituents(1)-1)*prm%Nconstituents(2)*prm%Nconstituents(3) &
                       + prm%Nconstituents(1)*(prm%Nconstituents(2)-1)*prm%Nconstituents(3) &
@@ -711,7 +669,7 @@ module procedure mech_RGC_updateState
        nDef = 0.0_pReal
        do i = 1,3; do j = 1,3
          do k = 1,3; do l = 1,3
-           nDef(i,j) = nDef(i,j) - nVect(k)*gDef(i,l)*math_civita(j,k,l)                            ! compute the interface mismatch tensor from the jump of deformation gradient
+           nDef(i,j) = nDef(i,j) - nVect(k)*gDef(i,l)*math_LeviCivita(j,k,l)                        ! compute the interface mismatch tensor from the jump of deformation gradient
          enddo; enddo
          nDefNorm = nDefNorm + nDef(i,j)**2.0_pReal                                                 ! compute the norm of the mismatch tensor
        enddo; enddo
@@ -731,7 +689,7 @@ module procedure mech_RGC_updateState
          rPen(i,j,iGrain) = rPen(i,j,iGrain) + 0.5_pReal*(muGrain*bgGrain + muGNghb*bgGNghb)*prm%xiAlpha &
                                                 *surfCorr(abs(intFace(1)))/prm%dAlpha(abs(intFace(1))) &
                                                 *cosh(prm%ciAlpha*nDefNorm) &
-                                                *0.5_pReal*nVect(l)*nDef(i,k)/nDefNorm*math_civita(k,l,j) &
+                                                *0.5_pReal*nVect(l)*nDef(i,k)/nDefNorm*math_LeviCivita(k,l,j) &
                                                 *tanh(nDefNorm/xSmoo_RGC)
        enddo; enddo;enddo; enddo
      enddo interfaceLoop
@@ -934,26 +892,24 @@ module subroutine mech_RGC_results(instance,group)
   integer :: o
   
   associate(stt => state(instance), dst => dependentState(instance), prm => param(instance))
-
+  outputsLoop: do o = 1,size(prm%output)
-  outputsLoop: do o = 1,size(prm%outputID)
+    select case(trim(prm%output(o)))
-    select case(prm%outputID(o))
+      case('constitutivework')
-    
-      case (constitutivework_ID)
         call results_writeDataset(group,stt%work,'W',&
                                   'work density','J/m³')
-      case (magnitudemismatch_ID)
+      case('magnitudemismatch')
         call results_writeDataset(group,dst%mismatch,'N',&
                                   'average mismatch tensor','1')
-      case (penaltyenergy_ID)
+      case('penaltyenergy')
         call results_writeDataset(group,stt%penaltyEnergy,'R',&
                                   'mismatch penalty density','J/m³')
-      case (volumediscrepancy_ID)
+      case('volumediscrepancy')
         call results_writeDataset(group,dst%volumeDiscrepancy,'Delta_V',&
                                   'volume discrepancy','m³')
-      case (maximumrelaxrate_ID)
+      case('maximumrelaxrate')
         call results_writeDataset(group,dst%relaxationrate_max,'max_alpha_dot',&
                                   'maximum relaxation rate','m/s')
-      case (averagerelaxrate_ID)
+      case('averagerelaxrate')
         call results_writeDataset(group,dst%relaxationrate_avg,'avg_alpha_dot',&
                                   'average relaxation rate','m/s')
     end select

src/material.f90

@@ -257,7 +257,7 @@ subroutine material_init
   allocate(damage          (material_Nhomogenization))
  
   allocate(temperatureRate (material_Nhomogenization))
- 
+
   do m = 1,size(config_microstructure)
     if(minval(microstructure_phase(1:microstructure_Nconstituents(m),m)) < 1 .or. &
        maxval(microstructure_phase(1:microstructure_Nconstituents(m),m)) > size(config_phase)) &
@@ -268,6 +268,7 @@ subroutine material_init
     if(microstructure_Nconstituents(m) < 1) &
          call IO_error(151,m)
   enddo
+  if(homogenization_maxNgrains > size(microstructure_phase,1)) call IO_error(148)
  
   debugOut: if (iand(myDebug,debug_levelExtensive) /= 0) then
     write(6,'(/,a,/)') ' MATERIAL configuration'
@@ -290,6 +291,7 @@ subroutine material_init
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 ! new mappings
+
   allocate(material_phaseAt(homogenization_maxNgrains,discretization_nElem),                   source=0)
   allocate(material_texture(homogenization_maxNgrains,discretization_nIP,discretization_nElem),source=0)   !this is only needed by plasticity nonlocal
   allocate(material_orientation0(homogenization_maxNgrains,discretization_nIP,discretization_nElem))
@@ -298,15 +300,24 @@ subroutine material_init
      do i = 1, discretization_nIP
        myMicro = discretization_microstructureAt(e)
        do c = 1, homogenization_Ngrains(discretization_homogenizationAt(e))
-         material_phaseAt(c,e)        = microstructure_phase(c,myMicro)
+         if(microstructure_phase(c,myMicro) > 0) then
-         material_texture(c,i,e)      = microstructure_texture(c,myMicro)
+           material_phaseAt(c,e)        = microstructure_phase(c,myMicro)
-         material_orientation0(c,i,e) = texture_orientation(material_texture(c,i,e))
+         else
+           call IO_error(150,ext_msg='phase')
+         endif
+         if(microstructure_texture(c,myMicro) > 0) then
+           material_texture(c,i,e)      = microstructure_texture(c,myMicro)
+           material_orientation0(c,i,e) = texture_orientation(material_texture(c,i,e))
+         else
+           call IO_error(150,ext_msg='texture')
+         endif
        enddo
      enddo
    enddo
  
   deallocate(microstructure_phase)
   deallocate(microstructure_texture)
+  deallocate(texture_orientation)
  
   
   allocate(material_homogenizationAt,source=discretization_homogenizationAt)
@@ -464,7 +475,7 @@ subroutine material_parseMicrostructure
   real(pReal), dimension(:,:), allocatable :: &
     microstructure_fraction                                                                         !< vol fraction of each constituent in microstructure
   integer :: &
-    microstructure_maxNconstituents                                                                 !< max number of constituents in any phase
+    maxNconstituents                                                                                !< max number of constituents in any phase
  
   allocate(microstructure_Nconstituents(size(config_microstructure)), source=0)
  
