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DAMASK_EICMD
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Merge branch 'development' into YAML-improvements

This commit is contained in:
Sharan Roongta 2020-10-05 22:37:47 +02:00
parent 6dff0396b6 e5151999e8
commit 2bd4e79a37
93 changed files with 389169 additions and 3265 deletions
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56
.gitlab-ci.yml
View File

@ -239,6 +239,16 @@ Compile_Intel_Prepare:
- release - release
################################################################################################### ###################################################################################################
Pytest_grid:
stage: grid
script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel
- cd pytest
- pytest
except:
- master
- release
Thermal: Thermal:
stage: grid stage: grid
script: Thermal/test.py script: Thermal/test.py
@ -253,27 +263,6 @@ grid_parsingArguments:
- master - master
- release - release
StateIntegration_compareVariants:
stage: grid
script: StateIntegration_compareVariants/test.py
except:
- master
- release
nonlocal_densityConservation:
stage: grid
script: nonlocal_densityConservation/test.py
except:
- master
- release
RGC_DetectChanges:
stage: grid
script: RGC_DetectChanges/test.py
except:
- master
- release
Nonlocal_Damage_DetectChanges: Nonlocal_Damage_DetectChanges:
stage: grid stage: grid
script: Nonlocal_Damage_DetectChanges/test.py script: Nonlocal_Damage_DetectChanges/test.py
@ -302,15 +291,6 @@ grid_all_loadCaseRotation:
- master - master
- release - release
grid_mech_MPI:
stage: grid
script:
- module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel
- grid_mech_MPI/test.py
except:
- master
- release
grid_all_restartMPI: grid_all_restartMPI:
stage: grid stage: grid
script: script:
@ -327,13 +307,6 @@ Plasticity_DetectChanges:
- master - master
- release - release
Homogenization:
stage: grid
script: Homogenization/test.py
except:
- master
- release
Phenopowerlaw_singleSlip: Phenopowerlaw_singleSlip:
stage: grid stage: grid
script: Phenopowerlaw_singleSlip/test.py script: Phenopowerlaw_singleSlip/test.py
@ -341,15 +314,6 @@ Phenopowerlaw_singleSlip:
- master - master
- release - release
Pytest_grid:
stage: grid
script:
- cd pytest
- pytest
except:
- master
- release
################################################################################################### ###################################################################################################
Marc_compileIfort: Marc_compileIfort:
stage: compileMarc stage: compileMarc

8
Makefile
View File

@ -9,18 +9,10 @@ all: grid mesh processing
.PHONY: grid .PHONY: grid
grid: build/grid grid: build/grid
@(cd build/grid;make -j${DAMASK_NUM_THREADS} all install;) @(cd build/grid;make -j${DAMASK_NUM_THREADS} all install;)
@rm -f ${DAMASK_ROOT}/bin/DAMASK_spectral > /dev/null || true
@ln -s ${DAMASK_ROOT}/bin/DAMASK_grid ${DAMASK_ROOT}/bin/DAMASK_spectral || true
.PHONY: spectral
spectral: grid
.PHONY: mesh .PHONY: mesh
mesh: build/mesh mesh: build/mesh
@(cd build/mesh; make -j${DAMASK_NUM_THREADS} all install;) @(cd build/mesh; make -j${DAMASK_NUM_THREADS} all install;)
@rm -f ${DAMASK_ROOT}/bin/DAMASK_FEM > /dev/null || true
@ln -s ${DAMASK_ROOT}/bin/DAMASK_mesh ${DAMASK_ROOT}/bin/DAMASK_FEM || true
.PHONY: FEM
FEM: mesh
.PHONY: build/grid .PHONY: build/grid
build/grid: build/grid:

2
PRIVATE

@ -1 +1 @@
Subproject commit 3444f5334c1c6c05b781e0e25bbcb658d9ce7c5d Subproject commit 64e62f805b5ad784e3397ee5f735aaeb3cc134c2

2
VERSION
View File

@ -1 +1 @@
v3.0.0-alpha-292-g14bfaa60c v3.0.0-alpha-449-g37dfd32f5

63
examples/ConfigFiles/numerics.yaml
View File

@ -3,27 +3,27 @@
homogenization: homogenization:
mech: mech:
RGC: RGC:
atol: 1.0e+4 # absolute tolerance of RGC residuum (in Pa) atol: 1.0e+4 # absolute tolerance of RGC residuum (in Pa)
rtol: 1.0e-3 # relative ... rtol: 1.0e-3 # relative ...
amax: 1.0e+10 # absolute upper-limit of RGC residuum (in Pa) amax: 1.0e+10 # absolute upper-limit of RGC residuum (in Pa)
rmax: 1.0e+2 # relative ... rmax: 1.0e+2 # relative ...
perturbpenalty: 1.0e-7 # perturbation for computing penalty tangent perturbpenalty: 1.0e-7 # perturbation for computing penalty tangent
relevantmismatch: 1.0e-5 # minimum threshold of mismatch relevantmismatch: 1.0e-5 # minimum threshold of mismatch
viscositypower: 1.0e+0 # power (sensitivity rate) of numerical viscosity in RGC scheme viscositypower: 1.0e+0 # power (sensitivity rate) of numerical viscosity in RGC scheme
viscositymodulus: 0.0e+0 # stress modulus of RGC numerical viscosity (zero = without numerical viscosity) viscositymodulus: 0.0e+0 # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
# suggestion: larger than the aTol_RGC but still far below the expected flow stress of material # suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
refrelaxationrate: 1.0e-3 # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher) refrelaxationrate: 1.0e-3 # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
maxrelaxationrate: 1.0e+0 # threshold of maximum relaxation vector increment (if exceed this then cutback) maxrelaxationrate: 1.0e+0 # threshold of maximum relaxation vector increment (if exceed this then cutback)
maxvoldiscrepancy: 1.0e-5 # maximum allowable relative volume discrepancy maxvoldiscrepancy: 1.0e-5 # maximum allowable relative volume discrepancy
voldiscrepancymod: 1.0e+12 voldiscrepancymod: 1.0e+12
discrepancypower: 5.0 discrepancypower: 5.0
generic: generic:
subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in homogenization subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in homogenization
subStepSize: 0.25 # size of substep when cutback introduced in homogenization (value between 0 and 1) subStepSize: 0.25 # size of substep when cutback introduced in homogenization (value between 0 and 1)
stepIncrease: 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1) stepIncrease: 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1)
nMPstate: 10 # materialpoint state loop limit nMPstate: 10 # materialpoint state loop limit
grid: grid:
eps_div_atol: 1.0e-3 # absolute tolerance for fulfillment of stress equilibrium eps_div_atol: 1.0e-3 # absolute tolerance for fulfillment of stress equilibrium
@ -39,30 +39,30 @@ grid:
itmax: 250 # Maximum iteration number itmax: 250 # Maximum iteration number
itmin: 2 # Minimum iteration number itmin: 2 # Minimum iteration number
fftw_timelimit: -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit fftw_timelimit: -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
fftw_plan_mode: FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag fftw_plan_mode: FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
maxStaggeredIter: 10 # max number of field level staggered iterations maxStaggeredIter: 10 # max number of field level staggered iterations
memory_efficient: 1 # Precalculate Gamma-operator (81 double per point) memory_efficient: 1 # Precalculate Gamma-operator (81 double per point)
update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1) update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
divergence_correction: 2 # Use size-independent divergence criterion divergence_correction: 2 # Use size-independent divergence criterion
derivative: continuous # Approximation used for derivatives in Fourier space derivative: continuous # Approximation used for derivatives in Fourier space
solver: Basic # Type of spectral solver (BasicPETSc/Polarisation/FEM) solver: Basic # Type of spectral solver (BasicPETSc/Polarisation/FEM)
petsc_options: -snes_type ngmres -snes_ngmres_anderson # PetSc solver options petsc_options: -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
mesh: mesh:
maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc) maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
maxStaggeredIter: 10 # max number of field level staggered iterations maxStaggeredIter: 10 # max number of field level staggered iterations
structorder: 2 # order of displacement shape functions (when mesh is defined) structorder: 2 # order of displacement shape functions (when mesh is defined)
bbarstabilisation: false bbarstabilisation: false
integrationorder: 2 # order of quadrature rule required (when mesh is defined) integrationorder: 2 # order of quadrature rule required (when mesh is defined)
itmax: 250 # Maximum iteration number itmax: 250 # Maximum iteration number
itmin: 2 # Minimum iteration number itmin: 2 # Minimum iteration number
eps_struct_atol: 1.0e-10 # absolute tolerance for mechanical equilibrium eps_struct_atol: 1.0e-10 # absolute tolerance for mechanical equilibrium
eps_struct_rtol: 1.0e-4 # relative tolerance for mechanical equilibrium eps_struct_rtol: 1.0e-4 # relative tolerance for mechanical equilibrium
crystallite: crystallite:
subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in crystallite subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in crystallite
subStepSize: 0.25 # size of substep when cutback introduced in crystallite (value between 0 and 1) subStepSize: 0.25 # size of substep when cutback introduced in crystallite (value between 0 and 1)
@ -78,12 +78,9 @@ crystallite:
iJacoLpresiduum: 1 # frequency of Jacobian update of residuum in Lp iJacoLpresiduum: 1 # frequency of Jacobian update of residuum in Lp
commercialFEM: commercialFEM:
ijacostiffness: 1 # frequency of stiffness update
unitlength: 1 # physical length of one computational length unit unitlength: 1 # physical length of one computational length unit
generic: generic:
charLength: 1.0 # characteristic length scale for gradient problems. charLength: 1.0 # characteristic length scale for gradient problems.
random_seed: 0 # fixed seeding for pseudo-random number generator, Default 0: use random seed. random_seed: 0 # fixed seeding for pseudo-random number generator, Default 0: use random seed.
residualStiffness: 1.0e-6 # non-zero residual damage. residualStiffness: 1.0e-6 # non-zero residual damage.

212
examples/SpectralMethod/Polycrystal/material.yaml
View File

@ -1,115 +1,110 @@
--- ---
homogenization: homogenization:
SX: SX:
mech: {type: mech: {type: none}
none}
microstructure:
- constituents:
- fraction: 1.0
orientation: [1.0, 0.0, 0.0, 0.0]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.7936696712125002, -0.28765777461664166,
-0.3436487135089419, 0.4113964260949434]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.28645844315788244,
material:
- constituents:
- fraction: 1.0
O: [1.0, 0.0, 0.0, 0.0]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.33012772942625784, -0.6781865350268957, 0.6494525351030648, 0.09638521992649676]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.43596817439583935, -0.5982537129781701, 0.046599032277502436, 0.6707106499919265]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.169734823419553, -0.699615227367322, -0.6059581215838098, -0.33844257746495854]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.9698864809294915, 0.1729052643205874, -0.15948307917616958, 0.06315956884687175]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.46205660912967883, 0.3105054068891252, -0.617849551030653, 0.555294529545738]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.4512443497461787, -0.7636045534540555, -0.04739348426715133, -0.45939142396805815]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.2161856212656443, -0.6581450184826598, -0.5498086209601588, 0.4667112513346289]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.8753220715350803, -0.4561599367657419, -0.13298279533852678, -0.08969369719975541]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.11908260752431069, 0.18266024809834172, -0.7144822594012615, -0.664807992845101]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.751104669484278, 0.5585633382623958, -0.34579336397009175, 0.06538900566860861]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.08740438971703973, 0.8991264096610437, -0.4156704205935976, 0.10559485570696363]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.5584325870096193, 0.6016408353068798, -0.14280340445801173, 0.5529814994483859]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.4052725440888093, 0.25253073423599154, 0.5693263597910454, -0.669215876471182]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.7570164606888676, 0.15265448024694664, -0.5998021466848317, 0.20942796551297105]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.6987659297138081, -0.132172211261028, -0.19693254724422338, 0.6748883269678543]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.7729330445886478, 0.21682179052722322, -0.5207379472917645, 0.2905078484066341]
phase: Aluminum
homogenization: SX
-0.022571491243423537,
-0.467933059311115, -0.8357456192708106]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.33012772942625784, -0.6781865350268957, 0.6494525351030648, 0.09638521992649676]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.43596817439583935, -0.5982537129781701, 0.046599032277502436, 0.6707106499919265]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.169734823419553, -0.699615227367322, -0.6059581215838098, -0.33844257746495854]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.9698864809294915, 0.1729052643205874, -0.15948307917616958, 0.06315956884687175]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.46205660912967883, 0.3105054068891252, -0.617849551030653, 0.555294529545738]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.4512443497461787, -0.7636045534540555, -0.04739348426715133, -0.45939142396805815]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.2161856212656443, -0.6581450184826598, -0.5498086209601588, 0.4667112513346289]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.8753220715350803, -0.4561599367657419, -0.13298279533852678, -0.08969369719975541]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.11908260752431069, 0.18266024809834172, -0.7144822594012615, -0.664807992845101]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.751104669484278, 0.5585633382623958, -0.34579336397009175, 0.06538900566860861]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.08740438971703973, 0.8991264096610437, -0.4156704205935976, 0.10559485570696363]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.5584325870096193, 0.6016408353068798, -0.14280340445801173, 0.5529814994483859]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.4052725440888093, 0.25253073423599154, 0.5693263597910454, -0.669215876471182]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.7570164606888676, 0.15265448024694664, -0.5998021466848317, 0.20942796551297105]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.6987659297138081, -0.132172211261028, -0.19693254724422338, 0.6748883269678543]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.7729330445886478, 0.21682179052722322, -0.5207379472917645, 0.2905078484066341]
phase: Aluminum
homogenization: SX
phase: phase:
Aluminum: Aluminum:
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke} elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
@ -125,7 +120,6 @@ phase:
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4] h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20 n_sl: 20
output: [xi_sl] output: [xi_sl]
type: phenopowerlaw
xi_0_sl: [31e6] xi_0_sl: [31e6]
xi_inf_sl: [63e6] xi_inf_sl: [63e6]
type: phenopowerlaw

0
processing/post/vtk2ang.py → processing/legacy/vtk2ang.py
View File

161
processing/post/filterTable.py
View File

@ -1,161 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from optparse import OptionParser
import re
import fnmatch
import math # noqa
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
def sortingList(labels,whitelistitems):
indices = []
names = []
for label in labels:
if re.match(r'^\d+_',label):
indices.append(int(label.split('_',1)[0]))
names.append(label.split('_',1)[1])
else:
indices.append(0)
names.append(label)
return [indices,names,whitelistitems]
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Filter rows according to condition and columns by either white or black listing.
Examples:
Every odd row if x coordinate is positive -- " #ip.x# >= 0.0 and #_row_#%2 == 1 ).
All rows where label 'foo' equals 'bar' -- " #s#foo# == 'bar' "
""", version = scriptID)
parser.add_option('-w','--white',
dest = 'whitelist',
action = 'extend', metavar = '<string LIST>',
help = 'whitelist of column labels (a,b,c,...)')
parser.add_option('-b','--black',
dest = 'blacklist',
action = 'extend', metavar='<string LIST>',
help = 'blacklist of column labels (a,b,c,...)')
parser.add_option('-c','--condition',
dest = 'condition', metavar='string',
help = 'condition to filter rows')
parser.set_defaults(condition = None,
)
(options,filenames) = parser.parse_args()
# --- loop over input files -------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try:
table = damask.ASCIItable(name = name)
except IOError:
continue
damask.util.report(scriptName,name)
# ------------------------------------------ assemble info ---------------------------------------
table.head_read()
# ------------------------------------------ process data ---------------------------------------
specials = { \
'_row_': 0,
}
labels = []
positions = []
for position,label in enumerate(table.labels(raw = True)):
if (options.whitelist is None or any([ position in table.label_indexrange(needle) \
or fnmatch.fnmatch(label,needle) for needle in options.whitelist])) \
and (options.blacklist is None or not any([ position in table.label_indexrange(needle) \
or fnmatch.fnmatch(label,needle) for needle in options.blacklist])): # a label to keep?
labels.append(label) # remember name...
positions.append(position) # ...and position
if len(labels) > 0 and options.whitelist is not None and options.blacklist is None: # check whether reordering is possible
whitelistitem = np.zeros(len(labels),dtype=int)
for i,label in enumerate(labels): # check each selected label
match = [ positions[i] in table.label_indexrange(needle) \
or fnmatch.fnmatch(label,needle) for needle in options.whitelist] # which whitelist items do match it
whitelistitem[i] = match.index(True) if np.sum(match) == 1 else -1 # unique match to a whitelist item --> store which
order = range(len(labels)) if np.any(whitelistitem < 0) \
else np.lexsort(sortingList(labels,whitelistitem)) # reorder if unique, i.e. no "-1" in whitelistitem
else:
order = range(len(labels)) # maintain original order of labels
# --------------------------------------- evaluate condition ---------------------------------------
if options.condition is not None:
condition = options.condition # copy per file, since might be altered inline
breaker = False
for position,(all,marker,column) in enumerate(set(re.findall(r'#(([s]#)?(.+?))#',condition))): # find three groups
idx = table.label_index(column)
dim = table.label_dimension(column)
if idx < 0 and column not in specials:
damask.util.croak('column "{}" not found.'.format(column))
breaker = True
else:
if column in specials:
replacement = 'specials["{}"]'.format(column)
elif dim == 1: # scalar input
replacement = '{}(table.data[{}])'.format({ '':'float',
's#':'str'}[marker],idx) # take float or string value of data column
elif dim > 1: # multidimensional input (vector, tensor, etc.)
replacement = 'np.array(table.data[{}:{}],dtype=float)'.format(idx,idx+dim) # use (flat) array representation
condition = condition.replace('#'+all+'#',replacement)
if breaker: continue # found mistake in condition evaluation --> next file
# ------------------------------------------ assemble header ---------------------------------------
table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
table.labels_clear()
table.labels_append(np.array(labels)[order]) # update with new label set
table.head_write()
# ------------------------------------------ process and output data ------------------------------------------
positions = np.array(positions)[order]
atOnce = options.condition is None
if atOnce: # read full array and filter columns
try:
table.data_readArray(positions+1) # read desired columns (indexed 1,...)
table.data_writeArray() # directly write out
except Exception:
table.data_rewind()
atOnce = False # data contains items that prevent array chunking
if not atOnce: # read data line by line
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
specials['_row_'] += 1 # count row
if options.condition is None or eval(condition): # valid row ?
table.data = [table.data[position] for position in positions] # retain filtered columns
outputAlive = table.data_write() # output processed line
# ------------------------------------------ finalize output -----------------------------------------
table.close() # close input ASCII table (works for stdin)

8
processing/pre/geom_fromDREAM3D.py
View File

@ -52,16 +52,11 @@ parser.add_option('-q', '--quaternion',
type = 'string', type = 'string',
metavar='string', metavar='string',
help = 'name of the dataset containing pointwise/average orientation as quaternion [%default]') help = 'name of the dataset containing pointwise/average orientation as quaternion [%default]')
parser.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index to be used [%default]')
parser.set_defaults(pointwise = 'CellData', parser.set_defaults(pointwise = 'CellData',
quaternion = 'Quats', quaternion = 'Quats',
phase = 'Phases', phase = 'Phases',
microstructure = 'FeatureIds', microstructure = 'FeatureIds',
homogenization = 1,
) )
(options, filenames) = parser.parse_args() (options, filenames) = parser.parse_args()
@ -150,8 +145,7 @@ for name in filenames:
header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\ header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\
+ config_header + config_header
geom = damask.Geom(microstructure,size,origin, geom = damask.Geom(microstructure,size,origin,comments=header)
homogenization=options.homogenization,comments=header)
damask.util.croak(geom) damask.util.croak(geom)
geom.save_ASCII(os.path.splitext(name)[0]+'.geom',compress=False) geom.save_ASCII(os.path.splitext(name)[0]+'.geom',compress=False)

29
processing/pre/geom_fromMinimalSurface.py
View File

@ -4,8 +4,6 @@ import os
import sys import sys
from optparse import OptionParser from optparse import OptionParser
import numpy as np
import damask import damask
@ -13,14 +11,7 @@ scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version]) scriptID = ' '.join([scriptName,damask.version])
minimal_surfaces = ['primitive','gyroid','diamond'] minimal_surfaces = list(damask.Geom._minimal_surface.keys())
surface = {
'primitive': lambda x,y,z: np.cos(x)+np.cos(y)+np.cos(z),
'gyroid': lambda x,y,z: np.sin(x)*np.cos(y)+np.sin(y)*np.cos(z)+np.cos(x)*np.sin(z),
'diamond': lambda x,y,z: np.cos(x-y)*np.cos(z)+np.sin(x+y)*np.sin(z),
}
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# MAIN # MAIN
@ -52,10 +43,6 @@ parser.add_option('-p', '--periods',
dest = 'periods', dest = 'periods',
type = 'int', metavar = 'int', type = 'int', metavar = 'int',
help = 'number of repetitions of unit cell [%default]') help = 'number of repetitions of unit cell [%default]')
parser.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index to be used [%default]')
parser.add_option('--m', parser.add_option('--m',
dest = 'microstructure', dest = 'microstructure',
type = 'int', nargs = 2, metavar = 'int int', type = 'int', nargs = 2, metavar = 'int int',
@ -66,7 +53,6 @@ parser.set_defaults(type = minimal_surfaces[0],
periods = 1, periods = 1,
grid = (16,16,16), grid = (16,16,16),
size = (1.0,1.0,1.0), size = (1.0,1.0,1.0),
homogenization = 1,
microstructure = (1,2), microstructure = (1,2),
) )
@ -76,17 +62,8 @@ parser.set_defaults(type = minimal_surfaces[0],
name = None if filename == [] else filename[0] name = None if filename == [] else filename[0]
damask.util.report(scriptName,name) damask.util.report(scriptName,name)
x,y,z = np.meshgrid(options.periods*2.0*np.pi*(np.arange(options.grid[0])+0.5)/options.grid[0], geom=damask.Geom.from_minimal_surface(options.grid,options.size,options.type,options.threshold,
options.periods*2.0*np.pi*(np.arange(options.grid[1])+0.5)/options.grid[1], options.periods,options.microstructure)
options.periods*2.0*np.pi*(np.arange(options.grid[2])+0.5)/options.grid[2],
indexing='xy',sparse=True)
microstructure = np.where(options.threshold < surface[options.type](x,y,z),
options.microstructure[1],options.microstructure[0])
geom=damask.Geom(microstructure,options.size,
homogenization=options.homogenization,
comments=[scriptID + ' ' + ' '.join(sys.argv[1:])])
damask.util.croak(geom) damask.util.croak(geom)
geom.save_ASCII(sys.stdout if name is None else name,compress=False) geom.save_ASCII(sys.stdout if name is None else name,compress=False)

8
processing/pre/geom_fromOsteonGeometry.py
View File

@ -57,10 +57,6 @@ parser.add_option('-w', '--omega',
dest='omega', dest='omega',
type='float', metavar = 'float', type='float', metavar = 'float',
help='rotation angle around normal of osteon [%default]') help='rotation angle around normal of osteon [%default]')
parser.add_option( '--homogenization',
dest='homogenization',
type='int', metavar = 'int',
help='homogenization index to be used [%default]')
parser.set_defaults(canal = 25e-6, parser.set_defaults(canal = 25e-6,
osteon = 100e-6, osteon = 100e-6,
@ -70,7 +66,7 @@ parser.set_defaults(canal = 25e-6,
amplitude = 60, amplitude = 60,
size = (300e-6,300e-6), size = (300e-6,300e-6),
grid = (512,512), grid = (512,512),
homogenization = 1) )
(options,filename) = parser.parse_args() (options,filename) = parser.parse_args()
@ -139,7 +135,7 @@ header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\
+ config_header + config_header
geom = damask.Geom(microstructure.reshape(grid), geom = damask.Geom(microstructure.reshape(grid),
size,-size/2, size,-size/2,
homogenization=options.homogenization,comments=header) comments=header)
damask.util.croak(geom) damask.util.croak(geom)
geom.save_ASCII(sys.stdout if name is None else name,compress=False) geom.save_ASCII(sys.stdout if name is None else name,compress=False)

9
processing/pre/geom_fromTable.py
View File

@ -44,14 +44,9 @@ parser.add_option('--axes',
dest = 'axes', dest = 'axes',
type = 'string', nargs = 3, metavar = ' '.join(['string']*3), type = 'string', nargs = 3, metavar = ' '.join(['string']*3),
help = 'orientation coordinate frame in terms of position coordinate frame [+x +y +z]') help = 'orientation coordinate frame in terms of position coordinate frame [+x +y +z]')
parser.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index to be used [%default]')
parser.set_defaults(homogenization = 1, parser.set_defaults(pos = 'pos',
pos = 'pos',
) )
(options,filenames) = parser.parse_args() (options,filenames) = parser.parse_args()
@ -102,7 +97,7 @@ for name in filenames:
header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\ header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\
+ config_header + config_header
geom = damask.Geom(microstructure,size,origin, geom = damask.Geom(microstructure,size,origin,
homogenization=options.homogenization,comments=header) comments=header)
damask.util.croak(geom) damask.util.croak(geom)
geom.save_ASCII(sys.stdout if name is None else os.path.splitext(name)[0]+'.geom',compress=False) geom.save_ASCII(sys.stdout if name is None else os.path.splitext(name)[0]+'.geom',compress=False)

