Merge remote-tracking branch 'origin/development' into internal-restructure

PRIVATE

@@ -1 +1 @@
-Subproject commit 0289c1bbfec1a1aef77a8cbaeed134035549e738
+Subproject commit 13dfa0ee9d702782f0b7999f3f7fb2384f58d768

VERSION

@@ -1 +1 @@
-v3.0.0-alpha2-534-g1d6234181
+v3.0.0-alpha2-602-ge2d4ab427

examples/ConfigFiles/Microstructure_DP_Steel.config

@@ -1,4 +0,0 @@
-[DP_Steel]
-crystallite 1
-(constituent)	phase	1	texture	1 fraction	0.82
-(constituent)	phase	2	texture	2	fraction	0.18 

examples/ConfigFiles/Phase_Dislotwin_TWIP-Steel-FeMnC.config

@@ -1,64 +0,0 @@
-[TWIP_Steel_FeMnC]
-
-elasticity          hooke
-plasticity          dislotwin
-
-(output)           rho_mob
-(output)           rho_dip
-(output)           gamma_sl
-(output)           lambda_sl
-(output)           tau_pass
-(output)           f_tw
-(output)           lambda_tw
-(output)           tau_hat_tw
-(output)           f_tr
-
-
-### Material parameters ###
-lattice_structure	fcc
-C11                   175.0e9       # From Music et al. Applied Physics Letters 91, 191904 (2007)
-C12                   115.0e9
-C44                   135.0e9
-grainsize             2.0e-5        # Average grain size [m]
-SolidSolutionStrength 1.5e8         # Strength due to elements in solid solution
-
-### Dislocation glide parameters ###
-Nslip               12
-slipburgers         2.56e-10        # Burgers vector of slip system [m]
-rhoedgedip0         1.0             # Initial dislocation density [m/m**3]
-rhoedge0            1.0e12          # Initial dislocation density [m/m**3]
-v0                  1.0e-4          # Initial glide velocity [m/s]
-Qedge               3.7e-19         # Activation energy for dislocation glide [J]
-p_slip              1.0             # p-exponent in glide velocity
-q_slip              1.0             # q-exponent in glide velocity
-
-# hardening of glide
-CLambdaSlip         10.0            # Adj. parameter controlling dislocation mean free path
-D0                  4.0e-5          # Vacancy diffusion prefactor [m**2/s]
-Qsd                 4.5e-19         # Activation energy for climb [J]
-Catomicvolume       1.0             # Adj. parameter controlling the atomic volume [in b^3]
-Cedgedipmindistance 1.0             # Adj. parameter controlling the minimum dipole distance [in b]
-interactionSlipSlip 0.122 0.122 0.625 0.07 0.137 0.122 # Interaction coefficients (Kubin et al. 2008)
-
-### Shearband parameters ###
-shearbandresistance 180e6
-shearbandvelocity   0e-4            # set to zero to turn shear banding of
-QedgePerSbSystem    3.7e-19         # Activation energy for shear banding [J]
-p_shearband         1.0             # p-exponent in glide velocity
-q_shearband         1.0             # q-exponent in glide velocity
-
-### Twinning parameters ###
-Ntwin               12
-twinburgers         1.47e-10        # Burgers vector of twin system [m]
-twinsize            5.0e-8          # Twin stack mean thickness [m]	
-L0_twin             442.0           # Length of twin nuclei in Burgers vectors
-maxtwinfraction     1.0             # Maximum admissible twin volume fraction
-xc_twin             1.0e-9          # critical distance for formation of twin nucleus
-VcrossSlip          1.67e-29        # cross slip volume
-r_twin              10.0            # r-exponent in twin formation probability
-Cmfptwin            1.0             # Adj. parameter controlling twin mean free path
-Cthresholdtwin      1.0             # Adj. parameter controlling twin threshold stress
-interactionSlipTwin 0.0 1.0 1.0     # Dislocation-Twin interaction coefficients
-interactionTwinTwin 0.0 1.0         # Twin-Twin interaction coefficients
-SFE_0K              -0.0396         # stacking fault energy at zero K; TWIP steel: -0.0526; Cu: -0.0396
-dSFE_dT             0.0002          # temperature dependance of stacking fault energy

examples/ConfigFiles/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml

@@ -0,0 +1,41 @@
+TWIP_Steel_FeMnC:
+  lattice: cF
+  mechanics:
+    elasticity: {type: hooke, C_11: 175.0e9, C_12: 115.0e9, C_44: 135.0e9}
+    plasticity:
+      type: dislotwin
+      output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, tau_hat_tw, f_tr]
+      D: 2.0e-5
+      N_sl: [12]
+      b_sl: [2.56e-10]
+      rho_mob_0: [1.0e12]
+      rho_dip_0: [1.0]
+      v_0: [1.0e4]
+      Q_s: [3.7e-19]
+      p_sl: [1.0]
+      q_sl: [1.0]
+      tau_0: [1.5e8]
+      i_sl: [10.0]                 # Adj. parameter controlling dislocation mean free path
+      D_0: 4.0e-5                  # Vacancy diffusion prefactor  / m^2/s
+      D_a: 1.0                     # minimum dipole distance / b
+      Q_cl: 4.5e-19                # Activation energy for climb / J
+      h_sl_sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.122]  # Interaction coefficients (Kubin et al. 2008)
+# shear band parameters
+      xi_sb: 180.0e6
+      Q_sb: 3.7e-19
+      p_sb: 1.0
+      q_sb: 1.0
+      v_sb: 0.0                    # set to 0, to turn it off
+# twinning parameters
+      N_tw: [12]
+      b_tw: [1.47e-10]             # Burgers vector length of twin system / b
+      t_tw: [5.0e-8]               # Twin stack mean thickness / m
+      L_tw: 442.0                  # Length of twin nuclei / b
+      x_c_tw: 1.0e-9               # critical distance for formation of twin nucleus / m
+      V_cs:  1.67e-29              # cross slip volume / m^3
+      p_tw: [10.0]                 # r-exponent in twin formation probability
+      i_tw: 1.0                    # Adj. parameter controlling twin mean free path
+      h_sl_tw: [0.0, 1.0, 1.0]     # dislocation-twin interaction coefficients
+      h_tw_tw: [0.0, 1.0]          # twin-twin interaction coefficients
+      Gamma_sf_0K: -0.0396         # stacking fault energy / J/m^2 at zero K; TWIP steel: -0.0526; Cu: -0.0396
+      dGamma_sf_dT: 0.0002         # temperature dependence / J/(m^2 K) of stacking fault energy

examples/ConfigFiles/Phase_Dislotwin_Tungsten.config

@@ -1,36 +0,0 @@
-[Tungsten]
-
-elasticity          hooke
-plasticity          dislotwin
-
-### Material parameters ###
-lattice_structure     bcc
-C11                   523.0e9       # From Marinica et al. Journal of Physics: Condensed Matter(2013)
-C12                   202.0e9
-C44                   161.0e9
-
-grainsize             2.0e-5        # Average grain size [m]
-SolidSolutionStrength 1.5e8         # Strength due to elements in solid solution
-
-### Dislocation glide parameters ###
-#per family
-Nslip               12 
-slipburgers         2.72e-10        # Burgers vector of slip system [m]
-rhoedge0            1.0e12          # Initial edge dislocation density [m/m**3]
-rhoedgedip0         1.0             # Initial edged dipole dislocation density [m/m**3]
-v0                  1.0e-4          # Initial glide velocity [m/s]
-Qedge               2.725e-19       # Activation energy for dislocation glide [J]
-p_slip              0.78            # p-exponent in glide velocity
-q_slip              1.58            # q-exponent in glide velocity
-tau_peierls         2.03e9          # peierls stress (for bcc)
-dipoleformationfactor 0             # to have hardening due to dipole formation off
-
-#hardening
-CLambdaSlip         10.0            # Adj. parameter controlling dislocation mean free path
-D0                  4.0e-5          # Vacancy diffusion prefactor [m**2/s]
-Qsd                 4.5e-19         # Activation energy for climb [J]
-Catomicvolume       1.0             # Adj. parameter controlling the atomic volume [in b]
-Cedgedipmindistance 1.0             # Adj. parameter controlling the minimum dipole distance [in b]
-interaction_slipslip    1 1 1.4 1.4 1.4 1.4
-
-

examples/ConfigFiles/Phase_Dislotwin_Tungsten.yaml

@@ -0,0 +1,21 @@
+Tungsten:
+  lattice: cI
+  mechanics:
+    elasticity: {type: hooke, C_11: 523.0e9, C_12: 202.0e9, C_44: 161.0e9} # Marinica et al. Journal of Physics: Condensed Matter(2013)
+    plasticity:
+      type: dislotwin
+      D: 2.0e-5              # Average grain size / m
+      N_sl: [12]
+      b_sl: [2.72e-10]       # Burgers vector length of slip families / m
+      rho_mob_0: [1.0e12]
+      rho_dip_0: [1.0]
+      v_0: [1.0e4]           # Initial glide velocity / m/s
+      Q_s: [2.725e-19]       # Activation energy for dislocation glide / J
+      p_sl: [0.78]           # p-exponent in glide velocity
+      q_sl: [1.58]           # q-exponent in glide velocity
+      tau_0: [1.5e8]         # solid solution strength / Pa
+      i_sl: [10.0]           # Adj. parameter controlling dislocation mean free path
+      D_0: 4.0e-5            # Vacancy diffusion prefactor / m^2/s
+      D_a: 1.0               # minimum dipole distance / b
+      Q_cl: 4.5e-19          # Activation energy for climb / J
+      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]

examples/ConfigFiles/Phase_Hydrogen.config

@@ -1,3 +0,0 @@
-hydrogenflux_diffusion11        1.0
-hydrogenflux_mobility11         1.0
-hydrogenVolume                  1e-28

examples/ConfigFiles/Phase_Phenopowerlaw_cpTi.yaml

@@ -1,13 +1,14 @@
 # M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
 # C. Zambaldi, "Orientation informed nanoindentation of a-titanium: Indentation pileup in hexagonal metals deforming by prismatic slip", J. Mater. Res., Vol. 27, No. 1, Jan 14, 2012
-Ti-alpha:
+# Better use values from L. Wang, Z. Zheng, H. Phukan, P. Kenesei, J.-S. Park, J. Lind, R.M. Suter, T.R. Bieler, Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy, Acta Mater 2017
+cpTi:
   lattice: hP
   c/a: 1.587
   mechanics:
     output: [F, P, F_e, F_p, L_p, O]
     elasticity: {C_11: 160.0e9, C_12: 90.0e9, C_13: 66.0e9, C_33: 181.7e9, C_44: 46.5e9, type: hooke}
     plasticity:
-      N_sl: [3, 3, 0, 0, 12]
+      N_sl: [3, 3, 0, 6, 12]
       a_sl: 2.0
       dot_gamma_0_sl: 0.001
       h_0_sl_sl: 200e6
@@ -15,5 +16,5 @@ Ti-alpha:
       n_sl: 20
       output: [gamma_sl]
       type: phenopowerlaw
-      xi_0_sl: [349e6, 150e6, 0, 0, 1107e6]
+      xi_0_sl: [0.15e9, 0.09e9, 0, 0.20e9, 0.25e9]
-      xi_inf_sl: [568e6, 1502e6, 0, 0, 3420e6]
+      xi_inf_sl: [0.24e9, 0.5e9, 0, 0.6e9, 0.8e9]

python/damask/_config.py

@@ -1,5 +1,6 @@
 import copy
 from io import StringIO
+from collections.abc import Iterable
 import abc
 
 import numpy as np
@@ -44,6 +45,42 @@ class Config(dict):
     copy = __copy__
 
 
+    def __or__(self,other):
+        """
+        Update configuration with contents of other.
+
+        Parameters
+        ----------
+        other : damask.Config or dict
+            Key-value pairs that update self.
+
+        """
+        duplicate = self.copy()
+        duplicate.update(other)
+        return duplicate
+
+
+    def __ior__(self,other):
+        """Update configuration with contents of other."""
+        return self.__or__(other)
+
+
+    def delete(self,keys):
+        """
+        Remove configuration keys.
+
+        Parameters
+        ----------
+        keys : iterable or scalar
+            Label of the key(s) to remove.
+
+        """
+        duplicate = self.copy()
+        for k in keys if isinstance(keys, Iterable) and not isinstance(keys, str) else [keys]:
+            del duplicate[k]
+        return duplicate
+
+
     @classmethod
     def load(cls,fname):
         """
@@ -99,30 +136,6 @@ class Config(dict):
             fhandle.write(yaml.dump(self,Dumper=NiceDumper,**kwargs))
 
 
-    def add(self,d):
-        """
-        Add dictionary.
-
-        d : dict
-            Dictionary to append.
-        """
-        duplicate = self.copy()
-        duplicate.update(d)
-        return duplicate
-
-
-    def delete(self,key):
-        """
-        Delete item.
-
-        key : str or scalar
-            Label of the key to remove.
-        """
-        duplicate = self.copy()
-        del duplicate[key]
-        return duplicate
-
-
     @property
     @abc.abstractmethod
     def is_complete(self):

python/damask/_result.py

@@ -371,7 +371,7 @@ class Result:
         with h5py.File(self.fname,'r') as f:
             for dataset in sets:
                 for group in self.groups_with_datasets(dataset):
-                    path = os.path.join(group,dataset)
+                    path = '/'.join([group,dataset])
                     inc,prop,name,cat,item = (path.split('/') + ['']*5)[:5]
                     key = '/'.join([prop,name+tag])
                     if key not in inGeom:
@@ -388,15 +388,15 @@ class Result:
                                    np.nan,
                                    dtype=np.dtype(f[path]))
                     data[inGeom[key]] = (f[path] if len(shape)>1 else np.expand_dims(f[path],1))[inData[key]]
-                    path = (os.path.join(*([prop,name]+([cat] if cat else [])+([item] if item else []))) if split else path)+tag
+                    path = ('/'.join([prop,name]+([cat] if cat else [])+([item] if item else [])) if split else path)+tag
                     if split:
                         try:
-                            tbl[inc].add(path,data)
+                            tbl[inc] = tbl[inc].add(path,data)
                         except KeyError:
                             tbl[inc] = Table(data.reshape(self.N_materialpoints,-1),{path:data.shape[1:]})
                     else:
                         try:
-                            tbl.add(path,data)
+                            tbl = tbl.add(path,data)
                         except AttributeError:
                             tbl = Table(data.reshape(self.N_materialpoints,-1),{path:data.shape[1:]})
 

python/damask/_rotation.py

@@ -475,15 +475,17 @@ class Rotation:
 
         Parameters
         ----------
-        vector : bool, optional
+        compact : bool, optional
-            Return as actual Rodrigues-Frank vector, i.e. axis
+            Return as actual Rodrigues-Frank vector,
-            and angle argument are not separated.
+            i.e. axis and angle argument are not separated.
 