@@ -475,10 +486,10 @@ subroutine material_parseMicrostructure
     microstructure_Nconstituents(m) =  config_microstructure(m)%countKeys('(constituent)')
   enddo
  
-  microstructure_maxNconstituents = maxval(microstructure_Nconstituents)
+  maxNconstituents = maxval(microstructure_Nconstituents)
-  allocate(microstructure_phase   (microstructure_maxNconstituents,size(config_microstructure)),source=0)
+  allocate(microstructure_phase   (maxNconstituents,size(config_microstructure)),source=0)
-  allocate(microstructure_texture (microstructure_maxNconstituents,size(config_microstructure)),source=0)
+  allocate(microstructure_texture (maxNconstituents,size(config_microstructure)),source=0)
-  allocate(microstructure_fraction(microstructure_maxNconstituents,size(config_microstructure)),source=0.0_pReal)
+  allocate(microstructure_fraction(maxNconstituents,size(config_microstructure)),source=0.0_pReal)
  
   allocate(strings(1))                                                                              ! Intel 16.0 Bug
   do m=1, size(config_microstructure)

src/math.f90

@@ -72,7 +72,12 @@ module math
       3,2, &
       3,3  &
       ],[2,9])                                                                                      !< arrangement in Plain notation
-     
+
+
+  interface math_mul33xx33
+    module procedure math_tensordot
+  end interface math_mul33xx33
+
 !---------------------------------------------------------------------------------------------------
  private :: &
    unitTest
@@ -88,7 +93,7 @@ subroutine math_init
   real(pReal), dimension(4) :: randTest
   integer :: randSize
   integer, dimension(:), allocatable :: randInit
-  
+
   write(6,'(/,a)') ' <<<+-  math init  -+>>>'; flush(6)
 
   call random_seed(size=randSize)
@@ -140,7 +145,7 @@ recursive subroutine math_sort(a, istart, iend, sortDim)
   else
     e = ubound(a,2)
   endif
-  
+
   if(present(sortDim)) then
     d = sortDim
   else
@@ -160,12 +165,12 @@ recursive subroutine math_sort(a, istart, iend, sortDim)
   !> @brief Partitioning required for quicksort
   !-------------------------------------------------------------------------------------------------
   integer function qsort_partition(a, istart, iend, sort)
-  
+
     integer, dimension(:,:), intent(inout) :: a
     integer,                 intent(in)    :: istart,iend,sort
     integer, dimension(size(a,1))          :: tmp
     integer :: i,j
-   
+
     do
       ! find the first element on the right side less than or equal to the pivot point
       do j = iend, istart, -1
@@ -187,7 +192,7 @@ recursive subroutine math_sort(a, istart, iend, sortDim)
         a(:,j) = tmp
       endif cross
     enddo
-  
+
   end function qsort_partition
 
 end subroutine math_sort
@@ -196,7 +201,7 @@ end subroutine math_sort
 !--------------------------------------------------------------------------------------------------
 !> @brief vector expansion
 !> @details takes a set of numbers (a,b,c,...) and corresponding multiples (x,y,z,...)
-!> to return a vector of x times a, y times b, z times c, ... 
+!> to return a vector of x times a, y times b, z times c, ...
 !--------------------------------------------------------------------------------------------------
 pure function math_expand(what,how)
 
@@ -204,9 +209,9 @@ pure function math_expand(what,how)
   integer,       dimension(:), intent(in) :: how
   real(pReal), dimension(sum(how)) ::  math_expand
   integer :: i
- 
+
   if (sum(how) == 0) return
- 
+
   do i = 1, size(how)
     math_expand(sum(how(1:i-1))+1:sum(how(1:i))) = what(mod(i-1,size(what))+1)
   enddo
@@ -266,31 +271,30 @@ end function math_identity4th
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief permutation tensor e_ijk used for computing cross product of two tensors
+!> @brief permutation tensor e_ijk
 ! e_ijk =  1 if even permutation of ijk
 ! e_ijk = -1 if odd permutation of ijk
 ! e_ijk =  0 otherwise
 !--------------------------------------------------------------------------------------------------
-real(pReal) pure function math_civita(i,j,k)
+real(pReal) pure function math_LeviCivita(i,j,k)
 
   integer, intent(in) :: i,j,k
 
-  math_civita = 0.0_pReal
+  if     (all([i,j,k] == [1,2,3]) .or. all([i,j,k] == [2,3,1]) .or. all([i,j,k] == [3,1,2])) then
-  if (((i == 1).and.(j == 2).and.(k == 3)) .or. &
+    math_LeviCivita = +1.0_pReal
-      ((i == 2).and.(j == 3).and.(k == 1)) .or. &
+  elseif (all([i,j,k] == [3,2,1]) .or. all([i,j,k] == [2,1,3]) .or. all([i,j,k] == [1,3,2])) then
-      ((i == 3).and.(j == 1).and.(k == 2))) math_civita = 1.0_pReal
+    math_LeviCivita = -1.0_pReal
-  if (((i == 1).and.(j == 3).and.(k == 2)) .or. &
+  else
-      ((i == 2).and.(j == 1).and.(k == 3)) .or. &
+    math_LeviCivita =  0.0_pReal
-      ((i == 3).and.(j == 2).and.(k == 1))) math_civita = -1.0_pReal
+  endif
 