231
processing/pre/geom_fromVoronoiTessellation.py
View File

@ -1,231 +0,0 @@
#!/usr/bin/env python3
import os
import sys
import multiprocessing
from io import StringIO
from functools import partial
from optparse import OptionParser,OptionGroup
import numpy as np
from scipy import spatial
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
def findClosestSeed(seeds, weights, point):
return np.argmin(np.sum((np.broadcast_to(point,(len(seeds),3))-seeds)**2,axis=1) - weights)
def Laguerre_tessellation(grid, size, seeds, weights, origin = np.zeros(3), periodic = True, cpus = 2):
if periodic:
weights_p = np.tile(weights.squeeze(),27) # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
seeds_p = np.vstack((seeds -np.array([size[0],0.,0.]),seeds, seeds +np.array([size[0],0.,0.])))
seeds_p = np.vstack((seeds_p-np.array([0.,size[1],0.]),seeds_p,seeds_p+np.array([0.,size[1],0.])))
seeds_p = np.vstack((seeds_p-np.array([0.,0.,size[2]]),seeds_p,seeds_p+np.array([0.,0.,size[2]])))
coords = damask.grid_filters.cell_coord0(grid*3,size*3,-origin-size).reshape(-1,3)
else:
weights_p = weights.squeeze()
seeds_p = seeds
coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3)
if cpus > 1:
pool = multiprocessing.Pool(processes = cpus)
result = pool.map_async(partial(findClosestSeed,seeds_p,weights_p), [coord for coord in coords])
pool.close()
pool.join()
closest_seed = np.array(result.get()).reshape(-1,3)
else:
closest_seed= np.array([findClosestSeed(seeds_p,weights_p,coord) for coord in coords])
if periodic:
closest_seed = closest_seed.reshape(grid*3)
return closest_seed[grid[0]:grid[0]*2,grid[1]:grid[1]*2,grid[2]:grid[2]*2]%seeds.shape[0]
else:
return closest_seed
def Voronoi_tessellation(grid, size, seeds, origin = np.zeros(3), periodic = True):
coords = damask.grid_filters.cell_coord0(grid,size,-origin).reshape(-1,3)
KDTree = spatial.cKDTree(seeds,boxsize=size) if periodic else spatial.cKDTree(seeds)
devNull,closest_seed = KDTree.query(coords)
return closest_seed
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [seedfile(s)]', description = """
Generate geometry description and material configuration by tessellation of given seeds file.
""", version = scriptID)
group = OptionGroup(parser, "Tessellation","")
group.add_option('-l',
'--laguerre',
dest = 'laguerre',
action = 'store_true',
help = 'use Laguerre (weighted Voronoi) tessellation')
group.add_option('--cpus',
dest = 'cpus',
type = 'int', metavar = 'int',
help = 'number of parallel processes to use for Laguerre tessellation [%default]')
group.add_option('--nonperiodic',
dest = 'periodic',
action = 'store_false',
help = 'nonperiodic tessellation')
parser.add_option_group(group)
group = OptionGroup(parser, "Geometry","")
group.add_option('-g',
'--grid',
dest = 'grid',
type = 'int', nargs = 3, metavar = ' '.join(['int']*3),
help = 'a,b,c grid of hexahedral box')
group.add_option('-s',
'--size',
dest = 'size',
type = 'float', nargs = 3, metavar=' '.join(['float']*3),
help = 'x,y,z size of hexahedral box [1.0 1.0 1.0]')
group.add_option('-o',
'--origin',
dest = 'origin',
type = 'float', nargs = 3, metavar=' '.join(['float']*3),
help = 'origin of grid [0.0 0.0 0.0]')
parser.add_option_group(group)
group = OptionGroup(parser, "Seeds","")
group.add_option('-p',
'--pos', '--seedposition',
dest = 'pos',
type = 'string', metavar = 'string',
help = 'label of coordinates [%default]')
group.add_option('-w',
'--weight',
dest = 'weight',
type = 'string', metavar = 'string',
help = 'label of weights [%default]')
group.add_option('-m',
'--microstructure',
dest = 'microstructure',
type = 'string', metavar = 'string',
help = 'label of microstructures [%default]')
group.add_option('-e',
'--eulers',
dest = 'eulers',
type = 'string', metavar = 'string',
help = 'label of Euler angles [%default]')
group.add_option('--axes',
dest = 'axes',
type = 'string', nargs = 3, metavar = ' '.join(['string']*3),
help = 'orientation coordinate frame in terms of position coordinate frame')
parser.add_option_group(group)
group = OptionGroup(parser, "Configuration","")
group.add_option('--without-config',
dest = 'config',
action = 'store_false',
help = 'omit material configuration header')
group.add_option('--homogenization',
dest = 'homogenization',
type = 'int', metavar = 'int',
help = 'homogenization index to be used [%default]')
group.add_option('--phase',
dest = 'phase',
type = 'int', metavar = 'int',
help = 'phase index to be used [%default]')
parser.add_option_group(group)
parser.set_defaults(pos = 'pos',
weight = 'weight',
microstructure = 'microstructure',
eulers = 'euler',
homogenization = 1,
phase = 1,
cpus = 2,
laguerre = False,
periodic = True,
config = True,
)
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.load(StringIO(''.join(sys.stdin.read())) if name is None else name)
size = np.ones(3)
origin = np.zeros(3)
for line in table.comments:
items = line.lower().strip().split()
key = items[0] if items else ''
if key == 'grid':
grid = np.array([ int(dict(zip(items[1::2],items[2::2]))[i]) for i in ['a','b','c']])
elif key == 'size':
size = np.array([float(dict(zip(items[1::2],items[2::2]))[i]) for i in ['x','y','z']])
elif key == 'origin':
origin = np.array([float(dict(zip(items[1::2],items[2::2]))[i]) for i in ['x','y','z']])
if options.grid: grid = np.array(options.grid)
if options.size: size = np.array(options.size)
if options.origin: origin = np.array(options.origin)
seeds = table.get(options.pos)
grains = table.get(options.microstructure) if options.microstructure in table.labels else np.arange(len(seeds))+1
grainIDs = np.unique(grains).astype('i')
if options.eulers in table.labels:
eulers = table.get(options.eulers)
if options.laguerre:
indices = grains[Laguerre_tessellation(grid,size,seeds,table.get(options.weight),origin,
options.periodic,options.cpus)]
else:
indices = grains[Voronoi_tessellation (grid,size,seeds,origin,options.periodic)]
config_header = []
if options.config:
if options.eulers in table.labels:
config_header += ['<texture>']
for ID in grainIDs:
eulerID = np.nonzero(grains == ID)[0][0] # find first occurrence of this grain id
config_header += ['[Grain{}]'.format(ID),
'(gauss)\tphi1 {:.2f}\tPhi {:.2f}\tphi2 {:.2f}'.format(*eulers[eulerID])
]
if options.axes: config_header += ['axes\t{} {} {}'.format(*options.axes)]
config_header += ['<microstructure>']
for ID in grainIDs:
config_header += ['[Grain{}]'.format(ID),
'(constituent)\tphase {}\ttexture {}\tfraction 1.0'.format(options.phase,ID)
]
config_header += ['<!skip>']
header = [scriptID + ' ' + ' '.join(sys.argv[1:])]\
+ config_header
geom = damask.Geom(indices.reshape(grid),size,origin,
homogenization=options.homogenization,comments=header)
damask.util.croak(geom)
geom.save_ASCII(sys.stdout if name is None else os.path.splitext(name)[0]+'.geom',compress=False)

68
processing/pre/geom_grainGrowth.py
View File

@ -41,7 +41,7 @@ parser.add_option('-N', '--iterations',
help = 'curvature flow iterations [%default]') help = 'curvature flow iterations [%default]')
parser.add_option('-i', '--immutable', parser.add_option('-i', '--immutable',
action = 'extend', dest = 'immutable', metavar = '<int LIST>', action = 'extend', dest = 'immutable', metavar = '<int LIST>',
help = 'list of immutable microstructure indices') help = 'list of immutable material indices')
parser.add_option('--ndimage', parser.add_option('--ndimage',
dest = 'ndimage', action='store_true', dest = 'ndimage', action='store_true',
help = 'use ndimage.gaussian_filter in lieu of explicit FFT') help = 'use ndimage.gaussian_filter in lieu of explicit FFT')
@ -64,15 +64,15 @@ for name in filenames:
geom = damask.Geom.load_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name) geom = damask.Geom.load_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
grid_original = geom.get_grid() grid_original = geom.grid
damask.util.croak(geom) damask.util.croak(geom)
microstructure = np.tile(geom.microstructure,np.where(grid_original == 1, 2,1)) # make one copy along dimensions with grid == 1 material = np.tile(geom.material,np.where(grid_original == 1, 2,1)) # make one copy along dimensions with grid == 1
grid = np.array(microstructure.shape) grid = np.array(material.shape)
# --- initialize support data --------------------------------------------------------------------- # --- initialize support data ---------------------------------------------------------------------
# store a copy the initial microstructure to find locations of immutable indices # store a copy of the initial material indices to find locations of immutable indices
microstructure_original = np.copy(microstructure) material_original = np.copy(material)
if not options.ndimage: if not options.ndimage:
X,Y,Z = np.mgrid[0:grid[0],0:grid[1],0:grid[2]] X,Y,Z = np.mgrid[0:grid[0],0:grid[1],0:grid[2]]
@ -88,14 +88,14 @@ for name in filenames:
for smoothIter in range(options.N): for smoothIter in range(options.N):
interfaceEnergy = np.zeros(microstructure.shape,dtype=np.float32) interfaceEnergy = np.zeros(material.shape,dtype=np.float32)
for i in (-1,0,1): for i in (-1,0,1):
for j in (-1,0,1): for j in (-1,0,1):
for k in (-1,0,1): for k in (-1,0,1):
# assign interfacial energy to all voxels that have a differing neighbor (in Moore neighborhood) # assign interfacial energy to all voxels that have a differing neighbor (in Moore neighborhood)
interfaceEnergy = np.maximum(interfaceEnergy, interfaceEnergy = np.maximum(interfaceEnergy,
getInterfaceEnergy(microstructure,np.roll(np.roll(np.roll( getInterfaceEnergy(material,np.roll(np.roll(np.roll(
microstructure,i,axis=0), j,axis=1), k,axis=2))) material,i,axis=0), j,axis=1), k,axis=2)))
# periodically extend interfacial energy array by half a grid size in positive and negative directions # periodically extend interfacial energy array by half a grid size in positive and negative directions
periodic_interfaceEnergy = np.tile(interfaceEnergy,(3,3,3))[grid[0]//2:-grid[0]//2, periodic_interfaceEnergy = np.tile(interfaceEnergy,(3,3,3))[grid[0]//2:-grid[0]//2,
@ -129,13 +129,13 @@ for name in filenames:
iterations = int(round(options.d*2.))-1),# fat boundary iterations = int(round(options.d*2.))-1),# fat boundary
periodic_bulkEnergy[grid[0]//2:-grid[0]//2, # retain filled energy on fat boundary... periodic_bulkEnergy[grid[0]//2:-grid[0]//2, # retain filled energy on fat boundary...
grid[1]//2:-grid[1]//2, grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2], # ...and zero everywhere else grid[2]//2:-grid[2]//2], # ...and zero everywhere else
0.)).astype(np.complex64) * 0.)).astype(np.complex64) *
gauss).astype(np.float32) gauss).astype(np.float32)
periodic_diffusedEnergy = np.tile(diffusedEnergy,(3,3,3))[grid[0]//2:-grid[0]//2, periodic_diffusedEnergy = np.tile(diffusedEnergy,(3,3,3))[grid[0]//2:-grid[0]//2,
grid[1]//2:-grid[1]//2, grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2] # periodically extend the smoothed bulk energy grid[2]//2:-grid[2]//2] # periodically extend the smoothed bulk energy
# transform voxels close to interface region # transform voxels close to interface region
@ -143,33 +143,35 @@ for name in filenames:
return_distances = False, return_distances = False,
return_indices = True) # want index of closest bulk grain return_indices = True) # want index of closest bulk grain
periodic_microstructure = np.tile(microstructure,(3,3,3))[grid[0]//2:-grid[0]//2, periodic_material = np.tile(material,(3,3,3))[grid[0]//2:-grid[0]//2,
grid[1]//2:-grid[1]//2, grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2] # periodically extend the microstructure grid[2]//2:-grid[2]//2] # periodically extend the geometry
microstructure = periodic_microstructure[index[0], material = periodic_material[index[0],
index[1], index[1],
index[2]].reshape(2*grid)[grid[0]//2:-grid[0]//2, index[2]].reshape(2*grid)[grid[0]//2:-grid[0]//2,
grid[1]//2:-grid[1]//2, grid[1]//2:-grid[1]//2,
grid[2]//2:-grid[2]//2] # extent grains into interface region grid[2]//2:-grid[2]//2] # extent grains into interface region
# replace immutable microstructures with closest mutable ones # replace immutable materials with closest mutable ones
index = ndimage.morphology.distance_transform_edt(np.in1d(microstructure,options.immutable).reshape(grid), index = ndimage.morphology.distance_transform_edt(np.in1d(material,options.immutable).reshape(grid),
return_distances = False, return_distances = False,
return_indices = True) return_indices = True)
microstructure = microstructure[index[0], material = material[index[0],
index[1], index[1],
index[2]] index[2]]
immutable = np.zeros(microstructure.shape, dtype=np.bool) immutable = np.zeros(material.shape, dtype=np.bool)
# find locations where immutable microstructures have been in original structure # find locations where immutable materials have been in original structure
for micro in options.immutable: for micro in options.immutable:
immutable += microstructure_original == micro immutable += material_original == micro
# undo any changes involving immutable microstructures # undo any changes involving immutable materials
microstructure = np.where(immutable, microstructure_original,microstructure) material = np.where(immutable, material_original,material)
geom = geom.duplicate(microstructure[0:grid_original[0],0:grid_original[1],0:grid_original[2]]) damask.Geom(material = material[0:grid_original[0],0:grid_original[1],0:grid_original[2]],
geom.add_comments(scriptID + ' ' + ' '.join(sys.argv[1:])) size = geom.size,
origin = geom.origin,
geom.save_ASCII(sys.stdout if name is None else name,compress=False) comments = geom.comments + [scriptID + ' ' + ' '.join(sys.argv[1:])],
)\
.save_ASCII(sys.stdout if name is None else name,compress=False)

349
processing/pre/hybridIA_linODFsampling.py
View File

@ -1,349 +0,0 @@
#!/usr/bin/env python3
import os
import sys
import math
import random
from io import StringIO
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --- helper functions ---
def integerFactorization(i):
j = int(math.floor(math.sqrt(float(i))))
while j>1 and int(i)%j != 0:
j -= 1
return j
def binAsBins(bin,intervals):
"""Explode compound bin into 3D bins list."""
bins = [0]*3
bins[0] = (bin//(intervals[1] * intervals[2])) % intervals[0]
bins[1] = (bin//intervals[2]) % intervals[1]
bins[2] = bin % intervals[2]
return bins
def binsAsBin(bins,intervals):
"""Implode 3D bins into compound bin."""
return (bins[0]*intervals[1] + bins[1])*intervals[2] + bins[2]
def EulersAsBins(Eulers,intervals,deltas,center):
"""Return list of Eulers translated into 3D bins list."""
return [int((euler+(0.5-center)*delta)//delta)%interval \
for euler,delta,interval in zip(Eulers,deltas,intervals) \
]
def binAsEulers(bin,intervals,deltas,center):
"""Compound bin number translated into list of Eulers."""
Eulers = [0.0]*3
Eulers[2] = (bin%intervals[2] + center)*deltas[2]
Eulers[1] = (bin//intervals[2]%intervals[1] + center)*deltas[1]
Eulers[0] = (bin//(intervals[2]*intervals[1]) + center)*deltas[0]
return Eulers
def directInvRepetitions(probability,scale):
"""Calculate number of samples drawn by direct inversion."""
nDirectInv = 0
for bin in range(len(probability)): # loop over bins
nDirectInv += int(round(probability[bin]*scale)) # calc repetition
return nDirectInv
# ---------------------- sampling methods -----------------------------------------------------------------------
# ----- efficient algorithm ---------
def directInversion (ODF,nSamples):
"""ODF contains 'dV_V' (normalized to 1), 'center', 'intervals', 'limits' (in radians)."""
nOptSamples = max(ODF['nNonZero'],nSamples) # random subsampling if too little samples requested
nInvSamples = 0
repetition = [None]*ODF['nBins']
scaleLower = 0.0
nInvSamplesLower = 0
scaleUpper = float(nOptSamples)
incFactor = 1.0
nIter = 0
nInvSamplesUpper = directInvRepetitions(ODF['dV_V'],scaleUpper)
while (\
(scaleUpper-scaleLower > scaleUpper*1e-15 or nInvSamplesUpper < nOptSamples) and \
nInvSamplesUpper != nOptSamples \
): # closer match required?
if nInvSamplesUpper < nOptSamples:
scaleLower,scaleUpper = scaleUpper,scaleUpper+incFactor*(scaleUpper-scaleLower)/2.0
incFactor *= 2.0
nInvSamplesLower,nInvSamplesUpper = nInvSamplesUpper,directInvRepetitions(ODF['dV_V'],scaleUpper)
else:
scaleUpper = (scaleLower+scaleUpper)/2.0
incFactor = 1.0
nInvSamplesUpper = directInvRepetitions(ODF['dV_V'],scaleUpper)
nIter += 1
damask.util.croak('%i:(%12.11f,%12.11f) %i <= %i <= %i'%(nIter,scaleLower,scaleUpper,
nInvSamplesLower,nOptSamples,nInvSamplesUpper))
nInvSamples = nInvSamplesUpper
scale = scaleUpper
damask.util.croak('created set of %i samples (%12.11f) with scaling %12.11f delivering %i'%(nInvSamples,
float(nInvSamples)/nOptSamples-1.0,
scale,nSamples))
repetition = [None]*ODF['nBins'] # preallocate and clear
for bin in range(ODF['nBins']): # loop over bins
repetition[bin] = int(round(ODF['dV_V'][bin]*scale)) # calc repetition
# build set
set = [None]*nInvSamples
i = 0
for bin in range(ODF['nBins']):
set[i:i+repetition[bin]] = [bin]*repetition[bin] # fill set with bin, i.e. orientation
i += repetition[bin] # advance set counter
orientations = np.zeros((nSamples,3),'f')
reconstructedODF = np.zeros(ODF['nBins'],'f')
unitInc = 1.0/nSamples
for j in range(nSamples):
if (j == nInvSamples-1): ex = j
else: ex = int(round(random.uniform(j+0.5,nInvSamples-0.5)))
bin = set[ex]
Eulers = binAsEulers(bin,ODF['interval'],ODF['delta'],ODF['center'])
orientations[j] = np.degrees(Eulers)
reconstructedODF[bin] += unitInc
set[ex] = set[j] # exchange orientations
return orientations, reconstructedODF
# ----- trial and error algorithms ---------
def MonteCarloEulers (ODF,nSamples):
"""ODF contains 'dV_V' (normalized to 1), 'center', 'intervals', 'limits' (in radians)."""
countMC = 0
maxdV_V = max(ODF['dV_V'])
orientations = np.zeros((nSamples,3),'f')
reconstructedODF = np.zeros(ODF['nBins'],'f')
unitInc = 1.0/nSamples
for j in range(nSamples):
MC = maxdV_V*2.0
bin = 0
while MC > ODF['dV_V'][bin]:
countMC += 1
MC = maxdV_V*random.random()
Eulers = [limit*random.random() for limit in ODF['limit']]
bins = EulersAsBins(Eulers,ODF['interval'],ODF['delta'],ODF['center'])
bin = binsAsBin(bins,ODF['interval'])
orientations[j] = np.degrees(Eulers)
reconstructedODF[bin] += unitInc
return orientations, reconstructedODF, countMC
def MonteCarloBins (ODF,nSamples):
"""ODF contains 'dV_V' (normalized to 1), 'center', 'intervals', 'limits' (in radians)."""
countMC = 0
maxdV_V = max(ODF['dV_V'])
orientations = np.zeros((nSamples,3),'f')
reconstructedODF = np.zeros(ODF['nBins'],'f')
unitInc = 1.0/nSamples
for j in range(nSamples):
MC = maxdV_V*2.0
bin = 0
while MC > ODF['dV_V'][bin]:
countMC += 1
MC = maxdV_V*random.random()
bin = int(ODF['nBins'] * random.random())
Eulers = binAsEulers(bin,ODF['interval'],ODF['delta'],ODF['center'])
orientations[j] = np.degrees(Eulers)
reconstructedODF[bin] += unitInc
return orientations, reconstructedODF
def TothVanHoutteSTAT (ODF,nSamples):
"""ODF contains 'dV_V' (normalized to 1), 'center', 'intervals', 'limits' (in radians)."""
orientations = np.zeros((nSamples,3),'f')
reconstructedODF = np.zeros(ODF['nBins'],'f')
unitInc = 1.0/nSamples
selectors = [random.random() for i in range(nSamples)]
selectors.sort()
indexSelector = 0
cumdV_V = 0.0
countSamples = 0
for bin in range(ODF['nBins']) :
cumdV_V += ODF['dV_V'][bin]
while indexSelector < nSamples and selectors[indexSelector] < cumdV_V:
Eulers = binAsEulers(bin,ODF['interval'],ODF['delta'],ODF['center'])
orientations[countSamples] = np.degrees(Eulers)
reconstructedODF[bin] += unitInc
countSamples += 1
indexSelector += 1
damask.util.croak('created set of %i when asked to deliver %i'%(countSamples,nSamples))
return orientations, reconstructedODF
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description ="""
Transform linear binned ODF data into given number of orientations.
IA: integral approximation, STAT: Van Houtte, MC: Monte Carlo
""", version = scriptID)
algorithms = ['IA', 'STAT','MC']
parser.add_option('-n', '--nsamples',
dest = 'number',
type = 'int', metavar = 'int',
help = 'number of orientations to be generated [%default]')
parser.add_option('-a','--algorithm',
dest = 'algorithm',
choices = algorithms, metavar = 'string',
help = 'sampling algorithm {%s} [IA]'%(', '.join(algorithms)))
parser.add_option('-p','--phase',
dest = 'phase',
type = 'int', metavar = 'int',
help = 'phase index to be used [%default]')
parser.add_option('-r', '--rnd',
dest = 'randomSeed',
type = 'int', metavar = 'int', \
help = 'seed of random number generator [%default]')
parser.set_defaults(randomSeed = None,
number = 500,
algorithm = 'IA',
phase = 1,
ang = True,
)
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
for name in filenames:
damask.util.report(scriptName,name)
table = damask.Table.load(StringIO(''.join(sys.stdin.read())) if name is None else name)
randomSeed = int(os.urandom(4).hex(),16) if options.randomSeed is None else options.randomSeed # random seed per file
random.seed(randomSeed)
# --------------- figure out limits (left/right), delta, and interval -----------------------------
ODF = {}
eulers = table.get('euler')
limits = np.array([np.min(eulers,axis=0),np.max(eulers,axis=0)]) # min/max euler angles in degrees
ODF['limit'] = np.radians(limits[1,:]) # right hand limits in radians
ODF['center'] = 0.0 if all(limits[0,:]<1e-8) else 0.5 # vertex or cell centered
ODF['interval'] = np.array(list(map(len,[np.unique(eulers[:,i]) for i in range(3)])),'i') # steps are number of distict values
ODF['nBins'] = ODF['interval'].prod()
ODF['delta'] = np.radians(np.array(limits[1,0:3]-limits[0,0:3])/(ODF['interval']-1)) # step size
if eulers.shape[0] != ODF['nBins']:
damask.util.croak('expecting %i values but got %i'%(ODF['nBins'],eulers.shape[0]))
continue
# ----- build binnedODF array and normalize ------------------------------------------------------
sumdV_V = 0.0
ODF['dV_V'] = [None]*ODF['nBins']
ODF['nNonZero'] = 0
dg = ODF['delta'][0]*2.0*math.sin(ODF['delta'][1]/2.0)*ODF['delta'][2]
intensity = table.get('intensity')
for b in range(ODF['nBins']):
ODF['dV_V'][b] = \
max(0.0,intensity[b,0]) * dg * \
math.sin(((b//ODF['interval'][2])%ODF['interval'][1]+ODF['center'])*ODF['delta'][1])
if ODF['dV_V'][b] > 0.0:
sumdV_V += ODF['dV_V'][b]
ODF['nNonZero'] += 1
for b in range(ODF['nBins']):
ODF['dV_V'][b] /= sumdV_V # normalize dV/V
damask.util.croak(['non-zero fraction: %12.11f (%i/%i)'%(float(ODF['nNonZero'])/ODF['nBins'],
ODF['nNonZero'],
ODF['nBins']),
'Volume integral of ODF: %12.11f\n'%sumdV_V,
'Reference Integral: %12.11f\n'%(ODF['limit'][0]*ODF['limit'][2]*(1-math.cos(ODF['limit'][1]))),
])
Functions = {'IA': 'directInversion', 'STAT': 'TothVanHoutteSTAT', 'MC': 'MonteCarloBins'}
method = Functions[options.algorithm]
Orientations, ReconstructedODF = (globals()[method])(ODF,options.number)
# calculate accuracy of sample
squaredDiff = {'orig':0.0,method:0.0}
squaredRelDiff = {'orig':0.0,method:0.0}
mutualProd = {'orig':0.0,method:0.0}
indivSum = {'orig':0.0,method:0.0}
indivSquaredSum = {'orig':0.0,method:0.0}
for bin in range(ODF['nBins']):
squaredDiff[method] += (ODF['dV_V'][bin] - ReconstructedODF[bin])**2
if ODF['dV_V'][bin] > 0.0:
squaredRelDiff[method] += (ODF['dV_V'][bin] - ReconstructedODF[bin])**2/ODF['dV_V'][bin]**2
mutualProd[method] += ODF['dV_V'][bin]*ReconstructedODF[bin]
indivSum[method] += ReconstructedODF[bin]
indivSquaredSum[method] += ReconstructedODF[bin]**2
indivSum['orig'] += ODF['dV_V'][bin]
indivSquaredSum['orig'] += ODF['dV_V'][bin]**2
damask.util.croak(['sqrt(N*)RMSD of ODFs:\t %12.11f'% math.sqrt(options.number*squaredDiff[method]),
'RMSrD of ODFs:\t %12.11f'%math.sqrt(squaredRelDiff[method]),
'rMSD of ODFs:\t %12.11f'%(squaredDiff[method]/indivSquaredSum['orig']),
'nNonZero correlation slope:\t %12.11f'\
%((ODF['nNonZero']*mutualProd[method]-indivSum['orig']*indivSum[method])/\
(ODF['nNonZero']*indivSquaredSum['orig']-indivSum['orig']**2)),
'nNonZero correlation confidence:\t %12.11f'\
%((mutualProd[method]-indivSum['orig']*indivSum[method]/ODF['nNonZero'])/\
(ODF['nNonZero']*math.sqrt((indivSquaredSum['orig']/ODF['nNonZero']-(indivSum['orig']/ODF['nNonZero'])**2)*\
(indivSquaredSum[method]/ODF['nNonZero']-(indivSum[method]/ODF['nNonZero'])**2)))),
])
if method == 'IA' and options.number < ODF['nNonZero']:
strOpt = '(%i)'%ODF['nNonZero']
formatwidth = 1+int(math.log10(options.number))
materialConfig = [
'#' + scriptID + ' ' + ' '.join(sys.argv[1:]),
'# random seed %i'%randomSeed,
'#-------------------#',
'<microstructure>',
'#-------------------#',
]
for i,ID in enumerate(range(options.number)):
materialConfig += ['[Grain%s]'%(str(ID+1).zfill(formatwidth)),
'(constituent) phase %i texture %s fraction 1.0'%(options.phase,str(ID+1).rjust(formatwidth)),
]
materialConfig += [
'#-------------------#',
'<texture>',
'#-------------------#',
]
for ID in range(options.number):
eulers = Orientations[ID]
materialConfig += ['[Grain%s]'%(str(ID+1).zfill(formatwidth)),
'(gauss) phi1 {} Phi {} phi2 {} scatter 0.0 fraction 1.0'.format(*eulers),
]
#--- output finalization --------------------------------------------------------------------------
with (open(os.path.splitext(name)[0]+'_'+method+'_'+str(options.number)+'_material.config','w')) as outfile:
outfile.write('\n'.join(materialConfig)+'\n')

14
processing/pre/mentat_spectralBox.py
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@ -100,7 +100,7 @@ def mesh(r,d):
#------------------------------------------------------------------------------------------------- #-------------------------------------------------------------------------------------------------
def material(): def materials():
return [\ return [\
"*new_mater standard", "*new_mater standard",
"*mater_option general:state:solid", "*mater_option general:state:solid",
@ -130,10 +130,10 @@ def geometry():
#------------------------------------------------------------------------------------------------- #-------------------------------------------------------------------------------------------------
def initial_conditions(microstructures): def initial_conditions(material):
elements = [] elements = []
element = 0 element = 0
for id in microstructures: for id in material:
element += 1 element += 1
if len(elements) < id: if len(elements) < id:
for i in range(id-len(elements)): for i in range(id-len(elements)):
@ -153,7 +153,7 @@ def initial_conditions(microstructures):
for grain,elementList in enumerate(elements): for grain,elementList in enumerate(elements):
cmds.append([\ cmds.append([\
"*new_icond", "*new_icond",
"*icond_name microstructure_%i"%(grain+1), "*icond_name material_%i"%(grain+1),
"*icond_type state_variable", "*icond_type state_variable",
"*icond_param_value state_var_id 2", "*icond_param_value state_var_id 2",
"*icond_dof_value var %i"%(grain+1), "*icond_dof_value var %i"%(grain+1),
@ -197,14 +197,14 @@ for name in filenames:
damask.util.report(scriptName,name) damask.util.report(scriptName,name)
geom = damask.Geom.load_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name) geom = damask.Geom.load_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
microstructure = geom.get_microstructure().flatten(order='F') material = geom.material.flatten(order='F')
cmds = [\ cmds = [\
init(), init(),
mesh(geom.grid,geom.size), mesh(geom.grid,geom.size),
material(), materials(),
geometry(), geometry(),
initial_conditions(microstructure), initial_conditions(material),
'*identify_sets', '*identify_sets',
'*show_model', '*show_model',
'*redraw', '*redraw',