         Returns
         -------
-        rho : numpy.ndarray of shape (...,4) unless vector == True:
+        rho : numpy.ndarray of shape (...,4) containing 
-            numpy.ndarray of shape (...,3)
+            [n_1, n_2, n_3, tan(ω/2)], ǀnǀ = 1 and ω ∈ [0,π]
-            Rodrigues-Frank vector: [n_1, n_2, n_3, tan(ω/2)], ǀnǀ = 1 and ω ∈ [0,π].
+            unless compact == True:
+            numpy.ndarray of shape (...,3) containing 
+            tan(ω/2) [n_1, n_2, n_3], ω ∈ [0,π].
 
         """
         ro = Rotation._qu2ro(self.quaternion)

python/damask/_table.py

@@ -189,6 +189,11 @@ class Table:
         label : str
             Column label.
 
+        Returns
+        -------
+        data : numpy.ndarray
+            Array of column data.
+
         """
         if re.match(r'[0-9]*?_',label):
             idx,key = label.split('_',1)
@@ -212,6 +217,11 @@ class Table:
         info : str, optional
             Human-readable information about the new data.
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         dup._add_comment(label,data.shape[1:],info)
@@ -238,6 +248,11 @@ class Table:
         info : str, optional
             Human-readable information about the modified data.
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         dup._add_comment(label,data.shape[1:],info)
@@ -261,6 +276,11 @@ class Table:
         label : str
             Column label.
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         dup.data.drop(columns=label,inplace=True)
@@ -279,6 +299,11 @@ class Table:
         label_new : str or iterable of str
             New column label(s).
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         columns = dict(zip([old] if isinstance(old,str) else old,
@@ -300,6 +325,11 @@ class Table:
         ascending : bool or list, optional
             Set sort order.
 
+        Returns
+        -------
+        table : Table
+            Updated table.
+
         """
         dup = self.copy()
         dup._label_discrete()
@@ -320,6 +350,11 @@ class Table:
         other : Table
             Table to append.
 
+        Returns
+        -------
+        table : Table
+            Concatenated table.
+
         """
         if self.shapes != other.shapes or not self.data.columns.equals(other.data.columns):
             raise KeyError('Labels or shapes or order do not match')
@@ -340,6 +375,11 @@ class Table:
         other : Table
             Table to join.
 
+        Returns
+        -------
+        table : Table
+            Joined table.
+
         """
         if set(self.shapes) & set(other.shapes) or self.data.shape[0] != other.data.shape[0]:
             raise KeyError('Dublicated keys or row count mismatch')

python/damask/util.py

@@ -133,6 +133,8 @@ def execute(cmd,
     stdout = stdout.decode('utf-8').replace('\x08','')
     stderr = stderr.decode('utf-8').replace('\x08','')
     if process.returncode != 0:
+        print(stdout)
+        print(stderr)
         raise RuntimeError(f"'{cmd}' failed with returncode {process.returncode}")
     return stdout, stderr
 
@@ -193,7 +195,7 @@ def scale_to_coprime(v):
     return m
 
 
-def project_stereographic(vector,normalize=False):
+def project_stereographic(vector,direction='z',normalize=True,keepdims=False):
     """
     Apply stereographic projection to vector.
 
@@ -201,18 +203,37 @@ def project_stereographic(vector,normalize=False):
     ----------
     vector : numpy.ndarray of shape (...,3)
         Vector coordinates to be projected.
+    direction : str
+        Projection direction 'x', 'y', or 'z'.
+        Defaults to 'z'.
     normalize : bool
-        Ensure unit length for vector. Defaults to False.
+        Ensure unit length of input vector. Defaults to True.
+    keepdims : bool
+        Maintain three-dimensional output coordinates.
+        Default two-dimensional output uses right-handed frame spanned by
+        the next and next-next axis relative to the projection direction,
+        e.g. x-y when projecting along z and z-x when projecting along y.
 
     Returns
     -------
-    coordinates : numpy.ndarray of shape (...,2)
+    coordinates : numpy.ndarray of shape (...,2 | 3)
         Projected coordinates.
 
+    Examples
+    --------
+    >>> project_stereographic(np.ones(3))
+        [0.3660254, 0.3660254]
+    >>> project_stereographic(np.ones(3),direction='x',normalize=False,keepdims=True)
+        [0, 0.5, 0.5]
+    >>> project_stereographic([0,1,1],direction='y',normalize=True,keepdims=False)
+        [0.41421356, 0]
+
     """
-    v_ = vector/np.linalg.norm(vector,axis=-1,keepdims=True) if normalize else vector
+    shift = 'zyx'.index(direction)
-    return np.block([v_[...,:2]/(1+np.abs(v_[...,2:3])),
+    v_ = np.roll(vector/np.linalg.norm(vector,axis=-1,keepdims=True) if normalize else vector,
-                     np.zeros_like(v_[...,2:3])])
+                 shift,axis=-1)
+    return np.roll(np.block([v_[...,:2]/(1+np.abs(v_[...,2:3])),np.zeros_like(v_[...,2:3])]),
+                   -shift if keepdims else 0,axis=-1)[...,:3 if keepdims else 2]
 
 
 def execution_stamp(class_name,function_name=None):
@@ -418,7 +439,7 @@ class _ProgressBar:
             bar = '█' * filled_length + '░' * (self.bar_length - filled_length)
             delta_time = datetime.datetime.now() - self.start_time
             remaining_time = (self.total - (iteration+1)) * delta_time / (iteration+1)
-            remaining_time -= datetime.timedelta(microseconds=remaining_time.microseconds)           # remove μs
+            remaining_time -= datetime.timedelta(microseconds=remaining_time.microseconds)          # remove μs
             sys.stderr.write(f'\r{self.prefix} {bar} {fraction:>4.0%} ETA {remaining_time}')
             sys.stderr.flush()
 

python/tests/test_Config.py

@@ -23,8 +23,17 @@ class TestConfig:
             assert Config.load(f) == config
 
     def test_add_remove(self):
+        dummy = {'hello':'world','foo':'bar'}
         config = Config()
-        assert config.add({'hello':'world'}).delete('hello') == config
+        config |= dummy
+        assert config == Config() | dummy
+        config = config.delete(dummy)
+        assert config == Config()
+        assert (config |        dummy ).delete(        'hello'            ) == config | {'foo':'bar'}
+        assert (config |        dummy ).delete([       'hello',  'foo'   ]) == config
+        assert (config | Config(dummy)).delete({       'hello':1,'foo':2 }) == config
+        assert (config | Config(dummy)).delete(Config({'hello':1        })) == config | {'foo':'bar'}
+
 
     def test_repr(self,tmp_path):
         config = Config()

python/tests/test_util.py

@@ -49,17 +49,18 @@ class TestUtil:
         dist_sampled = np.histogram(centers[selected],bins)[0]/N_samples*np.sum(dist)
         assert np.sqrt(((dist - dist_sampled) ** 2).mean()) < .025 and selected.shape[0]==N_samples
 
-    @pytest.mark.parametrize('point,normalize,answer',
+    @pytest.mark.parametrize('point,direction,normalize,keepdims,answer',
                              [
-                              ([1,0,0],False,[1,0,0]),
+                              ([1,0,0],'z',False,True, [1,0,0]),
-                              ([1,0,0],True, [1,0,0]),
+                              ([1,0,0],'z',True, False,[1,0]),
-                              ([0,1,1],False,[0,0.5,0]),
+                              ([0,1,1],'z',False,True, [0,0.5,0]),
-                              ([0,1,1],True, [0,0.41421356,0]),
+                              ([0,1,1],'y',True, False,[0.41421356,0]),
-                              ([1,1,1],False,[0.5,0.5,0]),
+                              ([1,1,0],'x',False,False,[0.5,0]),
-                              ([1,1,1],True, [0.3660254, 0.3660254, 0]),
+                              ([1,1,1],'y',True, True, [0.3660254, 0,0.3660254]),
                              ])
-    def test_project_stereographic(self,point,normalize,answer):
+    def test_project_stereographic(self,point,direction,normalize,keepdims,answer):
-        assert np.allclose(util.project_stereographic(np.array(point),normalize=normalize),answer)
+        assert np.allclose(util.project_stereographic(np.array(point),direction=direction,
+                                                      normalize=normalize,keepdims=keepdims),answer)
 
     @pytest.mark.parametrize('fro,to,mode,answer',
                              [

src/CPFEM.f90

@@ -178,11 +178,11 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
 
   if (iand(mode, CPFEM_AGERESULTS) /= 0_pInt) call CPFEM_forward
 
-    chosenThermal1: select case (thermal_type(material_homogenizationAt(elCP)))
+    !chosenThermal1: select case (thermal_type(material_homogenizationAt(elCP)))
-      !case (THERMAL_conduction_ID) chosenThermal1
+    !  case (THERMAL_conduction_ID) chosenThermal1
-      !  temperature(material_homogenizationAt(elCP))%p(material_homogenizationMemberAt(ip,elCP)) = &
+    !    temperature(material_homogenizationAt(elCP))%p(material_homogenizationMemberAt(ip,elCP)) = &
-      !    temperature_inp
+    !      temperature_inp
-    end select chosenThermal1
+    !end select chosenThermal1
     homogenization_F0(1:3,1:3,ma) = ffn
     homogenization_F(1:3,1:3,ma) = ffn1
 

src/YAML_types.f90

@@ -72,7 +72,7 @@ module YAML_types
       getKey                      => tNode_getKey_byIndex
     procedure :: &
       contains                    => tNode_contains
- 
+
     generic :: &
       get           => tNode_get_byIndex, &
                        tNode_get_byKey
@@ -157,7 +157,7 @@ module YAML_types
     emptyDict
   type(tList), target, public :: &
     emptyList
-  
+
   abstract interface
 
     recursive function asFormattedString(self,indent)
@@ -179,7 +179,7 @@ module YAML_types
 
   public :: &
     YAML_types_init, &
-    output_asStrings, &                                        !ToDo: Hack for GNU. Remove later 
+    output_asStrings, &                                        !ToDo: Hack for GNU. Remove later
     assignment(=)
 
 contains
@@ -207,11 +207,11 @@ subroutine selfTest
   select type(s1)
     class is(tScalar)
       s1 = '1'
-      if(s1%asInt() /= 1)              error stop 'tScalar_asInt'
+      if (s1%asInt() /= 1)              error stop 'tScalar_asInt'
-      if(dNeq(s1%asFloat(),1.0_pReal)) error stop 'tScalar_asFloat'
+      if (dNeq(s1%asFloat(),1.0_pReal)) error stop 'tScalar_asFloat'
       s1 = 'true'
-      if(.not. s1%asBool())            error stop 'tScalar_asBool'
+      if (.not. s1%asBool())            error stop 'tScalar_asBool'
-      if(s1%asString() /= 'true')      error stop 'tScalar_asString'
+      if (s1%asString() /= 'true')      error stop 'tScalar_asString'
   end select
 
   block
@@ -232,18 +232,18 @@ subroutine selfTest
         call l1%append(s1)
         call l1%append(s2)
         n => l1
-        if(any(l1%asInts() /= [2,3]))                      error stop 'tList_asInts'
+        if (any(l1%asInts() /= [2,3]))                      error stop 'tList_asInts'
-        if(any(dNeq(l1%asFloats(),[2.0_pReal,3.0_pReal]))) error stop 'tList_asFloats'
+        if (any(dNeq(l1%asFloats(),[2.0_pReal,3.0_pReal]))) error stop 'tList_asFloats'
-        if(n%get_asInt(1) /= 2)                            error stop 'byIndex_asInt'
+        if (n%get_asInt(1) /= 2)                            error stop 'byIndex_asInt'
-        if(dNeq(n%get_asFloat(2),3.0_pReal))               error stop 'byIndex_asFloat'
+        if (dNeq(n%get_asFloat(2),3.0_pReal))               error stop 'byIndex_asFloat'
     endselect
 
     allocate(tList::l2)
     select type(l2)
       class is(tList)
         call l2%append(l1)
-        if(any(l2%get_asInts(1) /= [2,3]))                      error stop 'byIndex_asInts'
+        if (any(l2%get_asInts(1) /= [2,3]))                      error stop 'byIndex_asInts'
-        if(any(dNeq(l2%get_asFloats(1),[2.0_pReal,3.0_pReal]))) error stop 'byIndex_asFloats'
+        if (any(dNeq(l2%get_asFloats(1),[2.0_pReal,3.0_pReal]))) error stop 'byIndex_asFloats'
         n => l2
     end select
     deallocate(n)
@@ -265,10 +265,10 @@ subroutine selfTest
      call l1%append(s2)
      n => l1
 