-end function math_civita
+end function math_LeviCivita
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief kronecker delta function d_ij
 ! d_ij = 1 if i = j
 ! d_ij = 0 otherwise
-! inspired by http://fortraninacworld.blogspot.de/2012/12/ternary-operator.html
 !--------------------------------------------------------------------------------------------------
 real(pReal) pure function math_delta(i,j)
 
@@ -317,7 +321,7 @@ end function math_cross
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief outer product A \otimes B of arbitrary sized vectors A and B
+!> @brief outer product of arbitrary sized vectors (A ⊗ B / i,j)
 !--------------------------------------------------------------------------------------------------
 pure function math_outer(A,B)
 
@@ -333,7 +337,7 @@ end function math_outer
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief outer product A \otimes B of arbitrary sized vectors A and B
+!> @brief inner product of arbitrary sized vectors (A · B / i,i)
 !--------------------------------------------------------------------------------------------------
 real(pReal) pure function math_inner(A,B)
 
@@ -346,31 +350,26 @@ end function math_inner
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief matrix multiplication 33xx33 = 1 (double contraction --> ij * ij)
+!> @brief double contraction of 3x3 matrices (A : B / ij,ij)
 !--------------------------------------------------------------------------------------------------
-real(pReal) pure function math_mul33xx33(A,B)
+real(pReal) pure function math_tensordot(A,B)
 
   real(pReal), dimension(3,3), intent(in) :: A,B
-  integer :: i,j
-  real(pReal), dimension(3,3) ::             C
 
-  do i=1,3; do j=1,3
+  math_tensordot = sum(A*B)
-    C(i,j) = A(i,j) * B(i,j)
-  enddo; enddo
-  math_mul33xx33 = sum(C)
 
-end function math_mul33xx33
+end function math_tensordot
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief matrix multiplication 3333x33 = 33 (double contraction --> ijkl *kl = ij)
+!> @brief matrix double contraction 3333x33 = 33 (ijkl,kl)
 !--------------------------------------------------------------------------------------------------
 pure function math_mul3333xx33(A,B)
 
   real(pReal), dimension(3,3,3,3), intent(in) :: A
   real(pReal), dimension(3,3),     intent(in) :: B
   real(pReal), dimension(3,3) :: math_mul3333xx33
-  integer :: i,j 
+  integer :: i,j
 
   do i=1,3; do j=1,3
     math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
@@ -380,7 +379,7 @@ end function math_mul3333xx33
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief matrix multiplication 3333x3333 = 3333 (ijkl *klmn = ijmn)
+!> @brief matrix multiplication 3333x3333 = 3333 (ijkl,klmn)
 !--------------------------------------------------------------------------------------------------
 pure function math_mul3333xx3333(A,B)
 
@@ -402,8 +401,9 @@ end function math_mul3333xx3333
 pure function math_exp33(A,n)
 
   real(pReal), dimension(3,3), intent(in) :: A
-  integer, intent(in), optional :: n
+  integer,                     intent(in), optional :: n
   real(pReal), dimension(3,3) :: B, math_exp33
+
   real(pReal) :: invFac
   integer     :: n_,i
 
@@ -428,15 +428,16 @@ end function math_exp33
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Cramer inversion of 33 matrix (function)
-!> @details Direct Cramer inversion of matrix A. Returns all zeroes if not possible, i.e. 
+!> @details Direct Cramer inversion of matrix A. Returns all zeroes if not possible, i.e.
 ! if determinant is close to zero
 !--------------------------------------------------------------------------------------------------
 pure function math_inv33(A)
 
-  real(pReal),dimension(3,3),intent(in)  :: A
+  real(pReal), dimension(3,3), intent(in) :: A
-  real(pReal)                :: DetA
+  real(pReal), dimension(3,3) :: math_inv33
-  real(pReal),dimension(3,3) :: math_inv33
+
-  logical                    :: error
+  real(pReal) :: DetA
+  logical     :: error
 
   call math_invert33(math_inv33,DetA,error,A)
   if(error) math_inv33 = 0.0_pReal
@@ -451,10 +452,10 @@ end function math_inv33
 !--------------------------------------------------------------------------------------------------
 pure subroutine math_invert33(InvA, DetA, error, A)
 
-  logical, intent(out) :: error
+  real(pReal), dimension(3,3), intent(out) :: InvA
-  real(pReal),dimension(3,3),intent(in)  :: A
+  real(pReal),                 intent(out) :: DetA
-  real(pReal),dimension(3,3),intent(out) :: InvA
+  logical,                     intent(out) :: error
-  real(pReal), intent(out) :: DetA
+  real(pReal), dimension(3,3), intent(in)  :: A
 
   InvA(1,1) =  A(2,2) * A(3,3) - A(2,3) * A(3,2)
   InvA(2,1) = -A(2,1) * A(3,3) + A(2,3) * A(3,1)
@@ -529,12 +530,12 @@ subroutine math_invert(InvA, error, A)
     dgetrf, &
     dgetri
 
-  invA = A 
+  invA = A
   call dgetrf(size(A,1),size(A,1),invA,size(A,1),ipiv,ierr)
   error = (ierr /= 0)
   call dgetri(size(A,1),InvA,size(A,1),ipiv,work,size(work,1),ierr)
   error = error .or. (ierr /= 0)
- 
+
 end subroutine math_invert
 