70
processing/pre/seeds_fromDistribution.py
View File

@ -30,7 +30,7 @@ class myThread (threading.Thread):
def run(self): def run(self):
global bestSeedsUpdate global bestSeedsUpdate
global bestSeedsVFile global bestSeedsVFile
global nMicrostructures global nMaterials
global delta global delta
global points global points
global target global target
@ -48,7 +48,6 @@ class myThread (threading.Thread):
myBestSeedsVFile = StringIO() # store local copy of best seeds file myBestSeedsVFile = StringIO() # store local copy of best seeds file
perturbedSeedsVFile = StringIO() # perturbed best seeds file perturbedSeedsVFile = StringIO() # perturbed best seeds file
perturbedGeomVFile = StringIO() # tessellated geom file
#--- still not matching desired bin class ---------------------------------------------------------- #--- still not matching desired bin class ----------------------------------------------------------
while bestMatch < options.threshold: while bestMatch < options.threshold:
@ -70,7 +69,7 @@ class myThread (threading.Thread):
selectedMs = [] selectedMs = []
direction = [] direction = []
for i in range(NmoveGrains): for i in range(NmoveGrains):
selectedMs.append(random.randrange(1,nMicrostructures)) selectedMs.append(random.randrange(1,nMaterials))
direction.append((np.random.random()-0.5)*delta) direction.append((np.random.random()-0.5)*delta)
@ -92,20 +91,15 @@ class myThread (threading.Thread):
perturbedSeedsTable.set('pos',coords).save(perturbedSeedsVFile,legacy=True) perturbedSeedsTable.set('pos',coords).save(perturbedSeedsVFile,legacy=True)
#--- do tesselation with perturbed seed file ------------------------------------------------------ #--- do tesselation with perturbed seed file ------------------------------------------------------
perturbedGeomVFile.close() perturbedGeom = damask.Geom.from_Voronoi_tessellation(options.grid,np.ones(3),coords)
perturbedGeomVFile = StringIO()
perturbedSeedsVFile.seek(0)
perturbedGeomVFile.write(damask.util.execute('geom_fromVoronoiTessellation '+
' -g '+' '.join(list(map(str, options.grid))),streamIn=perturbedSeedsVFile)[0])
perturbedGeomVFile.seek(0)
#--- evaluate current seeds file ------------------------------------------------------------------ #--- evaluate current seeds file ------------------------------------------------------------------
perturbedGeom = damask.Geom.load_ASCII(perturbedGeomVFile) myNmaterials = len(np.unique(perturbedGeom.material))
myNmicrostructures = len(np.unique(perturbedGeom.microstructure)) currentData = np.bincount(perturbedGeom.material.ravel())[1:]/points
currentData=np.bincount(perturbedGeom.microstructure.ravel())[1:]/points
currentError=[] currentError=[]
currentHist=[] currentHist=[]
for i in range(nMicrostructures): # calculate the deviation in all bins per histogram for i in range(nMaterials): # calculate the deviation in all bins per histogram
currentHist.append(np.histogram(currentData,bins=target[i]['bins'])[0]) currentHist.append(np.histogram(currentData,bins=target[i]['bins'])[0])
currentError.append(np.sqrt(np.square(np.array(target[i]['histogram']-currentHist[i])).sum())) currentError.append(np.sqrt(np.square(np.array(target[i]['histogram']-currentHist[i])).sum()))
@ -117,12 +111,12 @@ class myThread (threading.Thread):
bestMatch = match bestMatch = match
#--- count bin classes with no mismatch ---------------------------------------------------------------------- #--- count bin classes with no mismatch ----------------------------------------------------------------------
myMatch=0 myMatch=0
for i in range(nMicrostructures): for i in range(nMaterials):
if currentError[i] > 0.0: break if currentError[i] > 0.0: break
myMatch = i+1 myMatch = i+1
if myNmicrostructures == nMicrostructures: if myNmaterials == nMaterials:
for i in range(min(nMicrostructures,myMatch+options.bins)): for i in range(min(nMaterials,myMatch+options.bins)):
if currentError[i] > target[i]['error']: # worse fitting, next try if currentError[i] > target[i]['error']: # worse fitting, next try
randReset = True randReset = True
break break
@ -141,25 +135,25 @@ class myThread (threading.Thread):
for line in perturbedSeedsVFile: for line in perturbedSeedsVFile:
currentSeedsFile.write(line) currentSeedsFile.write(line)
bestSeedsVFile.write(line) bestSeedsVFile.write(line)
for j in range(nMicrostructures): # save new errors for all bins for j in range(nMaterials): # save new errors for all bins
target[j]['error'] = currentError[j] target[j]['error'] = currentError[j]
if myMatch > match: # one or more new bins have no deviation if myMatch > match: # one or more new bins have no deviation
damask.util.croak( 'Stage {:d} cleared'.format(myMatch)) damask.util.croak( 'Stage {:d} cleared'.format(myMatch))
match=myMatch match=myMatch
sys.stdout.flush() sys.stdout.flush()
break break
if i == min(nMicrostructures,myMatch+options.bins)-1: # same quality as before: take it to keep on moving if i == min(nMaterials,myMatch+options.bins)-1: # same quality as before: take it to keep on moving
bestSeedsUpdate = time.time() bestSeedsUpdate = time.time()
perturbedSeedsVFile.seek(0) perturbedSeedsVFile.seek(0)
bestSeedsVFile.close() bestSeedsVFile.close()
bestSeedsVFile = StringIO() bestSeedsVFile = StringIO()
bestSeedsVFile.writelines(perturbedSeedsVFile.readlines()) bestSeedsVFile.writelines(perturbedSeedsVFile.readlines())
for j in range(nMicrostructures): for j in range(nMaterials):
target[j]['error'] = currentError[j] target[j]['error'] = currentError[j]
randReset = True randReset = True
else: #--- not all grains are tessellated else: #--- not all grains are tessellated
damask.util.croak('Thread {:d}: Microstructure mismatch ({:d} microstructures mapped)'\ damask.util.croak('Thread {:d}: Material mismatch ({:d} material indices mapped)'\
.format(self.threadID,myNmicrostructures)) .format(self.threadID,myNmaterials))
randReset = True randReset = True
@ -217,38 +211,31 @@ points = np.array(options.grid).prod().astype('float')
# ----------- calculate target distribution and bin edges # ----------- calculate target distribution and bin edges
targetGeom = damask.Geom.load_ASCII(os.path.splitext(os.path.basename(options.target))[0]+'.geom') targetGeom = damask.Geom.load_ASCII(os.path.splitext(os.path.basename(options.target))[0]+'.geom')
nMicrostructures = len(np.unique(targetGeom.microstructure)) nMaterials = len(np.unique(targetGeom.material))
targetVolFrac = np.bincount(targetGeom.microstructure.flatten())/targetGeom.grid.prod().astype(np.float) targetVolFrac = np.bincount(targetGeom.material.flatten())/targetGeom.grid.prod().astype(np.float)
target = [] target = []
for i in range(1,nMicrostructures+1): for i in range(1,nMaterials+1):
targetHist,targetBins = np.histogram(targetVolFrac,bins=i) #bin boundaries targetHist,targetBins = np.histogram(targetVolFrac,bins=i) #bin boundaries
target.append({'histogram':targetHist,'bins':targetBins}) target.append({'histogram':targetHist,'bins':targetBins})
# ----------- create initial seed file or open existing one # ----------- create initial seed file or open existing one
bestSeedsVFile = StringIO() bestSeedsVFile = StringIO()
if os.path.isfile(os.path.splitext(options.seedFile)[0]+'.seeds'): if os.path.isfile(os.path.splitext(options.seedFile)[0]+'.seeds'):
with open(os.path.splitext(options.seedFile)[0]+'.seeds') as initialSeedFile: initial_seeds = damask.Table.load(os.path.splitext(options.seedFile)[0]+'.seeds').get('pos')
for line in initialSeedFile: bestSeedsVFile.write(line)
else: else:
bestSeedsVFile.write(damask.util.execute('seeds_fromRandom'+\ initial_seeds = damask.seeds.from_random(np.ones(3),nMaterials,options.grid,options.randomSeed)
' -g '+' '.join(list(map(str, options.grid)))+\
' -r {:d}'.format(options.randomSeed)+\
' -N '+str(nMicrostructures))[0])
bestSeedsUpdate = time.time() bestSeedsUpdate = time.time()
# ----------- tessellate initial seed file to get and evaluate geom file # ----------- tessellate initial seed file to get and evaluate geom file
bestSeedsVFile.seek(0) bestSeedsVFile.seek(0)
initialGeomVFile = StringIO() initialGeom = damask.Geom.from_Voronoi_tessellation(options.grid,np.ones(3),initial_seeds)
initialGeomVFile.write(damask.util.execute('geom_fromVoronoiTessellation '+
' -g '+' '.join(list(map(str, options.grid))),bestSeedsVFile)[0])
initialGeomVFile.seek(0)
initialGeom = damask.Geom.load_ASCII(initialGeomVFile)
if len(np.unique(targetGeom.microstructure)) != nMicrostructures: if len(np.unique(targetGeom.material)) != nMaterials:
damask.util.croak('error. Microstructure count mismatch') damask.util.croak('error. Material count mismatch')
initialData = np.bincount(initialGeom.microstructure.flatten())/points initialData = np.bincount(initialGeom.material.flatten())/points
for i in range(nMicrostructures): for i in range(nMaterials):
initialHist = np.histogram(initialData,bins=target[i]['bins'])[0] initialHist = np.histogram(initialData,bins=target[i]['bins'])[0]
target[i]['error']=np.sqrt(np.square(np.array(target[i]['histogram']-initialHist)).sum()) target[i]['error']=np.sqrt(np.square(np.array(target[i]['histogram']-initialHist)).sum())
@ -257,19 +244,18 @@ if target[0]['error'] > 0.0:
target[0]['error'] *=((target[0]['bins'][0]-np.min(initialData))**2.0+ target[0]['error'] *=((target[0]['bins'][0]-np.min(initialData))**2.0+
(target[0]['bins'][1]-np.max(initialData))**2.0)**0.5 (target[0]['bins'][1]-np.max(initialData))**2.0)**0.5
match=0 match=0
for i in range(nMicrostructures): for i in range(nMaterials):
if target[i]['error'] > 0.0: break if target[i]['error'] > 0.0: break
match = i+1 match = i+1
if options.maxseeds < 1: if options.maxseeds < 1:
maxSeeds = len(np.unique(initialGeom.microstructure)) maxSeeds = len(np.unique(initialGeom.material))
else: else:
maxSeeds = options.maxseeds maxSeeds = options.maxseeds
if match >0: damask.util.croak('Stage {:d} cleared'.format(match)) if match >0: damask.util.croak('Stage {:d} cleared'.format(match))
sys.stdout.flush() sys.stdout.flush()
initialGeomVFile.close()
# start mulithreaded monte carlo simulation # start mulithreaded monte carlo simulation
threads = [] threads = []

68
processing/pre/seeds_fromGeom.py
View File

@ -1,68 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from io import StringIO
from optparse import OptionParser
import numpy as np
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
#--------------------------------------------------------------------------------------------------
# MAIN
#--------------------------------------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
Create seed file taking microstructure indices from given geom file.
Indices can be black-listed or white-listed.
""", version = scriptID)
parser.add_option('-w',
'--white',
action = 'extend', metavar = '<int LIST>',
dest = 'whitelist',
help = 'whitelist of grain IDs')
parser.add_option('-b',
'--black',
action = 'extend', metavar = '<int LIST>',
dest = 'blacklist',
help = 'blacklist of grain IDs')
parser.set_defaults(whitelist = [],
blacklist = [],
)
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
options.whitelist = [int(i) for i in options.whitelist]
options.blacklist = [int(i) for i in options.blacklist]
for name in filenames:
damask.util.report(scriptName,name)
geom = damask.Geom.load_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
microstructure = geom.get_microstructure().reshape((-1,1),order='F')
mask = np.logical_and(np.in1d(microstructure,options.whitelist,invert=False) if options.whitelist else \
np.full(geom.grid.prod(),True,dtype=bool),
np.in1d(microstructure,options.blacklist,invert=True) if options.blacklist else \
np.full(geom.grid.prod(),True,dtype=bool))
seeds = damask.grid_filters.cell_coord0(geom.grid,geom.size).reshape(-1,3,order='F')
comments = geom.comments \
+ [scriptID + ' ' + ' '.join(sys.argv[1:]),
'grid\ta {}\tb {}\tc {}'.format(*geom.grid),
'size\tx {}\ty {}\tz {}'.format(*geom.size),
'origin\tx {}\ty {}\tz {}'.format(*geom.origin),
'homogenization\t{}'.format(geom.homogenization)]
damask.Table(seeds[mask],{'pos':(3,)},comments)\
.add('microstructure',microstructure[mask].astype(int))\
.save(sys.stdout if name is None else os.path.splitext(name)[0]+'.seeds',legacy=True)

8
processing/pre/seeds_fromPokes.py
View File

@ -76,7 +76,7 @@ for name in filenames:
g[2] = k + offset[2] g[2] = k + offset[2]
g %= geom.grid g %= geom.grid
seeds[n,0:3] = (g+0.5)/geom.grid # normalize coordinates to box seeds[n,0:3] = (g+0.5)/geom.grid # normalize coordinates to box
seeds[n, 3] = geom.microstructure[g[0],g[1],g[2]] seeds[n, 3] = geom.material[g[0],g[1],g[2]]
if options.x: g[0] += 1 if options.x: g[0] += 1
if options.y: g[1] += 1 if options.y: g[1] += 1
n += 1 n += 1
@ -88,9 +88,9 @@ for name in filenames:
'grid\ta {}\tb {}\tc {}'.format(*geom.grid), 'grid\ta {}\tb {}\tc {}'.format(*geom.grid),
'size\tx {}\ty {}\tz {}'.format(*geom.size), 'size\tx {}\ty {}\tz {}'.format(*geom.size),
'origin\tx {}\ty {}\tz {}'.format(*geom.origin), 'origin\tx {}\ty {}\tz {}'.format(*geom.origin),
'homogenization\t{}'.format(geom.homogenization)] ]
table = damask.Table(seeds,{'pos':(3,),'microstructure':(1,)},comments) table = damask.Table(seeds,{'pos':(3,),'material':(1,)},comments)
table.set('microstructure',table.get('microstructure').astype(np.int))\ table.set('material',table.get('material').astype(np.int))\
.save(sys.stdout if name is None else \ .save(sys.stdout if name is None else \
os.path.splitext(name)[0]+f'_poked_{options.N}.seeds',legacy=True) os.path.splitext(name)[0]+f'_poked_{options.N}.seeds',legacy=True)

165
processing/pre/seeds_fromRandom.py
View File

@ -1,165 +0,0 @@
#!/usr/bin/env python3
import os
import sys
from optparse import OptionParser,OptionGroup
import numpy as np
from scipy import spatial
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
parser = OptionParser(option_class=damask.extendableOption, usage='%prog options', description = """
Distribute given number of points randomly within rectangular cuboid.
Reports positions with random crystal orientations in seeds file format to STDOUT.
""", version = scriptID)
parser.add_option('-N',
dest = 'N',
type = 'int', metavar = 'int',
help = 'number of seed points [%default]')
parser.add_option('-s',
'--size',
dest = 'size',
type = 'float', nargs = 3, metavar = 'float float float',
help='size x,y,z of unit cube to fill %default')
parser.add_option('-g',
'--grid',
dest = 'grid',
type = 'int', nargs = 3, metavar = 'int int int',
help='min a,b,c grid of hexahedral box %default')
parser.add_option('-m',
'--microstructure',
dest = 'microstructure',
type = 'int', metavar = 'int',
help = 'first microstructure index [%default]')
parser.add_option('-r',
'--rnd',
dest = 'randomSeed', type = 'int', metavar = 'int',
help = 'seed of random number generator [%default]')
group = OptionGroup(parser, "Laguerre Tessellation",
"Parameters determining shape of weight distribution of seed points"
)
group.add_option( '-w',
'--weights',
action = 'store_true',
dest = 'weights',
help = 'assign random weights to seed points for Laguerre tessellation [%default]')
group.add_option( '--max',
dest = 'max',
type = 'float', metavar = 'float',
help = 'max of uniform distribution for weights [%default]')
group.add_option( '--mean',
dest = 'mean',
type = 'float', metavar = 'float',
help = 'mean of normal distribution for weights [%default]')
group.add_option( '--sigma',
dest = 'sigma',
type = 'float', metavar = 'float',
help='standard deviation of normal distribution for weights [%default]')
parser.add_option_group(group)
group = OptionGroup(parser, "Selective Seeding",
"More uniform distribution of seed points using Mitchell's Best Candidate Algorithm"
)
group.add_option( '--selective',
action = 'store_true',
dest = 'selective',
help = 'selective picking of seed points from random seed points')
group.add_option( '--distance',
dest = 'distance',
type = 'float', metavar = 'float',
help = 'minimum distance to next neighbor [%default]')
group.add_option( '--numCandidates',
dest = 'numCandidates',
type = 'int', metavar = 'int',
help = 'size of point group to select best distance from [%default]')
parser.add_option_group(group)
parser.set_defaults(randomSeed = None,
grid = (16,16,16),
size = (1.0,1.0,1.0),
N = 20,
weights = False,
max = 0.0,
mean = 0.2,
sigma = 0.05,
microstructure = 1,
selective = False,
distance = 0.2,
numCandidates = 10,
)
(options,filenames) = parser.parse_args()
if filenames == []: filenames = [None]
size = np.array(options.size)
grid = np.array(options.grid)
np.random.seed(int(os.urandom(4).hex(),16) if options.randomSeed is None else options.randomSeed)
for name in filenames:
damask.util.report(scriptName,name)
if options.N > np.prod(grid):
damask.util.croak('More seeds than grid positions.')
sys.exit()
if options.selective and options.distance < min(size/grid):
damask.util.croak('Distance must be larger than grid spacing.')
sys.exit()
if options.selective and options.distance**3*options.N > 0.5*np.prod(size):
damask.util.croak('Number of seeds for given size and distance should be < {}.'\
.format(int(0.5*np.prod(size)/options.distance**3)))
eulers = np.random.rand(options.N,3) # create random Euler triplets
eulers[:,0] *= 360.0 # phi_1 is uniformly distributed
eulers[:,1] = np.degrees(np.arccos(2*eulers[:,1]-1.0)) # cos(Phi) is uniformly distributed
eulers[:,2] *= 360.0 # phi_2 is uniformly distributed
if not options.selective:
coords = damask.grid_filters.cell_coord0(grid,size).reshape(-1,3,order='F')
seeds = coords[np.random.choice(np.prod(grid), options.N, replace=False)] \
+ np.broadcast_to(size/grid,(options.N,3))*(np.random.rand(options.N,3)*.5-.25) # wobble without leaving grid
else:
seeds = np.empty((options.N,3))
seeds[0] = np.random.random(3) * size
i = 1
progress = damask.util._ProgressBar(options.N,'',50)
while i < options.N:
candidates = np.random.rand(options.numCandidates,3)*np.broadcast_to(size,(options.numCandidates,3))
tree = spatial.cKDTree(seeds[:i])
distances, dev_null = tree.query(candidates)
best = distances.argmax()
if distances[best] > options.distance: # require minimum separation
seeds[i] = candidates[best] # maximum separation to existing point cloud
i += 1
progress.update(i)
comments = [scriptID + ' ' + ' '.join(sys.argv[1:]),
'grid\ta {}\tb {}\tc {}'.format(*grid),
'size\tx {}\ty {}\tz {}'.format(*size),
'randomSeed\t{}'.format(options.randomSeed),
]
table = damask.Table(np.hstack((seeds,eulers)),{'pos':(3,),'euler':(3,)},comments)\
.add('microstructure',np.arange(options.microstructure,options.microstructure + options.N,dtype=int))
if options.weights:
weights = np.random.uniform(low = 0, high = options.max, size = options.N) if options.max > 0.0 \
else np.random.normal(loc = options.mean, scale = options.sigma, size = options.N)
table = table.add('weight',weights)
table.save(sys.stdout if name is None else name,legacy=True)

6
python/damask/__init__.py
View File

@ -20,6 +20,12 @@ from ._result import Result # noqa
from ._geom import Geom # noqa from ._geom import Geom # noqa
from ._material import Material # noqa from ._material import Material # noqa
from . import solver # noqa from . import solver # noqa
from . import util # noqa
from . import seeds # noqa
from . import grid_filters # noqa
from . import mechanics # noqa
# deprecated # deprecated
Environment = _ Environment = _

12
python/damask/_colormap.py
View File

@ -147,12 +147,12 @@ class Colormap(mpl.colors.ListedColormap):
References References
---------- ----------
.. [1] DAMASK colormap theory [1] DAMASK colormap theory
https://www.kennethmoreland.com/color-maps/ColorMapsExpanded.pdf https://www.kennethmoreland.com/color-maps/ColorMapsExpanded.pdf
.. [2] DAMASK colormaps first use [2] DAMASK colormaps first use
https://doi.org/10.1016/j.ijplas.2012.09.012 https://doi.org/10.1016/j.ijplas.2012.09.012
.. [3] Matplotlib colormaps overview [3] Matplotlib colormaps overview
https://matplotlib.org/tutorials/colors/colormaps.html https://matplotlib.org/tutorials/colors/colormaps.html
""" """
print('DAMASK colormaps') print('DAMASK colormaps')

737
python/damask/_geom.py
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File diff suppressed because it is too large Load Diff

80
python/damask/_rotation.py
View File

@ -1,6 +1,8 @@
import numpy as np import numpy as np
from . import mechanics from . import mechanics
from . import util
from . import grid_filters
_P = -1 _P = -1
@ -212,7 +214,7 @@ class Rotation:
Returns Returns
------- -------
q : numpy.ndarray of shape (...,4) q : numpy.ndarray of shape (...,4)
Unit quaternion in positive real hemisphere: (q_0, q_1, q_2, q_3), |q|=1, q_0 ≥ 0. Unit quaternion in positive real hemisphere: (q_0, q_1, q_2, q_3), ǀqǀ=1, q_0 ≥ 0.
""" """
return self.quaternion.copy() return self.quaternion.copy()
@ -255,7 +257,7 @@ class Rotation:
------- -------
axis_angle : numpy.ndarray of shape (...,4) unless pair == True: axis_angle : numpy.ndarray of shape (...,4) unless pair == True:
tuple containing numpy.ndarray of shapes (...,3) and (...) tuple containing numpy.ndarray of shapes (...,3) and (...)
Axis angle pair: (n_1, n_2, n_3, ω), |n| = 1 and ω ∈ [0,π] Axis angle pair: (n_1, n_2, n_3, ω), ǀnǀ = 1 and ω ∈ [0,π]
unless degrees = True: ω ∈ [0,180]. unless degrees = True: ω ∈ [0,180].
""" """
@ -290,7 +292,7 @@ class Rotation:
------- -------
rho : numpy.ndarray of shape (...,4) unless vector == True: rho : numpy.ndarray of shape (...,4) unless vector == True:
numpy.ndarray of shape (...,3) numpy.ndarray of shape (...,3)
Rodrigues-Frank vector: [n_1, n_2, n_3, tan(ω/2)], |n| = 1 and ω ∈ [0,π]. Rodrigues-Frank vector: [n_1, n_2, n_3, tan(ω/2)], ǀnǀ = 1 and ω ∈ [0,π].
""" """
ro = Rotation._qu2ro(self.quaternion) ro = Rotation._qu2ro(self.quaternion)
@ -307,7 +309,7 @@ class Rotation:
Returns Returns
------- -------
h : numpy.ndarray of shape (...,3) h : numpy.ndarray of shape (...,3)
Homochoric vector: (h_1, h_2, h_3), |h| < 1/2*π^(2/3). Homochoric vector: (h_1, h_2, h_3), ǀhǀ < 1/2*π^(2/3).
""" """
return Rotation._qu2ho(self.quaternion) return Rotation._qu2ho(self.quaternion)
@ -353,7 +355,7 @@ class Rotation:
---------- ----------
q : numpy.ndarray of shape (...,4) q : numpy.ndarray of shape (...,4)
Unit quaternion in positive real hemisphere: (q_0, q_1, q_2, q_3), Unit quaternion in positive real hemisphere: (q_0, q_1, q_2, q_3),
|q|=1, q_0 ≥ 0. ǀqǀ=1, q_0 ≥ 0.
accept_homomorph : boolean, optional accept_homomorph : boolean, optional
Allow homomorphic variants, i.e. q_0 < 0 (negative real hemisphere). Allow homomorphic variants, i.e. q_0 < 0 (negative real hemisphere).
Defaults to False. Defaults to False.
@ -416,12 +418,12 @@ class Rotation:
Parameters Parameters
---------- ----------
axis_angle : numpy.ndarray of shape (...,4) axis_angle : numpy.ndarray of shape (...,4)
Axis angle pair: [n_1, n_2, n_3, ω], |n| = 1 and ω ∈ [0,π] Axis angle pair: [n_1, n_2, n_3, ω], ǀnǀ = 1 and ω ∈ [0,π]
unless degrees = True: ω ∈ [0,180]. unless degrees = True: ω ∈ [0,180].
degrees : boolean, optional degrees : boolean, optional
Angle ω is given in degrees. Defaults to False. Angle ω is given in degrees. Defaults to False.
normalize: boolean, optional normalize: boolean, optional
Allow |n| ≠ 1. Defaults to False. Allow ǀnǀ ≠ 1. Defaults to False.
P : int ∈ {-1,1}, optional P : int ∈ {-1,1}, optional
Convention used. Defaults to -1. Convention used. Defaults to -1.
@ -503,9 +505,9 @@ class Rotation:
---------- ----------
rho : numpy.ndarray of shape (...,4) rho : numpy.ndarray of shape (...,4)
Rodrigues-Frank vector (angle separated from axis). Rodrigues-Frank vector (angle separated from axis).
(n_1, n_2, n_3, tan(ω/2)), |n| = 1 and ω ∈ [0,π]. (n_1, n_2, n_3, tan(ω/2)), ǀnǀ = 1 and ω ∈ [0,π].
normalize : boolean, optional normalize : boolean, optional
Allow |n| ≠ 1. Defaults to False. Allow ǀnǀ ≠ 1. Defaults to False.
P : int ∈ {-1,1}, optional P : int ∈ {-1,1}, optional
Convention used. Defaults to -1. Convention used. Defaults to -1.
@ -534,7 +536,7 @@ class Rotation:
Parameters Parameters
---------- ----------
h : numpy.ndarray of shape (...,3) h : numpy.ndarray of shape (...,3)
Homochoric vector: (h_1, h_2, h_3), |h| < (3/4*π)^(1/3). Homochoric vector: (h_1, h_2, h_3), ǀhǀ < (3/4*π)^(1/3).
P : int ∈ {-1,1}, optional P : int ∈ {-1,1}, optional
Convention used. Defaults to -1. Convention used. Defaults to -1.
@ -647,13 +649,63 @@ class Rotation:
return Rotation(q.reshape(r.shape[:-1]+(4,)) if shape is not None else q)._standardize() return Rotation(q.reshape(r.shape[:-1]+(4,)) if shape is not None else q)._standardize()
# for compatibility (old names do not follow convention) # for compatibility
fromEulers = from_Eulers
fromQuaternion = from_quaternion
asAxisAngle = as_axis_angle
__mul__ = __matmul__ __mul__ = __matmul__
@staticmethod
def from_ODF(weights,Eulers,N=500,degrees=True,fractions=True,seed=None):
"""
Sample discrete values from a binned ODF.
Parameters
----------
weights : numpy.ndarray of shape (n)
Texture intensity values (probability density or volume fraction) at Euler grid points.
Eulers : numpy.ndarray of shape (n,3)
Grid coordinates in Euler space at which weights are defined.
N : integer, optional
Number of discrete orientations to be sampled from the given ODF.
Defaults to 500.
degrees : boolean, optional
Euler grid values are in degrees. Defaults to True.
fractions : boolean, optional
ODF values correspond to volume fractions, not probability density.
Defaults to True.
seed: {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
A seed to initialize the BitGenerator. Defaults to None, i.e. unpredictable entropy
will be pulled from the OS.
Returns
-------
samples : damask.Rotation of shape (N)
Array of sampled rotations closely representing the input ODF.
Notes
-----
Due to the distortion of Euler space in the vicinity of ϕ = 0, probability densities, p, defined on
grid points with ϕ = 0 will never result in reconstructed orientations as their dV/V = p dγ = p × 0.
Hence, it is recommended to transform any such dataset to cell centers that avoid grid points at ϕ = 0.
References
----------
P. Eisenlohr, F. Roters, Computational Materials Science 42(4), 670-678, 2008
https://doi.org/10.1016/j.commatsci.2007.09.015
"""
def _dg(eu,deg):
"""Return infinitesimal Euler space volume of bin(s)."""
Eulers_sorted = eu[np.lexsort((eu[:,0],eu[:,1],eu[:,2]))]
steps,size,_ = grid_filters.cell_coord0_gridSizeOrigin(Eulers_sorted)
delta = np.radians(size/steps) if deg else size/steps
return delta[0]*2.0*np.sin(delta[1]/2.0)*delta[2] / 8.0 / np.pi**2 * np.sin(np.radians(eu[:,1]) if deg else eu[:,1])
dg = 1.0 if fractions else _dg(Eulers,degrees)
dV_V = dg * np.maximum(0.0,weights.squeeze())
return Rotation.from_Eulers(Eulers[util.hybrid_IA(dV_V,N,seed)],degrees)
@staticmethod @staticmethod
def from_spherical_component(center,sigma,N=500,degrees=True,seed=None): def from_spherical_component(center,sigma,N=500,degrees=True,seed=None):
""" """