-     if(any(l1%asBools() .neqv. [.true., .false.])) error stop 'tList_asBools'
+     if (any(l1%asBools() .neqv. [.true., .false.])) error stop 'tList_asBools'
-     if(any(l1%asStrings() /=   ['true ','False'])) error stop 'tList_asStrings'
+     if (any(l1%asStrings() /=   ['true ','False'])) error stop 'tList_asStrings'
-     if(n%get_asBool(2))                            error stop 'byIndex_asBool'
+     if (n%get_asBool(2))                            error stop 'byIndex_asBool'
-     if(n%get_asString(1) /= 'true')                error stop 'byIndex_asString'
+     if (n%get_asString(1) /= 'true')                error stop 'byIndex_asString'
   end block
 
 end subroutine selfTest
@@ -418,7 +418,7 @@ function tNode_get_byIndex(self,i) result(node)
   integer :: j
 
   self_ => self%asList()
-  if(i < 1 .or. i > self_%length) call IO_error(150,ext_msg='tNode_get_byIndex')
+  if (i < 1 .or. i > self_%length) call IO_error(150,ext_msg='tNode_get_byIndex')
 
   j = 1
   item => self_%first
@@ -599,7 +599,7 @@ function tNode_getKey_byIndex(self,i)  result(key)
   dict => self%asDict()
   item => dict%first
   do j = 1, dict%length
-    if(j == i) then
+    if (j == i) then
       key = item%key
       exit
     else
@@ -613,7 +613,7 @@ end function tNode_getKey_byIndex
 !-------------------------------------------------------------------------------------------------
 !> @brief Checks if a given key/item is present in the dict/list
 !-------------------------------------------------------------------------------------------------
-function tNode_contains(self,k)  result(exists)   
+function tNode_contains(self,k)  result(exists)
 
   class(tNode),     intent(in), target  :: self
   character(len=*), intent(in)          :: k
@@ -624,18 +624,18 @@ function tNode_contains(self,k)  result(exists)
   type(tDict), pointer :: dict
 
   exists = .false.
-  if(self%isDict()) then
+  if (self%isDict()) then
     dict => self%asDict()
     do j=1, dict%length
-      if(dict%getKey(j) == k) then
+      if (dict%getKey(j) == k) then
         exists = .true.
         return
       endif
     enddo
-  elseif(self%isList()) then
+  elseif (self%isList()) then
     list => self%asList()
-    do j =1, list%length
+    do j=1, list%length
-      if(list%get_asString(j) == k) then
+      if (list%get_asString(j) == k) then
         exists = .true.
         return
       endif
@@ -663,8 +663,8 @@ function tNode_get_byKey(self,k,defaultVal) result(node)
   logical :: found
 
   found = present(defaultVal)
-  if(found) node => defaultVal
+  if (found) node => defaultVal
-  
+
   self_ => self%asDict()
 
   j = 1
@@ -677,11 +677,11 @@ function tNode_get_byKey(self,k,defaultVal) result(node)
     item => item%next
     j = j + 1
   enddo
-  
+
   if (.not. found) then
     call IO_error(143,ext_msg=k)
   else
-    if(associated(item)) node => item%node
+    if (associated(item)) node => item%node
   endif
 
 end function tNode_get_byKey
@@ -700,11 +700,11 @@ function tNode_get_byKey_asFloat(self,k,defaultVal) result(nodeAsFloat)
   class(tNode),  pointer :: node
   type(tScalar), pointer :: scalar
 
-  if(self%contains(k)) then
+  if (self%contains(k)) then
     node => self%get(k)
     scalar => node%asScalar()
     nodeAsFloat = scalar%asFloat()
-  elseif(present(defaultVal)) then
+  elseif (present(defaultVal)) then
     nodeAsFloat = defaultVal
   else
     call IO_error(143,ext_msg=k)
@@ -726,11 +726,11 @@ function tNode_get_byKey_asInt(self,k,defaultVal) result(nodeAsInt)
   class(tNode),  pointer :: node
   type(tScalar), pointer :: scalar
 
-  if(self%contains(k)) then
+  if (self%contains(k)) then
     node => self%get(k)
     scalar => node%asScalar()
     nodeAsInt = scalar%asInt()
-  elseif(present(defaultVal)) then
+  elseif (present(defaultVal)) then
     nodeAsInt = defaultVal
   else
     call IO_error(143,ext_msg=k)
@@ -752,11 +752,11 @@ function tNode_get_byKey_asBool(self,k,defaultVal) result(nodeAsBool)
   class(tNode),  pointer :: node
   type(tScalar), pointer :: scalar
 
-  if(self%contains(k)) then
+  if (self%contains(k)) then
     node => self%get(k)
     scalar => node%asScalar()
     nodeAsBool = scalar%asBool()
-  elseif(present(defaultVal)) then
+  elseif (present(defaultVal)) then
     nodeAsBool = defaultVal
   else
     call IO_error(143,ext_msg=k)
@@ -778,11 +778,11 @@ function tNode_get_byKey_asString(self,k,defaultVal) result(nodeAsString)
   class(tNode),  pointer :: node
   type(tScalar), pointer :: scalar
 
-  if(self%contains(k)) then
+  if (self%contains(k)) then
     node => self%get(k)
     scalar => node%asScalar()
     nodeAsString = scalar%asString()
-  elseif(present(defaultVal)) then
+  elseif (present(defaultVal)) then
     nodeAsString = defaultVal
   else
     call IO_error(143,ext_msg=k)
@@ -806,18 +806,18 @@ function tNode_get_byKey_asFloats(self,k,defaultVal,requiredSize) result(nodeAsF
   class(tNode), pointer :: node
   type(tList),  pointer :: list
 
-  if(self%contains(k)) then
+  if (self%contains(k)) then
     node => self%get(k)
     list => node%asList()
     nodeAsFloats = list%asFloats()
-  elseif(present(defaultVal)) then
+  elseif (present(defaultVal)) then
     nodeAsFloats = defaultVal
   else
     call IO_error(143,ext_msg=k)
   endif
 
-  if(present(requiredSize)) then
+  if (present(requiredSize)) then
-    if(requiredSize /= size(nodeAsFloats)) call IO_error(146,ext_msg=k)
+    if (requiredSize /= size(nodeAsFloats)) call IO_error(146,ext_msg=k)
   endif
 
 end function tNode_get_byKey_asFloats
@@ -837,18 +837,18 @@ function tNode_get_byKey_asInts(self,k,defaultVal,requiredSize) result(nodeAsInt
   class(tNode), pointer :: node
   type(tList),  pointer :: list
 
-  if(self%contains(k)) then
+  if (self%contains(k)) then
     node => self%get(k)
     list => node%asList()
     nodeAsInts = list%asInts()
-  elseif(present(defaultVal)) then
+  elseif (present(defaultVal)) then
     nodeAsInts = defaultVal
   else
     call IO_error(143,ext_msg=k)
   endif
 
-  if(present(requiredSize)) then
+  if (present(requiredSize)) then
-    if(requiredSize /= size(nodeAsInts)) call IO_error(146,ext_msg=k)
+    if (requiredSize /= size(nodeAsInts)) call IO_error(146,ext_msg=k)
   endif
 
 end function tNode_get_byKey_asInts
@@ -867,11 +867,11 @@ function tNode_get_byKey_asBools(self,k,defaultVal) result(nodeAsBools)
   class(tNode), pointer :: node
   type(tList),  pointer :: list
 
-  if(self%contains(k)) then
+  if (self%contains(k)) then
     node => self%get(k)
     list => node%asList()
     nodeAsBools = list%asBools()
-  elseif(present(defaultVal)) then
+  elseif (present(defaultVal)) then
     nodeAsBools = defaultVal
   else
     call IO_error(143,ext_msg=k)
@@ -893,11 +893,11 @@ function tNode_get_byKey_asStrings(self,k,defaultVal) result(nodeAsStrings)
   class(tNode), pointer :: node
   type(tList),  pointer :: list
 
-  if(self%contains(k)) then
+  if (self%contains(k)) then
     node => self%get(k)
     list => node%asList()
     nodeAsStrings = list%asStrings()
-  elseif(present(defaultVal)) then
+  elseif (present(defaultVal)) then
     nodeAsStrings = defaultVal
   else
     call IO_error(143,ext_msg=k)
@@ -925,7 +925,7 @@ function output_asStrings(self)  result(output)                   !ToDo: SR: Rem
 
 
 end function output_asStrings
- 
+
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Returns the index of a key in a dictionary
@@ -944,7 +944,7 @@ function tNode_get_byKey_asIndex(self,key)  result(keyIndex)
   item => dict%first
   keyIndex = -1
   do i = 1, dict%length
-    if(key == item%key) then
+    if (key == item%key) then
       keyIndex = i
       exit
     else
@@ -952,9 +952,9 @@ function tNode_get_byKey_asIndex(self,key)  result(keyIndex)
     endif
   enddo
 
-  if(keyIndex == -1) call IO_error(140,ext_msg=key)
+  if (keyIndex == -1) call IO_error(140,ext_msg=key)
+
 
- 
 end function tNode_get_byKey_asIndex
 
 
@@ -985,7 +985,7 @@ recursive function tList_asFormattedString(self,indent) result(str)
   integer :: i, indent_
 
   str = ''
-  if(present(indent)) then
+  if (present(indent)) then
     indent_ = indent
   else
     indent_ = 0
@@ -993,7 +993,7 @@ recursive function tList_asFormattedString(self,indent) result(str)
 
   item => self%first
   do i = 1, self%length
-    if(i /= 1) str = str//repeat(' ',indent_)
+    if (i /= 1) str = str//repeat(' ',indent_)
     str = str//'- '//item%node%asFormattedString(indent_+2)
     item => item%next
   end do
@@ -1014,7 +1014,7 @@ recursive function tDict_asFormattedString(self,indent) result(str)
   integer :: i, indent_
 
   str = ''
-  if(present(indent)) then
+  if (present(indent)) then
     indent_ = indent
   else
     indent_ = 0
@@ -1022,7 +1022,7 @@ recursive function tDict_asFormattedString(self,indent) result(str)
 
   item => self%first
   do i = 1, self%length
-    if(i /= 1) str = str//repeat(' ',indent_)
+    if (i /= 1) str = str//repeat(' ',indent_)
     select type(node_1 =>item%node)
       class is(tScalar)
         str = str//trim(item%key)//': '//item%node%asFormattedString(indent_+len_trim(item%key)+2)
@@ -1270,7 +1270,7 @@ recursive subroutine tItem_finalize(self)
   type(tItem),intent(inout) :: self
 
   deallocate(self%node)
-  if(associated(self%next)) deallocate(self%next)
+  if (associated(self%next)) deallocate(self%next)
 
 end subroutine tItem_finalize
 

src/grid/DAMASK_grid.f90

@@ -37,9 +37,10 @@ program DAMASK_grid
                                 f_out, &                                                            !< frequency of result writes
                                 f_restart                                                           !< frequency of restart writes
     logical ::                  estimate_rate                                                       !< follow trajectory of former loadcase
-    integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
   end type tLoadCase
 
+  integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
+
 !--------------------------------------------------------------------------------------------------
 ! variables related to information from load case and geom file
   real(pReal), dimension(9) :: temp_valueVector                                                     !< temporarily from loadcase file when reading in tensors (initialize to 0.0)
@@ -53,6 +54,7 @@ program DAMASK_grid
   integer, parameter :: &
     subStepFactor = 2                                                                               !< for each substep, divide the last time increment by 2.0
   real(pReal) :: &
+    T_0 = 300.0_pReal, &
     time = 0.0_pReal, &                                                                             !< elapsed time
     time0 = 0.0_pReal, &                                                                            !< begin of interval
     timeinc = 1.0_pReal, &                                                                          !< current time interval
@@ -78,8 +80,7 @@ program DAMASK_grid
     maxCutBack, &                                                                                   !< max number of cut backs
     stagItMax                                                                                       !< max number of field level staggered iterations
   character(len=pStringLen) :: &
-    incInfo, &
+    incInfo
-    loadcase_string
 
   type(tLoadCase), allocatable, dimension(:) :: loadCases                                           !< array of all load cases
   type(tSolutionState), allocatable, dimension(:) :: solres
@@ -98,10 +99,13 @@ program DAMASK_grid
     quit
   class (tNode), pointer :: &
     num_grid, &
-    debug_grid, &                                                                                   ! pointer to grid debug options
     config_load, &
     load_steps, &
     load_step, &
+    solver, &
+    initial_conditions, &
+    ic_thermal, &
+    thermal, &
     step_bc, &
     step_mech, &
     step_discretization, &
@@ -112,17 +116,11 @@ program DAMASK_grid
 ! init DAMASK (all modules)
 
   call CPFEM_initAll
-  print'(/,a)',   ' <<<+-  DAMASK_spectral init  -+>>>'; flush(IO_STDOUT)
+  print'(/,a)',   ' <<<+-  DAMASK_grid init  -+>>>'; flush(IO_STDOUT)
 
   print*, 'Shanthraj et al., Handbook of Mechanics of Materials, 2019'
   print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
 
-!--------------------------------------------------------------------------------------------------
-! initialize field solver information
-  nActiveFields = 1
-  if (any(thermal_type  == THERMAL_conduction_ID  )) nActiveFields = nActiveFields + 1
-  if (any(damage_type   == DAMAGE_nonlocal_ID     )) nActiveFields = nActiveFields + 1
-  allocate(solres(nActiveFields))
 
 !-------------------------------------------------------------------------------------------------
 ! reading field paramters from numerics file and do sanity checks
@@ -133,19 +131,22 @@ program DAMASK_grid
   if (stagItMax < 0)    call IO_error(301,ext_msg='maxStaggeredIter')
   if (maxCutBack < 0)   call IO_error(301,ext_msg='maxCutBack')
 
+  config_load => YAML_parse_file(trim(interface_loadFile))
+  solver => config_load%get('solver')
+
 !--------------------------------------------------------------------------------------------------
 ! assign mechanics solver depending on selected type
 
-  debug_grid => config_debug%get('grid',defaultVal=emptyList)
+  nActiveFields = 1
-  select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic')))
+  select case (solver%get_asString('mechanical'))
-    case ('Basic')
+    case ('spectral_basic')
       mechanical_init         => grid_mechanical_spectral_basic_init
       mechanical_forward      => grid_mechanical_spectral_basic_forward
       mechanical_solution     => grid_mechanical_spectral_basic_solution
       mechanical_updateCoords => grid_mechanical_spectral_basic_updateCoords
       mechanical_restartWrite => grid_mechanical_spectral_basic_restartWrite
 
-    case ('Polarisation')
+    case ('spectral_polarization')
       mechanical_init         => grid_mechanical_spectral_polarisation_init
       mechanical_forward      => grid_mechanical_spectral_polarisation_forward
       mechanical_solution     => grid_mechanical_spectral_polarisation_solution
@@ -160,32 +161,36 @@ program DAMASK_grid
       mechanical_restartWrite => grid_mechanical_FEM_restartWrite
 
     case default
-      call IO_error(error_ID = 891, ext_msg = trim(num_grid%get_asString('solver')))
+      call IO_error(error_ID = 891, ext_msg = trim(solver%get_asString('mechanical')))
 
   end select
 
+!--------------------------------------------------------------------------------------------------
+! initialize field solver information
+  if (solver%get_asString('thermal',defaultVal = 'n/a') == 'spectral') nActiveFields = nActiveFields + 1
+  if (solver%get_asString('damage', defaultVal = 'n/a') == 'spectral') nActiveFields = nActiveFields + 1
+
+  allocate(solres(nActiveFields))
+  allocate(    ID(nActiveFields))
+
+  field = 1
+  ID(field) = FIELD_MECH_ID                                                                         ! mechanical active by default
+  thermalActive: if (solver%get_asString('thermal',defaultVal = 'n/a') == 'spectral') then
+    field = field + 1
+    ID(field) = FIELD_THERMAL_ID
+  endif thermalActive
+  damageActive: if (solver%get_asString('damage',defaultVal = 'n/a') == 'spectral') then
+    field = field + 1
+    ID(field) = FIELD_DAMAGE_ID
+  endif damageActive
+
 