 
@@ -621,7 +622,7 @@ end function math_trace33
 real(pReal) pure function math_det33(m)
 
   real(pReal), dimension(3,3), intent(in) :: m
-  
+
   math_det33 = m(1,1)* (m(2,2)*m(3,3)-m(2,3)*m(3,2)) &
              - m(1,2)* (m(2,1)*m(3,3)-m(2,3)*m(3,1)) &
              + m(1,3)* (m(2,1)*m(3,2)-m(2,2)*m(3,1))
@@ -635,7 +636,7 @@ end function math_det33
 real(pReal) pure function math_detSym33(m)
 
   real(pReal), dimension(3,3), intent(in) :: m
- 
+
   math_detSym33 = -(m(1,1)*m(2,3)**2 + m(2,2)*m(1,3)**2 + m(3,3)*m(1,2)**2) &
                   + m(1,1)*m(2,2)*m(3,3) + 2.0_pReal * m(1,2)*m(1,3)*m(2,3)
 
@@ -649,9 +650,9 @@ pure function math_33to9(m33)
 
   real(pReal), dimension(9)               :: math_33to9
   real(pReal), dimension(3,3), intent(in) :: m33
-  
+
   integer :: i
-  
+
   do i = 1, 9
     math_33to9(i) = m33(MAPPLAIN(1,i),MAPPLAIN(2,i))
   enddo
@@ -666,7 +667,7 @@ pure function math_9to33(v9)
 
   real(pReal), dimension(3,3)           :: math_9to33
   real(pReal), dimension(9), intent(in) :: v9
-  
+
   integer :: i
 
   do i = 1, 9
@@ -687,10 +688,10 @@ pure function math_sym33to6(m33,weighted)
   real(pReal), dimension(6)               :: math_sym33to6
   real(pReal), dimension(3,3), intent(in) :: m33                                                     !< symmetric matrix (no internal check)
   logical,     optional,       intent(in) :: weighted                                                !< weight according to Mandel (.true. by default)
-  
+
   real(pReal), dimension(6) :: w
   integer :: i
-  
+
   if(present(weighted)) then
     w = merge(NRMMANDEL,1.0_pReal,weighted)
   else
@@ -699,7 +700,7 @@ pure function math_sym33to6(m33,weighted)
 
   do i = 1, 6
     math_sym33to6(i) = w(i)*m33(MAPNYE(1,i),MAPNYE(2,i))
-  enddo 
+  enddo
 
 end function math_sym33to6
 
@@ -718,7 +719,7 @@ pure function math_6toSym33(v6,weighted)
 
   real(pReal), dimension(6) :: w
   integer :: i
-  
+
   if(present(weighted)) then
     w = merge(INVNRMMANDEL,1.0_pReal,weighted)
   else
@@ -781,7 +782,7 @@ pure function math_sym3333to66(m3333,weighted)
 
   real(pReal), dimension(6) :: w
   integer :: i,j
-  
+
   if(present(weighted)) then
     w = merge(NRMMANDEL,1.0_pReal,weighted)
   else
@@ -806,10 +807,10 @@ pure function math_66toSym3333(m66,weighted)
   real(pReal), dimension(3,3,3,3)            :: math_66toSym3333
   real(pReal), dimension(6,6),    intent(in) :: m66
   logical,     optional,          intent(in) :: weighted                                             !< weight according to Mandel (.true. by default)
-  
+
   real(pReal), dimension(6) :: w
   integer :: i,j
-  
+
   if(present(weighted)) then
     w = merge(INVNRMMANDEL,1.0_pReal,weighted)
   else
@@ -909,48 +910,48 @@ end subroutine math_eigenValuesVectorsSym
 ! ToDo: has wrong oder of arguments
 !--------------------------------------------------------------------------------------------------
 subroutine math_eigenValuesVectorsSym33(m,values,vectors)
- 
+
   real(pReal), dimension(3,3),intent(in)  :: m
   real(pReal), dimension(3),  intent(out) :: values
   real(pReal), dimension(3,3),intent(out) :: vectors
   real(pReal) :: T, U, norm, threshold
   logical :: error
- 
+
   values = math_eigenvaluesSym33(m)
- 
+
   vectors(1:3,2) = [ m(1, 2) * m(2, 3) - m(1, 3) * m(2, 2), &
                      m(1, 3) * m(1, 2) - m(2, 3) * m(1, 1), &
                      m(1, 2)**2]
- 
+
   T = maxval(abs(values))
   U = max(T, T**2)
   threshold = sqrt(5.68e-14_pReal * U**2)
- 
+
  ! Calculate first eigenvector by the formula v[0] = (m - lambda[0]).e1 x (m - lambda[0]).e2
   vectors(1:3,1) = [ vectors(1,2) + m(1, 3) * values(1), &
                      vectors(2,2) + m(2, 3) * values(1), &
                      (m(1,1) - values(1)) * (m(2,2) - values(1)) - vectors(3,2)]
   norm = norm2(vectors(1:3, 1))
- 
+
   fallback1: if(norm < threshold) then
     call math_eigenValuesVectorsSym(m,values,vectors,error)
     return
   endif fallback1
- 
+
-  vectors(1:3,1) = vectors(1:3, 1) / norm 
+  vectors(1:3,1) = vectors(1:3, 1) / norm
-  
+
  ! Calculate second eigenvector by the formula v[1] = (m - lambda[1]).e1 x (m - lambda[1]).e2
   vectors(1:3,2) = [ vectors(1,2) + m(1, 3) * values(2), &
                      vectors(2,2) + m(2, 3) * values(2), &
                      (m(1,1) - values(2)) * (m(2,2) - values(2)) - vectors(3,2)]
   norm = norm2(vectors(1:3, 2))
- 
+
   fallback2: if(norm < threshold) then
     call math_eigenValuesVectorsSym(m,values,vectors,error)
     return
   endif fallback2
   vectors(1:3,2) = vectors(1:3, 2) / norm
- 
+
  ! Calculate third eigenvector according to  v[2] = v[0] x v[1]
   vectors(1:3,3) = math_cross(vectors(1:3,1),vectors(1:3,2))
 