113
python/damask/seeds.py Normal file
View File

@ -0,0 +1,113 @@
from scipy import spatial as _spatial
import numpy as _np
from . import util
from . import grid_filters
def from_random(size,N_seeds,grid=None,seed=None):
"""
Random seeding in space.
Parameters
----------
size : numpy.ndarray of shape (3)
Physical size of the seeding domain.
N_seeds : int
Number of seeds.
grid : numpy.ndarray of shape (3), optional.
If given, ensures that all seeds initiate one grain if using a
standard Voronoi tessellation.
seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
A seed to initialize the BitGenerator. Defaults to None.
If None, then fresh, unpredictable entropy will be pulled from the OS.
"""
rng = _np.random.default_rng(seed)
if grid is None:
coords = rng.random((N_seeds,3)) * size
else:
grid_coords = grid_filters.cell_coord0(grid,size).reshape(-1,3,order='F')
coords = grid_coords[rng.choice(_np.prod(grid),N_seeds, replace=False)] \
+ _np.broadcast_to(size/grid,(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25) # wobble without leaving grid
return coords
def from_Poisson_disc(size,N_seeds,N_candidates,distance,periodic=True,seed=None):
"""
Seeding in space according to a Poisson disc distribution.
Parameters
----------
size : numpy.ndarray of shape (3)
Physical size of the seeding domain.
N_seeds : int
Number of seeds.
N_candidates : int
Number of candidates to consider for finding best candidate.
distance : float
Minimum acceptable distance to other seeds.
periodic : boolean, optional
Calculate minimum distance for periodically repeated grid.
seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
A seed to initialize the BitGenerator. Defaults to None.
If None, then fresh, unpredictable entropy will be pulled from the OS.
"""
rng = _np.random.default_rng(seed)
coords = _np.empty((N_seeds,3))
coords[0] = rng.random(3) * size
i = 1
progress = util._ProgressBar(N_seeds+1,'',50)
while i < N_seeds:
candidates = rng.random((N_candidates,3))*_np.broadcast_to(size,(N_candidates,3))
tree = _spatial.cKDTree(coords[:i],boxsize=size) if periodic else \
_spatial.cKDTree(coords[:i])
distances, dev_null = tree.query(candidates)
best = distances.argmax()
if distances[best] > distance: # require minimum separation
coords[i] = candidates[best] # maximum separation to existing point cloud
i += 1
progress.update(i)
return coords
def from_geom(geom,selection=None,invert=False,average=False,periodic=True):
"""
Create seed from existing geometry description.
Parameters
----------
geom : damask.Geom
Geometry, from which the material IDs are used as seeds.
selection : iterable of integers, optional
Material IDs to consider.
invert : boolean, false
Do not consider the material IDs given in selection. Defaults to False.
average : boolean, optional
Seed corresponds to center of gravity of material ID cloud.
periodic : boolean, optional
Center of gravity with periodic boundaries.
"""
material = geom.material.reshape((-1,1),order='F')
mask = _np.full(geom.grid.prod(),True,dtype=bool) if selection is None else \
_np.isin(material,selection,invert=invert).flatten()
coords = grid_filters.cell_coord0(geom.grid,geom.size).reshape(-1,3,order='F')
if not average:
return (coords[mask],material[mask])
else:
materials = _np.unique(material[mask])
coords_ = _np.zeros((materials.size,3),dtype=float)
for i,mat in enumerate(materials):
pc = (2*_np.pi*coords[material[:,0]==mat,:]-geom.origin)/geom.size
coords_[i] = geom.origin + geom.size / 2 / _np.pi * (_np.pi +
_np.arctan2(-_np.average(_np.sin(pc),axis=0),
-_np.average(_np.cos(pc),axis=0))) \
if periodic else \
_np.average(coords[material[:,0]==mat,:],axis=0)
return (coords_,materials)

17
python/damask/util.py
View File

@ -20,6 +20,7 @@ __all__=[
'execute', 'execute',
'show_progress', 'show_progress',
'scale_to_coprime', 'scale_to_coprime',
'hybrid_IA',
'return_message', 'return_message',
'extendableOption', 'extendableOption',
'execution_stamp' 'execution_stamp'
@ -173,7 +174,7 @@ def scale_to_coprime(v):
m = (np.array(v) * reduce(lcm, map(lambda x: int(get_square_denominator(x)),v)) ** 0.5).astype(np.int) m = (np.array(v) * reduce(lcm, map(lambda x: int(get_square_denominator(x)),v)) ** 0.5).astype(np.int)
m = m//reduce(np.gcd,m) m = m//reduce(np.gcd,m)
with np.errstate(divide='ignore'): with np.errstate(invalid='ignore'):
if not np.allclose(np.ma.masked_invalid(v/m),v[np.argmax(abs(v))]/m[np.argmax(abs(v))]): if not np.allclose(np.ma.masked_invalid(v/m),v[np.argmax(abs(v))]/m[np.argmax(abs(v))]):
raise ValueError(f'Invalid result {m} for input {v}. Insufficient precision?') raise ValueError(f'Invalid result {m} for input {v}. Insufficient precision?')
@ -187,6 +188,20 @@ def execution_stamp(class_name,function_name=None):
return f'damask.{class_name}{_function_name} v{version} ({now})' return f'damask.{class_name}{_function_name} v{version} ({now})'
def hybrid_IA(dist,N,seed=None):
N_opt_samples,N_inv_samples = (max(np.count_nonzero(dist),N),0) # random subsampling if too little samples requested
scale_,scale,inc_factor = (0.0,float(N_opt_samples),1.0)
while (not np.isclose(scale, scale_)) and (N_inv_samples != N_opt_samples):
repeats = np.rint(scale*dist).astype(int)
N_inv_samples = np.sum(repeats)
scale_,scale,inc_factor = (scale,scale+inc_factor*0.5*(scale - scale_), inc_factor*2.0) \
if N_inv_samples < N_opt_samples else \
(scale_,0.5*(scale_ + scale), 1.0)
return np.repeat(np.arange(len(dist)),repeats)[np.random.default_rng(seed).permutation(N_inv_samples)[:N]]
#################################################################################################### ####################################################################################################
# Classes # Classes
#################################################################################################### ####################################################################################################

7
python/tests/reference/Geom/clean_2_1+2+3_False.vtr
View File

@ -1,11 +1,16 @@
<?xml version="1.0"?> <?xml version="1.0"?>
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7
python/tests/reference/Geom/clean_2_1+2+3_True.vtr
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@ -1,11 +1,16 @@
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7
python/tests/reference/Geom/clean_2_1_False.vtr
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7
python/tests/reference/Geom/clean_2_1_True.vtr
View File

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7
python/tests/reference/Geom/clean_2_None_False.vtr
View File

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7
python/tests/reference/Geom/clean_2_None_True.vtr
View File

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7
python/tests/reference/Geom/clean_3_1+2+3_False.vtr
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7
python/tests/reference/Geom/clean_3_1+2+3_True.vtr
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python/tests/reference/Geom/clean_3_1_False.vtr
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python/tests/reference/Geom/clean_3_1_True.vtr
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python/tests/reference/Geom/clean_3_None_False.vtr
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python/tests/reference/Geom/clean_3_None_True.vtr
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7
python/tests/reference/Geom/clean_4_1+2+3_False.vtr
View File

@ -1,11 +1,16 @@
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<RectilinearGrid WholeExtent="0 8 0 5 0 4"> <RectilinearGrid WholeExtent="0 8 0 5 0 4">
<FieldData>
<Array type="String" Name="comments" NumberOfTuples="1" format="binary">
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</CellData> </CellData>

7
python/tests/reference/Geom/clean_4_1+2+3_True.vtr
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<FieldData>
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7
python/tests/reference/Geom/clean_4_1_False.vtr
View File

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7
python/tests/reference/Geom/clean_4_1_True.vtr
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7
python/tests/reference/Geom/clean_4_None_False.vtr
View File

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<?xml version="1.0"?> <?xml version="1.0"?>
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7
python/tests/reference/Geom/clean_4_None_True.vtr
View File

@ -1,11 +1,16 @@
<?xml version="1.0"?> <?xml version="1.0"?>
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<RectilinearGrid WholeExtent="0 8 0 5 0 4"> <RectilinearGrid WholeExtent="0 8 0 5 0 4">
<FieldData>
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1524
python/tests/reference/Rotation/ODF_experimental.odf Normal file
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python/tests/reference/Rotation/ODF_experimental.txt Normal file
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186629
python/tests/reference/Rotation/ODF_experimental_cell.txt Normal file
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18
python/tests/test_Colormap.py
View File

@ -77,17 +77,17 @@ class TestColormap:
@pytest.mark.parametrize('format',['ASCII','paraview','GOM','gmsh']) @pytest.mark.parametrize('format',['ASCII','paraview','GOM','gmsh'])
@pytest.mark.parametrize('model',['rgb','hsv','hsl','xyz','lab','msh']) @pytest.mark.parametrize('model',['rgb','hsv','hsl','xyz','lab','msh'])
def test_from_range(self,model,format,tmpdir): def test_from_range(self,model,format,tmp_path):
N = np.random.randint(2,256) N = np.random.randint(2,256)
c = Colormap.from_range(np.random.rand(3),np.random.rand(3),model=model,N=N) # noqa c = Colormap.from_range(np.random.rand(3),np.random.rand(3),model=model,N=N) # noqa
eval(f'c.save_{format}(tmpdir/"color_out")') eval(f'c.save_{format}(tmp_path/"color_out")')
@pytest.mark.parametrize('format',['ASCII','paraview','GOM','gmsh']) @pytest.mark.parametrize('format',['ASCII','paraview','GOM','gmsh'])
@pytest.mark.parametrize('name',['strain','gnuplot','Greys','PRGn','viridis']) @pytest.mark.parametrize('name',['strain','gnuplot','Greys','PRGn','viridis'])
def test_from_predefined(self,name,format,tmpdir): def test_from_predefined(self,name,format,tmp_path):
N = np.random.randint(2,256) N = np.random.randint(2,256)
c = Colormap.from_predefined(name,N) # noqa c = Colormap.from_predefined(name,N) # noqa
os.chdir(tmpdir) os.chdir(tmp_path)
eval(f'c.save_{format}()') eval(f'c.save_{format}()')
@pytest.mark.parametrize('format,name',[('ASCII','test.txt'), @pytest.mark.parametrize('format,name',[('ASCII','test.txt'),
@ -95,9 +95,9 @@ class TestColormap:
('GOM','test.legend'), ('GOM','test.legend'),
('gmsh','test.msh') ('gmsh','test.msh')
]) ])
def test_write_filehandle(self,format,name,tmpdir): def test_write_filehandle(self,format,name,tmp_path):
c = Colormap.from_predefined('Dark2') # noqa c = Colormap.from_predefined('Dark2') # noqa
fname = tmpdir/name fname = tmp_path/name
with open(fname,'w') as f: # noqa with open(fname,'w') as f: # noqa
eval(f'c.save_{format}(f)') eval(f'c.save_{format}(f)')
for i in range(10): for i in range(10):
@ -146,14 +146,14 @@ class TestColormap:
('GOM','.legend'), ('GOM','.legend'),
('gmsh','.msh') ('gmsh','.msh')
]) ])
def test_compare_reference(self,format,ext,tmpdir,reference_dir,update): def test_compare_reference(self,format,ext,tmp_path,reference_dir,update):
name = 'binary' name = 'binary'
c = Colormap.from_predefined(name) # noqa c = Colormap.from_predefined(name) # noqa
if update: if update:
os.chdir(reference_dir) os.chdir(reference_dir)
eval(f'c.save_{format}()') eval(f'c.save_{format}()')
else: else:
os.chdir(tmpdir) os.chdir(tmp_path)
eval(f'c.save_{format}()') eval(f'c.save_{format}()')
time.sleep(.5) time.sleep(.5)
assert filecmp.cmp(tmpdir/(name+ext),reference_dir/(name+ext)) assert filecmp.cmp(tmp_path/(name+ext),reference_dir/(name+ext))

219
python/tests/test_Geom.py
View File

@ -11,9 +11,9 @@ from damask import util
def geom_equal(a,b): def geom_equal(a,b):
return np.all(a.get_microstructure() == b.get_microstructure()) and \ return np.all(a.material == b.material) and \
np.all(a.get_grid() == b.get_grid()) and \ np.all(a.grid == b.grid) and \
np.allclose(a.get_size(), b.get_size()) and \ np.allclose(a.size, b.size) and \
str(a.diff(b)) == str(b.diff(a)) str(a.diff(b)) == str(b.diff(a))
@pytest.fixture @pytest.fixture
@ -33,104 +33,96 @@ def reference_dir(reference_dir_base):
class TestGeom: class TestGeom:
@pytest.mark.parametrize('flavor',['plain','explicit'])
def test_duplicate(self,default,flavor):
if flavor == 'plain':
modified = default.duplicate()
elif flavor == 'explicit':
modified = default.duplicate(
default.get_microstructure(),
default.get_size(),
default.get_origin()
)
print(modified)
assert geom_equal(default,modified)
def test_diff_equal(self,default): def test_diff_equal(self,default):
assert str(default.diff(default)) == '' assert str(default.diff(default)) == ''
def test_diff_not_equal(self,default): def test_diff_not_equal(self,default):
new = Geom(default.microstructure[1:,1:,1:]+1,default.size*.9,np.ones(3)-default.origin,comments=['modified']) new = Geom(default.material[1:,1:,1:]+1,default.size*.9,np.ones(3)-default.origin,comments=['modified'])
assert str(default.diff(new)) != '' assert str(default.diff(new)) != ''
@pytest.mark.parametrize('masked',[True,False]) def test_write_read_str(self,default,tmp_path):
def test_set_microstructure(self,default,masked): default.save_ASCII(str(tmp_path/'default.geom'))
old = default.get_microstructure() new = Geom.load_ASCII(str(tmp_path/'default.geom'))
new = np.random.randint(200,size=default.grid)
default.set_microstructure(np.ma.MaskedArray(new,np.full_like(new,masked)))
assert np.all(default.microstructure==(old if masked else new))
def test_write_read_str(self,default,tmpdir):
default.save_ASCII(str(tmpdir/'default.geom'))
new = Geom.load_ASCII(str(tmpdir/'default.geom'))
assert geom_equal(default,new) assert geom_equal(default,new)
def test_write_read_file(self,default,tmpdir):
with open(tmpdir/'default.geom','w') as f: def test_write_read_file(self,default,tmp_path):
with open(tmp_path/'default.geom','w') as f:
default.save_ASCII(f,compress=True) default.save_ASCII(f,compress=True)
with open(tmpdir/'default.geom') as f: with open(tmp_path/'default.geom') as f:
new = Geom.load_ASCII(f) new = Geom.load_ASCII(f)
assert geom_equal(default,new) assert geom_equal(default,new)
def test_read_write_vtr(self,default,tmpdir):
default.save(tmpdir/'default') def test_read_write_vtr(self,default,tmp_path):
default.save(tmp_path/'default')
for _ in range(10): for _ in range(10):
time.sleep(.2) time.sleep(.2)
if os.path.exists(tmpdir/'default.vtr'): break if os.path.exists(tmp_path/'default.vtr'): break
new = Geom.load(tmpdir/'default.vtr') new = Geom.load(tmp_path/'default.vtr')
assert geom_equal(new,default) assert geom_equal(new,default)
def test_invalid_geom(self,tmpdir):
with open('invalid_file','w') as f: def test_invalid_geom(self,tmp_path):
with open(tmp_path/'invalid_file','w') as f:
f.write('this is not a valid header') f.write('this is not a valid header')
with open('invalid_file','r') as f: with open(tmp_path/'invalid_file','r') as f:
with pytest.raises(TypeError): with pytest.raises(TypeError):
Geom.load_ASCII(f) Geom.load_ASCII(f)
def test_invalid_vtr(self,tmpdir):
def test_invalid_vtr(self,tmp_path):
v = VTK.from_rectilinearGrid(np.random.randint(5,10,3)*2,np.random.random(3) + 1.0) v = VTK.from_rectilinearGrid(np.random.randint(5,10,3)*2,np.random.random(3) + 1.0)
v.save(tmpdir/'no_materialpoint.vtr') v.save(tmp_path/'no_materialpoint.vtr')
for _ in range(10): for _ in range(10):
time.sleep(.2) time.sleep(.2)
if os.path.exists(tmpdir/'no_materialpoint.vtr'): break if os.path.exists(tmp_path/'no_materialpoint.vtr'): break
with pytest.raises(ValueError): with pytest.raises(ValueError):
Geom.load(tmpdir/'no_materialpoint.vtr') Geom.load(tmp_path/'no_materialpoint.vtr')
def test_invalid_material(self):
with pytest.raises(TypeError):
Geom(np.zeros((3,3,3),dtype='complex'),np.ones(3))
def test_cast_to_int(self):
g = Geom(np.zeros((3,3,3)),np.ones(3))
assert g.material.dtype in np.sctypes['int']
@pytest.mark.parametrize('compress',[True,False]) @pytest.mark.parametrize('compress',[True,False])
def test_compress(self,default,tmpdir,compress): def test_compress(self,default,tmp_path,compress):
default.save_ASCII(tmpdir/'default.geom',compress=compress) default.save_ASCII(tmp_path/'default.geom',compress=compress)
new = Geom.load_ASCII(tmpdir/'default.geom') new = Geom.load_ASCII(tmp_path/'default.geom')
assert geom_equal(new,default) assert geom_equal(new,default)
def test_invalid_combination(self,default):
with pytest.raises(ValueError):
default.duplicate(default.microstructure[1:,1:,1:],size=np.ones(3), autosize=True)
def test_invalid_size(self,default): def test_invalid_size(self,default):
with pytest.raises(ValueError): with pytest.raises(ValueError):
default.duplicate(default.microstructure[1:,1:,1:],size=np.ones(2)) Geom(default.material[1:,1:,1:],
size=np.ones(2))
def test_invalid_origin(self,default): def test_invalid_origin(self,default):
with pytest.raises(ValueError): with pytest.raises(ValueError):
default.duplicate(default.microstructure[1:,1:,1:],origin=np.ones(4)) Geom(default.material[1:,1:,1:],
size=np.ones(3),
origin=np.ones(4))
def test_invalid_microstructure_size(self,default):
microstructure = np.ones((3,3)) def test_invalid_materials_shape(self,default):
material = np.ones((3,3))
with pytest.raises(ValueError): with pytest.raises(ValueError):
default.duplicate(microstructure) Geom(material,
size=np.ones(3))
def test_invalid_microstructure_type(self,default):
microstructure = np.random.randint(1,300,(3,4,5))==1
with pytest.raises(TypeError):
default.duplicate(microstructure)
def test_invalid_homogenization(self,default): def test_invalid_materials_type(self,default):
material = np.random.randint(1,300,(3,4,5))==1
with pytest.raises(TypeError): with pytest.raises(TypeError):
default.set_homogenization(homogenization=0) Geom(material)
@pytest.mark.parametrize('directions,reflect',[ @pytest.mark.parametrize('directions,reflect',[
(['x'], False), (['x'], False),
@ -147,6 +139,7 @@ class TestGeom:
assert geom_equal(Geom.load_ASCII(reference), assert geom_equal(Geom.load_ASCII(reference),
modified) modified)
@pytest.mark.parametrize('directions',[(1,2,'y'),('a','b','x'),[1]]) @pytest.mark.parametrize('directions',[(1,2,'y'),('a','b','x'),[1]])
def test_mirror_invalid(self,default,directions): def test_mirror_invalid(self,default,directions):
with pytest.raises(ValueError): with pytest.raises(ValueError):
@ -168,13 +161,16 @@ class TestGeom:
assert geom_equal(Geom.load_ASCII(reference), assert geom_equal(Geom.load_ASCII(reference),
modified) modified)
def test_flip_invariant(self,default): def test_flip_invariant(self,default):
assert geom_equal(default,default.flip([])) assert geom_equal(default,default.flip([]))
@pytest.mark.parametrize('direction',[['x'],['x','y']]) @pytest.mark.parametrize('direction',[['x'],['x','y']])
def test_flip_double(self,default,direction): def test_flip_double(self,default,direction):
assert geom_equal(default,default.flip(direction).flip(direction)) assert geom_equal(default,default.flip(direction).flip(direction))
@pytest.mark.parametrize('directions',[(1,2,'y'),('a','b','x'),[1]]) @pytest.mark.parametrize('directions',[(1,2,'y'),('a','b','x'),[1]])
def test_flip_invalid(self,default,directions): def test_flip_invalid(self,default,directions):
with pytest.raises(ValueError): with pytest.raises(ValueError):
@ -196,6 +192,7 @@ class TestGeom:
current current
) )
@pytest.mark.parametrize('grid',[ @pytest.mark.parametrize('grid',[
(10,11,10), (10,11,10),
[10,13,10], [10,13,10],
@ -213,22 +210,29 @@ class TestGeom:
assert geom_equal(Geom.load_ASCII(reference), assert geom_equal(Geom.load_ASCII(reference),
modified) modified)
def test_renumber(self,default): def test_renumber(self,default):
microstructure = default.get_microstructure() material = default.material.copy()
for m in np.unique(microstructure): for m in np.unique(material):
microstructure[microstructure==m] = microstructure.max() + np.random.randint(1,30) material[material==m] = material.max() + np.random.randint(1,30)
modified = default.duplicate(microstructure) modified = Geom(material,
default.size,
default.origin)
assert not geom_equal(modified,default) assert not geom_equal(modified,default)
assert geom_equal(default, assert geom_equal(default,
modified.renumber()) modified.renumber())
def test_substitute(self,default): def test_substitute(self,default):
offset = np.random.randint(1,500) offset = np.random.randint(1,500)
modified = default.duplicate(default.get_microstructure() + offset) modified = Geom(default.material + offset,
default.size,
default.origin)
assert not geom_equal(modified,default) assert not geom_equal(modified,default)
assert geom_equal(default, assert geom_equal(default,
modified.substitute(np.arange(default.microstructure.max())+1+offset, modified.substitute(np.arange(default.material.max())+1+offset,
np.arange(default.microstructure.max())+1)) np.arange(default.material.max())+1))
@pytest.mark.parametrize('axis_angle',[np.array([1,0,0,86.7]), np.array([0,1,0,90.4]), np.array([0,0,1,90]), @pytest.mark.parametrize('axis_angle',[np.array([1,0,0,86.7]), np.array([0,1,0,90.4]), np.array([0,0,1,90]),
np.array([1,0,0,175]),np.array([0,-1,0,178]),np.array([0,0,1,180])]) np.array([1,0,0,175]),np.array([0,-1,0,178]),np.array([0,0,1,180])])
@ -238,6 +242,7 @@ class TestGeom:
modified.rotate(Rotation.from_axis_angle(axis_angle,degrees=True)) modified.rotate(Rotation.from_axis_angle(axis_angle,degrees=True))
assert geom_equal(default,modified) assert geom_equal(default,modified)
@pytest.mark.parametrize('Eulers',[[32.0,68.0,21.0], @pytest.mark.parametrize('Eulers',[[32.0,68.0,21.0],
[0.0,32.0,240.0]]) [0.0,32.0,240.0]])
def test_rotate(self,default,update,reference_dir,Eulers): def test_rotate(self,default,update,reference_dir,Eulers):
@ -248,11 +253,13 @@ class TestGeom:
assert geom_equal(Geom.load_ASCII(reference), assert geom_equal(Geom.load_ASCII(reference),
modified) modified)
def test_canvas(self,default): def test_canvas(self,default):
grid = default.grid grid = default.grid
grid_add = np.random.randint(0,30,(3)) grid_add = np.random.randint(0,30,(3))
modified = default.canvas(grid + grid_add) modified = default.canvas(grid + grid_add)
assert np.all(modified.microstructure[:grid[0],:grid[1],:grid[2]] == default.microstructure) assert np.all(modified.material[:grid[0],:grid[1],:grid[2]] == default.material)
@pytest.mark.parametrize('center1,center2',[(np.random.random(3)*.5,np.random.random()*8), @pytest.mark.parametrize('center1,center2',[(np.random.random(3)*.5,np.random.random()*8),
(np.random.randint(4,8,(3)),np.random.randint(9,12,(3)))]) (np.random.randint(4,8,(3)),np.random.randint(9,12,(3)))])
@ -265,13 +272,14 @@ class TestGeom:
np.random.rand()*4, np.random.rand()*4,
np.random.randint(20)]) np.random.randint(20)])
def test_add_primitive_shift(self,center1,center2,diameter,exponent): def test_add_primitive_shift(self,center1,center2,diameter,exponent):
"""Same volume fraction for periodic microstructures and different center.""" """Same volume fraction for periodic geometries and different center."""
o = np.random.random(3)-.5 o = np.random.random(3)-.5
g = np.random.randint(8,32,(3)) g = np.random.randint(8,32,(3))
s = np.random.random(3)+.5 s = np.random.random(3)+.5
G_1 = Geom(np.ones(g,'i'),s,o).add_primitive(diameter,center1,exponent) G_1 = Geom(np.ones(g,'i'),s,o).add_primitive(diameter,center1,exponent)
G_2 = Geom(np.ones(g,'i'),s,o).add_primitive(diameter,center2,exponent) G_2 = Geom(np.ones(g,'i'),s,o).add_primitive(diameter,center2,exponent)
assert np.count_nonzero(G_1.microstructure!=2) == np.count_nonzero(G_2.microstructure!=2) assert np.count_nonzero(G_1.material!=2) == np.count_nonzero(G_2.material!=2)
@pytest.mark.parametrize('center',[np.random.randint(4,10,(3)), @pytest.mark.parametrize('center',[np.random.randint(4,10,(3)),
np.random.randint(2,10), np.random.randint(2,10),
@ -288,6 +296,7 @@ class TestGeom:
G_2 = Geom(np.ones(g,'i'),[1.,1.,1.]).add_primitive(.3,center,1,fill,Rotation.from_Eulers(eu),inverse,periodic=periodic) G_2 = Geom(np.ones(g,'i'),[1.,1.,1.]).add_primitive(.3,center,1,fill,Rotation.from_Eulers(eu),inverse,periodic=periodic)
assert geom_equal(G_1,G_2) assert geom_equal(G_1,G_2)
@pytest.mark.parametrize('trigger',[[1],[]]) @pytest.mark.parametrize('trigger',[[1],[]])
def test_vicinity_offset(self,trigger): def test_vicinity_offset(self,trigger):
offset = np.random.randint(2,4) offset = np.random.randint(2,4)
@ -306,13 +315,15 @@ class TestGeom:
geom = Geom(m,np.random.rand(3)).vicinity_offset(vicinity,offset,trigger=trigger) geom = Geom(m,np.random.rand(3)).vicinity_offset(vicinity,offset,trigger=trigger)
assert np.all(m2==geom.microstructure) assert np.all(m2==geom.material)
@pytest.mark.parametrize('periodic',[True,False]) @pytest.mark.parametrize('periodic',[True,False])
def test_vicinity_offset_invariant(self,default,periodic): def test_vicinity_offset_invariant(self,default,periodic):
old = default.get_microstructure() offset = default.vicinity_offset(trigger=[default.material.max()+1,
default.vicinity_offset(trigger=[old.max()+1,old.min()-1]) default.material.min()-1])
assert np.all(old==default.microstructure) assert np.all(offset.material==default.material)
@pytest.mark.parametrize('periodic',[True,False]) @pytest.mark.parametrize('periodic',[True,False])
def test_tessellation_approaches(self,periodic): def test_tessellation_approaches(self,periodic):
@ -320,10 +331,11 @@ class TestGeom:
size = np.random.random(3) + 1.0 size = np.random.random(3) + 1.0
N_seeds= np.random.randint(10,30) N_seeds= np.random.randint(10,30)
seeds = np.random.rand(N_seeds,3) * np.broadcast_to(size,(N_seeds,3)) seeds = np.random.rand(N_seeds,3) * np.broadcast_to(size,(N_seeds,3))
Voronoi = Geom.from_Voronoi_tessellation( grid,size,seeds, periodic) Voronoi = Geom.from_Voronoi_tessellation( grid,size,seeds, np.arange(N_seeds)+5,periodic)
Laguerre = Geom.from_Laguerre_tessellation(grid,size,seeds,np.ones(N_seeds),periodic) Laguerre = Geom.from_Laguerre_tessellation(grid,size,seeds,np.ones(N_seeds),np.arange(N_seeds)+5,periodic)
assert geom_equal(Laguerre,Voronoi) assert geom_equal(Laguerre,Voronoi)
def test_Laguerre_weights(self): def test_Laguerre_weights(self):
grid = np.random.randint(10,20,3) grid = np.random.randint(10,20,3)
size = np.random.random(3) + 1.0 size = np.random.random(3) + 1.0
@ -332,18 +344,61 @@ class TestGeom:
weights= np.full((N_seeds),-np.inf) weights= np.full((N_seeds),-np.inf)
ms = np.random.randint(1, N_seeds+1) ms = np.random.randint(1, N_seeds+1)
weights[ms-1] = np.random.random() weights[ms-1] = np.random.random()
Laguerre = Geom.from_Laguerre_tessellation(grid,size,seeds,weights,np.random.random()>0.5) Laguerre = Geom.from_Laguerre_tessellation(grid,size,seeds,weights,periodic=np.random.random()>0.5)
assert np.all(Laguerre.microstructure == ms) assert np.all(Laguerre.material == ms)
@pytest.mark.parametrize('approach',['Laguerre','Voronoi']) @pytest.mark.parametrize('approach',['Laguerre','Voronoi'])
def test_tessellate_bicrystal(self,approach): def test_tessellate_bicrystal(self,approach):
grid = np.random.randint(5,10,3)*2 grid = np.random.randint(5,10,3)*2
size = grid.astype(np.float) size = grid.astype(np.float)
seeds = np.vstack((size*np.array([0.5,0.25,0.5]),size*np.array([0.5,0.75,0.5]))) seeds = np.vstack((size*np.array([0.5,0.25,0.5]),size*np.array([0.5,0.75,0.5])))
microstructure = np.ones(grid) material = np.ones(grid)
microstructure[:,grid[1]//2:,:] = 2 material[:,grid[1]//2:,:] = 2
if approach == 'Laguerre': if approach == 'Laguerre':
geom = Geom.from_Laguerre_tessellation(grid,size,seeds,np.ones(2),np.random.random()>0.5) geom = Geom.from_Laguerre_tessellation(grid,size,seeds,np.ones(2),periodic=np.random.random()>0.5)
elif approach == 'Voronoi': elif approach == 'Voronoi':
geom = Geom.from_Voronoi_tessellation(grid,size,seeds, np.random.random()>0.5) geom = Geom.from_Voronoi_tessellation(grid,size,seeds, periodic=np.random.random()>0.5)
assert np.all(geom.microstructure == microstructure) assert np.all(geom.material == material)
@pytest.mark.parametrize('surface',['Schwarz P',
'Double Primitive',
'Schwarz D',
'Complementary D',
'Double Diamond',
'Dprime',
'Gyroid',
'Gprime',
'Karcher K',
'Lidinoid',
'Neovius',
'Fisher-Koch S',
])
def test_minimal_surface_basic_properties(self,surface):
grid = np.random.randint(60,100,3)
size = np.ones(3)+np.random.rand(3)
threshold = 2*np.random.rand()-1.
periods = np.random.randint(2)+1
materials = np.random.randint(0,40,2)
geom = Geom.from_minimal_surface(grid,size,surface,threshold,periods,materials)
assert set(geom.material.flatten()) | set(materials) == set(materials) \
and (geom.size == size).all() and (geom.grid == grid).all()
@pytest.mark.parametrize('surface,threshold',[('Schwarz P',0),
('Double Primitive',-1./6.),
('Schwarz D',0),
('Complementary D',0),
('Double Diamond',-0.133),
('Dprime',-0.0395),
('Gyroid',0),
('Gprime',0.22913),
('Karcher K',0.17045),
('Lidinoid',0.14455),
('Neovius',0),
('Fisher-Koch S',0),
])
def test_minimal_surface_volume(self,surface,threshold):
grid = np.ones(3,dtype=int)*64
geom = Geom.from_minimal_surface(grid,np.ones(3),surface,threshold)
assert np.isclose(np.count_nonzero(geom.material==1)/np.prod(geom.grid),.5,rtol=1e-3)