 !--------------------------------------------------------------------------------------------------
-! reading information from load case file and to sanity checks
-  config_load => YAML_parse_file(trim(interface_loadFile))
-
   load_steps => config_load%get('loadstep')
   allocate(loadCases(load_steps%length))                                                            ! array of load cases
 
   do l = 1, load_steps%length
 
-    allocate(loadCases(l)%ID(nActiveFields))
-    field = 1
-    loadCases(l)%ID(field) = FIELD_MECH_ID                                                          ! mechanical active by default
-    thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then
-      field = field + 1
-      loadCases(l)%ID(field) = FIELD_THERMAL_ID
-    endif thermalActive
-    damageActive: if (any(damage_type == DAMAGE_nonlocal_ID)) then
-      field = field + 1
-      loadCases(l)%ID(field) = FIELD_DAMAGE_ID
-    endif damageActive
-
     load_step => load_steps%get(l)
     step_bc   => load_step%get('boundary_conditions')
     step_mech => step_bc%get('mechanical')
@@ -220,19 +225,17 @@ program DAMASK_grid
     if (.not. allocated(loadCases(l)%deformation%myType)) call IO_error(error_ID=837,ext_msg = 'L/dot_F/F missing')
 
     step_discretization => load_step%get('discretization')
-    if(.not. step_discretization%contains('t')) call IO_error(error_ID=837,ext_msg = 't missing')
+    if (.not. step_discretization%contains('t')) call IO_error(error_ID=837,ext_msg = 't missing')
-    if(.not. step_discretization%contains('N')) call IO_error(error_ID=837,ext_msg = 'N missing')
+    if (.not. step_discretization%contains('N')) call IO_error(error_ID=837,ext_msg = 'N missing')
     loadCases(l)%t         = step_discretization%get_asFloat('t')
     loadCases(l)%N         = step_discretization%get_asInt  ('N')
     loadCases(l)%r         = step_discretization%get_asFloat('r',         defaultVal= 1.0_pReal)
 
     loadCases(l)%f_restart = load_step%get_asInt('f_restart', defaultVal=huge(0))
     loadCases(l)%f_out     = load_step%get_asInt('f_out',     defaultVal=1)
-    loadCases(l)%estimate_rate = (load_step%get_asBool('estimate_rate',defaultVal=.true.) .and. & 
+    loadCases(l)%estimate_rate = (load_step%get_asBool('estimate_rate',defaultVal=.true.) .and. l>1)
-                                                       merge(.true.,.false.,l > 1))
 
     reportAndCheck: if (worldrank == 0) then
-      write (loadcase_string, '(i0)' ) l
       print'(/,a,i0)', ' load case: ', l
       print*, ' estimate_rate:', loadCases(l)%estimate_rate
       if (loadCases(l)%deformation%myType == 'L') then
@@ -286,13 +289,13 @@ program DAMASK_grid
       else
         print'(a,f0.3)', '  r: ', loadCases(l)%r
       endif
-      print'(a,f0.3)', '  t: ', loadCases(l)%t
+      print'(a,f0.3)',   '  t: ', loadCases(l)%t
-      print'(a,i0)',   '  N: ', loadCases(l)%N
+      print'(a,i0)',     '  N: ', loadCases(l)%N
-      print'(a,i0)',   '  f_out: ', loadCases(l)%f_out
+      print'(a,i0)',     '  f_out: ', loadCases(l)%f_out
       if (loadCases(l)%f_restart < huge(0)) &
-        print'(a,i0)', '  f_restart: ', loadCases(l)%f_restart
+        print'(a,i0)',   '  f_restart: ', loadCases(l)%f_restart
 
-      if (errorID > 0) call IO_error(error_ID = errorID, ext_msg = loadcase_string)                 ! exit with error message
+      if (errorID > 0) call IO_error(error_ID = errorID, el = l)
 
     endif reportAndCheck
   enddo
@@ -301,12 +304,14 @@ program DAMASK_grid
 ! doing initialization depending on active solvers
   call spectral_Utilities_init
   do field = 1, nActiveFields
-    select case (loadCases(1)%ID(field))
+    select case (ID(field))
       case(FIELD_MECH_ID)
         call mechanical_init
 
       case(FIELD_THERMAL_ID)
-        call grid_thermal_spectral_init
+        initial_conditions => config_load%get('initial_conditions',defaultVal=emptyDict)
+        thermal => initial_conditions%get('thermal',defaultVal=emptyDict)
+        call grid_thermal_spectral_init(thermal%get_asFloat('T',defaultVal = T_0))
 
       case(FIELD_DAMAGE_ID)
         call grid_damage_spectral_init
@@ -377,7 +382,7 @@ program DAMASK_grid
 !--------------------------------------------------------------------------------------------------
 ! forward fields
           do field = 1, nActiveFields
-            select case(loadCases(l)%ID(field))
+            select case(ID(field))
               case(FIELD_MECH_ID)
                 call mechanical_forward (&
                         cutBack,guess,timeinc,timeIncOld,remainingLoadCaseTime, &
@@ -397,7 +402,7 @@ program DAMASK_grid
           stagIterate = .true.
           do while (stagIterate)
             do field = 1, nActiveFields
-              select case(loadCases(l)%ID(field))
+              select case(ID(field))
                 case(FIELD_MECH_ID)
                   solres(field) = mechanical_solution(incInfo)
                 case(FIELD_THERMAL_ID)

src/grid/grid_mech_spectral_polarisation.f90

@@ -116,7 +116,7 @@ subroutine grid_mechanical_spectral_polarisation_init
     num_grid, &
     debug_grid
 
-  print'(/,a)', ' <<<+-  grid_mechanical_spectral_polarisation init  -+>>>'; flush(IO_STDOUT)
+  print'(/,a)', ' <<<+-  grid_mechanical_spectral_polarization init  -+>>>'; flush(IO_STDOUT)
 
   print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'

src/grid/grid_thermal_spectral.f90

@@ -61,7 +61,9 @@ contains
 !> @brief allocates all neccessary fields and fills them with data
 ! ToDo: Restart not implemented
 !--------------------------------------------------------------------------------------------------
-subroutine grid_thermal_spectral_init
+subroutine grid_thermal_spectral_init(T_0)
+
+  real(pReal), intent(in) :: T_0
 
   PetscInt, dimension(0:worldsize-1) :: localK
   integer :: i, j, k, ce
@@ -131,9 +133,10 @@ subroutine grid_thermal_spectral_init
   ce = 0
   do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
     ce = ce + 1
-    T_current(i,j,k) = homogenization_thermal_T(ce)
+    T_current(i,j,k) = T_0
     T_lastInc(i,j,k) = T_current(i,j,k)
     T_stagInc(i,j,k) = T_current(i,j,k)
+    call homogenization_thermal_setField(T_0,0.0_pReal,ce)
   enddo; enddo; enddo
   call DMDAVecGetArrayF90(thermal_grid,solution_vec,x_scal,ierr); CHKERRQ(ierr)                     !< get the data out of PETSc to work with
   x_scal(xstart:xend,ystart:yend,zstart:zend) = T_current

src/homogenization.f90

@@ -35,15 +35,11 @@ module homogenization
     homogState, &
     damageState_h
 
-
+  integer(kind(THERMAL_isothermal_ID)),       dimension(:),   allocatable :: &
-  real(pReal), dimension(:), allocatable, public, protected :: &
-    thermal_initialT
-
-  integer(kind(THERMAL_isothermal_ID)),       dimension(:),   allocatable, public, protected :: &
     thermal_type                                                                                    !< thermal transport model
-  integer(kind(DAMAGE_none_ID)),              dimension(:),   allocatable, public, protected :: &
+  integer(kind(DAMAGE_none_ID)),              dimension(:),   allocatable :: &
     damage_type                                                                                     !< nonlocal damage model
-  integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:),   allocatable, public, protected :: &
+  integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:),   allocatable :: &
     homogenization_type                                                                             !< type of each homogenization
 
   type, private :: tNumerics_damage
@@ -95,7 +91,7 @@ module homogenization
       real(pReal), intent(in), dimension(3,3) :: &
         subF
       integer,     intent(in) :: &
-        ce                                                                                        
+        ce
     end subroutine mechanical_partition
 
     module subroutine thermal_partition(ce)
@@ -133,10 +129,8 @@ module homogenization
 
 
     module function thermal_conduction_getConductivity(ce) result(K)
-
       integer, intent(in) :: ce
       real(pReal), dimension(3,3) :: K
-
     end function thermal_conduction_getConductivity
 
     module function thermal_conduction_getSpecificHeat(ce) result(c_P)
@@ -171,13 +165,12 @@ module homogenization
       real(pReal), intent(out) :: Tdot
     end subroutine thermal_conduction_getSource
 
-   module function damage_nonlocal_getMobility(ce) result(M)
+    module function damage_nonlocal_getMobility(ce) result(M)
-    integer, intent(in) :: ce
+      integer, intent(in) :: ce
-    real(pReal) :: M
+      real(pReal) :: M
     end function damage_nonlocal_getMobility
 
     module subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ce)
-
       integer, intent(in) :: ce
       real(pReal),   intent(in) :: &
         phi
@@ -185,21 +178,17 @@ module homogenization
         phiDot, dPhiDot_dPhi
     end subroutine damage_nonlocal_getSourceAndItsTangent
 
-
     module subroutine damage_nonlocal_putNonLocalDamage(phi,ce)
-
       integer, intent(in) :: ce
       real(pReal),   intent(in) :: &
         phi
-
     end subroutine damage_nonlocal_putNonLocalDamage
 
     module subroutine damage_nonlocal_results(ho,group)
-
       integer,          intent(in) :: ho
       character(len=*), intent(in) :: group
-
     end subroutine damage_nonlocal_results
+
   end interface
 
   public ::  &
@@ -242,21 +231,18 @@ subroutine homogenization_init()
 
   allocate(homogState      (size(material_name_homogenization)))
   allocate(damageState_h   (size(material_name_homogenization)))
-  call material_parseHomogenization
+  call material_parseHomogenization()
-
 
   num_homog        => config_numerics%get('homogenization',defaultVal=emptyDict)
   num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict)
 
-  num%nMPstate          = num_homogGeneric%get_asInt  ('nMPstate',     defaultVal=10)
+  num%nMPstate  = num_homogGeneric%get_asInt('nMPstate',defaultVal=10)
-  if (num%nMPstate < 1)                   call IO_error(301,ext_msg='nMPstate')
+  if (num%nMPstate < 1) call IO_error(301,ext_msg='nMPstate')
-
 
   call mechanical_init(num_homog)
   call thermal_init()
   call damage_init()
-
+  call damage_nonlocal_init()
-  call damage_nonlocal_init
 
 
 end subroutine homogenization_init
@@ -326,7 +312,7 @@ subroutine materialpoint_stressAndItsTangent(dt,FEsolving_execIP,FEsolving_execE
   enddo
   !$OMP END DO
 
-  if (.not. terminallyIll ) then
+  if (.not. terminallyIll) then
     !$OMP DO PRIVATE(ho,ph,ce)
     do el = FEsolving_execElem(1),FEsolving_execElem(2)
       if (terminallyIll) continue
@@ -340,9 +326,9 @@ subroutine materialpoint_stressAndItsTangent(dt,FEsolving_execIP,FEsolving_execE
             if (.not. terminallyIll) &                                                           ! so first signals terminally ill...
               print*, ' Integration point ', ip,' at element ', el, ' terminally ill'
             terminallyIll = .true.                                                                  ! ...and kills all others
-         endif
+          endif
-         call thermal_homogenize(ip,el)
         enddo
+        call thermal_homogenize(ip,el)
       enddo
     enddo
     !$OMP END DO
@@ -553,10 +539,9 @@ subroutine material_parseHomogenization
 
   material_homogenization => config_material%get('homogenization')
 
-  allocate(homogenization_type(size(material_name_homogenization)),           source=HOMOGENIZATION_undefined_ID)
+  allocate(homogenization_type(size(material_name_homogenization)), source=HOMOGENIZATION_undefined_ID)
-  allocate(thermal_type(size(material_name_homogenization)),                  source=THERMAL_isothermal_ID)
+  allocate(thermal_type(size(material_name_homogenization)),        source=THERMAL_isothermal_ID)
-  allocate(damage_type (size(material_name_homogenization)),                  source=DAMAGE_none_ID)
+  allocate(damage_type (size(material_name_homogenization)),        source=DAMAGE_none_ID)
-  allocate(thermal_initialT(size(material_name_homogenization)),              source=300.0_pReal)
 
   do h=1, size(material_name_homogenization)
     homog => material_homogenization%get(h)
@@ -572,27 +557,20 @@ subroutine material_parseHomogenization
         call IO_error(500,ext_msg=homogMech%get_asString('type'))
     end select
 
-
+    if (homog%contains('thermal')) then
-    if(homog%contains('thermal')) then
       homogThermal => homog%get('thermal')
-        thermal_initialT(h) =  homogThermal%get_asFloat('T_0',defaultVal=300.0_pReal)
-
         select case (homogThermal%get_asString('type'))
-          case('isothermal')
+          case('pass')
-            thermal_type(h) = THERMAL_isothermal_ID
-          case('conduction')
             thermal_type(h) = THERMAL_conduction_ID
           case default
             call IO_error(500,ext_msg=homogThermal%get_asString('type'))
         end select
     endif
 
-    if(homog%contains('damage')) then
+    if (homog%contains('damage')) then
       homogDamage => homog%get('damage')
         select case (homogDamage%get_asString('type'))
-          case('none')
+          case('pass')
-            damage_type(h) = DAMAGE_none_ID
-          case('nonlocal')
             damage_type(h) = DAMAGE_nonlocal_ID
           case default
             call IO_error(500,ext_msg=homogDamage%get_asString('type'))
@@ -600,7 +578,6 @@ subroutine material_parseHomogenization
     endif
   enddo
 