@@ -968,11 +969,11 @@ function math_eigenvectorBasisSym(m)
   real(pReal), dimension(size(m,1),size(m,1))   :: math_eigenvectorBasisSym
   logical :: error
   integer :: i
- 
+
   math_eigenvectorBasisSym = 0.0_pReal
   call math_eigenValuesVectorsSym(m,values,vectors,error)
   if(error) return
-  
+
   do i=1, size(m,1)
     math_eigenvectorBasisSym = math_eigenvectorBasisSym &
                              + sqrt(values(i)) * math_outer(vectors(:,i),vectors(:,i))
@@ -992,13 +993,13 @@ pure function math_eigenvectorBasisSym33(m)
   real(pReal) :: P, Q, rho, phi
   real(pReal), parameter :: TOL=1.e-14_pReal
   real(pReal), dimension(3,3,3) :: N, EB
- 
+
   invariants = math_invariantsSym33(m)
   EB = 0.0_pReal
- 
+
   P = invariants(2)-invariants(1)**2.0_pReal/3.0_pReal
   Q = -2.0_pReal/27.0_pReal*invariants(1)**3.0_pReal+product(invariants(1:2))/3.0_pReal-invariants(3)
- 
+
   threeSimilarEigenvalues: if(all(abs([P,Q]) < TOL)) then
     values = invariants(1)/3.0_pReal
   ! this is not really correct, but at least the basis is correct
@@ -1016,7 +1017,7 @@ pure function math_eigenvectorBasisSym33(m)
     N(1:3,1:3,1) = m-values(1)*math_I3
     N(1:3,1:3,2) = m-values(2)*math_I3
     N(1:3,1:3,3) = m-values(3)*math_I3
-    twoSimilarEigenvalues: if(abs(values(1)-values(2)) < TOL) then 
+    twoSimilarEigenvalues: if(abs(values(1)-values(2)) < TOL) then
       EB(1:3,1:3,3)=matmul(N(1:3,1:3,1),N(1:3,1:3,2))/ &
                                                 ((values(3)-values(1))*(values(3)-values(2)))
       EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,3)
@@ -1024,7 +1025,7 @@ pure function math_eigenvectorBasisSym33(m)
       EB(1:3,1:3,1)=matmul(N(1:3,1:3,2),N(1:3,1:3,3))/ &
                                                 ((values(1)-values(2))*(values(1)-values(3)))
       EB(1:3,1:3,2)=math_I3-EB(1:3,1:3,1)
-    elseif(abs(values(3)-values(1)) < TOL) then twoSimilarEigenvalues 
+    elseif(abs(values(3)-values(1)) < TOL) then twoSimilarEigenvalues
       EB(1:3,1:3,2)=matmul(N(1:3,1:3,1),N(1:3,1:3,3))/ &
                                                 ((values(2)-values(1))*(values(2)-values(3)))
       EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,2)
@@ -1080,7 +1081,7 @@ pure function math_eigenvectorBasisSym33_log(m)
     N(1:3,1:3,1) = m-values(1)*math_I3
     N(1:3,1:3,2) = m-values(2)*math_I3
     N(1:3,1:3,3) = m-values(3)*math_I3
-    twoSimilarEigenvalues: if(abs(values(1)-values(2)) < TOL) then 
+    twoSimilarEigenvalues: if(abs(values(1)-values(2)) < TOL) then
       EB(1:3,1:3,3)=matmul(N(1:3,1:3,1),N(1:3,1:3,2))/ &
                                                 ((values(3)-values(1))*(values(3)-values(2)))
       EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,3)
@@ -1088,7 +1089,7 @@ pure function math_eigenvectorBasisSym33_log(m)
       EB(1:3,1:3,1)=matmul(N(1:3,1:3,2),N(1:3,1:3,3))/ &
                                                 ((values(1)-values(2))*(values(1)-values(3)))
       EB(1:3,1:3,2)=math_I3-EB(1:3,1:3,1)
-    elseif(abs(values(3)-values(1)) < TOL) then twoSimilarEigenvalues 
+    elseif(abs(values(3)-values(1)) < TOL) then twoSimilarEigenvalues
       EB(1:3,1:3,2)=matmul(N(1:3,1:3,1),N(1:3,1:3,3))/ &
                                                 ((values(2)-values(1))*(values(2)-values(3)))
       EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,2)
@@ -1136,7 +1137,7 @@ end function math_rotationalPart33
 ! will return NaN on error
 !--------------------------------------------------------------------------------------------------
 function math_eigenvaluesSym(m)
- 
+
   real(pReal), dimension(:,:),                  intent(in)  :: m
   real(pReal), dimension(size(m,1))                         :: math_eigenvaluesSym
   real(pReal), dimension(size(m,1),size(m,1))               :: m_
@@ -1221,7 +1222,7 @@ integer pure function math_binomial(n,k)
 
   integer, intent(in) :: n, k
   integer :: i, k_, n_
- 
+
   k_ = min(k,n-k)
   n_ = n
   math_binomial = merge(1,0,k_>-1)                                                                  ! handling special cases k < 0 or k > n
@@ -1244,7 +1245,7 @@ integer pure function math_multinomial(alpha)
   math_multinomial = 1
   do i = 1, size(alpha)
     math_multinomial = math_multinomial*math_binomial(sum(alpha(1:i)),alpha(i))
-  enddo  
+  enddo
 
 end function math_multinomial
 
@@ -1307,6 +1308,7 @@ subroutine unitTest
     sort_out_  = reshape([-1,-1,  +1,+5,  +5,+6,  +3,-2],[2,4])
 
   integer,     dimension(5) :: range_out_ = [1,2,3,4,5]
+  integer,     dimension(3) :: ijk
 