42
python/tests/test_Rotation.py
View File

@ -1,11 +1,11 @@
import os
import pytest import pytest
import numpy as np import numpy as np
from scipy import stats from scipy import stats
from damask import Rotation from damask import Rotation
from damask import Table
from damask import _rotation from damask import _rotation
from damask import grid_filters
n = 1000 n = 1000
atol=1.e-4 atol=1.e-4
@ -13,7 +13,7 @@ atol=1.e-4
@pytest.fixture @pytest.fixture
def reference_dir(reference_dir_base): def reference_dir(reference_dir_base):
"""Directory containing reference results.""" """Directory containing reference results."""
return os.path.join(reference_dir_base,'Rotation') return reference_dir_base/'Rotation'
@pytest.fixture @pytest.fixture
def set_of_rotations(set_of_quaternions): def set_of_rotations(set_of_quaternions):
@ -943,3 +943,39 @@ class TestRotation:
sigma_out = np.degrees(np.std(dist)) sigma_out = np.degrees(np.std(dist))
p = np.average(p) p = np.average(p)
assert (.9 < sigma/sigma_out < 1.1) and p > 1e-2, f'{sigma/sigma_out},{p}' assert (.9 < sigma/sigma_out < 1.1) and p > 1e-2, f'{sigma/sigma_out},{p}'
@pytest.mark.parametrize('fractions',[True,False])
@pytest.mark.parametrize('degrees',[True,False])
@pytest.mark.parametrize('N',[2**13,2**14,2**15])
def test_ODF_cell(self,reference_dir,fractions,degrees,N):
steps = np.array([144,36,36])
limits = np.array([360.,90.,90.])
rng = tuple(zip(np.zeros(3),limits))
weights = Table.load(reference_dir/'ODF_experimental_cell.txt').get('intensity').flatten()
Eulers = grid_filters.cell_coord0(steps,limits)
Eulers = np.radians(Eulers) if not degrees else Eulers
Eulers_r = Rotation.from_ODF(weights,Eulers.reshape(-1,3,order='F'),N,degrees,fractions).as_Eulers(True)
weights_r = np.histogramdd(Eulers_r,steps,rng)[0].flatten(order='F')/N * np.sum(weights)
if fractions: assert np.sqrt(((weights_r - weights) ** 2).mean()) < 4
@pytest.mark.parametrize('degrees',[True,False])
@pytest.mark.parametrize('N',[2**13,2**14,2**15])
def test_ODF_node(self,reference_dir,degrees,N):
steps = np.array([144,36,36])
limits = np.array([360.,90.,90.])
rng = tuple(zip(-limits/steps*.5,limits-limits/steps*.5))
weights = Table.load(reference_dir/'ODF_experimental.txt').get('intensity')
weights = weights.reshape(steps+1,order='F')[:-1,:-1,:-1].reshape(-1,order='F')
Eulers = grid_filters.node_coord0(steps,limits)[:-1,:-1,:-1]
Eulers = np.radians(Eulers) if not degrees else Eulers
Eulers_r = Rotation.from_ODF(weights,Eulers.reshape(-1,3,order='F'),N,degrees).as_Eulers(True)
weights_r = np.histogramdd(Eulers_r,steps,rng)[0].flatten(order='F')/N * np.sum(weights)
assert np.sqrt(((weights_r - weights) ** 2).mean()) < 5

24
python/tests/test_Table.py
View File

@ -34,31 +34,31 @@ class TestTable:
assert np.allclose(d,1.0) and d.shape[1:] == (1,) assert np.allclose(d,1.0) and d.shape[1:] == (1,)
@pytest.mark.parametrize('mode',['str','path']) @pytest.mark.parametrize('mode',['str','path'])
def test_write_read(self,default,tmpdir,mode): def test_write_read(self,default,tmp_path,mode):
default.save(tmpdir/'default.txt') default.save(tmp_path/'default.txt')
if mode == 'path': if mode == 'path':
new = Table.load(tmpdir/'default.txt') new = Table.load(tmp_path/'default.txt')
elif mode == 'str': elif mode == 'str':
new = Table.load(str(tmpdir/'default.txt')) new = Table.load(str(tmp_path/'default.txt'))
assert all(default.data==new.data) and default.shapes == new.shapes assert all(default.data==new.data) and default.shapes == new.shapes
def test_write_read_file(self,default,tmpdir): def test_write_read_file(self,default,tmp_path):
with open(tmpdir/'default.txt','w') as f: with open(tmp_path/'default.txt','w') as f:
default.save(f) default.save(f)
with open(tmpdir/'default.txt') as f: with open(tmp_path/'default.txt') as f:
new = Table.load(f) new = Table.load(f)
assert all(default.data==new.data) and default.shapes == new.shapes assert all(default.data==new.data) and default.shapes == new.shapes
def test_write_read_legacy_style(self,default,tmpdir): def test_write_read_legacy_style(self,default,tmp_path):
with open(tmpdir/'legacy.txt','w') as f: with open(tmp_path/'legacy.txt','w') as f:
default.save(f,legacy=True) default.save(f,legacy=True)
with open(tmpdir/'legacy.txt') as f: with open(tmp_path/'legacy.txt') as f:
new = Table.load(f) new = Table.load(f)
assert all(default.data==new.data) and default.shapes == new.shapes assert all(default.data==new.data) and default.shapes == new.shapes
def test_write_invalid_format(self,default,tmpdir): def test_write_invalid_format(self,default,tmp_path):
with pytest.raises(TypeError): with pytest.raises(TypeError):
default.save(tmpdir/'shouldnotbethere.txt',format='invalid') default.save(tmp_path/'shouldnotbethere.txt',format='invalid')
@pytest.mark.parametrize('mode',['str','path']) @pytest.mark.parametrize('mode',['str','path'])
def test_read_ang(self,reference_dir,mode): def test_read_ang(self,reference_dir,mode):

62
python/tests/test_seeds.py Normal file
View File

@ -0,0 +1,62 @@
import pytest
import numpy as np
from scipy.spatial import cKDTree
from damask import seeds
from damask import grid_filters
from damask import Geom
class TestSeeds:
@pytest.mark.parametrize('grid',[None,np.ones(3,dtype='i')*10])
def test_from_random(self,grid):
N_seeds = np.random.randint(30,300)
size = np.ones(3) + np.random.random(3)
coords = seeds.from_random(size,N_seeds,grid)
assert (0<=coords).all() and (coords<size).all()
@pytest.mark.parametrize('periodic',[True,False])
def test_from_Poisson_disc(self,periodic):
N_seeds = np.random.randint(30,300)
N_candidates = N_seeds//15
distance = np.random.random()
size = np.ones(3)*distance*N_seeds
coords = seeds.from_Poisson_disc(size,N_seeds,N_candidates,distance,periodic=periodic)
min_dists, _ = cKDTree(coords,boxsize=size).query(coords, 2) if periodic else \
cKDTree(coords).query(coords, 2)
assert (0<= coords).all() and (coords<size).all() and np.min(min_dists[:,1])>=distance
def test_from_geom_reconstruct(self):
grid = np.random.randint(10,20,3)
N_seeds = np.random.randint(30,300)
size = np.ones(3) + np.random.random(3)
coords = seeds.from_random(size,N_seeds,grid)
geom_1 = Geom.from_Voronoi_tessellation(grid,size,coords)
coords,material = seeds.from_geom(geom_1)
geom_2 = Geom.from_Voronoi_tessellation(grid,size,coords,material)
assert (geom_2.material==geom_1.material).all()
@pytest.mark.parametrize('periodic',[True,False])
@pytest.mark.parametrize('average',[True,False])
def test_from_geom_grid(self,periodic,average):
grid = np.random.randint(10,20,3)
size = np.ones(3) + np.random.random(3)
coords = grid_filters.cell_coord0(grid,size).reshape(-1,3)
np.random.shuffle(coords)
geom_1 = Geom.from_Voronoi_tessellation(grid,size,coords)
coords,material = seeds.from_geom(geom_1,average=average,periodic=periodic)
geom_2 = Geom.from_Voronoi_tessellation(grid,size,coords,material)
assert (geom_2.material==geom_1.material).all()
@pytest.mark.parametrize('periodic',[True,False])
@pytest.mark.parametrize('average',[True,False])
@pytest.mark.parametrize('invert',[True,False])
def test_from_geom_selection(self,periodic,average,invert):
grid = np.random.randint(10,20,3)
N_seeds = np.random.randint(30,300)
size = np.ones(3) + np.random.random(3)
coords = seeds.from_random(size,N_seeds,grid)
geom = Geom.from_Voronoi_tessellation(grid,size,coords)
selection=np.random.randint(N_seeds)+1
coords,material = seeds.from_geom(geom,average=average,periodic=periodic,invert=invert,selection=[selection])
assert selection not in material if invert else (selection==material).all()

13
python/tests/test_util.py
View File

@ -1,5 +1,7 @@
import pytest import pytest
import numpy as np import numpy as np
from scipy import stats
from damask import util from damask import util
@ -31,3 +33,14 @@ class TestUtil:
def test_lackofprecision(self): def test_lackofprecision(self):
with pytest.raises(ValueError): with pytest.raises(ValueError):
util.scale_to_coprime(np.array([1/333.333,1,1])) util.scale_to_coprime(np.array([1/333.333,1,1]))
@pytest.mark.parametrize('rv',[stats.rayleigh(),stats.weibull_min(1.2),stats.halfnorm(),stats.pareto(2.62)])
def test_hybridIA(self,rv):
bins = np.linspace(0,10,100000)
centers = (bins[1:]+bins[:-1])/2
N_samples = bins.shape[0]-1000
dist = rv.pdf(centers)
selected = util.hybrid_IA(dist,N_samples)
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

11
src/CPFEM.f90
View File

@ -103,7 +103,6 @@ end subroutine CPFEM_initAll
subroutine CPFEM_init subroutine CPFEM_init
class(tNode), pointer :: & class(tNode), pointer :: &
num_commercialFEM, &
debug_CPFEM debug_CPFEM
print'(/,a)', ' <<<+- CPFEM init -+>>>'; flush(IO_STDOUT) print'(/,a)', ' <<<+- CPFEM init -+>>>'; flush(IO_STDOUT)
@ -112,12 +111,6 @@ subroutine CPFEM_init
allocate(CPFEM_dcsdE( 6,6,discretization_nIP,discretization_nElem), source= 0.0_pReal) allocate(CPFEM_dcsdE( 6,6,discretization_nIP,discretization_nElem), source= 0.0_pReal)
allocate(CPFEM_dcsdE_knownGood(6,6,discretization_nIP,discretization_nElem), source= 0.0_pReal) allocate(CPFEM_dcsdE_knownGood(6,6,discretization_nIP,discretization_nElem), source= 0.0_pReal)
!------------------------------------------------------------------------------
! read numerical parameters and do sanity check
num_commercialFEM => config_numerics%get('commercialFEM',defaultVal=emptyDict)
num%iJacoStiffness = num_commercialFEM%get_asInt('ijacostiffness',defaultVal=1)
if (num%iJacoStiffness < 1) call IO_error(301,ext_msg='iJacoStiffness')
!------------------------------------------------------------------------------ !------------------------------------------------------------------------------
! read debug options ! read debug options
@ -161,7 +154,6 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
integer(pInt) elCP, & ! crystal plasticity element number integer(pInt) elCP, & ! crystal plasticity element number
i, j, k, l, m, n, ph, homog, mySource i, j, k, l, m, n, ph, homog, mySource
logical updateJaco ! flag indicating if Jacobian has to be updated
real(pReal), parameter :: ODD_STRESS = 1e15_pReal, & !< return value for stress if terminallyIll real(pReal), parameter :: ODD_STRESS = 1e15_pReal, & !< return value for stress if terminallyIll
ODD_JACOBIAN = 1e50_pReal !< return value for jacobian if terminallyIll ODD_JACOBIAN = 1e50_pReal !< return value for jacobian if terminallyIll
@ -204,12 +196,11 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6) CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
else validCalculation else validCalculation
updateJaco = mod(cycleCounter,num%iJacoStiffness) == 0
FEsolving_execElem = elCP FEsolving_execElem = elCP
FEsolving_execIP = ip FEsolving_execIP = ip
if (debugCPFEM%extensive) & if (debugCPFEM%extensive) &
print'(a,i8,1x,i2)', '<< CPFEM >> calculation for elFE ip ',elFE,ip print'(a,i8,1x,i2)', '<< CPFEM >> calculation for elFE ip ',elFE,ip
call materialpoint_stressAndItsTangent(updateJaco, dt) call materialpoint_stressAndItsTangent(dt)
terminalIllness: if (terminallyIll) then terminalIllness: if (terminallyIll) then

4
src/C_routines.c
View File

@ -61,13 +61,13 @@ void signalusr2_c(void (*handler)(int)){
void inflate_c(const uLong *s_deflated, const uLong *s_inflated, const Byte deflated[], Byte inflated[]){ void inflate_c(const uLong *s_deflated, const uLong *s_inflated, const Byte deflated[], Byte inflated[]){
/* make writable copy, uncompress will write to it */ /* make writable copy, uncompress will write to it */
uLong s_inflated_; uLong s_inflated_,i;
s_inflated_ = *s_inflated; s_inflated_ = *s_inflated;
if(uncompress((Bytef *)inflated, &s_inflated_, (Bytef *)deflated, *s_deflated) == Z_OK) if(uncompress((Bytef *)inflated, &s_inflated_, (Bytef *)deflated, *s_deflated) == Z_OK)
return; return;
else{ else{
for(uLong i=0;i<*s_inflated;i++){ for(i=0;i<*s_inflated;i++){
inflated[i] = 0; inflated[i] = 0;
} }
} }

2
src/DAMASK_interface.f90
View File

@ -82,7 +82,7 @@ subroutine DAMASK_interface_init
print'(/,a)', ' <<<+- DAMASK_interface init -+>>>' print'(/,a)', ' <<<+- DAMASK_interface init -+>>>'
open(OUTPUT_unit, encoding='UTF-8') ! for special characters in output if(worldrank == 0) open(OUTPUT_UNIT, encoding='UTF-8') ! for special characters in output
! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK%203 ! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK%203
#ifdef DEBUG #ifdef DEBUG

10
src/IO.f90
View File

@ -427,20 +427,20 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
case (146) case (146)
msg = 'number of values does not match' msg = 'number of values does not match'
case (148) case (148)
msg = 'Nconstituents mismatch between homogenization and microstructure' msg = 'Nconstituents mismatch between homogenization and material'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! material error messages and related messages in mesh ! material error messages and related messages in mesh
case (150) case (150)
msg = 'index out of bounds' msg = 'index out of bounds'
case (151) case (151)
msg = 'microstructure has no constituents' msg = 'material has no constituents'
case (153) case (153)
msg = 'sum of phase fractions differs from 1' msg = 'sum of phase fractions differs from 1'
case (155) case (155)
msg = 'microstructure index out of bounds' msg = 'material index out of bounds'
case (180) case (180)
msg = 'missing/invalid microstructure definition via State Variable 2' msg = 'missing/invalid material definition via State Variable 2'
case (190) case (190)
msg = 'unknown element type:' msg = 'unknown element type:'
case (191) case (191)
@ -526,7 +526,7 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
case (842) case (842)
msg = 'incomplete information in grid mesh header' msg = 'incomplete information in grid mesh header'
case (843) case (843)
msg = 'microstructure count mismatch' msg = 'material count mismatch'
case (844) case (844)
msg = 'invalid VTR file' msg = 'invalid VTR file'
case (846) case (846)