-
 end subroutine material_parseHomogenization
 
 

src/homogenization_thermal.f90

@@ -44,7 +44,7 @@ module subroutine thermal_init()
   allocate(current(configHomogenizations%length))
 
   do ho = 1, configHomogenizations%length
-    allocate(current(ho)%T(count(material_homogenizationAt2==ho)), source=thermal_initialT(ho))
+    allocate(current(ho)%T(count(material_homogenizationAt2==ho)), source=300.0_pReal)
     allocate(current(ho)%dot_T(count(material_homogenizationAt2==ho)), source=0.0_pReal)
     configHomogenization => configHomogenizations%get(ho)
     associate(prm => param(ho))

src/material.f90

@@ -17,7 +17,7 @@ module material
   private
 
   integer, dimension(:), allocatable, public, protected :: &
-    homogenization_Nconstituents                                                                 !< number of grains in each homogenization
+    homogenization_Nconstituents                                                                    !< number of grains in each homogenization
 
   character(len=:), public, protected, allocatable, dimension(:) :: &
     material_name_phase, &                                                                          !< name of each phase
@@ -30,7 +30,7 @@ module material
     material_homogenizationAt, &                                                                    !< homogenization ID of each element
     material_homogenizationAt2, &                                                                   !< per cell
     material_homogenizationMemberAt2                                                                !< cell
-  integer, dimension(:,:),   allocatable, public, protected :: &                                    ! (ip,elem)
+  integer, dimension(:,:),   allocatable :: &                                                       ! (ip,elem)
     material_homogenizationMemberAt                                                                 !< position of the element within its homogenization instance
   integer, dimension(:,:),   allocatable, public, protected :: &                                    ! (constituent,elem)
     material_phaseAt, &                                                                             !< phase ID of each element

src/math.f90

@@ -1133,6 +1133,7 @@ real(pReal) pure function math_areaTriangle(v1,v2,v3)
 
   real(pReal), dimension (3), intent(in) :: v1,v2,v3
 
+
   math_areaTriangle = 0.5_pReal * norm2(math_cross(v1-v2,v1-v3))
 
 end function math_areaTriangle
@@ -1147,11 +1148,13 @@ real(pReal) pure elemental function math_clip(a, left, right)
   real(pReal), intent(in) :: a
   real(pReal), intent(in), optional :: left, right
 
+
   math_clip = a
   if (present(left))  math_clip = max(left,math_clip)
   if (present(right)) math_clip = min(right,math_clip)
-  if (present(left) .and. present(right)) &
+  if (present(left) .and. present(right)) then
-    math_clip = merge (IEEE_value(1.0_pReal,IEEE_quiet_NaN),math_clip, left>right)
+    if(left>right) error stop 'left > right'
+  endif
 
 end function math_clip
 
@@ -1182,6 +1185,7 @@ subroutine selfTest
   integer                     :: d
   logical                     :: e
 
+
   if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,3.0_pReal,3.0_pReal,3.0_pReal] - &
               math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1,2,3,0])) > tol_math_check)) &
     error stop 'math_expand [1,2,3] by [1,2,3,0] => [1,2,2,3,3,3]'

src/phase_damage.f90

@@ -133,7 +133,7 @@ module subroutine damage_init
 
   integer :: &
     ph, &                                                                                           !< counter in phase loop
-    Nconstituents
+    Nmembers
   class(tNode), pointer :: &
    phases, &
    phase, &
@@ -151,10 +151,10 @@ module subroutine damage_init
 
   do ph = 1,phases%length
 
-    Nconstituents = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseAt2 == ph)
 
-    allocate(current(ph)%phi(Nconstituents),source=1.0_pReal)
+    allocate(current(ph)%phi(Nmembers),source=1.0_pReal)
-    allocate(current(ph)%d_phi_d_dot_phi(Nconstituents),source=0.0_pReal)
+    allocate(current(ph)%d_phi_d_dot_phi(Nmembers),source=0.0_pReal)
 
     phase => phases%get(ph)
     sources => phase%get('damage',defaultVal=emptyList)

src/phase_damage_anisobrittle.f90

@@ -40,7 +40,7 @@ module function anisobrittle_init() result(mySources)
     phase, &
     sources, &
     src
-  integer :: Nconstituents,p
+  integer :: Nmembers,p
   integer, dimension(:), allocatable :: N_cl
   character(len=pStringLen) :: extmsg = ''
 
@@ -92,8 +92,8 @@ module function anisobrittle_init() result(mySources)
         if (any(prm%g_crit <  0.0_pReal)) extmsg = trim(extmsg)//' g_crit'
         if (any(prm%s_crit <  0.0_pReal)) extmsg = trim(extmsg)//' s_crit'
 
-        Nconstituents = count(material_phaseAt==p) * discretization_nIPs
+        Nmembers = count(material_phaseAt==p) * discretization_nIPs
-        call phase_allocateState(damageState(p),Nconstituents,1,1,0)
+        call phase_allocateState(damageState(p),Nmembers,1,1,0)
         damageState(p)%atol = src%get_asFloat('anisobrittle_atol',defaultVal=1.0e-3_pReal)
         if(any(damageState(p)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_atol'
 

src/phase_damage_anisoductile.f90

@@ -35,7 +35,7 @@ module function anisoductile_init() result(mySources)
     pl, &
     sources, &
     src
-  integer :: Ninstances,Nconstituents,p
+  integer :: Ninstances,Nmembers,p
   integer, dimension(:), allocatable :: N_sl
   character(len=pStringLen) :: extmsg = ''
 
@@ -78,8 +78,8 @@ module function anisoductile_init() result(mySources)
         if (prm%q              <= 0.0_pReal)  extmsg = trim(extmsg)//' q'
         if (any(prm%gamma_crit <  0.0_pReal)) extmsg = trim(extmsg)//' gamma_crit'
 
-        Nconstituents=count(material_phaseAt2==p)
+        Nmembers=count(material_phaseAt2==p)
-        call phase_allocateState(damageState(p),Nconstituents,1,1,0)
+        call phase_allocateState(damageState(p),Nmembers,1,1,0)
         damageState(p)%atol = src%get_asFloat('anisoDuctile_atol',defaultVal=1.0e-3_pReal)
         if(any(damageState(p)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisoductile_atol'
 

src/phase_damage_isobrittle.f90

@@ -31,7 +31,7 @@ module function isobrittle_init() result(mySources)
     phase, &
     sources, &
     src
-  integer :: Nconstituents,p
+  integer :: Nmembers,p
   character(len=pStringLen) :: extmsg = ''
 
 
@@ -64,8 +64,8 @@ module function isobrittle_init() result(mySources)
         ! sanity checks
         if (prm%W_crit <= 0.0_pReal) extmsg = trim(extmsg)//' W_crit'
 
-        Nconstituents = count(material_phaseAt2==p)
+        Nmembers = count(material_phaseAt2==p)
-        call phase_allocateState(damageState(p),Nconstituents,1,1,1)
+        call phase_allocateState(damageState(p),Nmembers,1,1,1)
         damageState(p)%atol = src%get_asFloat('isoBrittle_atol',defaultVal=1.0e-3_pReal)
         if(any(damageState(p)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isobrittle_atol'
 

src/phase_damage_isoductile.f90

@@ -33,7 +33,7 @@ module function isoductile_init() result(mySources)
     phase, &
     sources, &
     src
-  integer :: Ninstances,Nconstituents,p
+  integer :: Ninstances,Nmembers,p
   character(len=pStringLen) :: extmsg = ''
 
 
@@ -68,8 +68,8 @@ module function isoductile_init() result(mySources)
         if (prm%q          <= 0.0_pReal) extmsg = trim(extmsg)//' q'
         if (prm%gamma_crit <= 0.0_pReal) extmsg = trim(extmsg)//' gamma_crit'
 
-        Nconstituents=count(material_phaseAt2==p)
+        Nmembers=count(material_phaseAt2==p)
-        call phase_allocateState(damageState(p),Nconstituents,1,1,0)
+        call phase_allocateState(damageState(p),Nmembers,1,1,0)
         damageState(p)%atol = src%get_asFloat('isoDuctile_atol',defaultVal=1.0e-3_pReal)
         if(any(damageState(p)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isoductile_atol'
 

src/phase_mechanical.f90

@@ -191,7 +191,7 @@ module subroutine mechanical_init(materials,phases)
     ph, &
     me, &
     stiffDegradationCtr, &
-    Nconstituents
+    Nmembers
   class(tNode), pointer :: &
     num_crystallite, &
     material, &
@@ -229,22 +229,22 @@ module subroutine mechanical_init(materials,phases)
   allocate(material_orientation0(homogenization_maxNconstituents,phases%length,maxVal(material_phaseMemberAt)))
 
   do ph = 1, phases%length
-    Nconstituents = count(material_phaseAt == ph) * discretization_nIPs
+    Nmembers = count(material_phaseAt == ph) * discretization_nIPs
 
-    allocate(phase_mechanical_Fi(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Fi(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Fe(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Fe(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Fi0(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Fi0(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Fp(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Fp(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Fp0(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Fp0(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Li(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Li(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Li0(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Li0(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Lp0(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Lp0(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Lp(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_Lp(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_S(ph)%data(3,3,Nconstituents),source=0.0_pReal)
+    allocate(phase_mechanical_S(ph)%data(3,3,Nmembers),source=0.0_pReal)
-    allocate(phase_mechanical_P(ph)%data(3,3,Nconstituents),source=0.0_pReal)
+    allocate(phase_mechanical_P(ph)%data(3,3,Nmembers),source=0.0_pReal)
-    allocate(phase_mechanical_S0(ph)%data(3,3,Nconstituents),source=0.0_pReal)
+    allocate(phase_mechanical_S0(ph)%data(3,3,Nmembers),source=0.0_pReal)
-    allocate(phase_mechanical_F(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_F(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_F0(ph)%data(3,3,Nconstituents))
+    allocate(phase_mechanical_F0(ph)%data(3,3,Nmembers))
 
     phase   => phases%get(ph)
     mech    => phase%get('mechanics')
@@ -278,8 +278,7 @@ module subroutine mechanical_init(materials,phases)
     enddo
   endif
 
-  
+
-  !$OMP PARALLEL DO PRIVATE(ph,me,material,constituents,constituent) 
   do el = 1, size(material_phaseMemberAt,3); do ip = 1, size(material_phaseMemberAt,2)
     do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
       material     => materials%get(discretization_materialAt(el))
@@ -305,7 +304,6 @@ module subroutine mechanical_init(materials,phases)
 
     enddo
   enddo; enddo
-  !$OMP END PARALLEL DO
 
 
 ! initialize plasticity

src/phase_mechanical_plastic_dislotungsten.f90

@@ -79,7 +79,7 @@ module function plastic_dislotungsten_init() result(myPlasticity)
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
     ph, i, &
-    Nconstituents, &
+    Nmembers, &
     sizeState, sizeDotState, &
     startIndex, endIndex
   integer,    dimension(:), allocatable :: &
@@ -220,18 +220,18 @@ module function plastic_dislotungsten_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nconstituents = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseAt2 == ph)
     sizeDotState = size(['rho_mob ','rho_dip ','gamma_sl']) * prm%sum_N_sl
     sizeState = sizeDotState
 
-    call phase_allocateState(plasticState(ph),Nconstituents,sizeState,sizeDotState,0)
+    call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0)
 
 !--------------------------------------------------------------------------------------------------
 ! state aliases and initialization
     startIndex = 1
     endIndex   = prm%sum_N_sl
     stt%rho_mob => plasticState(ph)%state(startIndex:endIndex,:)
-    stt%rho_mob =  spread(rho_mob_0,2,Nconstituents)
+    stt%rho_mob =  spread(rho_mob_0,2,Nmembers)
     dot%rho_mob => plasticState(ph)%dotState(startIndex:endIndex,:)
     plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal)
     if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_rho'
@@ -239,7 +239,7 @@ module function plastic_dislotungsten_init() result(myPlasticity)
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%sum_N_sl
     stt%rho_dip => plasticState(ph)%state(startIndex:endIndex,:)
-    stt%rho_dip =  spread(rho_dip_0,2,Nconstituents)
+    stt%rho_dip =  spread(rho_dip_0,2,Nmembers)
     dot%rho_dip => plasticState(ph)%dotState(startIndex:endIndex,:)
     plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal)
 
@@ -251,8 +251,8 @@ module function plastic_dislotungsten_init() result(myPlasticity)
     ! global alias
     plasticState(ph)%slipRate        => plasticState(ph)%dotState(startIndex:endIndex,:)
 
-    allocate(dst%Lambda_sl(prm%sum_N_sl,Nconstituents),         source=0.0_pReal)
+    allocate(dst%Lambda_sl(prm%sum_N_sl,Nmembers),         source=0.0_pReal)
-    allocate(dst%threshold_stress(prm%sum_N_sl,Nconstituents),  source=0.0_pReal)
+    allocate(dst%threshold_stress(prm%sum_N_sl,Nmembers),  source=0.0_pReal)
 
     plasticState(ph)%state0 = plasticState(ph)%state                                                ! ToDo: this could be done centrally
 

src/phase_mechanical_plastic_dislotwin.f90

@@ -24,7 +24,6 @@ submodule(phase:plastic) dislotwin
       q_sb                = 1.0_pReal, &                                                            !< q-exponent in shear band velocity
       D_a                 = 1.0_pReal, &                                                            !< adjustment parameter to calculate minimum dipole distance
       i_tw                = 1.0_pReal, &                                                            !< adjustment parameter to calculate MFP for twinning
-      tau_0               = 1.0_pReal, &                                                            !< strength due to elements in solid solution
       L_tw                = 1.0_pReal, &                                                            !< Length of twin nuclei in Burgers vectors
       L_tr                = 1.0_pReal, &                                                            !< Length of trans nuclei in Burgers vectors
       x_c_tw              = 1.0_pReal, &                                                            !< critical distance for formation of twin nucleus
@@ -53,6 +52,7 @@ submodule(phase:plastic) dislotwin
       q, &                                                                                          !< q-exponent in glide velocity
       r, &                                                                                          !< r-exponent in twin nucleation rate
       s, &                                                                                          !< s-exponent in trans nucleation rate
+      tau_0, &                                                                                      !< strength due to elements in solid solution
       gamma_char, &                                                                                 !< characteristic shear for twins
       B                                                                                             !< drag coefficient
     real(pReal),               allocatable, dimension(:,:) :: &
@@ -81,7 +81,7 @@ submodule(phase:plastic) dislotwin
     logical :: &
       ExtendedDislocations, &                                                                       !< consider split into partials for climb calculation
       fccTwinTransNucleation, &                                                                     !< twinning and transformation models are for fcc
-      dipoleFormation                                                                               !< flag indicating consideration of dipole formation
+      omitDipoles                                                                                   !< flag controlling consideration of dipole formation
   end type                                                                                          !< container type for internal constitutive parameters
 
   type :: tDislotwinState
@@ -127,7 +127,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
     ph, i, &
-    Nconstituents, &
+    Nmembers, &
     sizeState, sizeDotState, &
     startIndex, endIndex
   integer,     dimension(:), allocatable :: &
@@ -213,10 +213,10 @@ module function plastic_dislotwin_init() result(myPlasticity)
       prm%i_sl                 = pl%get_asFloats('i_sl',        requiredSize=size(N_sl))
       prm%p                    = pl%get_asFloats('p_sl',        requiredSize=size(N_sl))
       prm%q                    = pl%get_asFloats('q_sl',        requiredSize=size(N_sl))
+      prm%tau_0                = pl%get_asFloats('tau_0',       requiredSize=size(N_sl))
       prm%B                    = pl%get_asFloats('B',           requiredSize=size(N_sl), &
                                                   defaultVal=[(0.0_pReal, i=1,size(N_sl))])
 
-      prm%tau_0                = pl%get_asFloat('tau_0')
       prm%D_a                  = pl%get_asFloat('D_a')
       prm%D_0                  = pl%get_asFloat('D_0')
       prm%Q_cl                 = pl%get_asFloat('Q_cl')
@@ -226,7 +226,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
         prm%dGamma_sf_dT       = pl%get_asFloat('dGamma_sf_dT')
       endif
 
-      prm%dipoleformation = .not. pl%get_asBool('no_dipole_formation',defaultVal = .false.)
+      prm%omitDipoles = pl%get_asBool('omit_dipoles',defaultVal = .false.)
 