   real(pReal)                 :: det
   real(pReal), dimension(3)   :: v3_1,v3_2,v3_3,v3_4
@@ -1349,7 +1351,7 @@ subroutine unitTest
   call random_number(v9)
   if(any(dNeq(math_33to9(math_9to33(v9)),v9))) &
     call IO_error(0,ext_msg='math_33to9/math_9to33')
-    
+
   call random_number(t99)
   if(any(dNeq(math_3333to99(math_99to3333(t99)),t99))) &
     call IO_error(0,ext_msg='math_3333to99/math_99to3333')
@@ -1378,7 +1380,7 @@ subroutine unitTest
   call random_number(t33)
   if(dNeq(math_det33(math_symmetric33(t33)),math_detSym33(math_symmetric33(t33)),tol=1.0e-12_pReal)) &
     call IO_error(0,ext_msg='math_det33/math_detSym33')
-  
+
   if(any(dNeq0(math_identity2nd(3),math_inv33(math_I3)))) &
     call IO_error(0,ext_msg='math_inv33(math_I3)')
 
@@ -1410,18 +1412,28 @@ subroutine unitTest
   if(any(dNeq0(txx_2,txx) .or. e)) &
     call IO_error(0,ext_msg='math_invert(txx)/math_identity2nd')
 
-  call math_invert(t99_2,e,t99) ! not sure how likely it is that we get a singular matrix 
+  call math_invert(t99_2,e,t99) ! not sure how likely it is that we get a singular matrix
   if(any(dNeq0(matmul(t99_2,t99)-math_identity2nd(9),tol=1.0e-9_pReal)) .or. e) &
     call IO_error(0,ext_msg='math_invert(t99)')
 
   if(any(dNeq(math_clip([4.0_pReal,9.0_pReal],5.0_pReal,6.5_pReal),[5.0_pReal,6.5_pReal]))) &
-     call IO_error(0,ext_msg='math_clip')
+    call IO_error(0,ext_msg='math_clip')
 
   if(math_factorial(10) /= 3628800) &
-     call IO_error(0,ext_msg='math_factorial')
+    call IO_error(0,ext_msg='math_factorial')
 
   if(math_binomial(49,6) /= 13983816) &
-     call IO_error(0,ext_msg='math_binomial')
+    call IO_error(0,ext_msg='math_binomial')
+
+  ijk = cshift([1,2,3],int(r*1.0e2_pReal))
+  if(dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),+1.0_pReal)) &
+    call IO_error(0,ext_msg='math_LeviCivita(even)')
+  ijk = cshift([3,2,1],int(r*2.0e2_pReal))
+  if(dNeq(math_LeviCivita(ijk(1),ijk(2),ijk(3)),-1.0_pReal)) &
+    call IO_error(0,ext_msg='math_LeviCivita(odd)')
+  ijk = cshift([2,2,1],int(r*2.0e2_pReal))
+  if(dNeq0(math_LeviCivita(ijk(1),ijk(2),ijk(3))))&
+    call IO_error(0,ext_msg='math_LeviCivita')
 
 end subroutine unitTest
 

src/results.f90

@@ -485,15 +485,15 @@ end subroutine results_writeScalarDataset_rotation
 !--------------------------------------------------------------------------------------------------
 !> @brief adds the unique mapping from spatial position and constituent ID to results
 !--------------------------------------------------------------------------------------------------
-subroutine results_mapping_constituent(phaseAt,memberAt,label)
+subroutine results_mapping_constituent(phaseAt,memberAtLocal,label)
     
   integer,          dimension(:,:),   intent(in) :: phaseAt                                         !< phase section at (constituent,element)
-  integer,          dimension(:,:,:), intent(in) :: memberAt                                        !< phase member at (constituent,IP,element)
+  integer,                   dimension(:,:,:), intent(in) :: memberAtLocal                          !< phase member at (constituent,IP,element)
-  character(len=*), dimension(:),     intent(in) :: label                                           !< label of each phase section
+  character(len=pStringLen), dimension(:),     intent(in) :: label                                  !< label of each phase section
   
-  integer, dimension(size(memberAt,1),size(memberAt,2),size(memberAt,3)) :: &
+  integer, dimension(size(memberAtLocal,1),size(memberAtLocal,2),size(memberAtLocal,3)) :: &
-    phaseAt_perIP, &
+    phaseAtMaterialpoint, &
-    memberAt_total
+    memberAtGlobal
   integer, dimension(size(label),0:worldsize-1) :: memberOffset                                     !< offset in member counting per process
   integer, dimension(0:worldsize-1)             :: writeSize                                        !< amount of data written per process
   integer(HSIZE_T), dimension(2) :: &
@@ -543,10 +543,10 @@ subroutine results_mapping_constituent(phaseAt,memberAt,label)
   call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, ierr)
   memberOffset = 0
   do i=1, size(label)
-    memberOffset(i,worldrank) = count(phaseAt == i)*size(memberAt,2)                                ! number of points/instance of this process
+    memberOffset(i,worldrank) = count(phaseAt == i)*size(memberAtLocal,2)                                ! number of points/instance of this process
   enddo
   writeSize = 0
-  writeSize(worldrank) = size(memberAt(1,:,:))                                                      ! total number of points by this process
+  writeSize(worldrank) = size(memberAtLocal(1,:,:))                                                      ! total number of points by this process
 
 !--------------------------------------------------------------------------------------------------
 ! MPI settings and communication
@@ -578,14 +578,14 @@ subroutine results_mapping_constituent(phaseAt,memberAt,label)
 
 !---------------------------------------------------------------------------------------------------
 ! expand phaseAt to consider IPs (is not stored per IP)
-  do i = 1, size(phaseAt_perIP,2)
+  do i = 1, size(phaseAtMaterialpoint,2)
-    phaseAt_perIP(:,i,:) = phaseAt
+    phaseAtMaterialpoint(:,i,:) = phaseAt
   enddo
   