68
src/constitutive_plastic_disloTungsten.f90
View File

@ -17,18 +17,18 @@ submodule(constitutive:constitutive_plastic) plastic_disloTungsten
D_0 = 1.0_pReal, & !< prefactor for self-diffusion coefficient D_0 = 1.0_pReal, & !< prefactor for self-diffusion coefficient
Q_cl = 1.0_pReal !< activation energy for dislocation climb Q_cl = 1.0_pReal !< activation energy for dislocation climb
real(pReal), allocatable, dimension(:) :: & real(pReal), allocatable, dimension(:) :: &
b_sl, & !< magnitude of burgers vector [m] b_sl, & !< magnitude of Burgers vector [m]
D_a, & D_a, &
i_sl, & !< Adj. parameter for distance between 2 forest dislocations i_sl, & !< Adj. parameter for distance between 2 forest dislocations
atomicVolume, & !< factor to calculate atomic volume f_at, & !< factor to calculate atomic volume
tau_0, & !< Peierls stress tau_Peierls, & !< Peierls stress
!* mobility law parameters !* mobility law parameters
delta_F, & !< activation energy for glide [J] Q_s, & !< activation energy for glide [J]
v0, & !< dislocation velocity prefactor [m/s] v_0, & !< dislocation velocity prefactor [m/s]
p, & !< p-exponent in glide velocity p, & !< p-exponent in glide velocity
q, & !< q-exponent in glide velocity q, & !< q-exponent in glide velocity
B, & !< friction coefficient B, & !< friction coefficient
kink_height, & !< height of the kink pair h, & !< height of the kink pair
w, & !< width of the kink pair w, & !< width of the kink pair
omega !< attempt frequency for kink pair nucleation omega !< attempt frequency for kink pair nucleation
real(pReal), allocatable, dimension(:,:) :: & real(pReal), allocatable, dimension(:,:) :: &
@ -142,7 +142,7 @@ module function plastic_disloTungsten_init() result(myPlasticity)
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
if(trim(phase%get_asString('lattice')) == 'bcc') then if(trim(phase%get_asString('lattice')) == 'bcc') then
a = pl%get_asFloats('nonSchmid_coefficients',defaultVal = emptyRealArray) a = pl%get_asFloats('a_nonSchmid',defaultVal = emptyRealArray)
prm%nonSchmid_pos = lattice_nonSchmidMatrix(N_sl,a,+1) prm%nonSchmid_pos = lattice_nonSchmidMatrix(N_sl,a,+1)
prm%nonSchmid_neg = lattice_nonSchmidMatrix(N_sl,a,-1) prm%nonSchmid_neg = lattice_nonSchmidMatrix(N_sl,a,-1)
else else
@ -158,17 +158,17 @@ module function plastic_disloTungsten_init() result(myPlasticity)
rho_mob_0 = pl%get_asFloats('rho_mob_0', requiredSize=size(N_sl)) rho_mob_0 = pl%get_asFloats('rho_mob_0', requiredSize=size(N_sl))
rho_dip_0 = pl%get_asFloats('rho_dip_0', requiredSize=size(N_sl)) rho_dip_0 = pl%get_asFloats('rho_dip_0', requiredSize=size(N_sl))
prm%v0 = pl%get_asFloats('v_0', requiredSize=size(N_sl)) prm%v_0 = pl%get_asFloats('v_0', requiredSize=size(N_sl))
prm%b_sl = pl%get_asFloats('b_sl', requiredSize=size(N_sl)) prm%b_sl = pl%get_asFloats('b_sl', requiredSize=size(N_sl))
prm%delta_F = pl%get_asFloats('Q_s', requiredSize=size(N_sl)) prm%Q_s = pl%get_asFloats('Q_s', requiredSize=size(N_sl))
prm%i_sl = pl%get_asFloats('i_sl', requiredSize=size(N_sl)) prm%i_sl = pl%get_asFloats('i_sl', requiredSize=size(N_sl))
prm%tau_0 = pl%get_asFloats('tau_peierls', requiredSize=size(N_sl)) prm%tau_Peierls = pl%get_asFloats('tau_Peierls', requiredSize=size(N_sl))
prm%p = pl%get_asFloats('p_sl', requiredSize=size(N_sl), & prm%p = pl%get_asFloats('p_sl', requiredSize=size(N_sl), &
defaultVal=[(1.0_pReal,i=1,size(N_sl))]) defaultVal=[(1.0_pReal,i=1,size(N_sl))])
prm%q = pl%get_asFloats('q_sl', requiredSize=size(N_sl), & prm%q = pl%get_asFloats('q_sl', requiredSize=size(N_sl), &
defaultVal=[(1.0_pReal,i=1,size(N_sl))]) defaultVal=[(1.0_pReal,i=1,size(N_sl))])
prm%kink_height = pl%get_asFloats('h', requiredSize=size(N_sl)) prm%h = pl%get_asFloats('h', requiredSize=size(N_sl))
prm%w = pl%get_asFloats('w', requiredSize=size(N_sl)) prm%w = pl%get_asFloats('w', requiredSize=size(N_sl))
prm%omega = pl%get_asFloats('omega', requiredSize=size(N_sl)) prm%omega = pl%get_asFloats('omega', requiredSize=size(N_sl))
prm%B = pl%get_asFloats('B', requiredSize=size(N_sl)) prm%B = pl%get_asFloats('B', requiredSize=size(N_sl))
@ -176,7 +176,7 @@ module function plastic_disloTungsten_init() result(myPlasticity)
prm%D = pl%get_asFloat('D') prm%D = pl%get_asFloat('D')
prm%D_0 = pl%get_asFloat('D_0') prm%D_0 = pl%get_asFloat('D_0')
prm%Q_cl = pl%get_asFloat('Q_cl') prm%Q_cl = pl%get_asFloat('Q_cl')
prm%atomicVolume = pl%get_asFloat('f_at') * prm%b_sl**3.0_pReal prm%f_at = pl%get_asFloat('f_at') * prm%b_sl**3.0_pReal
prm%D_a = pl%get_asFloat('D_a') * prm%b_sl prm%D_a = pl%get_asFloat('D_a') * prm%b_sl
prm%dipoleformation = pl%get_asBool('dipole_formation_factor', defaultVal = .true.) prm%dipoleformation = pl%get_asBool('dipole_formation_factor', defaultVal = .true.)
@ -186,16 +186,16 @@ module function plastic_disloTungsten_init() result(myPlasticity)
rho_dip_0 = math_expand(rho_dip_0, N_sl) rho_dip_0 = math_expand(rho_dip_0, N_sl)
prm%q = math_expand(prm%q, N_sl) prm%q = math_expand(prm%q, N_sl)
prm%p = math_expand(prm%p, N_sl) prm%p = math_expand(prm%p, N_sl)
prm%delta_F = math_expand(prm%delta_F, N_sl) prm%Q_s = math_expand(prm%Q_s, N_sl)
prm%b_sl = math_expand(prm%b_sl, N_sl) prm%b_sl = math_expand(prm%b_sl, N_sl)
prm%kink_height = math_expand(prm%kink_height, N_sl) prm%h = math_expand(prm%h, N_sl)
prm%w = math_expand(prm%w, N_sl) prm%w = math_expand(prm%w, N_sl)
prm%omega = math_expand(prm%omega, N_sl) prm%omega = math_expand(prm%omega, N_sl)
prm%tau_0 = math_expand(prm%tau_0, N_sl) prm%tau_Peierls = math_expand(prm%tau_Peierls, N_sl)
prm%v0 = math_expand(prm%v0, N_sl) prm%v_0 = math_expand(prm%v_0, N_sl)
prm%B = math_expand(prm%B, N_sl) prm%B = math_expand(prm%B, N_sl)
prm%i_sl = math_expand(prm%i_sl, N_sl) prm%i_sl = math_expand(prm%i_sl, N_sl)
prm%atomicVolume = math_expand(prm%atomicVolume, N_sl) prm%f_at = math_expand(prm%f_at, N_sl)
prm%D_a = math_expand(prm%D_a, N_sl) prm%D_a = math_expand(prm%D_a, N_sl)
! sanity checks ! sanity checks
@ -203,17 +203,17 @@ module function plastic_disloTungsten_init() result(myPlasticity)
if ( prm%Q_cl <= 0.0_pReal) extmsg = trim(extmsg)//' Q_cl' if ( prm%Q_cl <= 0.0_pReal) extmsg = trim(extmsg)//' Q_cl'
if (any(rho_mob_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_mob_0' if (any(rho_mob_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_mob_0'
if (any(rho_dip_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_dip_0' if (any(rho_dip_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_dip_0'
if (any(prm%v0 < 0.0_pReal)) extmsg = trim(extmsg)//' v_0' if (any(prm%v_0 < 0.0_pReal)) extmsg = trim(extmsg)//' v_0'
if (any(prm%b_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' b_sl' if (any(prm%b_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' b_sl'
if (any(prm%delta_F <= 0.0_pReal)) extmsg = trim(extmsg)//' Q_s' if (any(prm%Q_s <= 0.0_pReal)) extmsg = trim(extmsg)//' Q_s'
if (any(prm%tau_0 < 0.0_pReal)) extmsg = trim(extmsg)//' tau_peierls' if (any(prm%tau_Peierls < 0.0_pReal)) extmsg = trim(extmsg)//' tau_Peierls'
if (any(prm%D_a <= 0.0_pReal)) extmsg = trim(extmsg)//' D_a or b_sl' if (any(prm%D_a <= 0.0_pReal)) extmsg = trim(extmsg)//' D_a or b_sl'
if (any(prm%atomicVolume <= 0.0_pReal)) extmsg = trim(extmsg)//' f_at or b_sl' if (any(prm%f_at <= 0.0_pReal)) extmsg = trim(extmsg)//' f_at or b_sl'
else slipActive else slipActive
rho_mob_0= emptyRealArray; rho_dip_0 = emptyRealArray rho_mob_0= emptyRealArray; rho_dip_0 = emptyRealArray
allocate(prm%b_sl,prm%D_a,prm%i_sl,prm%atomicVolume,prm%tau_0, & allocate(prm%b_sl,prm%D_a,prm%i_sl,prm%f_at,prm%tau_Peierls, &
prm%delta_F,prm%v0,prm%p,prm%q,prm%B,prm%kink_height,prm%w,prm%omega, & prm%Q_s,prm%v_0,prm%p,prm%q,prm%B,prm%h,prm%w,prm%omega, &
source = emptyRealArray) source = emptyRealArray)
allocate(prm%forestProjection(0,0)) allocate(prm%forestProjection(0,0))
allocate(prm%h_sl_sl (0,0)) allocate(prm%h_sl_sl (0,0))
@ -354,7 +354,7 @@ module subroutine plastic_disloTungsten_dotState(Mp,T,instance,of)
dot_rho_dip_formation = merge(2.0_pReal*dip_distance* stt%rho_mob(:,of)*abs(dot%gamma_sl(:,of))/prm%b_sl, & ! ToDo: ignore region of spontaneous annihilation dot_rho_dip_formation = merge(2.0_pReal*dip_distance* stt%rho_mob(:,of)*abs(dot%gamma_sl(:,of))/prm%b_sl, & ! ToDo: ignore region of spontaneous annihilation
0.0_pReal, & 0.0_pReal, &
prm%dipoleformation) prm%dipoleformation)
v_cl = (3.0_pReal*prm%mu*VacancyDiffusion*prm%atomicVolume/(2.0_pReal*pi*kB*T)) & v_cl = (3.0_pReal*prm%mu*VacancyDiffusion*prm%f_at/(2.0_pReal*pi*kB*T)) &
* (1.0_pReal/(dip_distance+prm%D_a)) * (1.0_pReal/(dip_distance+prm%D_a))
dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,of))/(dip_distance-prm%D_a) ! ToDo: Discuss with Franz: Stress dependency? dot_rho_dip_climb = (4.0_pReal*v_cl*stt%rho_dip(:,of))/(dip_distance-prm%D_a) ! ToDo: Discuss with Franz: Stress dependency?
end where end where
@ -477,12 +477,12 @@ pure subroutine kinetics(Mp,T,instance,of, &
if (present(tau_pos_out)) tau_pos_out = tau_pos if (present(tau_pos_out)) tau_pos_out = tau_pos
if (present(tau_neg_out)) tau_neg_out = tau_neg if (present(tau_neg_out)) tau_neg_out = tau_neg
associate(BoltzmannRatio => prm%delta_F/(kB*T), & associate(BoltzmannRatio => prm%Q_s/(kB*T), &
dot_gamma_0 => stt%rho_mob(:,of)*prm%b_sl*prm%v0, & dot_gamma_0 => stt%rho_mob(:,of)*prm%b_sl*prm%v_0, &
effectiveLength => dst%Lambda_sl(:,of) - prm%w) effectiveLength => dst%Lambda_sl(:,of) - prm%w)
significantPositiveTau: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check) significantPositiveTau: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check)
StressRatio = (abs(tau_pos)-dst%threshold_stress(:,of))/prm%tau_0 StressRatio = (abs(tau_pos)-dst%threshold_stress(:,of))/prm%tau_Peierls
StressRatio_p = StressRatio** prm%p StressRatio_p = StressRatio** prm%p
StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal) StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal)
needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q) needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q)
@ -490,7 +490,7 @@ pure subroutine kinetics(Mp,T,instance,of, &
t_n = prm%b_sl/(needsGoodName*prm%omega*effectiveLength) t_n = prm%b_sl/(needsGoodName*prm%omega*effectiveLength)
t_k = effectiveLength * prm%B /(2.0_pReal*prm%b_sl*tau_pos) t_k = effectiveLength * prm%B /(2.0_pReal*prm%b_sl*tau_pos)
vel = prm%kink_height/(t_n + t_k) vel = prm%h/(t_n + t_k)
dot_gamma_pos = dot_gamma_0 * sign(vel,tau_pos) * 0.5_pReal dot_gamma_pos = dot_gamma_0 * sign(vel,tau_pos) * 0.5_pReal
else where significantPositiveTau else where significantPositiveTau
@ -500,10 +500,10 @@ pure subroutine kinetics(Mp,T,instance,of, &
if (present(ddot_gamma_dtau_pos)) then if (present(ddot_gamma_dtau_pos)) then
significantPositiveTau2: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check) significantPositiveTau2: where(abs(tau_pos)-dst%threshold_stress(:,of) > tol_math_check)
dtn = -1.0_pReal * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) & dtn = -1.0_pReal * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) &
* (StressRatio)**(prm%p - 1.0_pReal) / prm%tau_0 * (StressRatio)**(prm%p - 1.0_pReal) / prm%tau_Peierls
dtk = -1.0_pReal * t_k / tau_pos dtk = -1.0_pReal * t_k / tau_pos
dvel = -1.0_pReal * prm%kink_height * (dtk + dtn) / (t_n + t_k)**2.0_pReal dvel = -1.0_pReal * prm%h * (dtk + dtn) / (t_n + t_k)**2.0_pReal
ddot_gamma_dtau_pos = dot_gamma_0 * dvel* 0.5_pReal ddot_gamma_dtau_pos = dot_gamma_0 * dvel* 0.5_pReal
else where significantPositiveTau2 else where significantPositiveTau2
@ -512,7 +512,7 @@ pure subroutine kinetics(Mp,T,instance,of, &
endif endif
significantNegativeTau: where(abs(tau_neg)-dst%threshold_stress(:,of) > tol_math_check) significantNegativeTau: where(abs(tau_neg)-dst%threshold_stress(:,of) > tol_math_check)
StressRatio = (abs(tau_neg)-dst%threshold_stress(:,of))/prm%tau_0 StressRatio = (abs(tau_neg)-dst%threshold_stress(:,of))/prm%tau_Peierls
StressRatio_p = StressRatio** prm%p StressRatio_p = StressRatio** prm%p
StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal) StressRatio_pminus1 = StressRatio**(prm%p-1.0_pReal)
needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q) needsGoodName = exp(-BoltzmannRatio*(1-StressRatio_p) ** prm%q)
@ -520,7 +520,7 @@ pure subroutine kinetics(Mp,T,instance,of, &
t_n = prm%b_sl/(needsGoodName*prm%omega*effectiveLength) t_n = prm%b_sl/(needsGoodName*prm%omega*effectiveLength)
t_k = effectiveLength * prm%B /(2.0_pReal*prm%b_sl*tau_pos) t_k = effectiveLength * prm%B /(2.0_pReal*prm%b_sl*tau_pos)
vel = prm%kink_height/(t_n + t_k) vel = prm%h/(t_n + t_k)
dot_gamma_neg = dot_gamma_0 * sign(vel,tau_neg) * 0.5_pReal dot_gamma_neg = dot_gamma_0 * sign(vel,tau_neg) * 0.5_pReal
else where significantNegativeTau else where significantNegativeTau
@ -530,10 +530,10 @@ pure subroutine kinetics(Mp,T,instance,of, &
if (present(ddot_gamma_dtau_neg)) then if (present(ddot_gamma_dtau_neg)) then
significantNegativeTau2: where(abs(tau_neg)-dst%threshold_stress(:,of) > tol_math_check) significantNegativeTau2: where(abs(tau_neg)-dst%threshold_stress(:,of) > tol_math_check)
dtn = -1.0_pReal * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) & dtn = -1.0_pReal * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pReal-StressRatio_p)**(prm%q - 1.0_pReal) &
* (StressRatio)**(prm%p - 1.0_pReal) / prm%tau_0 * (StressRatio)**(prm%p - 1.0_pReal) / prm%tau_Peierls
dtk = -1.0_pReal * t_k / tau_neg dtk = -1.0_pReal * t_k / tau_neg
dvel = -1.0_pReal * prm%kink_height * (dtk + dtn) / (t_n + t_k)**2.0_pReal dvel = -1.0_pReal * prm%h * (dtk + dtn) / (t_n + t_k)**2.0_pReal
ddot_gamma_dtau_neg = dot_gamma_0 * dvel * 0.5_pReal ddot_gamma_dtau_neg = dot_gamma_0 * dvel * 0.5_pReal
else where significantNegativeTau2 else where significantNegativeTau2

148
src/constitutive_plastic_dislotwin.f90
View File

@ -16,38 +16,38 @@ submodule(constitutive:constitutive_plastic) plastic_dislotwin
real(pReal) :: & real(pReal) :: &
mu = 1.0_pReal, & !< equivalent shear modulus mu = 1.0_pReal, & !< equivalent shear modulus
nu = 1.0_pReal, & !< equivalent shear Poisson's ratio nu = 1.0_pReal, & !< equivalent shear Poisson's ratio
D0 = 1.0_pReal, & !< prefactor for self-diffusion coefficient D_0 = 1.0_pReal, & !< prefactor for self-diffusion coefficient
Qsd = 1.0_pReal, & !< activation energy for dislocation climb Q_cl = 1.0_pReal, & !< activation energy for dislocation climb
omega = 1.0_pReal, & !< frequency factor for dislocation climb omega = 1.0_pReal, & !< frequency factor for dislocation climb
D = 1.0_pReal, & !< grain size D = 1.0_pReal, & !< grain size
p_sb = 1.0_pReal, & !< p-exponent in shear band velocity p_sb = 1.0_pReal, & !< p-exponent in shear band velocity
q_sb = 1.0_pReal, & !< q-exponent in shear band velocity q_sb = 1.0_pReal, & !< q-exponent in shear band velocity
CEdgeDipMinDistance = 1.0_pReal, & !< adjustment parameter to calculate minimum dipole distance D_a = 1.0_pReal, & !< adjustment parameter to calculate minimum dipole distance
i_tw = 1.0_pReal, & !< adjustment parameter to calculate MFP for twinning i_tw = 1.0_pReal, & !< adjustment parameter to calculate MFP for twinning
tau_0 = 1.0_pReal, & !< strength due to elements in solid solution 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_tw = 1.0_pReal, & !< Length of twin nuclei in Burgers vectors
L_tr = 1.0_pReal, & !< Length of trans nuclei in Burgers vectors L_tr = 1.0_pReal, & !< Length of trans nuclei in Burgers vectors
xc_twin = 1.0_pReal, & !< critical distance for formation of twin nucleus x_c_tw = 1.0_pReal, & !< critical distance for formation of twin nucleus
xc_trans = 1.0_pReal, & !< critical distance for formation of trans nucleus x_c_tr = 1.0_pReal, & !< critical distance for formation of trans nucleus
V_cs = 1.0_pReal, & !< cross slip volume V_cs = 1.0_pReal, & !< cross slip volume
sbResistance = 1.0_pReal, & !< value for shearband resistance xi_sb = 1.0_pReal, & !< value for shearband resistance
sbVelocity = 1.0_pReal, & !< value for shearband velocity_0 v_sb = 1.0_pReal, & !< value for shearband velocity_0
E_sb = 1.0_pReal, & !< activation energy for shear bands E_sb = 1.0_pReal, & !< activation energy for shear bands
SFE_0K = 1.0_pReal, & !< stacking fault energy at zero K Gamma_sf_0K = 1.0_pReal, & !< stacking fault energy at zero K
dSFE_dT = 1.0_pReal, & !< temperature dependence of stacking fault energy dGamma_sf_dT = 1.0_pReal, & !< temperature dependence of stacking fault energy
gamma_fcc_hex = 1.0_pReal, & !< Free energy difference between austensite and martensite delta_G = 1.0_pReal, & !< Free energy difference between austensite and martensite
i_tr = 1.0_pReal, & !< adjustment parameter to calculate MFP for transformation i_tr = 1.0_pReal, & !< adjustment parameter to calculate MFP for transformation
h = 1.0_pReal !< Stack height of hex nucleus h = 1.0_pReal !< Stack height of hex nucleus
real(pReal), allocatable, dimension(:) :: & real(pReal), allocatable, dimension(:) :: &
b_sl, & !< absolute length of burgers vector [m] for each slip system b_sl, & !< absolute length of Burgers vector [m] for each slip system
b_tw, & !< absolute length of burgers vector [m] for each twin system b_tw, & !< absolute length of Burgers vector [m] for each twin system
b_tr, & !< absolute length of burgers vector [m] for each transformation system b_tr, & !< absolute length of Burgers vector [m] for each transformation system
Delta_F,& !< activation energy for glide [J] for each slip system Q_s,& !< activation energy for glide [J] for each slip system
v0, & !< dislocation velocity prefactor [m/s] for each slip system v_0, & !< dislocation velocity prefactor [m/s] for each slip system
dot_N_0_tw, & !< twin nucleation rate [1/m³s] for each twin system dot_N_0_tw, & !< twin nucleation rate [1/m³s] for each twin system
dot_N_0_tr, & !< trans nucleation rate [1/m³s] for each trans system dot_N_0_tr, & !< trans nucleation rate [1/m³s] for each trans system
t_tw, & !< twin thickness [m] for each twin system t_tw, & !< twin thickness [m] for each twin system
CLambdaSlip, & !< Adj. parameter for distance between 2 forest dislocations for each slip system i_sl, & !< Adj. parameter for distance between 2 forest dislocations for each slip system
t_tr, & !< martensite lamellar thickness [m] for each trans system and instance t_tr, & !< martensite lamellar thickness [m] for each trans system and instance
p, & !< p-exponent in glide velocity p, & !< p-exponent in glide velocity
q, & !< q-exponent in glide velocity q, & !< q-exponent in glide velocity
@ -209,23 +209,23 @@ module function plastic_dislotwin_init() result(myPlasticity)
rho_mob_0 = pl%get_asFloats('rho_mob_0', requiredSize=size(N_sl)) rho_mob_0 = pl%get_asFloats('rho_mob_0', requiredSize=size(N_sl))
rho_dip_0 = pl%get_asFloats('rho_dip_0', requiredSize=size(N_sl)) rho_dip_0 = pl%get_asFloats('rho_dip_0', requiredSize=size(N_sl))
prm%v0 = pl%get_asFloats('v_0', requiredSize=size(N_sl)) prm%v_0 = pl%get_asFloats('v_0', requiredSize=size(N_sl))
prm%b_sl = pl%get_asFloats('b_sl', requiredSize=size(N_sl)) prm%b_sl = pl%get_asFloats('b_sl', requiredSize=size(N_sl))
prm%Delta_F = pl%get_asFloats('Q_s', requiredSize=size(N_sl)) prm%Q_s = pl%get_asFloats('Q_s', requiredSize=size(N_sl))
prm%CLambdaSlip = pl%get_asFloats('i_sl', requiredSize=size(N_sl)) prm%i_sl = pl%get_asFloats('i_sl', requiredSize=size(N_sl))
prm%p = pl%get_asFloats('p_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%q = pl%get_asFloats('q_sl', requiredSize=size(N_sl))
prm%B = pl%get_asFloats('B', requiredSize=size(N_sl), & prm%B = pl%get_asFloats('B', requiredSize=size(N_sl), &
defaultVal=[(0.0_pReal, i=1,size(N_sl))]) defaultVal=[(0.0_pReal, i=1,size(N_sl))])
prm%tau_0 = pl%get_asFloat('tau_0') prm%tau_0 = pl%get_asFloat('tau_0')
prm%CEdgeDipMinDistance = pl%get_asFloat('D_a') prm%D_a = pl%get_asFloat('D_a')
prm%D0 = pl%get_asFloat('D_0') prm%D_0 = pl%get_asFloat('D_0')
prm%Qsd = pl%get_asFloat('Q_cl') prm%Q_cl = pl%get_asFloat('Q_cl')
prm%ExtendedDislocations = pl%get_asBool('extend_dislocations',defaultVal = .false.) prm%ExtendedDislocations = pl%get_asBool('extend_dislocations',defaultVal = .false.)
if (prm%ExtendedDislocations) then if (prm%ExtendedDislocations) then
prm%SFE_0K = pl%get_asFloat('Gamma_sf_0K') prm%Gamma_sf_0K = pl%get_asFloat('Gamma_sf_0K')
prm%dSFE_dT = pl%get_asFloat('dGamma_sf_dT') prm%dGamma_sf_dT = pl%get_asFloat('dGamma_sf_dT')
endif endif
prm%dipoleformation = .not. pl%get_asBool('no_dipole_formation',defaultVal = .false.) prm%dipoleformation = .not. pl%get_asBool('no_dipole_formation',defaultVal = .false.)
@ -238,29 +238,29 @@ module function plastic_dislotwin_init() result(myPlasticity)
! expand: family => system ! expand: family => system
rho_mob_0 = math_expand(rho_mob_0, N_sl) rho_mob_0 = math_expand(rho_mob_0, N_sl)
rho_dip_0 = math_expand(rho_dip_0, N_sl) rho_dip_0 = math_expand(rho_dip_0, N_sl)
prm%v0 = math_expand(prm%v0, N_sl) prm%v_0 = math_expand(prm%v_0, N_sl)
prm%b_sl = math_expand(prm%b_sl, N_sl) prm%b_sl = math_expand(prm%b_sl, N_sl)
prm%Delta_F = math_expand(prm%Delta_F, N_sl) prm%Q_s = math_expand(prm%Q_s, N_sl)
prm%CLambdaSlip = math_expand(prm%CLambdaSlip, N_sl) prm%i_sl = math_expand(prm%i_sl, N_sl)
prm%p = math_expand(prm%p, N_sl) prm%p = math_expand(prm%p, N_sl)
prm%q = math_expand(prm%q, N_sl) prm%q = math_expand(prm%q, N_sl)
prm%B = math_expand(prm%B, N_sl) prm%B = math_expand(prm%B, N_sl)
! sanity checks ! sanity checks
if ( prm%D0 <= 0.0_pReal) extmsg = trim(extmsg)//' D_0' if ( prm%D_0 <= 0.0_pReal) extmsg = trim(extmsg)//' D_0'
if ( prm%Qsd <= 0.0_pReal) extmsg = trim(extmsg)//' Q_cl' if ( prm%Q_cl <= 0.0_pReal) extmsg = trim(extmsg)//' Q_cl'
if (any(rho_mob_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_mob_0' if (any(rho_mob_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_mob_0'
if (any(rho_dip_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_dip_0' if (any(rho_dip_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_dip_0'
if (any(prm%v0 < 0.0_pReal)) extmsg = trim(extmsg)//' v_0' if (any(prm%v_0 < 0.0_pReal)) extmsg = trim(extmsg)//' v_0'
if (any(prm%b_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' b_sl' if (any(prm%b_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' b_sl'
if (any(prm%Delta_F <= 0.0_pReal)) extmsg = trim(extmsg)//' Q_s' if (any(prm%Q_s <= 0.0_pReal)) extmsg = trim(extmsg)//' Q_s'
if (any(prm%CLambdaSlip <= 0.0_pReal)) extmsg = trim(extmsg)//' i_sl' if (any(prm%i_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' i_sl'
if (any(prm%B < 0.0_pReal)) extmsg = trim(extmsg)//' B' if (any(prm%B < 0.0_pReal)) extmsg = trim(extmsg)//' B'
if (any(prm%p<=0.0_pReal .or. prm%p>1.0_pReal)) extmsg = trim(extmsg)//' p_sl' if (any(prm%p<=0.0_pReal .or. prm%p>1.0_pReal)) extmsg = trim(extmsg)//' p_sl'
if (any(prm%q< 1.0_pReal .or. prm%q>2.0_pReal)) extmsg = trim(extmsg)//' q_sl' if (any(prm%q< 1.0_pReal .or. prm%q>2.0_pReal)) extmsg = trim(extmsg)//' q_sl'
else slipActive else slipActive
rho_mob_0 = emptyRealArray; rho_dip_0 = emptyRealArray rho_mob_0 = emptyRealArray; rho_dip_0 = emptyRealArray
allocate(prm%b_sl,prm%Delta_F,prm%v0,prm%CLambdaSlip,prm%p,prm%q,prm%B,source=emptyRealArray) allocate(prm%b_sl,prm%Q_s,prm%v_0,prm%i_sl,prm%p,prm%q,prm%B,source=emptyRealArray)
allocate(prm%forestProjection(0,0),prm%h_sl_sl(0,0)) allocate(prm%forestProjection(0,0),prm%h_sl_sl(0,0))
endif slipActive endif slipActive
@ -279,7 +279,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%t_tw = pl%get_asFloats('t_tw', requiredSize=size(N_tw)) prm%t_tw = pl%get_asFloats('t_tw', requiredSize=size(N_tw))
prm%r = pl%get_asFloats('p_tw', requiredSize=size(N_tw)) prm%r = pl%get_asFloats('p_tw', requiredSize=size(N_tw))
prm%xc_twin = pl%get_asFloat('x_c_tw') prm%x_c_tw = pl%get_asFloat('x_c_tw')
prm%L_tw = pl%get_asFloat('L_tw') prm%L_tw = pl%get_asFloat('L_tw')
prm%i_tw = pl%get_asFloat('i_tw') prm%i_tw = pl%get_asFloat('i_tw')
@ -300,7 +300,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%r = math_expand(prm%r,N_tw) prm%r = math_expand(prm%r,N_tw)
! sanity checks ! sanity checks
if ( prm%xc_twin < 0.0_pReal) extmsg = trim(extmsg)//' x_c_twin' if ( prm%x_c_tw < 0.0_pReal) extmsg = trim(extmsg)//' x_c_twin'
if ( prm%L_tw < 0.0_pReal) extmsg = trim(extmsg)//' L_tw' if ( prm%L_tw < 0.0_pReal) extmsg = trim(extmsg)//' L_tw'
if ( prm%i_tw < 0.0_pReal) extmsg = trim(extmsg)//' i_tw' if ( prm%i_tw < 0.0_pReal) extmsg = trim(extmsg)//' i_tw'
if (any(prm%b_tw < 0.0_pReal)) extmsg = trim(extmsg)//' b_tw' if (any(prm%b_tw < 0.0_pReal)) extmsg = trim(extmsg)//' b_tw'
@ -324,8 +324,8 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%h = pl%get_asFloat('h', defaultVal=0.0_pReal) ! ToDo: How to handle that??? prm%h = pl%get_asFloat('h', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%i_tr = pl%get_asFloat('i_tr', defaultVal=0.0_pReal) ! ToDo: How to handle that??? prm%i_tr = pl%get_asFloat('i_tr', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%gamma_fcc_hex = pl%get_asFloat('delta_G') prm%delta_G = pl%get_asFloat('delta_G')
prm%xc_trans = pl%get_asFloat('x_c_tr', defaultVal=0.0_pReal) ! ToDo: How to handle that??? prm%x_c_tr = pl%get_asFloat('x_c_tr', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%L_tr = pl%get_asFloat('L_tr') prm%L_tr = pl%get_asFloat('L_tr')
prm%h_tr_tr = lattice_interaction_TransByTrans(N_tr,pl%get_asFloats('h_tr_tr'), & prm%h_tr_tr = lattice_interaction_TransByTrans(N_tr,pl%get_asFloats('h_tr_tr'), &
@ -351,7 +351,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%s = math_expand(prm%s,N_tr) prm%s = math_expand(prm%s,N_tr)
! sanity checks ! sanity checks
if ( prm%xc_trans < 0.0_pReal) extmsg = trim(extmsg)//' x_c_trans' if ( prm%x_c_tr < 0.0_pReal) extmsg = trim(extmsg)//' x_c_trans'
if ( prm%L_tr < 0.0_pReal) extmsg = trim(extmsg)//' L_tr' if ( prm%L_tr < 0.0_pReal) extmsg = trim(extmsg)//' L_tr'
if ( prm%i_tr < 0.0_pReal) extmsg = trim(extmsg)//' i_tr' if ( prm%i_tr < 0.0_pReal) extmsg = trim(extmsg)//' i_tr'
if (any(prm%t_tr < 0.0_pReal)) extmsg = trim(extmsg)//' t_tr' if (any(prm%t_tr < 0.0_pReal)) extmsg = trim(extmsg)//' t_tr'
@ -366,15 +366,15 @@ module function plastic_dislotwin_init() result(myPlasticity)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! shearband related parameters ! shearband related parameters
prm%sbVelocity = pl%get_asFloat('v_sb',defaultVal=0.0_pReal) prm%v_sb = pl%get_asFloat('v_sb',defaultVal=0.0_pReal)
if (prm%sbVelocity > 0.0_pReal) then if (prm%v_sb > 0.0_pReal) then
prm%sbResistance = pl%get_asFloat('xi_sb') prm%xi_sb = pl%get_asFloat('xi_sb')
prm%E_sb = pl%get_asFloat('Q_sb') prm%E_sb = pl%get_asFloat('Q_sb')
prm%p_sb = pl%get_asFloat('p_sb') prm%p_sb = pl%get_asFloat('p_sb')
prm%q_sb = pl%get_asFloat('q_sb') prm%q_sb = pl%get_asFloat('q_sb')
! sanity checks ! sanity checks
if (prm%sbResistance < 0.0_pReal) extmsg = trim(extmsg)//' xi_sb' if (prm%xi_sb < 0.0_pReal) extmsg = trim(extmsg)//' xi_sb'
if (prm%E_sb < 0.0_pReal) extmsg = trim(extmsg)//' Q_sb' if (prm%E_sb < 0.0_pReal) extmsg = trim(extmsg)//' Q_sb'
if (prm%p_sb <= 0.0_pReal) extmsg = trim(extmsg)//' p_sb' if (prm%p_sb <= 0.0_pReal) extmsg = trim(extmsg)//' p_sb'
if (prm%q_sb <= 0.0_pReal) extmsg = trim(extmsg)//' q_sb' if (prm%q_sb <= 0.0_pReal) extmsg = trim(extmsg)//' q_sb'
@ -386,8 +386,8 @@ module function plastic_dislotwin_init() result(myPlasticity)
prm%D = pl%get_asFloat('D') prm%D = pl%get_asFloat('D')
twinOrSlipActive: if (prm%sum_N_tw + prm%sum_N_tr > 0) then twinOrSlipActive: if (prm%sum_N_tw + prm%sum_N_tr > 0) then
prm%SFE_0K = pl%get_asFloat('Gamma_sf_0K') prm%Gamma_sf_0K = pl%get_asFloat('Gamma_sf_0K')
prm%dSFE_dT = pl%get_asFloat('dGamma_sf_dT') prm%dGamma_sf_dT = pl%get_asFloat('dGamma_sf_dT')
prm%V_cs = pl%get_asFloat('V_cs') prm%V_cs = pl%get_asFloat('V_cs')
endif twinOrSlipActive endif twinOrSlipActive
@ -602,7 +602,7 @@ module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
Lp = Lp * f_unrotated Lp = Lp * f_unrotated
dLp_dMp = dLp_dMp * f_unrotated dLp_dMp = dLp_dMp * f_unrotated
shearBandingContribution: if(dNeq0(prm%sbVelocity)) then shearBandingContribution: if(dNeq0(prm%v_sb)) then
BoltzmannRatio = prm%E_sb/(kB*T) BoltzmannRatio = prm%E_sb/(kB*T)
call math_eigh33(eigValues,eigVectors,Mp) ! is Mp symmetric by design? call math_eigh33(eigValues,eigVectors,Mp) ! is Mp symmetric by design?
@ -613,10 +613,10 @@ module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
tau = math_tensordot(Mp,P_sb) tau = math_tensordot(Mp,P_sb)
significantShearBandStress: if (abs(tau) > tol_math_check) then significantShearBandStress: if (abs(tau) > tol_math_check) then
StressRatio_p = (abs(tau)/prm%sbResistance)**prm%p_sb StressRatio_p = (abs(tau)/prm%xi_sb)**prm%p_sb
dot_gamma_sb = sign(prm%sbVelocity*exp(-BoltzmannRatio*(1-StressRatio_p)**prm%q_sb), tau) dot_gamma_sb = sign(prm%v_sb*exp(-BoltzmannRatio*(1-StressRatio_p)**prm%q_sb), tau)
ddot_gamma_dtau = abs(dot_gamma_sb)*BoltzmannRatio* prm%p_sb*prm%q_sb/ prm%sbResistance & ddot_gamma_dtau = abs(dot_gamma_sb)*BoltzmannRatio* prm%p_sb*prm%q_sb/ prm%xi_sb &
* (abs(tau)/prm%sbResistance)**(prm%p_sb-1.0_pReal) & * (abs(tau)/prm%xi_sb)**(prm%p_sb-1.0_pReal) &
* (1.0_pReal-StressRatio_p)**(prm%q_sb-1.0_pReal) * (1.0_pReal-StressRatio_p)**(prm%q_sb-1.0_pReal)
Lp = Lp + dot_gamma_sb * P_sb Lp = Lp + dot_gamma_sb * P_sb
@ -654,7 +654,7 @@ module subroutine plastic_dislotwin_dotState(Mp,T,instance,of)
Gamma, & !< stacking fault energy Gamma, & !< stacking fault energy
tau, & tau, &
sigma_cl, & !< climb stress sigma_cl, & !< climb stress
b_d !< ratio of burgers vector to stacking fault width b_d !< ratio of Burgers vector to stacking fault width
real(pReal), dimension(param(instance)%sum_N_sl) :: & real(pReal), dimension(param(instance)%sum_N_sl) :: &
dot_rho_dip_formation, & dot_rho_dip_formation, &
dot_rho_dip_climb, & dot_rho_dip_climb, &
@ -675,7 +675,7 @@ module subroutine plastic_dislotwin_dotState(Mp,T,instance,of)
call kinetics_slip(Mp,T,instance,of,dot_gamma_sl) call kinetics_slip(Mp,T,instance,of,dot_gamma_sl)
dot%gamma_sl(:,of) = abs(dot_gamma_sl) dot%gamma_sl(:,of) = abs(dot_gamma_sl)
rho_dip_distance_min = prm%CEdgeDipMinDistance*prm%b_sl rho_dip_distance_min = prm%D_a*prm%b_sl
slipState: do i = 1, prm%sum_N_sl slipState: do i = 1, prm%sum_N_sl
tau = math_tensordot(Mp,prm%P_sl(1:3,1:3,i)) tau = math_tensordot(Mp,prm%P_sl(1:3,1:3,i))
@ -701,12 +701,12 @@ module subroutine plastic_dislotwin_dotState(Mp,T,instance,of)
!@details: Refer: Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981 !@details: Refer: 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))) sigma_cl = dot_product(prm%n0_sl(1:3,i),matmul(Mp,prm%n0_sl(1:3,i)))
if (prm%ExtendedDislocations) then if (prm%ExtendedDislocations) then
Gamma = prm%SFE_0K + prm%dSFE_dT * T Gamma = prm%Gamma_sf_0K + prm%dGamma_sf_dT * T
b_d = 24.0_pReal*PI*(1.0_pReal - prm%nu)/(2.0_pReal + prm%nu)* Gamma/(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))
else else
b_d = 1.0_pReal b_d = 1.0_pReal
endif endif
v_cl = 2.0_pReal*prm%omega*b_d**2.0_pReal*exp(-prm%Qsd/(kB*T)) & 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) * (exp(abs(sigma_cl)*prm%b_sl(i)**3.0_pReal/(kB*T)) - 1.0_pReal)
dot_rho_dip_climb(i) = 4.0_pReal*v_cl*stt%rho_dip(i,of) & dot_rho_dip_climb(i) = 4.0_pReal*v_cl*stt%rho_dip(i,of) &
@ -768,7 +768,7 @@ module subroutine plastic_dislotwin_dependentState(T,instance,of)
sumf_twin = sum(stt%f_tw(1:prm%sum_N_tw,of)) sumf_twin = sum(stt%f_tw(1:prm%sum_N_tw,of))
sumf_trans = sum(stt%f_tr(1:prm%sum_N_tr,of)) sumf_trans = sum(stt%f_tr(1:prm%sum_N_tr,of))
Gamma = prm%SFE_0K + prm%dSFE_dT * T Gamma = prm%Gamma_sf_0K + prm%dGamma_sf_dT * T
!* rescaled volume fraction for topology !* rescaled volume fraction for topology
f_over_t_tw = stt%f_tw(1:prm%sum_N_tw,of)/prm%t_tw ! this is per system ... f_over_t_tw = stt%f_tw(1:prm%sum_N_tw,of)/prm%t_tw ! this is per system ...
@ -776,7 +776,7 @@ module subroutine plastic_dislotwin_dependentState(T,instance,of)
! ToDo ...Physically correct, but naming could be adjusted ! ToDo ...Physically correct, but naming could be adjusted
inv_lambda_sl_sl = sqrt(matmul(prm%forestProjection, & inv_lambda_sl_sl = sqrt(matmul(prm%forestProjection, &
stt%rho_mob(:,of)+stt%rho_dip(:,of)))/prm%CLambdaSlip stt%rho_mob(:,of)+stt%rho_dip(:,of)))/prm%i_sl
if (prm%sum_N_tw > 0 .and. prm%sum_N_sl > 0) & 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_tw = matmul(prm%h_sl_tw,f_over_t_tw)/(1.0_pReal-sumf_twin)
@ -805,21 +805,21 @@ module subroutine plastic_dislotwin_dependentState(T,instance,of)
!* threshold stress for growing twin/martensite !* threshold stress for growing twin/martensite
if(prm%sum_N_tw == prm%sum_N_sl) & if(prm%sum_N_tw == prm%sum_N_sl) &
dst%tau_hat_tw(:,of) = Gamma/(3.0_pReal*prm%b_tw) & dst%tau_hat_tw(:,of) = Gamma/(3.0_pReal*prm%b_tw) &
+ 3.0_pReal*prm%b_tw*prm%mu/(prm%L_tw*prm%b_sl) ! slip burgers here correct? + 3.0_pReal*prm%b_tw*prm%mu/(prm%L_tw*prm%b_sl) ! slip Burgers here correct?
if(prm%sum_N_tr == prm%sum_N_sl) & if(prm%sum_N_tr == prm%sum_N_sl) &
dst%tau_hat_tr(:,of) = Gamma/(3.0_pReal*prm%b_tr) & dst%tau_hat_tr(:,of) = Gamma/(3.0_pReal*prm%b_tr) &
+ 3.0_pReal*prm%b_tr*prm%mu/(prm%L_tr*prm%b_sl) & ! slip burgers here correct? + 3.0_pReal*prm%b_tr*prm%mu/(prm%L_tr*prm%b_sl) & ! slip Burgers here correct?
+ prm%h*prm%gamma_fcc_hex/ (3.0_pReal*prm%b_tr) + prm%h*prm%delta_G/ (3.0_pReal*prm%b_tr)
dst%V_tw(:,of) = (PI/4.0_pReal)*prm%t_tw*dst%Lambda_tw(:,of)**2.0_pReal dst%V_tw(:,of) = (PI/4.0_pReal)*prm%t_tw*dst%Lambda_tw(:,of)**2.0_pReal
dst%V_tr(:,of) = (PI/4.0_pReal)*prm%t_tr*dst%Lambda_tr(:,of)**2.0_pReal dst%V_tr(:,of) = (PI/4.0_pReal)*prm%t_tr*dst%Lambda_tr(:,of)**2.0_pReal
x0 = prm%mu*prm%b_tw**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the burgers vector for slip and is the same for twin and trans x0 = prm%mu*prm%b_tw**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the Burgers vector for slip and is the same for twin and trans
dst%tau_r_tw(:,of) = prm%mu*prm%b_tw/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%xc_twin)+cos(pi/3.0_pReal)/x0) dst%tau_r_tw(:,of) = prm%mu*prm%b_tw/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tw)+cos(pi/3.0_pReal)/x0)
x0 = prm%mu*prm%b_tr**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the burgers vector for slip x0 = prm%mu*prm%b_tr**2.0_pReal/(Gamma*8.0_pReal*PI)*(2.0_pReal+prm%nu)/(1.0_pReal-prm%nu) ! ToDo: In the paper, this is the Burgers vector for slip
dst%tau_r_tr(:,of) = prm%mu*prm%b_tr/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%xc_trans)+cos(pi/3.0_pReal)/x0) dst%tau_r_tr(:,of) = prm%mu*prm%b_tr/(2.0_pReal*PI)*(1.0_pReal/(x0+prm%x_c_tr)+cos(pi/3.0_pReal)/x0)
end associate end associate
@ -927,8 +927,8 @@ pure subroutine kinetics_slip(Mp,T,instance,of, &
significantStress: where(tau_eff > tol_math_check) significantStress: where(tau_eff > tol_math_check)
stressRatio = tau_eff/prm%tau_0 stressRatio = tau_eff/prm%tau_0
StressRatio_p = stressRatio** prm%p StressRatio_p = stressRatio** prm%p
BoltzmannRatio = prm%Delta_F/(kB*T) BoltzmannRatio = prm%Q_s/(kB*T)
v_wait_inverse = prm%v0**(-1.0_pReal) * exp(BoltzmannRatio*(1.0_pReal-StressRatio_p)** prm%q) v_wait_inverse = prm%v_0**(-1.0_pReal) * exp(BoltzmannRatio*(1.0_pReal-StressRatio_p)** prm%q)
v_run_inverse = prm%B/(tau_eff*prm%b_sl) v_run_inverse = prm%B/(tau_eff*prm%b_sl)
dot_gamma_sl = sign(stt%rho_mob(:,of)*prm%b_sl/(v_wait_inverse+v_run_inverse),tau) dot_gamma_sl = sign(stt%rho_mob(:,of)*prm%b_sl/(v_wait_inverse+v_run_inverse),tau)