       ! multiplication factor according to crystal structure (nearest neighbors bcc vs fcc/hex)
       ! details: Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
@@ -242,6 +242,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
       prm%i_sl         = math_expand(prm%i_sl,        N_sl)
       prm%p            = math_expand(prm%p,           N_sl)
       prm%q            = math_expand(prm%q,           N_sl)
+      prm%tau_0        = math_expand(prm%tau_0,       N_sl)
       prm%B            = math_expand(prm%B,           N_sl)
 
       ! sanity checks
@@ -405,21 +406,21 @@ module function plastic_dislotwin_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nconstituents  = count(material_phaseAt2 == ph)
+    Nmembers  = count(material_phaseAt2 == ph)
     sizeDotState = size(['rho_mob ','rho_dip ','gamma_sl']) * prm%sum_N_sl &
                  + size(['f_tw'])                           * prm%sum_N_tw &
                  + size(['f_tr'])                           * prm%sum_N_tr
     sizeState = sizeDotState
 
 
-    call phase_allocateState(plasticState(ph),Nconstituents,sizeState,sizeDotState,0)
+    call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0)
 
 !--------------------------------------------------------------------------------------------------
 ! locally defined state aliases and initialization of state0 and atol
     startIndex = 1
     endIndex   = prm%sum_N_sl
     stt%rho_mob=>plasticState(ph)%state(startIndex:endIndex,:)
-    stt%rho_mob= spread(rho_mob_0,2,Nconstituents)
+    stt%rho_mob= spread(rho_mob_0,2,Nmembers)
     dot%rho_mob=>plasticState(ph)%dotState(startIndex:endIndex,:)
     plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal)
     if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_rho'
@@ -427,7 +428,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%sum_N_sl
     stt%rho_dip=>plasticState(ph)%state(startIndex:endIndex,:)
-    stt%rho_dip= spread(rho_dip_0,2,Nconstituents)
+    stt%rho_dip= spread(rho_dip_0,2,Nmembers)
     dot%rho_dip=>plasticState(ph)%dotState(startIndex:endIndex,:)
     plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_rho',defaultVal=1.0_pReal)
 
@@ -443,28 +444,28 @@ module function plastic_dislotwin_init() result(myPlasticity)
     endIndex   = endIndex + prm%sum_N_tw
     stt%f_tw=>plasticState(ph)%state(startIndex:endIndex,:)
     dot%f_tw=>plasticState(ph)%dotState(startIndex:endIndex,:)
-    plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('f_twin',defaultVal=1.0e-7_pReal)
+    plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_f_tw',defaultVal=1.0e-7_pReal)
-    if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' f_twin'
+    if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_f_tw'
 
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%sum_N_tr
     stt%f_tr=>plasticState(ph)%state(startIndex:endIndex,:)
     dot%f_tr=>plasticState(ph)%dotState(startIndex:endIndex,:)
-    plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('f_trans',defaultVal=1.0e-6_pReal)
+    plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_f_tr',defaultVal=1.0e-6_pReal)
-    if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' f_trans'
+    if (any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_f_tr'
 
-    allocate(dst%Lambda_sl             (prm%sum_N_sl,Nconstituents),source=0.0_pReal)
+    allocate(dst%Lambda_sl             (prm%sum_N_sl,Nmembers),source=0.0_pReal)
-    allocate(dst%tau_pass              (prm%sum_N_sl,Nconstituents),source=0.0_pReal)
+    allocate(dst%tau_pass              (prm%sum_N_sl,Nmembers),source=0.0_pReal)
 
-    allocate(dst%Lambda_tw             (prm%sum_N_tw,Nconstituents),source=0.0_pReal)
+    allocate(dst%Lambda_tw             (prm%sum_N_tw,Nmembers),source=0.0_pReal)
-    allocate(dst%tau_hat_tw            (prm%sum_N_tw,Nconstituents),source=0.0_pReal)
+    allocate(dst%tau_hat_tw            (prm%sum_N_tw,Nmembers),source=0.0_pReal)
-    allocate(dst%tau_r_tw              (prm%sum_N_tw,Nconstituents),source=0.0_pReal)
+    allocate(dst%tau_r_tw              (prm%sum_N_tw,Nmembers),source=0.0_pReal)
-    allocate(dst%V_tw                  (prm%sum_N_tw,Nconstituents),source=0.0_pReal)
+    allocate(dst%V_tw                  (prm%sum_N_tw,Nmembers),source=0.0_pReal)
 
-    allocate(dst%Lambda_tr             (prm%sum_N_tr,Nconstituents),source=0.0_pReal)
+    allocate(dst%Lambda_tr             (prm%sum_N_tr,Nmembers),source=0.0_pReal)
-    allocate(dst%tau_hat_tr            (prm%sum_N_tr,Nconstituents),source=0.0_pReal)
+    allocate(dst%tau_hat_tr            (prm%sum_N_tr,Nmembers),source=0.0_pReal)
-    allocate(dst%tau_r_tr              (prm%sum_N_tr,Nconstituents),source=0.0_pReal)
+    allocate(dst%tau_r_tr              (prm%sum_N_tr,Nmembers),source=0.0_pReal)
-    allocate(dst%V_tr                  (prm%sum_N_tr,Nconstituents),source=0.0_pReal)
+    allocate(dst%V_tr                  (prm%sum_N_tr,Nmembers),source=0.0_pReal)
 
     plasticState(ph)%state0 = plasticState(ph)%state                                                ! ToDo: this could be done centrally
 
@@ -535,9 +536,9 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,me)
   real(pReal), dimension(param(ph)%sum_N_sl) :: &
     dot_gamma_sl,ddot_gamma_dtau_slip
   real(pReal), dimension(param(ph)%sum_N_tw) :: &
-    dot_gamma_twin,ddot_gamma_dtau_twin
+    dot_gamma_tw,ddot_gamma_dtau_tw
   real(pReal), dimension(param(ph)%sum_N_tr) :: &
-    dot_gamma_tr,ddot_gamma_dtau_trans
+    dot_gamma_tr,ddot_gamma_dtau_tr
   real(pReal):: dot_gamma_sb
   real(pReal), dimension(3,3) :: eigVectors, P_sb
   real(pReal), dimension(3)   :: eigValues
@@ -578,20 +579,20 @@ module subroutine dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,ph,me)
                        + ddot_gamma_dtau_slip(i) * prm%P_sl(k,l,i) * prm%P_sl(m,n,i)
   enddo slipContribution
 
-  call kinetics_twin(Mp,T,dot_gamma_sl,ph,me,dot_gamma_twin,ddot_gamma_dtau_twin)
+  call kinetics_twin(Mp,T,dot_gamma_sl,ph,me,dot_gamma_tw,ddot_gamma_dtau_tw)
   twinContibution: do i = 1, prm%sum_N_tw
-    Lp = Lp + dot_gamma_twin(i)*prm%P_tw(1:3,1:3,i)
+    Lp = Lp + dot_gamma_tw(i)*prm%P_tw(1:3,1:3,i)
     forall (k=1:3,l=1:3,m=1:3,n=1:3) &
       dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
-                       + ddot_gamma_dtau_twin(i)* prm%P_tw(k,l,i)*prm%P_tw(m,n,i)
+                       + ddot_gamma_dtau_tw(i)* prm%P_tw(k,l,i)*prm%P_tw(m,n,i)
   enddo twinContibution
 
-  call kinetics_trans(Mp,T,dot_gamma_sl,ph,me,dot_gamma_tr,ddot_gamma_dtau_trans)
+  call kinetics_trans(Mp,T,dot_gamma_sl,ph,me,dot_gamma_tr,ddot_gamma_dtau_tr)
   transContibution: do i = 1, prm%sum_N_tr
     Lp = Lp + dot_gamma_tr(i)*prm%P_tr(1:3,1:3,i)
     forall (k=1:3,l=1:3,m=1:3,n=1:3) &
       dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
-                       + ddot_gamma_dtau_trans(i)* prm%P_tr(k,l,i)*prm%P_tr(m,n,i)
+                       + ddot_gamma_dtau_tr(i)* prm%P_tr(k,l,i)*prm%P_tr(m,n,i)
   enddo transContibution
 
   Lp      = Lp      * f_unrotated
@@ -646,7 +647,6 @@ module subroutine dislotwin_dotState(Mp,T,ph,me)
     f_unrotated, &
     rho_dip_distance, &
     v_cl, &                                                                                         !< climb velocity
-    Gamma, &                                                                                        !< stacking fault energy
     tau, &
     sigma_cl, &                                                                                     !< climb stress
     b_d                                                                                             !< ratio of Burgers vector to stacking fault width
@@ -656,7 +656,7 @@ module subroutine dislotwin_dotState(Mp,T,ph,me)
     rho_dip_distance_min, &
     dot_gamma_sl
   real(pReal), dimension(param(ph)%sum_N_tw) :: &
-    dot_gamma_twin
+    dot_gamma_tw
   real(pReal), dimension(param(ph)%sum_N_tr) :: &
     dot_gamma_tr
 
@@ -675,7 +675,7 @@ module subroutine dislotwin_dotState(Mp,T,ph,me)
   slipState: do i = 1, prm%sum_N_sl
     tau = math_tensordot(Mp,prm%P_sl(1:3,1:3,i))
 
-    significantSlipStress: if (dEq0(tau)) then
+    significantSlipStress: if (dEq0(tau) .or. prm%omitDipoles) then
       dot_rho_dip_formation(i) = 0.0_pReal
       dot_rho_dip_climb(i) = 0.0_pReal
     else significantSlipStress
@@ -683,24 +683,18 @@ module subroutine dislotwin_dotState(Mp,T,ph,me)
       rho_dip_distance = math_clip(rho_dip_distance, right = dst%Lambda_sl(i,me))
       rho_dip_distance = math_clip(rho_dip_distance, left  = rho_dip_distance_min(i))
 
-      if (prm%dipoleFormation) then
+      dot_rho_dip_formation(i) = 2.0_pReal*(rho_dip_distance-rho_dip_distance_min(i))/prm%b_sl(i) &
-        dot_rho_dip_formation(i) = 2.0_pReal*(rho_dip_distance-rho_dip_distance_min(i))/prm%b_sl(i) &
+                               * stt%rho_mob(i,me)*abs(dot_gamma_sl(i))
-                                 * stt%rho_mob(i,me)*abs(dot_gamma_sl(i))
-      else
-        dot_rho_dip_formation(i) = 0.0_pReal
-      endif
 
       if (dEq(rho_dip_distance,rho_dip_distance_min(i))) then
         dot_rho_dip_climb(i) = 0.0_pReal
       else
-      !@details: Refer: Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
+        ! Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
         sigma_cl = dot_product(prm%n0_sl(1:3,i),matmul(Mp,prm%n0_sl(1:3,i)))
-        if (prm%ExtendedDislocations) then
+        b_d = merge(24.0_pReal*PI*(1.0_pReal - prm%nu)/(2.0_pReal + prm%nu) &
-          Gamma = prm%Gamma_sf_0K + prm%dGamma_sf_dT * T
+                      * (prm%Gamma_sf_0K + prm%dGamma_sf_dT * T) / (prm%mu*prm%b_sl(i)), &
-          b_d = 24.0_pReal*PI*(1.0_pReal - prm%nu)/(2.0_pReal + prm%nu)* Gamma/(prm%mu*prm%b_sl(i))
+                    1.0_pReal, &
-        else
+                    prm%ExtendedDislocations)
-          b_d = 1.0_pReal
-        endif
         v_cl = 2.0_pReal*prm%omega*b_d**2.0_pReal*exp(-prm%Q_cl/(kB*T)) &
              * (exp(abs(sigma_cl)*prm%b_sl(i)**3.0_pReal/(kB*T)) - 1.0_pReal)
 
@@ -718,8 +712,8 @@ module subroutine dislotwin_dotState(Mp,T,ph,me)
                     - 2.0_pReal*rho_dip_distance_min/prm%b_sl * stt%rho_dip(:,me)*abs(dot_gamma_sl) &
                     - dot_rho_dip_climb
 
-  call kinetics_twin(Mp,T,dot_gamma_sl,ph,me,dot_gamma_twin)
+  call kinetics_twin(Mp,T,dot_gamma_sl,ph,me,dot_gamma_tw)
-  dot%f_tw(:,me) = f_unrotated*dot_gamma_twin/prm%gamma_char
+  dot%f_tw(:,me) = f_unrotated*dot_gamma_tw/prm%gamma_char
 
   call kinetics_trans(Mp,T,dot_gamma_sl,ph,me,dot_gamma_tr)
   dot%f_tr(:,me) = f_unrotated*dot_gamma_tr
@@ -741,11 +735,9 @@ module subroutine dislotwin_dependentState(T,ph,me)
     T
 
   real(pReal) :: &
-    sumf_twin,Gamma,sumf_trans
+    sumf_tw,Gamma,sumf_tr
   real(pReal), dimension(param(ph)%sum_N_sl) :: &
-    inv_lambda_sl_sl, &                                                                             !< 1/mean free distance between 2 forest dislocations seen by a moving dislocation
+    inv_lambda_sl
-    inv_lambda_sl_tw, &                                                                             !< 1/mean free distance between 2 twin stacks from different systems seen by a moving dislocation
-    inv_lambda_sl_tr                                                                                !< 1/mean free distance between 2 martensite lamellar from different systems seen by a moving dislocation
   real(pReal), dimension(param(ph)%sum_N_tw) :: &
     inv_lambda_tw_tw, &                                                                             !< 1/mean free distance between 2 twin stacks from different systems seen by a growing twin
     f_over_t_tw
@@ -760,38 +752,27 @@ module subroutine dislotwin_dependentState(T,ph,me)
             stt => state(ph),&
             dst => dependentState(ph))
 