 !---------------------------------------------------------------------------------------------------
 ! renumber member from my process to all processes
   do i = 1, size(label)
-    where(phaseAt_perIP == i) memberAt_total = memberAt + sum(memberOffset(i,0:worldrank-1)) -1     ! convert to 0-based
+    where(phaseAtMaterialpoint == i) memberAtGlobal = memberAtLocal + sum(memberOffset(i,0:worldrank-1)) -1     ! convert to 0-based
   enddo
 
 !--------------------------------------------------------------------------------------------------
@@ -596,10 +596,10 @@ subroutine results_mapping_constituent(phaseAt,memberAt,label)
   call h5dcreate_f(loc_id, 'constituent', dtype_id, filespace_id, dset_id, ierr)
   if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dcreate_f')
   
-  call h5dwrite_f(dset_id, name_id, reshape(label(pack(phaseAt_perIP,.true.)),myShape), &
+  call h5dwrite_f(dset_id, name_id, reshape(label(pack(phaseAtMaterialpoint,.true.)),myShape), &
                   myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
   if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dwrite_f/name_id')
-  call h5dwrite_f(dset_id, position_id, reshape(pack(memberAt_total,.true.),myShape), &
+  call h5dwrite_f(dset_id, position_id, reshape(pack(memberAtGlobal,.true.),myShape), &
                   myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
   if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dwrite_f/position_id')
 
@@ -620,15 +620,15 @@ end subroutine results_mapping_constituent
 !--------------------------------------------------------------------------------------------------
 !> @brief adds the unique mapping from spatial position and constituent ID to results
 !--------------------------------------------------------------------------------------------------
-subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
+subroutine results_mapping_materialpoint(homogenizationAt,memberAtLocal,label)
     
   integer,          dimension(:),   intent(in) :: homogenizationAt                                  !< homogenization section at (element)
-  integer,          dimension(:,:), intent(in) :: memberAt                                          !< homogenization member at (IP,element)
+  integer,                   dimension(:,:), intent(in) :: memberAtLocal                            !< homogenization member at (IP,element)
-  character(len=*), dimension(:),   intent(in) :: label                                             !< label of each homogenization section
+  character(len=pStringLen), dimension(:),   intent(in) :: label                                    !< label of each homogenization section
   
-  integer, dimension(size(memberAt,1),size(memberAt,2)) :: &
+  integer, dimension(size(memberAtLocal,1),size(memberAtLocal,2)) :: &
-    homogenizationAt_perIP, &
+    homogenizationAtMaterialpoint, &
-    memberAt_total
+    memberAtGlobal
   integer, dimension(size(label),0:worldsize-1) :: memberOffset                                     !< offset in member counting per process
   integer, dimension(0:worldsize-1)             :: writeSize                                        !< amount of data written per process
   integer(HSIZE_T), dimension(1) :: &
@@ -678,10 +678,10 @@ subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
   call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, ierr)
   memberOffset = 0
   do i=1, size(label)
-    memberOffset(i,worldrank) = count(homogenizationAt == i)*size(memberAt,1)                       ! number of points/instance of this process
+    memberOffset(i,worldrank) = count(homogenizationAt == i)*size(memberAtLocal,1)                       ! number of points/instance of this process
   enddo
   writeSize = 0
-  writeSize(worldrank) = size(memberAt)                                                             ! total number of points by this process
+  writeSize(worldrank) = size(memberAtLocal)                                                             ! total number of points by this process
 
 !--------------------------------------------------------------------------------------------------
 ! MPI settings and communication
@@ -713,14 +713,14 @@ subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
 
 !---------------------------------------------------------------------------------------------------
 ! expand phaseAt to consider IPs (is not stored per IP)
-  do i = 1, size(homogenizationAt_perIP,1)
+  do i = 1, size(homogenizationAtMaterialpoint,1)
-    homogenizationAt_perIP(i,:) = homogenizationAt
+    homogenizationAtMaterialpoint(i,:) = homogenizationAt
   enddo
   
 !---------------------------------------------------------------------------------------------------
 ! renumber member from my process to all processes
   do i = 1, size(label)
-    where(homogenizationAt_perIP == i) memberAt_total = memberAt + sum(memberOffset(i,0:worldrank-1)) - 1  ! convert to 0-based
+    where(homogenizationAtMaterialpoint == i) memberAtGlobal = memberAtLocal + sum(memberOffset(i,0:worldrank-1)) - 1  ! convert to 0-based
   enddo
 
 !--------------------------------------------------------------------------------------------------
@@ -731,10 +731,10 @@ subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
   call h5dcreate_f(loc_id, 'materialpoint', dtype_id, filespace_id, dset_id, ierr)
   if (ierr < 0) call IO_error(1,ext_msg='results_mapping_materialpoint: h5dcreate_f')
   
-  call h5dwrite_f(dset_id, name_id, reshape(label(pack(homogenizationAt_perIP,.true.)),myShape), &
+  call h5dwrite_f(dset_id, name_id, reshape(label(pack(homogenizationAtMaterialpoint,.true.)),myShape), &
                   myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
   if (ierr < 0) call IO_error(1,ext_msg='results_mapping_materialpoint: h5dwrite_f/name_id')
-  call h5dwrite_f(dset_id, position_id, reshape(pack(memberAt_total,.true.),myShape), &
+  call h5dwrite_f(dset_id, position_id, reshape(pack(memberAtGlobal,.true.),myShape), &
                   myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
   if (ierr < 0) call IO_error(1,ext_msg='results_mapping_materialpoint: h5dwrite_f/position_id')
 

src/thermal_adiabatic.f90

@@ -16,14 +16,9 @@ module thermal_adiabatic
   implicit none
   private
 
-  enum, bind(c) 
-    enumerator :: undefined_ID, &
-                  temperature_ID
-  end enum
-  
   type :: tParameters
-    integer(kind(undefined_ID)), dimension(:), allocatable :: &
+    character(len=pStringLen), allocatable, dimension(:) :: &
-      outputID
+      output
   end type tParameters
   
   type(tparameters),             dimension(:), allocatable :: &
@@ -46,10 +41,9 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine thermal_adiabatic_init
  