6
src/constitutive_plastic_isotropic.f90
View File

@ -14,7 +14,7 @@ submodule(constitutive:constitutive_plastic) plastic_isotropic
M, & !< Taylor factor M, & !< Taylor factor
dot_gamma_0, & !< reference strain rate dot_gamma_0, & !< reference strain rate
n, & !< stress exponent n, & !< stress exponent
h0, & h_0, &
h_ln, & h_ln, &
xi_inf, & !< maximum critical stress xi_inf, & !< maximum critical stress
a, & a, &
@ -109,7 +109,7 @@ module function plastic_isotropic_init() result(myPlasticity)
prm%xi_inf = pl%get_asFloat('xi_inf') prm%xi_inf = pl%get_asFloat('xi_inf')
prm%dot_gamma_0 = pl%get_asFloat('dot_gamma_0') prm%dot_gamma_0 = pl%get_asFloat('dot_gamma_0')
prm%n = pl%get_asFloat('n') prm%n = pl%get_asFloat('n')
prm%h0 = pl%get_asFloat('h_0') prm%h_0 = pl%get_asFloat('h_0')
prm%M = pl%get_asFloat('M') prm%M = pl%get_asFloat('M')
prm%h_ln = pl%get_asFloat('h_ln', defaultVal=0.0_pReal) prm%h_ln = pl%get_asFloat('h_ln', defaultVal=0.0_pReal)
prm%c_1 = pl%get_asFloat('c_1', defaultVal=0.0_pReal) prm%c_1 = pl%get_asFloat('c_1', defaultVal=0.0_pReal)
@ -310,7 +310,7 @@ module subroutine plastic_isotropic_dotState(Mp,instance,of)
/ prm%c_4 * (dot_gamma / prm%dot_gamma_0)**(1.0_pReal / prm%n) / prm%c_4 * (dot_gamma / prm%dot_gamma_0)**(1.0_pReal / prm%n)
endif endif
dot%xi(of) = dot_gamma & dot%xi(of) = dot_gamma &
* ( prm%h0 + prm%h_ln * log(dot_gamma) ) & * ( prm%h_0 + prm%h_ln * log(dot_gamma) ) &
* abs( 1.0_pReal - stt%xi(of)/xi_inf_star )**prm%a & * abs( 1.0_pReal - stt%xi(of)/xi_inf_star )**prm%a &
* sign(1.0_pReal, 1.0_pReal - stt%xi(of)/xi_inf_star) * sign(1.0_pReal, 1.0_pReal - stt%xi(of)/xi_inf_star)
else else

80
src/constitutive_plastic_kinehardening.f90
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@ -9,15 +9,15 @@ submodule(constitutive:constitutive_plastic) plastic_kinehardening
type :: tParameters type :: tParameters
real(pReal) :: & real(pReal) :: &
gdot0 = 1.0_pReal, & !< reference shear strain rate for slip n = 1.0_pReal, & !< stress exponent for slip
n = 1.0_pReal !< stress exponent for slip dot_gamma_0 = 1.0_pReal !< reference shear strain rate for slip
real(pReal), allocatable, dimension(:) :: & real(pReal), allocatable, dimension(:) :: &
theta0, & !< initial hardening rate of forward stress for each slip h_0_f, & !< initial hardening rate of forward stress for each slip
theta1, & !< asymptotic hardening rate of forward stress for each slip h_inf_f, & !< asymptotic hardening rate of forward stress for each slip
theta0_b, & !< initial hardening rate of back stress for each slip h_0_b, & !< initial hardening rate of back stress for each slip
theta1_b, & !< asymptotic hardening rate of back stress for each slip h_inf_b, & !< asymptotic hardening rate of back stress for each slip
tau1, & xi_inf_f, &
tau1_b xi_inf_b
real(pReal), allocatable, dimension(:,:) :: & real(pReal), allocatable, dimension(:,:) :: &
interaction_slipslip !< slip resistance from slip activity interaction_slipslip !< slip resistance from slip activity
real(pReal), allocatable, dimension(:,:,:) :: & real(pReal), allocatable, dimension(:,:,:) :: &
@ -125,7 +125,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
if(trim(phase%get_asString('lattice')) == 'bcc') then if(trim(phase%get_asString('lattice')) == 'bcc') then
a = pl%get_asFloats('nonSchmid_coefficients',defaultVal = emptyRealArray) a = pl%get_asFloats('a_nonSchmid',defaultVal = emptyRealArray)
if(size(a) > 0) prm%nonSchmidActive = .true. if(size(a) > 0) prm%nonSchmidActive = .true.
prm%nonSchmid_pos = lattice_nonSchmidMatrix(N_sl,a,+1) prm%nonSchmid_pos = lattice_nonSchmidMatrix(N_sl,a,+1)
prm%nonSchmid_neg = lattice_nonSchmidMatrix(N_sl,a,-1) prm%nonSchmid_neg = lattice_nonSchmidMatrix(N_sl,a,-1)
@ -137,38 +137,38 @@ module function plastic_kinehardening_init() result(myPlasticity)
pl%get_asFloats('h_sl_sl'), & pl%get_asFloats('h_sl_sl'), &
phase%get_asString('lattice')) phase%get_asString('lattice'))
xi_0 = pl%get_asFloats('xi_0', requiredSize=size(N_sl)) xi_0 = pl%get_asFloats('xi_0', requiredSize=size(N_sl))
prm%tau1 = pl%get_asFloats('xi_inf_f', requiredSize=size(N_sl)) prm%xi_inf_f = pl%get_asFloats('xi_inf_f', requiredSize=size(N_sl))
prm%tau1_b = pl%get_asFloats('xi_inf_b', requiredSize=size(N_sl)) prm%xi_inf_b = pl%get_asFloats('xi_inf_b', requiredSize=size(N_sl))
prm%theta0 = pl%get_asFloats('h_0_f', requiredSize=size(N_sl)) prm%h_0_f = pl%get_asFloats('h_0_f', requiredSize=size(N_sl))
prm%theta1 = pl%get_asFloats('h_inf_f', requiredSize=size(N_sl)) prm%h_inf_f = pl%get_asFloats('h_inf_f', requiredSize=size(N_sl))
prm%theta0_b = pl%get_asFloats('h_0_b', requiredSize=size(N_sl)) prm%h_0_b = pl%get_asFloats('h_0_b', requiredSize=size(N_sl))
prm%theta1_b = pl%get_asFloats('h_inf_b', requiredSize=size(N_sl)) prm%h_inf_b = pl%get_asFloats('h_inf_b', requiredSize=size(N_sl))
prm%gdot0 = pl%get_asFloat('dot_gamma_0') prm%dot_gamma_0 = pl%get_asFloat('dot_gamma_0')
prm%n = pl%get_asFloat('n') prm%n = pl%get_asFloat('n')
! expand: family => system ! expand: family => system
xi_0 = math_expand(xi_0, N_sl) xi_0 = math_expand(xi_0, N_sl)
prm%tau1 = math_expand(prm%tau1, N_sl) prm%xi_inf_f = math_expand(prm%xi_inf_f, N_sl)
prm%tau1_b = math_expand(prm%tau1_b, N_sl) prm%xi_inf_b = math_expand(prm%xi_inf_b, N_sl)
prm%theta0 = math_expand(prm%theta0, N_sl) prm%h_0_f = math_expand(prm%h_0_f, N_sl)
prm%theta1 = math_expand(prm%theta1, N_sl) prm%h_inf_f = math_expand(prm%h_inf_f, N_sl)
prm%theta0_b = math_expand(prm%theta0_b,N_sl) prm%h_0_b = math_expand(prm%h_0_b, N_sl)
prm%theta1_b = math_expand(prm%theta1_b,N_sl) prm%h_inf_b = math_expand(prm%h_inf_b, N_sl)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! sanity checks ! sanity checks
if ( prm%gdot0 <= 0.0_pReal) extmsg = trim(extmsg)//' dot_gamma_0' if ( prm%dot_gamma_0 <= 0.0_pReal) extmsg = trim(extmsg)//' dot_gamma_0'
if ( prm%n <= 0.0_pReal) extmsg = trim(extmsg)//' n' if ( prm%n <= 0.0_pReal) extmsg = trim(extmsg)//' n'
if (any(xi_0 <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_0' if (any(xi_0 <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_0'
if (any(prm%tau1 <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_inf_f' if (any(prm%xi_inf_f <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_inf_f'
if (any(prm%tau1_b <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_inf_b' if (any(prm%xi_inf_b <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_inf_b'
!ToDo: Any sensible checks for theta? !ToDo: Any sensible checks for theta?
else slipActive else slipActive
xi_0 = emptyRealArray xi_0 = emptyRealArray
allocate(prm%tau1,prm%tau1_b,prm%theta0,prm%theta1,prm%theta0_b,prm%theta1_b,source=emptyRealArray) allocate(prm%xi_inf_f,prm%xi_inf_b,prm%h_0_f,prm%h_inf_f,prm%h_0_b,prm%h_inf_b,source=emptyRealArray)
allocate(prm%interaction_SlipSlip(0,0)) allocate(prm%interaction_SlipSlip(0,0))
endif slipActive endif slipActive
@ -303,16 +303,16 @@ module subroutine plastic_kinehardening_dotState(Mp,instance,of)
dot%crss(:,of) = matmul(prm%interaction_SlipSlip,dot%accshear(:,of)) & dot%crss(:,of) = matmul(prm%interaction_SlipSlip,dot%accshear(:,of)) &
* ( prm%theta1 & * ( prm%h_inf_f &
+ (prm%theta0 - prm%theta1 + prm%theta0*prm%theta1*sumGamma/prm%tau1) & + (prm%h_0_f - prm%h_inf_f + prm%h_0_f*prm%h_inf_f*sumGamma/prm%xi_inf_f) &
* exp(-sumGamma*prm%theta0/prm%tau1) & * exp(-sumGamma*prm%h_0_f/prm%xi_inf_f) &
) )
dot%crss_back(:,of) = stt%sense(:,of)*dot%accshear(:,of) * & dot%crss_back(:,of) = stt%sense(:,of)*dot%accshear(:,of) * &
( prm%theta1_b + & ( prm%h_inf_b + &
(prm%theta0_b - prm%theta1_b & (prm%h_0_b - prm%h_inf_b &
+ prm%theta0_b*prm%theta1_b/(prm%tau1_b+stt%chi0(:,of))*(stt%accshear(:,of)-stt%gamma0(:,of))& + prm%h_0_b*prm%h_inf_b/(prm%xi_inf_b+stt%chi0(:,of))*(stt%accshear(:,of)-stt%gamma0(:,of))&
) *exp(-(stt%accshear(:,of)-stt%gamma0(:,of)) *prm%theta0_b/(prm%tau1_b+stt%chi0(:,of))) & ) *exp(-(stt%accshear(:,of)-stt%gamma0(:,of)) *prm%h_0_b/(prm%xi_inf_b+stt%chi0(:,of))) &
) )
end associate end associate
@ -442,14 +442,14 @@ pure subroutine kinetics(Mp,instance,of, &
enddo enddo
where(dNeq0(tau_pos)) where(dNeq0(tau_pos))
gdot_pos = prm%gdot0 * merge(0.5_pReal,1.0_pReal, prm%nonSchmidActive) & ! 1/2 if non-Schmid active gdot_pos = prm%dot_gamma_0 * merge(0.5_pReal,1.0_pReal, prm%nonSchmidActive) & ! 1/2 if non-Schmid active
* sign(abs(tau_pos/stt%crss(:,of))**prm%n, tau_pos) * sign(abs(tau_pos/stt%crss(:,of))**prm%n, tau_pos)
else where else where
gdot_pos = 0.0_pReal gdot_pos = 0.0_pReal
end where end where
where(dNeq0(tau_neg)) where(dNeq0(tau_neg))
gdot_neg = prm%gdot0 * 0.5_pReal & ! only used if non-Schmid active, always 1/2 gdot_neg = prm%dot_gamma_0 * 0.5_pReal & ! only used if non-Schmid active, always 1/2
* sign(abs(tau_neg/stt%crss(:,of))**prm%n, tau_neg) * sign(abs(tau_neg/stt%crss(:,of))**prm%n, tau_neg)
else where else where
gdot_neg = 0.0_pReal gdot_neg = 0.0_pReal