-  sumf_twin  = sum(stt%f_tw(1:prm%sum_N_tw,me))
+  sumf_tw  = sum(stt%f_tw(1:prm%sum_N_tw,me))
-  sumf_trans = sum(stt%f_tr(1:prm%sum_N_tr,me))
+  sumf_tr = sum(stt%f_tr(1:prm%sum_N_tr,me))
 
   Gamma = prm%Gamma_sf_0K + prm%dGamma_sf_dT * T
 
   !* rescaled volume fraction for topology
   f_over_t_tw = stt%f_tw(1:prm%sum_N_tw,me)/prm%t_tw                                                ! this is per system ...
-  f_over_t_tr = sumf_trans/prm%t_tr                                                                 ! but this not
+  f_over_t_tr = sumf_tr/prm%t_tr                                                                    ! but this not
                                                                                                     ! ToDo ...Physically correct, but naming could be adjusted
 
-  inv_lambda_sl_sl = sqrt(matmul(prm%forestProjection, &
+  inv_lambda_sl = sqrt(matmul(prm%forestProjection,stt%rho_mob(:,me)+stt%rho_dip(:,me)))/prm%i_sl
-                                 stt%rho_mob(:,me)+stt%rho_dip(:,me)))/prm%i_sl
-
   if (prm%sum_N_tw > 0 .and. prm%sum_N_sl > 0) &
-    inv_lambda_sl_tw = matmul(prm%h_sl_tw,f_over_t_tw)/(1.0_pReal-sumf_twin)
+    inv_lambda_sl = inv_lambda_sl + matmul(prm%h_sl_tw,f_over_t_tw)/(1.0_pReal-sumf_tw)
-
-  inv_lambda_tw_tw = matmul(prm%h_tw_tw,f_over_t_tw)/(1.0_pReal-sumf_twin)
-
   if (prm%sum_N_tr > 0 .and. prm%sum_N_sl > 0) &
-    inv_lambda_sl_tr = matmul(prm%h_sl_tr,f_over_t_tr)/(1.0_pReal-sumf_trans)
+    inv_lambda_sl = inv_lambda_sl + matmul(prm%h_sl_tr,f_over_t_tr)/(1.0_pReal-sumf_tr)
-
+  dst%Lambda_sl(:,me) = prm%D / (1.0_pReal+prm%D*inv_lambda_sl)
-  inv_lambda_tr_tr = matmul(prm%h_tr_tr,f_over_t_tr)/(1.0_pReal-sumf_trans)
-
-  if ((prm%sum_N_tw > 0) .or. (prm%sum_N_tr > 0)) then                                              ! ToDo: better logic needed here
-    dst%Lambda_sl(:,me) = prm%D &
-                        / (1.0_pReal+prm%D*(inv_lambda_sl_sl + inv_lambda_sl_tw + inv_lambda_sl_tr))
-  else
-    dst%Lambda_sl(:,me) = prm%D &
-                        / (1.0_pReal+prm%D*inv_lambda_sl_sl) !!!!!! correct?
-  endif
 
+  inv_lambda_tw_tw = matmul(prm%h_tw_tw,f_over_t_tw)/(1.0_pReal-sumf_tw)
   dst%Lambda_tw(:,me) = prm%i_tw*prm%D/(1.0_pReal+prm%D*inv_lambda_tw_tw)
+
+  inv_lambda_tr_tr = matmul(prm%h_tr_tr,f_over_t_tr)/(1.0_pReal-sumf_tr)
   dst%Lambda_tr(:,me) = prm%i_tr*prm%D/(1.0_pReal+prm%D*inv_lambda_tr_tr)
 
   !* threshold stress for dislocation motion
@@ -957,7 +938,7 @@ end subroutine kinetics_slip
 ! have the optional arguments at the end.
 !--------------------------------------------------------------------------------------------------
 pure subroutine kinetics_twin(Mp,T,dot_gamma_sl,ph,me,&
-                              dot_gamma_twin,ddot_gamma_dtau_twin)
+                              dot_gamma_tw,ddot_gamma_dtau_tw)
 
   real(pReal), dimension(3,3),  intent(in) :: &
     Mp                                                                                              !< Mandel stress
@@ -970,9 +951,9 @@ pure subroutine kinetics_twin(Mp,T,dot_gamma_sl,ph,me,&
     dot_gamma_sl
 
   real(pReal), dimension(param(ph)%sum_N_tw), intent(out) :: &
-    dot_gamma_twin
+    dot_gamma_tw
   real(pReal), dimension(param(ph)%sum_N_tw), optional, intent(out) :: &
-    ddot_gamma_dtau_twin
+    ddot_gamma_dtau_tw
 
   real, dimension(param(ph)%sum_N_tw) :: &
     tau, &
@@ -1004,16 +985,16 @@ pure subroutine kinetics_twin(Mp,T,dot_gamma_sl,ph,me,&
 
   significantStress: where(tau > tol_math_check)
     StressRatio_r   = (dst%tau_hat_tw(:,me)/tau)**prm%r
-    dot_gamma_twin  = prm%gamma_char * dst%V_tw(:,me) * Ndot0*exp(-StressRatio_r)
+    dot_gamma_tw    = prm%gamma_char * dst%V_tw(:,me) * Ndot0*exp(-StressRatio_r)
-    ddot_gamma_dtau = (dot_gamma_twin*prm%r/tau)*StressRatio_r
+    ddot_gamma_dtau = (dot_gamma_tw*prm%r/tau)*StressRatio_r
   else where significantStress
-    dot_gamma_twin  = 0.0_pReal
+    dot_gamma_tw    = 0.0_pReal
     ddot_gamma_dtau = 0.0_pReal
   end where significantStress
 
   end associate
 
-  if(present(ddot_gamma_dtau_twin)) ddot_gamma_dtau_twin = ddot_gamma_dtau
+  if(present(ddot_gamma_dtau_tw)) ddot_gamma_dtau_tw = ddot_gamma_dtau
 
 end subroutine kinetics_twin
 
@@ -1026,7 +1007,7 @@ end subroutine kinetics_twin
 ! have the optional arguments at the end.
 !--------------------------------------------------------------------------------------------------
 pure subroutine kinetics_trans(Mp,T,dot_gamma_sl,ph,me,&
-                              dot_gamma_tr,ddot_gamma_dtau_trans)
+                              dot_gamma_tr,ddot_gamma_dtau_tr)
 
   real(pReal), dimension(3,3),  intent(in) :: &
     Mp                                                                                              !< Mandel stress
@@ -1041,7 +1022,7 @@ pure subroutine kinetics_trans(Mp,T,dot_gamma_sl,ph,me,&
   real(pReal), dimension(param(ph)%sum_N_tr), intent(out) :: &
     dot_gamma_tr
   real(pReal), dimension(param(ph)%sum_N_tr), optional, intent(out) :: &
-    ddot_gamma_dtau_trans
+    ddot_gamma_dtau_tr
 
   real, dimension(param(ph)%sum_N_tr) :: &
     tau, &
@@ -1081,7 +1062,7 @@ pure subroutine kinetics_trans(Mp,T,dot_gamma_sl,ph,me,&
 
   end associate
 
-  if(present(ddot_gamma_dtau_trans)) ddot_gamma_dtau_trans = ddot_gamma_dtau
+  if(present(ddot_gamma_dtau_tr)) ddot_gamma_dtau_tr = ddot_gamma_dtau
 
 end subroutine kinetics_trans
 

src/phase_mechanical_plastic_isotropic.f90

@@ -52,7 +52,7 @@ module function plastic_isotropic_init() result(myPlasticity)
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
     ph, &
-    Nconstituents, &
+    Nmembers, &
     sizeState, sizeDotState
   real(pReal) :: &
     xi_0                                                                                            !< initial critical stress
@@ -119,11 +119,11 @@ module function plastic_isotropic_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nconstituents = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseAt2 == ph)
     sizeDotState = size(['xi   ','gamma'])
     sizeState = sizeDotState
 
-    call phase_allocateState(plasticState(ph),Nconstituents,sizeState,sizeDotState,0)
+    call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0)
 
 !--------------------------------------------------------------------------------------------------
 ! state aliases and initialization

src/phase_mechanical_plastic_kinehardening.f90

@@ -62,7 +62,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
     ph, o,  &
-    Nconstituents, &
+    Nmembers, &
     sizeState, sizeDeltaState, sizeDotState, &
     startIndex, endIndex
   integer,     dimension(:), allocatable :: &
@@ -165,19 +165,19 @@ module function plastic_kinehardening_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nconstituents = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseAt2 == ph)
     sizeDotState   = size(['crss     ','crss_back', 'accshear ']) * prm%sum_N_sl !ToDo: adjust names like in material.yaml
     sizeDeltaState = size(['sense ',   'chi0  ',    'gamma0'   ]) * prm%sum_N_sl !ToDo: adjust names like in material.yaml
     sizeState = sizeDotState + sizeDeltaState
 
-    call phase_allocateState(plasticState(ph),Nconstituents,sizeState,sizeDotState,sizeDeltaState)
+    call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,sizeDeltaState)
 
 !--------------------------------------------------------------------------------------------------
 ! state aliases and initialization
     startIndex = 1
     endIndex   = prm%sum_N_sl
     stt%crss => plasticState(ph)%state   (startIndex:endIndex,:)
-    stt%crss = spread(xi_0, 2, Nconstituents)
+    stt%crss = spread(xi_0, 2, Nmembers)
     dot%crss => plasticState(ph)%dotState(startIndex:endIndex,:)
     plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
     if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi'

src/phase_mechanical_plastic_nonlocal.f90

@@ -177,7 +177,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
   integer :: &
     Ninstances, &
     ph, &
-    Nconstituents, &
+    Nmembers, &
     sizeState, sizeDotState, sizeDependentState, sizeDeltaState, &
     s1, s2, &
     s, t, l
@@ -398,7 +398,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nconstituents  = count(material_phaseAt2 == ph)
+    Nmembers  = count(material_phaseAt2 == ph)
     sizeDotState = size([   'rhoSglEdgePosMobile   ','rhoSglEdgeNegMobile   ', &
                             'rhoSglScrewPosMobile  ','rhoSglScrewNegMobile  ', &
                             'rhoSglEdgePosImmobile ','rhoSglEdgeNegImmobile ', &
@@ -412,9 +412,9 @@ module function plastic_nonlocal_init() result(myPlasticity)
                                 'maxDipoleHeightEdge ','maxDipoleHeightScrew' ]) * prm%sum_N_sl     !< other dependent state variables that are not updated by microstructure
     sizeDeltaState            = sizeDotState
 
-    call phase_allocateState(plasticState(ph),Nconstituents,sizeState,sizeDotState,sizeDeltaState)
+    call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,sizeDeltaState)
 
-    allocate(geom(ph)%V_0(Nconstituents))
+    allocate(geom(ph)%V_0(Nmembers))
     call storeGeometry(ph)
 
     plasticState(ph)%nonlocal         = pl%get_asBool('nonlocal')
@@ -486,26 +486,26 @@ module function plastic_nonlocal_init() result(myPlasticity)
         dot%rho_dip_scr => plasticState(ph)%dotState               (9*prm%sum_N_sl+1:10*prm%sum_N_sl,:)
         del%rho_dip_scr => plasticState(ph)%deltaState             (9*prm%sum_N_sl+1:10*prm%sum_N_sl,:)
 
-    stt%gamma => plasticState(ph)%state                      (10*prm%sum_N_sl + 1:11*prm%sum_N_sl,1:Nconstituents)
+    stt%gamma => plasticState(ph)%state                      (10*prm%sum_N_sl + 1:11*prm%sum_N_sl,1:Nmembers)
-    dot%gamma => plasticState(ph)%dotState                   (10*prm%sum_N_sl + 1:11*prm%sum_N_sl,1:Nconstituents)
+    dot%gamma => plasticState(ph)%dotState                   (10*prm%sum_N_sl + 1:11*prm%sum_N_sl,1:Nmembers)
-    del%gamma => plasticState(ph)%deltaState                 (10*prm%sum_N_sl + 1:11*prm%sum_N_sl,1:Nconstituents)
+    del%gamma => plasticState(ph)%deltaState                 (10*prm%sum_N_sl + 1:11*prm%sum_N_sl,1:Nmembers)
     plasticState(ph)%atol(10*prm%sum_N_sl+1:11*prm%sum_N_sl )  = pl%get_asFloat('atol_gamma', defaultVal = 1.0e-2_pReal)
     if(any(plasticState(ph)%atol(10*prm%sum_N_sl+1:11*prm%sum_N_sl) < 0.0_pReal)) &
       extmsg = trim(extmsg)//' atol_gamma'
-    plasticState(ph)%slipRate => plasticState(ph)%dotState    (10*prm%sum_N_sl + 1:11*prm%sum_N_sl,1:Nconstituents)
+    plasticState(ph)%slipRate => plasticState(ph)%dotState    (10*prm%sum_N_sl + 1:11*prm%sum_N_sl,1:Nmembers)
 
-    stt%rho_forest => plasticState(ph)%state                 (11*prm%sum_N_sl + 1:12*prm%sum_N_sl,1:Nconstituents)
+    stt%rho_forest => plasticState(ph)%state                 (11*prm%sum_N_sl + 1:12*prm%sum_N_sl,1:Nmembers)
-    stt%v          => plasticState(ph)%state                 (12*prm%sum_N_sl + 1:16*prm%sum_N_sl,1:Nconstituents)
+    stt%v          => plasticState(ph)%state                 (12*prm%sum_N_sl + 1:16*prm%sum_N_sl,1:Nmembers)
-        stt%v_edg_pos  => plasticState(ph)%state             (12*prm%sum_N_sl + 1:13*prm%sum_N_sl,1:Nconstituents)
+        stt%v_edg_pos  => plasticState(ph)%state             (12*prm%sum_N_sl + 1:13*prm%sum_N_sl,1:Nmembers)
-        stt%v_edg_neg  => plasticState(ph)%state             (13*prm%sum_N_sl + 1:14*prm%sum_N_sl,1:Nconstituents)
+        stt%v_edg_neg  => plasticState(ph)%state             (13*prm%sum_N_sl + 1:14*prm%sum_N_sl,1:Nmembers)
-        stt%v_scr_pos  => plasticState(ph)%state             (14*prm%sum_N_sl + 1:15*prm%sum_N_sl,1:Nconstituents)
+        stt%v_scr_pos  => plasticState(ph)%state             (14*prm%sum_N_sl + 1:15*prm%sum_N_sl,1:Nmembers)
-        stt%v_scr_neg  => plasticState(ph)%state             (15*prm%sum_N_sl + 1:16*prm%sum_N_sl,1:Nconstituents)
+        stt%v_scr_neg  => plasticState(ph)%state             (15*prm%sum_N_sl + 1:16*prm%sum_N_sl,1:Nmembers)
 