-  integer :: maxNinstance,o,h,NofMyHomog   
+  integer :: maxNinstance,h,NofMyHomog   
-  character(len=pStringLen), dimension(:), allocatable :: outputs
  
-  write(6,'(/,a)')   ' <<<+-  thermal_'//THERMAL_ADIABATIC_label//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  thermal_'//THERMAL_ADIABATIC_label//' init  -+>>>'; flush(6)
   
   maxNinstance = count(thermal_type == THERMAL_adiabatic_ID)
   if (maxNinstance == 0) return
@@ -60,15 +54,7 @@ subroutine thermal_adiabatic_init
     if (thermal_type(h) /= THERMAL_adiabatic_ID) cycle
     associate(prm => param(thermal_typeInstance(h)),config => config_homogenization(h))
               
-    outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+    prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
-    allocate(prm%outputID(0))
-
-    do o=1, size(outputs)
-      select case(outputs(o))
-        case('temperature')
-          prm%outputID = [prm%outputID, temperature_ID]
-      end select
-    enddo
 
     NofMyHomog=count(material_homogenizationAt==h)
     thermalState(h)%sizeState = 1
@@ -76,7 +62,6 @@ subroutine thermal_adiabatic_init
     allocate(thermalState(h)%subState0(1,NofMyHomog), source=thermal_initialT(h))
     allocate(thermalState(h)%state    (1,NofMyHomog), source=thermal_initialT(h))
  
-    nullify(thermalMapping(h)%p)
     thermalMapping(h)%p => material_homogenizationMemberAt
     deallocate(temperature(h)%p)
     temperature(h)%p => thermalState(h)%state(1,:)
@@ -246,14 +231,13 @@ subroutine thermal_adiabatic_results(homog,group)
 
   integer,          intent(in) :: homog
   character(len=*), intent(in) :: group
+
   integer :: o
   
   associate(prm => param(damage_typeInstance(homog)))
-
+  outputsLoop: do o = 1,size(prm%output)
-  outputsLoop: do o = 1,size(prm%outputID)
+    select case(trim(prm%output(o)))
-    select case(prm%outputID(o))
+      case('temperature')                                                                           ! ToDo: should be 'T'
-    
-      case (temperature_ID)
         call results_writeDataset(group,temperature(homog)%p,'T',&
                                   'temperature','K')
     end select

src/thermal_conduction.f90

@@ -15,15 +15,9 @@ module thermal_conduction
   implicit none
   private
 
-  enum, bind(c) 
-    enumerator :: &
-      undefined_ID, &
-      temperature_ID
-  end enum
-  
   type :: tParameters
-    integer(kind(undefined_ID)), dimension(:), allocatable :: &
+    character(len=pStringLen), allocatable, dimension(:) :: &
-      outputID
+      output
   end type tParameters
   
   type(tparameters),             dimension(:), allocatable :: &
@@ -48,10 +42,9 @@ contains
 subroutine thermal_conduction_init
 
   
-  integer :: maxNinstance,o,NofMyHomog,h
+  integer :: maxNinstance,NofMyHomog,h
-  character(len=pStringLen), dimension(:), allocatable :: outputs
  
-  write(6,'(/,a)')   ' <<<+-  thermal_'//THERMAL_CONDUCTION_label//' init  -+>>>'; flush(6)
+  write(6,'(/,a)') ' <<<+-  thermal_'//THERMAL_CONDUCTION_label//' init  -+>>>'; flush(6)
   
   maxNinstance = count(thermal_type == THERMAL_conduction_ID)
   if (maxNinstance == 0) return
@@ -62,15 +55,7 @@ subroutine thermal_conduction_init
     if (thermal_type(h) /= THERMAL_conduction_ID) cycle
     associate(prm => param(thermal_typeInstance(h)),config => config_homogenization(h))
               
-    outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
+    prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
-    allocate(prm%outputID(0))
-
-    do o=1, size(outputs)
-      select case(outputs(o))
-        case('temperature')
-          prm%outputID = [prm%outputID, temperature_ID]
-      end select
-    enddo
   
     NofMyHomog=count(material_homogenizationAt==h)
     thermalState(h)%sizeState = 0
@@ -78,7 +63,6 @@ subroutine thermal_conduction_init
     allocate(thermalState(h)%subState0(0,NofMyHomog))
     allocate(thermalState(h)%state    (0,NofMyHomog))
  
-    nullify(thermalMapping(h)%p)
     thermalMapping(h)%p => material_homogenizationMemberAt
     deallocate(temperature    (h)%p)
     allocate  (temperature    (h)%p(NofMyHomog), source=thermal_initialT(h))
@@ -259,14 +243,13 @@ subroutine thermal_conduction_results(homog,group)
 
   integer,          intent(in) :: homog
   character(len=*), intent(in) :: group
+
   integer :: o
   
   associate(prm => param(damage_typeInstance(homog)))
-
+  outputsLoop: do o = 1,size(prm%output)
-  outputsLoop: do o = 1,size(prm%outputID)
+    select case(trim(prm%output(o)))
-    select case(prm%outputID(o))
+      case('temperature')                                                                           ! ToDo: should be 'T'
-    
-      case (temperature_ID)
         call results_writeDataset(group,temperature(homog)%p,'T',&
                                   'temperature','K')
     end select