-    allocate(dst%tau_pass(prm%sum_N_sl,Nconstituents),source=0.0_pReal)
+    allocate(dst%tau_pass(prm%sum_N_sl,Nmembers),source=0.0_pReal)
-    allocate(dst%tau_back(prm%sum_N_sl,Nconstituents),source=0.0_pReal)
+    allocate(dst%tau_back(prm%sum_N_sl,Nmembers),source=0.0_pReal)
     end associate
 
-    if (Nconstituents > 0) call stateInit(ini,ph,Nconstituents)
+    if (Nmembers > 0) call stateInit(ini,ph,Nmembers)
     plasticState(ph)%state0 = plasticState(ph)%state
 
 !--------------------------------------------------------------------------------------------------
@@ -527,7 +527,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
     if(.not. myPlasticity(ph)) cycle
 
     phase => phases%get(ph)
-    Nconstituents = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseAt2 == ph)
     l = 0
     do t = 1,4
       do s = 1,param(ph)%sum_N_sl
@@ -1406,7 +1406,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
     me, &
     neighbor_e, &                                                                                   ! element index of my neighbor
     neighbor_i, &                                                                                   ! integration point index of my neighbor
-    neighbor_me, &                                                                                   
+    neighbor_me, &
     neighbor_phase, &
     ns, &                                                                                           ! number of active slip systems
     s1, &                                                                                           ! slip system index (me)
@@ -1579,13 +1579,13 @@ end subroutine plastic_nonlocal_results
 !--------------------------------------------------------------------------------------------------
 !> @brief populates the initial dislocation density
 !--------------------------------------------------------------------------------------------------
-subroutine stateInit(ini,phase,Nconstituents)
+subroutine stateInit(ini,phase,Nmembers)
 
   type(tInitialParameters) :: &
     ini
   integer,intent(in) :: &
     phase, &
-    Nconstituents
+    Nmembers
   integer :: &
     i, &
     e, &
@@ -1602,7 +1602,7 @@ subroutine stateInit(ini,phase,Nconstituents)
     totalVolume, &
     densityBinning, &
     minimumIpVolume
-  real(pReal), dimension(Nconstituents) :: &
+  real(pReal), dimension(Nmembers) :: &
     volume
 
 
@@ -1622,13 +1622,13 @@ subroutine stateInit(ini,phase,Nconstituents)
     meanDensity = 0.0_pReal
     do while(meanDensity < ini%random_rho_u)
       call random_number(rnd)
-      phasemember = nint(rnd(1)*real(Nconstituents,pReal) + 0.5_pReal)
+      phasemember = nint(rnd(1)*real(Nmembers,pReal) + 0.5_pReal)
       s           = nint(rnd(2)*real(sum(ini%N_sl),pReal)*4.0_pReal + 0.5_pReal)
       meanDensity = meanDensity + densityBinning * volume(phasemember) / totalVolume
       stt%rhoSglMobile(s,phasemember) = densityBinning
     enddo
   else                                ! homogeneous distribution with noise
-    do e = 1, Nconstituents
+    do e = 1, Nmembers
       do f = 1,size(ini%N_sl,1)
         from = 1 + sum(ini%N_sl(1:f-1))
         upto = sum(ini%N_sl(1:f))
@@ -1809,7 +1809,7 @@ pure function getRho0(ph,me)
     getRho0(:,mob) = max(getRho0(:,mob),0.0_pReal)
     getRho0(:,dip) = max(getRho0(:,dip),0.0_pReal)
 
-    where(abs(getRho0) < max(prm%rho_min/geom(ph)%V_0(me)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
+    where (abs(getRho0) < max(prm%rho_min/geom(ph)%V_0(me)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
       getRho0 = 0.0_pReal
 
   end associate
@@ -1822,16 +1822,13 @@ subroutine storeGeometry(ph)
   integer, intent(in) :: ph
 
   integer :: ip, el, ce, co
+  real(pReal), dimension(:), allocatable :: V
 
-  ce = 0
+
-  do el = 1, size(material_homogenizationMemberAt,2)
+  V = reshape(IPvolume,[product(shape(IPvolume))])
-    do ip = 1, size(material_homogenizationMemberAt,1)
+  do ce = 1, size(material_homogenizationMemberAt2,1)
-      ce = ce + 1
+    do co = 1, homogenization_maxNconstituents
-      do co = 1, homogenization_maxNconstituents
+      if (material_phaseAt2(co,ce) == ph) geom(ph)%V_0(material_phaseMemberAt2(co,ce)) = V(ce)
-        if(material_phaseAt2(co,ce) == ph) then
-           geom(ph)%V_0(material_phaseMemberAt2(co,ce)) = IPvolume(ip,el)
-        endif
-      enddo
     enddo
   enddo
 

src/phase_mechanical_plastic_phenopowerlaw.f90

@@ -71,7 +71,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
     ph, i, &
-    Nconstituents, &
+    Nmembers, &
     sizeState, sizeDotState, &
     startIndex, endIndex
   integer,     dimension(:), allocatable :: &
@@ -223,20 +223,20 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nconstituents = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseAt2 == ph)
     sizeDotState = size(['xi_sl   ','gamma_sl']) * prm%sum_N_sl &
                  + size(['xi_tw   ','gamma_tw']) * prm%sum_N_tw
     sizeState = sizeDotState
 
 
-    call phase_allocateState(plasticState(ph),Nconstituents,sizeState,sizeDotState,0)
+    call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,0)
 
 !--------------------------------------------------------------------------------------------------
 ! state aliases and initialization
     startIndex = 1
     endIndex   = prm%sum_N_sl
     stt%xi_slip => plasticState(ph)%state   (startIndex:endIndex,:)
-    stt%xi_slip =  spread(xi_0_sl, 2, Nconstituents)
+    stt%xi_slip =  spread(xi_0_sl, 2, Nmembers)
     dot%xi_slip => plasticState(ph)%dotState(startIndex:endIndex,:)
     plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
     if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi'
@@ -244,7 +244,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
     startIndex = endIndex + 1
     endIndex   = endIndex + prm%sum_N_tw
     stt%xi_twin => plasticState(ph)%state   (startIndex:endIndex,:)
-    stt%xi_twin =  spread(xi_0_tw, 2, Nconstituents)
+    stt%xi_twin =  spread(xi_0_tw, 2, Nmembers)
     dot%xi_twin => plasticState(ph)%dotState(startIndex:endIndex,:)
     plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
     if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi'

src/phase_thermal.f90

@@ -15,13 +15,13 @@ submodule(phase) thermal
     THERMAL_EXTERNALHEAT_ID
   end enum
 
-  type :: tDataContainer
+  type :: tDataContainer             ! ?? not very telling name. Better: "fieldQuantities" ??
     real(pReal), dimension(:), allocatable :: T, dot_T
   end type tDataContainer
   integer(kind(THERMAL_UNDEFINED_ID)),  dimension(:,:), allocatable :: &
     thermal_source
 
-  type(tDataContainer), dimension(:), allocatable :: current
+  type(tDataContainer), dimension(:), allocatable :: current          ! ?? not very telling name. Better: "field" ??
 
   integer :: thermal_source_maxSizeDotState
 
@@ -78,41 +78,36 @@ module subroutine thermal_init(phases)
 
   integer :: &
     ph, so, &
-    Nconstituents
+    Nmembers
 
 
   print'(/,a)', ' <<<+-  phase:thermal init  -+>>>'
 
   allocate(current(phases%length))
 
-  allocate(thermalState (phases%length))
+  allocate(thermalState(phases%length))
   allocate(thermal_Nsources(phases%length),source = 0)
 
   do ph = 1, phases%length
-
+    Nmembers = count(material_phaseAt2 == ph)
-    Nconstituents = count(material_phaseAt2 == ph)
+    allocate(current(ph)%T(Nmembers),source=300.0_pReal)
-
+    allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal)
-    allocate(current(ph)%T(Nconstituents),source=300.0_pReal)
-    allocate(current(ph)%dot_T(Nconstituents),source=0.0_pReal)
     phase => phases%get(ph)
-    if(phase%contains('thermal')) then
+    thermal => phase%get('thermal',defaultVal=emptyDict)
-      thermal => phase%get('thermal')
+    sources => thermal%get('source',defaultVal=emptyList)
-      sources => thermal%get('source',defaultVal=emptyList)
+    thermal_Nsources(ph) = sources%length
-
-      thermal_Nsources(ph) = sources%length
-    endif
     allocate(thermalstate(ph)%p(thermal_Nsources(ph)))
   enddo
 
   allocate(thermal_source(maxval(thermal_Nsources),phases%length), source = THERMAL_UNDEFINED_ID)
 
-  if(maxval(thermal_Nsources) /= 0) then
+  if (maxval(thermal_Nsources) /= 0) then
     where(dissipation_init (maxval(thermal_Nsources))) thermal_source = THERMAL_DISSIPATION_ID
     where(externalheat_init(maxval(thermal_Nsources))) thermal_source = THERMAL_EXTERNALHEAT_ID
   endif
 
   thermal_source_maxSizeDotState = 0
-  PhaseLoop2:do ph = 1,phases%length
+  do ph = 1,phases%length
 
     do so = 1,thermal_Nsources(ph)
       thermalState(ph)%p(so)%state  = thermalState(ph)%p(so)%state0
@@ -120,7 +115,7 @@ module subroutine thermal_init(phases)
 
     thermal_source_maxSizeDotState  = max(thermal_source_maxSizeDotState, &
                                           maxval(thermalState(ph)%p%sizeDotState))
-  enddo PhaseLoop2
+  enddo
 
 end subroutine thermal_init
 
@@ -145,18 +140,17 @@ module subroutine phase_thermal_getRate(TDot, ph,me)
   do so = 1, thermal_Nsources(ph)
    select case(thermal_source(so,ph))
      case (THERMAL_DISSIPATION_ID)
-      call dissipation_getRate(my_Tdot, ph,me)
+       call dissipation_getRate(my_Tdot, ph,me)
 
      case (THERMAL_EXTERNALHEAT_ID)
-      call externalheat_getRate(my_Tdot, ph,me)
+       call externalheat_getRate(my_Tdot, ph,me)
 
      case default
-      my_Tdot = 0.0_pReal
+       my_Tdot = 0.0_pReal
    end select
    Tdot = Tdot + my_Tdot
   enddo
 
-
 end subroutine phase_thermal_getRate
 
 
@@ -185,7 +179,7 @@ function phase_thermal_collectDotState(ph,me) result(broken)
 end function phase_thermal_collectDotState
 
 
-module function thermal_stress(Delta_t,ph,me) result(converged_)
+module function thermal_stress(Delta_t,ph,me) result(converged_)           ! ?? why is this called "stress" when it seems closer to "updateState" ??
 
   real(pReal), intent(in) :: Delta_t
   integer, intent(in) :: ph, me
@@ -212,7 +206,7 @@ function integrateThermalState(Delta_t, ph,me) result(broken)
     sizeDotState
 
   broken = phase_thermal_collectDotState(ph,me)
-  if(broken) return
+  if (broken) return
 
   do so = 1, thermal_Nsources(ph)
     sizeDotState = thermalState(ph)%p(so)%sizeDotState
@@ -301,14 +295,12 @@ function thermal_active(source_label,src_length)  result(active_source)
   allocate(active_source(src_length,phases%length), source = .false. )
   do p = 1, phases%length
     phase => phases%get(p)
-    if (phase%contains('thermal')) then
+    thermal =>  phase%get('thermal',defaultVal=emptyDict)
-      thermal =>  phase%get('thermal',defaultVal=emptyList)
+    sources =>  thermal%get('source',defaultVal=emptyList)
-      sources =>  thermal%get('source',defaultVal=emptyList)
+    do s = 1, sources%length
-      do s = 1, sources%length
+      src => sources%get(s)
-        src => sources%get(s)
+      active_source(s,p) = src%get_asString('type') == source_label
-        if(src%get_asString('type') == source_label) active_source(s,p) = .true.
+    enddo
-      enddo
-    endif
   enddo
 
 

src/phase_thermal_dissipation.f90

@@ -31,7 +31,7 @@ module function dissipation_init(source_length) result(mySources)
     phase, &
     sources, thermal, &
     src
-  integer :: so,Nconstituents,ph
+  integer :: so,Nmembers,ph
 
 
   mySources = thermal_active('dissipation',source_length)
@@ -54,8 +54,8 @@ module function dissipation_init(source_length) result(mySources)
           src => sources%get(so)
 
           prm%kappa = src%get_asFloat('kappa')
-          Nconstituents = count(material_phaseAt2 == ph)
+          Nmembers = count(material_phaseAt2 == ph)
-          call phase_allocateState(thermalState(ph)%p(so),Nconstituents,0,0,0)
+          call phase_allocateState(thermalState(ph)%p(so),Nmembers,0,0,0)
 
         end associate
       endif

src/phase_thermal_externalheat.f90

@@ -38,7 +38,7 @@ module function externalheat_init(source_length) result(mySources)
     phase, &
     sources, thermal, &
     src
-  integer :: so,Nconstituents,ph
+  integer :: so,Nmembers,ph
 
 
   mySources = thermal_active('externalheat',source_length)
@@ -67,8 +67,8 @@ module function externalheat_init(source_length) result(mySources)
 
           prm%f_T = src%get_asFloats('f_T',requiredSize = size(prm%t_n))
 
-          Nconstituents = count(material_phaseAt2 == ph)
+          Nmembers = count(material_phaseAt2 == ph)
-          call phase_allocateState(thermalState(ph)%p(so),Nconstituents,1,1,0)
+          call phase_allocateState(thermalState(ph)%p(so),Nmembers,1,1,0)
         end associate
       endif
     enddo