356
src/constitutive_plastic_nonlocal.f90
View File

@ -46,58 +46,58 @@ submodule(constitutive:constitutive_plastic) plastic_nonlocal
type :: tInitialParameters !< container type for internal constitutive parameters type :: tInitialParameters !< container type for internal constitutive parameters
real(pReal) :: & real(pReal) :: &
rhoSglScatter, & !< standard deviation of scatter in initial dislocation density sigma_rho_u, & !< standard deviation of scatter in initial dislocation density
rhoSglRandom, & random_rho_u, &
rhoSglRandomBinning random_rho_u_binning
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
rhoSglEdgePos0, & !< initial edge_pos dislocation density rho_u_ed_pos_0, & !< initial edge_pos dislocation density
rhoSglEdgeNeg0, & !< initial edge_neg dislocation density rho_u_ed_neg_0, & !< initial edge_neg dislocation density
rhoSglScrewPos0, & !< initial screw_pos dislocation density rho_u_sc_pos_0, & !< initial screw_pos dislocation density
rhoSglScrewNeg0, & !< initial screw_neg dislocation density rho_u_sc_neg_0, & !< initial screw_neg dislocation density
rhoDipEdge0, & !< initial edge dipole dislocation density rho_d_ed_0, & !< initial edge dipole dislocation density
rhoDipScrew0 !< initial screw dipole dislocation density rho_d_sc_0 !< initial screw dipole dislocation density
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
N_sl N_sl
end type tInitialParameters end type tInitialParameters
type :: tParameters !< container type for internal constitutive parameters type :: tParameters !< container type for internal constitutive parameters
real(pReal) :: & real(pReal) :: &
atomicVolume, & !< atomic volume V_at, & !< atomic volume
Dsd0, & !< prefactor for self-diffusion coefficient D_0, & !< prefactor for self-diffusion coefficient
selfDiffusionEnergy, & !< activation enthalpy for diffusion Q_cl, & !< activation enthalpy for diffusion
atol_rho, & !< absolute tolerance for dislocation density in state integration atol_rho, & !< absolute tolerance for dislocation density in state integration
significantRho, & !< density considered significant rho_significant, & !< density considered significant
significantN, & !< number of dislocations considered significant rho_min, & !< number of dislocations considered significant
doublekinkwidth, & !< width of a doubkle kink in multiples of the burgers vector length b w, & !< width of a doubkle kink in multiples of the Burgers vector length b
solidSolutionEnergy, & !< activation energy for solid solution in J Q_sol, & !< activation energy for solid solution in J
solidSolutionSize, & !< solid solution obstacle size in multiples of the burgers vector length f_sol, & !< solid solution obstacle size in multiples of the Burgers vector length
solidSolutionConcentration, & !< concentration of solid solution in atomic parts c_sol, & !< concentration of solid solution in atomic parts
p, & !< parameter for kinetic law (Kocks,Argon,Ashby) p, & !< parameter for kinetic law (Kocks,Argon,Ashby)
q, & !< parameter for kinetic law (Kocks,Argon,Ashby) q, & !< parameter for kinetic law (Kocks,Argon,Ashby)
viscosity, & !< viscosity for dislocation glide in Pa s eta, & !< viscosity for dislocation glide in Pa s
fattack, & !< attack frequency in Hz nu_a, & !< attack frequency in Hz
surfaceTransmissivity, & !< transmissivity at free surface chi_surface, & !< transmissivity at free surface
grainboundaryTransmissivity, & !< transmissivity at grain boundary (identified by different texture) chi_GB, & !< transmissivity at grain boundary (identified by different texture)
CFLfactor, & !< safety factor for CFL flux condition f_c, & !< safety factor for CFL flux condition
fEdgeMultiplication, & !< factor that determines how much edge dislocations contribute to multiplication (0...1) f_ed_mult, & !< factor that determines how much edge dislocations contribute to multiplication (0...1)
linetensionEffect, & f_F, &
edgeJogFactor, & f_ed, &
mu, & mu, &
nu nu
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
minDipoleHeight_edge, & !< minimum stable edge dipole height d_ed, & !< minimum stable edge dipole height
minDipoleHeight_screw, & !< minimum stable screw dipole height d_sc, & !< minimum stable screw dipole height
peierlsstress_edge, & tau_Peierls_ed, &
peierlsstress_screw, & tau_Peierls_sc, &
lambda0, & !< mean free path prefactor for each i_sl, & !< mean free path prefactor for each
burgers !< absolute length of burgers vector [m] b_sl !< absolute length of Burgers vector [m]
real(pReal), dimension(:,:), allocatable :: & real(pReal), dimension(:,:), allocatable :: &
slip_normal, & slip_normal, &
slip_direction, & slip_direction, &
slip_transverse, & slip_transverse, &
minDipoleHeight, & ! edge and screw minDipoleHeight, & ! edge and screw
peierlsstress, & ! edge and screw peierlsstress, & ! edge and screw
interactionSlipSlip ,& !< coefficients for slip-slip interaction h_sl_sl ,& !< coefficients for slip-slip interaction
forestProjection_Edge, & !< matrix of forest projections of edge dislocations forestProjection_Edge, & !< matrix of forest projections of edge dislocations
forestProjection_Screw !< matrix of forest projections of screw dislocations forestProjection_Screw !< matrix of forest projections of screw dislocations
real(pReal), dimension(:,:,:), allocatable :: & real(pReal), dimension(:,:,:), allocatable :: &
@ -244,7 +244,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
if(trim(phase%get_asString('lattice')) == 'bcc') then if(trim(phase%get_asString('lattice')) == 'bcc') then
a = pl%get_asFloats('nonSchmid_coefficients',defaultVal = emptyRealArray) a = pl%get_asFloats('a_nonSchmid',defaultVal = emptyRealArray)
if(size(a) > 0) prm%nonSchmidActive = .true. if(size(a) > 0) prm%nonSchmidActive = .true.
prm%nonSchmid_pos = lattice_nonSchmidMatrix(ini%N_sl,a,+1) prm%nonSchmid_pos = lattice_nonSchmidMatrix(ini%N_sl,a,+1)
prm%nonSchmid_neg = lattice_nonSchmidMatrix(ini%N_sl,a,-1) prm%nonSchmid_neg = lattice_nonSchmidMatrix(ini%N_sl,a,-1)
@ -253,9 +253,9 @@ module function plastic_nonlocal_init() result(myPlasticity)
prm%nonSchmid_neg = prm%Schmid prm%nonSchmid_neg = prm%Schmid
endif endif
prm%interactionSlipSlip = lattice_interaction_SlipBySlip(ini%N_sl, & prm%h_sl_sl = lattice_interaction_SlipBySlip(ini%N_sl, &
pl%get_asFloats('h_sl_sl'), & pl%get_asFloats('h_sl_sl'), &
phase%get_asString('lattice')) phase%get_asString('lattice'))
prm%forestProjection_edge = lattice_forestProjection_edge (ini%N_sl,phase%get_asString('lattice'),& prm%forestProjection_edge = lattice_forestProjection_edge (ini%N_sl,phase%get_asString('lattice'),&
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
@ -279,113 +279,113 @@ module function plastic_nonlocal_init() result(myPlasticity)
enddo enddo
enddo enddo
ini%rhoSglEdgePos0 = pl%get_asFloats('rho_u_ed_pos_0', requiredSize=size(ini%N_sl)) ini%rho_u_ed_pos_0 = pl%get_asFloats('rho_u_ed_pos_0', requiredSize=size(ini%N_sl))
ini%rhoSglEdgeNeg0 = pl%get_asFloats('rho_u_ed_neg_0', requiredSize=size(ini%N_sl)) ini%rho_u_ed_neg_0 = pl%get_asFloats('rho_u_ed_neg_0', requiredSize=size(ini%N_sl))
ini%rhoSglScrewPos0 = pl%get_asFloats('rho_u_sc_pos_0', requiredSize=size(ini%N_sl)) ini%rho_u_sc_pos_0 = pl%get_asFloats('rho_u_sc_pos_0', requiredSize=size(ini%N_sl))
ini%rhoSglScrewNeg0 = pl%get_asFloats('rho_u_sc_neg_0', requiredSize=size(ini%N_sl)) ini%rho_u_sc_neg_0 = pl%get_asFloats('rho_u_sc_neg_0', requiredSize=size(ini%N_sl))
ini%rhoDipEdge0 = pl%get_asFloats('rho_d_ed_0', requiredSize=size(ini%N_sl)) ini%rho_d_ed_0 = pl%get_asFloats('rho_d_ed_0', requiredSize=size(ini%N_sl))
ini%rhoDipScrew0 = pl%get_asFloats('rho_d_sc_0', requiredSize=size(ini%N_sl)) ini%rho_d_sc_0 = pl%get_asFloats('rho_d_sc_0', requiredSize=size(ini%N_sl))
prm%lambda0 = pl%get_asFloats('i_sl', requiredSize=size(ini%N_sl)) prm%i_sl = pl%get_asFloats('i_sl', requiredSize=size(ini%N_sl))
prm%burgers = pl%get_asFloats('b_sl', requiredSize=size(ini%N_sl)) prm%b_sl = pl%get_asFloats('b_sl', requiredSize=size(ini%N_sl))
prm%lambda0 = math_expand(prm%lambda0,ini%N_sl) prm%i_sl = math_expand(prm%i_sl,ini%N_sl)
prm%burgers = math_expand(prm%burgers,ini%N_sl) prm%b_sl = math_expand(prm%b_sl,ini%N_sl)
prm%minDipoleHeight_edge = pl%get_asFloats('d_ed', requiredSize=size(ini%N_sl)) prm%d_ed = pl%get_asFloats('d_ed', requiredSize=size(ini%N_sl))
prm%minDipoleHeight_screw = pl%get_asFloats('d_sc', requiredSize=size(ini%N_sl)) prm%d_sc = pl%get_asFloats('d_sc', requiredSize=size(ini%N_sl))
prm%minDipoleHeight_edge = math_expand(prm%minDipoleHeight_edge, ini%N_sl) prm%d_ed = math_expand(prm%d_ed,ini%N_sl)
prm%minDipoleHeight_screw = math_expand(prm%minDipoleHeight_screw,ini%N_sl) prm%d_sc = math_expand(prm%d_sc,ini%N_sl)
allocate(prm%minDipoleHeight(prm%sum_N_sl,2)) allocate(prm%minDipoleHeight(prm%sum_N_sl,2))
prm%minDipoleHeight(:,1) = prm%minDipoleHeight_edge prm%minDipoleHeight(:,1) = prm%d_ed
prm%minDipoleHeight(:,2) = prm%minDipoleHeight_screw prm%minDipoleHeight(:,2) = prm%d_sc
prm%peierlsstress_edge = pl%get_asFloats('tau_peierls_ed', requiredSize=size(ini%N_sl)) prm%tau_Peierls_ed = pl%get_asFloats('tau_Peierls_ed', requiredSize=size(ini%N_sl))
prm%peierlsstress_screw = pl%get_asFloats('tau_peierls_sc', requiredSize=size(ini%N_sl)) prm%tau_Peierls_sc = pl%get_asFloats('tau_Peierls_sc', requiredSize=size(ini%N_sl))
prm%peierlsstress_edge = math_expand(prm%peierlsstress_edge, ini%N_sl) prm%tau_Peierls_ed = math_expand(prm%tau_Peierls_ed,ini%N_sl)
prm%peierlsstress_screw = math_expand(prm%peierlsstress_screw,ini%N_sl) prm%tau_Peierls_sc = math_expand(prm%tau_Peierls_sc,ini%N_sl)
allocate(prm%peierlsstress(prm%sum_N_sl,2)) allocate(prm%peierlsstress(prm%sum_N_sl,2))
prm%peierlsstress(:,1) = prm%peierlsstress_edge prm%peierlsstress(:,1) = prm%tau_Peierls_ed
prm%peierlsstress(:,2) = prm%peierlsstress_screw prm%peierlsstress(:,2) = prm%tau_Peierls_sc
prm%significantRho = pl%get_asFloat('rho_significant') prm%rho_significant = pl%get_asFloat('rho_significant')
prm%significantN = pl%get_asFloat('rho_num_significant', 0.0_pReal) prm%rho_min = pl%get_asFloat('rho_min', 0.0_pReal)
prm%CFLfactor = pl%get_asFloat('f_c',defaultVal=2.0_pReal) prm%f_c = pl%get_asFloat('f_c',defaultVal=2.0_pReal)
prm%atomicVolume = pl%get_asFloat('V_at') prm%V_at = pl%get_asFloat('V_at')
prm%Dsd0 = pl%get_asFloat('D_0') !,'dsd0' prm%D_0 = pl%get_asFloat('D_0')
prm%selfDiffusionEnergy = pl%get_asFloat('Q_cl') !,'qsd' prm%Q_cl = pl%get_asFloat('Q_cl')
prm%linetensionEffect = pl%get_asFloat('f_F') prm%f_F = pl%get_asFloat('f_F')
prm%edgeJogFactor = pl%get_asFloat('f_ed') !,'edgejogs' prm%f_ed = pl%get_asFloat('f_ed') !,'edgejogs'
prm%doublekinkwidth = pl%get_asFloat('w') prm%w = pl%get_asFloat('w')
prm%solidSolutionEnergy = pl%get_asFloat('Q_sol') prm%Q_sol = pl%get_asFloat('Q_sol')
prm%solidSolutionSize = pl%get_asFloat('f_sol') prm%f_sol = pl%get_asFloat('f_sol')
prm%solidSolutionConcentration = pl%get_asFloat('c_sol') prm%c_sol = pl%get_asFloat('c_sol')
prm%p = pl%get_asFloat('p_sl') prm%p = pl%get_asFloat('p_sl')
prm%q = pl%get_asFloat('q_sl') prm%q = pl%get_asFloat('q_sl')
prm%viscosity = pl%get_asFloat('eta') prm%eta = pl%get_asFloat('eta')
prm%fattack = pl%get_asFloat('nu_a') prm%nu_a = pl%get_asFloat('nu_a')
! ToDo: discuss logic ! ToDo: discuss logic
ini%rhoSglScatter = pl%get_asFloat('sigma_rho_u') ini%sigma_rho_u = pl%get_asFloat('sigma_rho_u')
ini%rhoSglRandom = pl%get_asFloat('random_rho_u',defaultVal= 0.0_pReal) ini%random_rho_u = pl%get_asFloat('random_rho_u',defaultVal= 0.0_pReal)
if (pl%contains('random_rho_u')) & if (pl%contains('random_rho_u')) &
ini%rhoSglRandomBinning = pl%get_asFloat('random_rho_u_binning',defaultVal=0.0_pReal) !ToDo: useful default? ini%random_rho_u_binning = pl%get_asFloat('random_rho_u_binning',defaultVal=0.0_pReal) !ToDo: useful default?
! if (rhoSglRandom(instance) < 0.0_pReal) & ! if (rhoSglRandom(instance) < 0.0_pReal) &
! if (rhoSglRandomBinning(instance) <= 0.0_pReal) & ! if (rhoSglRandomBinning(instance) <= 0.0_pReal) &
prm%surfaceTransmissivity = pl%get_asFloat('chi_surface',defaultVal=1.0_pReal) prm%chi_surface = pl%get_asFloat('chi_surface',defaultVal=1.0_pReal)
prm%grainboundaryTransmissivity = pl%get_asFloat('chi_GB', defaultVal=-1.0_pReal) prm%chi_GB = pl%get_asFloat('chi_GB', defaultVal=-1.0_pReal)
prm%fEdgeMultiplication = pl%get_asFloat('f_ed_mult') prm%f_ed_mult = pl%get_asFloat('f_ed_mult')
prm%shortRangeStressCorrection = pl%get_asBool('short_range_stress_correction', defaultVal = .false.) prm%shortRangeStressCorrection = pl%get_asBool('short_range_stress_correction', defaultVal = .false.)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! sanity checks ! sanity checks
if (any(prm%burgers < 0.0_pReal)) extmsg = trim(extmsg)//' b_sl' if (any(prm%b_sl < 0.0_pReal)) extmsg = trim(extmsg)//' b_sl'
if (any(prm%lambda0 <= 0.0_pReal)) extmsg = trim(extmsg)//' i_sl' if (any(prm%i_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' i_sl'
if (any(ini%rhoSglEdgePos0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_u_ed_pos_0' if (any(ini%rho_u_ed_pos_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_u_ed_pos_0'
if (any(ini%rhoSglEdgeNeg0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_u_ed_neg_0' if (any(ini%rho_u_ed_neg_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_u_ed_neg_0'
if (any(ini%rhoSglScrewPos0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_u_sc_pos_0' if (any(ini%rho_u_sc_pos_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_u_sc_pos_0'
if (any(ini%rhoSglScrewNeg0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_u_sc_neg_0' if (any(ini%rho_u_sc_neg_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_u_sc_neg_0'
if (any(ini%rhoDipEdge0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_d_ed_0' if (any(ini%rho_d_ed_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_d_ed_0'
if (any(ini%rhoDipScrew0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_d_sc_0' if (any(ini%rho_d_sc_0 < 0.0_pReal)) extmsg = trim(extmsg)//' rho_d_sc_0'
if (any(prm%peierlsstress < 0.0_pReal)) extmsg = trim(extmsg)//' tau_peierls' if (any(prm%peierlsstress < 0.0_pReal)) extmsg = trim(extmsg)//' tau_peierls'
if (any(prm%minDipoleHeight < 0.0_pReal)) extmsg = trim(extmsg)//' d_ed or d_sc' if (any(prm%minDipoleHeight < 0.0_pReal)) extmsg = trim(extmsg)//' d_ed or d_sc'
if (prm%viscosity <= 0.0_pReal) extmsg = trim(extmsg)//' eta' if (prm%eta <= 0.0_pReal) extmsg = trim(extmsg)//' eta'
if (prm%selfDiffusionEnergy <= 0.0_pReal) extmsg = trim(extmsg)//' Q_cl' if (prm%Q_cl <= 0.0_pReal) extmsg = trim(extmsg)//' Q_cl'
if (prm%fattack <= 0.0_pReal) extmsg = trim(extmsg)//' nu_a' if (prm%nu_a <= 0.0_pReal) extmsg = trim(extmsg)//' nu_a'
if (prm%doublekinkwidth <= 0.0_pReal) extmsg = trim(extmsg)//' w' if (prm%w <= 0.0_pReal) extmsg = trim(extmsg)//' w'
if (prm%Dsd0 < 0.0_pReal) extmsg = trim(extmsg)//' D_0' if (prm%D_0 < 0.0_pReal) extmsg = trim(extmsg)//' D_0'
if (prm%atomicVolume <= 0.0_pReal) extmsg = trim(extmsg)//' V_at' ! ToDo: in disloTungsten, the atomic volume is given as a factor if (prm%V_at <= 0.0_pReal) extmsg = trim(extmsg)//' V_at' ! ToDo: in disloTungsten, the atomic volume is given as a factor
if (prm%significantN < 0.0_pReal) extmsg = trim(extmsg)//' rho_num_significant' if (prm%rho_min < 0.0_pReal) extmsg = trim(extmsg)//' rho_min'
if (prm%significantrho < 0.0_pReal) extmsg = trim(extmsg)//' rho_significant' if (prm%rho_significant < 0.0_pReal) extmsg = trim(extmsg)//' rho_significant'
if (prm%atol_rho < 0.0_pReal) extmsg = trim(extmsg)//' atol_rho' if (prm%atol_rho < 0.0_pReal) extmsg = trim(extmsg)//' atol_rho'
if (prm%CFLfactor < 0.0_pReal) extmsg = trim(extmsg)//' f_c' if (prm%f_c < 0.0_pReal) extmsg = trim(extmsg)//' f_c'
if (prm%p <= 0.0_pReal .or. prm%p > 1.0_pReal) extmsg = trim(extmsg)//' p_sl' if (prm%p <= 0.0_pReal .or. prm%p > 1.0_pReal) extmsg = trim(extmsg)//' p_sl'
if (prm%q < 1.0_pReal .or. prm%q > 2.0_pReal) extmsg = trim(extmsg)//' q_sl' if (prm%q < 1.0_pReal .or. prm%q > 2.0_pReal) extmsg = trim(extmsg)//' q_sl'
if (prm%linetensionEffect < 0.0_pReal .or. prm%linetensionEffect > 1.0_pReal) & if (prm%f_F < 0.0_pReal .or. prm%f_F > 1.0_pReal) &
extmsg = trim(extmsg)//' f_F' extmsg = trim(extmsg)//' f_F'
if (prm%edgeJogFactor < 0.0_pReal .or. prm%edgeJogFactor > 1.0_pReal) & if (prm%f_ed < 0.0_pReal .or. prm%f_ed > 1.0_pReal) &
extmsg = trim(extmsg)//' f_ed' extmsg = trim(extmsg)//' f_ed'
if (prm%solidSolutionEnergy <= 0.0_pReal) extmsg = trim(extmsg)//' Q_sol' if (prm%Q_sol <= 0.0_pReal) extmsg = trim(extmsg)//' Q_sol'
if (prm%solidSolutionSize <= 0.0_pReal) extmsg = trim(extmsg)//' f_sol' if (prm%f_sol <= 0.0_pReal) extmsg = trim(extmsg)//' f_sol'
if (prm%solidSolutionConcentration <= 0.0_pReal) extmsg = trim(extmsg)//' c_sol' if (prm%c_sol <= 0.0_pReal) extmsg = trim(extmsg)//' c_sol'
if (prm%grainboundaryTransmissivity > 1.0_pReal) extmsg = trim(extmsg)//' chi_GB' if (prm%chi_GB > 1.0_pReal) extmsg = trim(extmsg)//' chi_GB'
if (prm%surfaceTransmissivity < 0.0_pReal .or. prm%surfaceTransmissivity > 1.0_pReal) & if (prm%chi_surface < 0.0_pReal .or. prm%chi_surface > 1.0_pReal) &
extmsg = trim(extmsg)//' chi_surface' extmsg = trim(extmsg)//' chi_surface'
if (prm%fEdgeMultiplication < 0.0_pReal .or. prm%fEdgeMultiplication > 1.0_pReal) & if (prm%f_ed_mult < 0.0_pReal .or. prm%f_ed_mult > 1.0_pReal) &
extmsg = trim(extmsg)//' f_ed_mult' extmsg = trim(extmsg)//' f_ed_mult'
endif slipActive endif slipActive
@ -412,7 +412,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
call IO_error(212,ext_msg='IPneighborhood does not exist') call IO_error(212,ext_msg='IPneighborhood does not exist')
plasticState(p)%offsetDeltaState = 0 ! ToDo: state structure does not follow convention plasticState(p)%offsetDeltaState = 0 ! ToDo: state structure does not follow convention
st0%rho => plasticState(p)%state0 (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:) st0%rho => plasticState(p)%state0 (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:)
stt%rho => plasticState(p)%state (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:) stt%rho => plasticState(p)%state (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:)
@ -620,16 +620,16 @@ module subroutine plastic_nonlocal_dependentState(F, Fp, instance, of, ip, el)
! coefficients are corrected for the line tension effect ! coefficients are corrected for the line tension effect
! (see Kubin,Devincre,Hoc; 2008; Modeling dislocation storage rates and mean free paths in face-centered cubic crystals) ! (see Kubin,Devincre,Hoc; 2008; Modeling dislocation storage rates and mean free paths in face-centered cubic crystals)
if (any(lattice_structure(material_phaseAt(1,el)) == [LATTICE_bcc_ID,LATTICE_fcc_ID])) then if (any(lattice_structure(material_phaseAt(1,el)) == [LATTICE_bcc_ID,LATTICE_fcc_ID])) then
myInteractionMatrix = prm%interactionSlipSlip & myInteractionMatrix = prm%h_sl_sl &
* spread(( 1.0_pReal - prm%linetensionEffect & * spread(( 1.0_pReal - prm%f_F &
+ prm%linetensionEffect & + prm%f_F &
* log(0.35_pReal * prm%burgers * sqrt(max(stt%rho_forest(:,of),prm%significantRho))) & * log(0.35_pReal * prm%b_sl * sqrt(max(stt%rho_forest(:,of),prm%rho_significant))) &
/ log(0.35_pReal * prm%burgers * 1e6_pReal))** 2.0_pReal,2,prm%sum_N_sl) / log(0.35_pReal * prm%b_sl * 1e6_pReal))** 2.0_pReal,2,prm%sum_N_sl)
else else
myInteractionMatrix = prm%interactionSlipSlip myInteractionMatrix = prm%h_sl_sl
endif endif
dst%tau_pass(:,of) = prm%mu * prm%burgers & dst%tau_pass(:,of) = prm%mu * prm%b_sl &
* sqrt(matmul(myInteractionMatrix,sum(abs(rho),2))) * sqrt(matmul(myInteractionMatrix,sum(abs(rho),2)))
!*** calculate the dislocation stress of the neighboring excess dislocation densities !*** calculate the dislocation stress of the neighboring excess dislocation densities
@ -731,7 +731,7 @@ module subroutine plastic_nonlocal_dependentState(F, Fp, instance, of, ip, el)
where(rhoTotal > 0.0_pReal) rhoExcessGradient_over_rho = rhoExcessGradient / rhoTotal where(rhoTotal > 0.0_pReal) rhoExcessGradient_over_rho = rhoExcessGradient / rhoTotal
! ... gives the local stress correction when multiplied with a factor ! ... gives the local stress correction when multiplied with a factor
dst%tau_back(s,of) = - prm%mu * prm%burgers(s) / (2.0_pReal * PI) & dst%tau_back(s,of) = - prm%mu * prm%b_sl(s) / (2.0_pReal * PI) &
* ( rhoExcessGradient_over_rho(1) / (1.0_pReal - prm%nu) & * ( rhoExcessGradient_over_rho(1) / (1.0_pReal - prm%nu) &
+ rhoExcessGradient_over_rho(2)) + rhoExcessGradient_over_rho(2))
enddo enddo
@ -841,7 +841,7 @@ module subroutine plastic_nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
forall (s = 1:ns, t = 5:8, rhoSgl(s,t) * v(s,t-4) < 0.0_pReal) & forall (s = 1:ns, t = 5:8, rhoSgl(s,t) * v(s,t-4) < 0.0_pReal) &
rhoSgl(s,t-4) = rhoSgl(s,t-4) + abs(rhoSgl(s,t)) rhoSgl(s,t-4) = rhoSgl(s,t-4) + abs(rhoSgl(s,t))
gdotTotal = sum(rhoSgl(:,1:4) * v, 2) * prm%burgers gdotTotal = sum(rhoSgl(:,1:4) * v, 2) * prm%b_sl
Lp = 0.0_pReal Lp = 0.0_pReal
dLp_dMp = 0.0_pReal dLp_dMp = 0.0_pReal
@ -850,10 +850,10 @@ module subroutine plastic_nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
forall (i=1:3,j=1:3,k=1:3,l=1:3) & forall (i=1:3,j=1:3,k=1:3,l=1:3) &
dLp_dMp(i,j,k,l) = dLp_dMp(i,j,k,l) & dLp_dMp(i,j,k,l) = dLp_dMp(i,j,k,l) &
+ prm%Schmid(i,j,s) * prm%Schmid(k,l,s) & + prm%Schmid(i,j,s) * prm%Schmid(k,l,s) &
* sum(rhoSgl(s,1:4) * dv_dtau(s,1:4)) * prm%burgers(s) & * sum(rhoSgl(s,1:4) * dv_dtau(s,1:4)) * prm%b_sl(s) &
+ prm%Schmid(i,j,s) & + prm%Schmid(i,j,s) &
* ( prm%nonSchmid_pos(k,l,s) * rhoSgl(s,3) * dv_dtauNS(s,3) & * ( prm%nonSchmid_pos(k,l,s) * rhoSgl(s,3) * dv_dtauNS(s,3) &
- prm%nonSchmid_neg(k,l,s) * rhoSgl(s,4) * dv_dtauNS(s,4)) * prm%burgers(s) - prm%nonSchmid_neg(k,l,s) * rhoSgl(s,4) * dv_dtauNS(s,4)) * prm%b_sl(s)
enddo enddo
end associate end associate
@ -929,8 +929,8 @@ module subroutine plastic_nonlocal_deltaState(Mp,instance,of,ip,el)
if (abs(tau(s)) < 1.0e-15_pReal) tau(s) = 1.0e-15_pReal if (abs(tau(s)) < 1.0e-15_pReal) tau(s) = 1.0e-15_pReal
enddo enddo
dUpper(:,1) = prm%mu * prm%burgers/(8.0_pReal * PI * (1.0_pReal - prm%nu) * abs(tau)) dUpper(:,1) = prm%mu * prm%b_sl/(8.0_pReal * PI * (1.0_pReal - prm%nu) * abs(tau))
dUpper(:,2) = prm%mu * prm%burgers/(4.0_pReal * PI * abs(tau)) dUpper(:,2) = prm%mu * prm%b_sl/(4.0_pReal * PI * abs(tau))
where(dNeq0(sqrt(sum(abs(rho(:,edg)),2)))) & where(dNeq0(sqrt(sum(abs(rho(:,edg)),2)))) &
dUpper(:,1) = min(1.0_pReal/sqrt(sum(abs(rho(:,edg)),2)),dUpper(:,1)) dUpper(:,1) = min(1.0_pReal/sqrt(sum(abs(rho(:,edg)),2)),dUpper(:,1))
@ -1041,7 +1041,7 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
my_rhoSgl0 = rho0(:,sgl) my_rhoSgl0 = rho0(:,sgl)
forall (s = 1:ns, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,instance),of) forall (s = 1:ns, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,instance),of)
gdot = rhoSgl(:,1:4) * v * spread(prm%burgers,2,4) gdot = rhoSgl(:,1:4) * v * spread(prm%b_sl,2,4)
#ifdef DEBUG #ifdef DEBUG
if (debugConstitutive%basic & if (debugConstitutive%basic &
@ -1060,8 +1060,8 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
enddo enddo
dLower = prm%minDipoleHeight dLower = prm%minDipoleHeight
dUpper(:,1) = prm%mu * prm%burgers/(8.0_pReal * PI * (1.0_pReal - prm%nu) * abs(tau)) dUpper(:,1) = prm%mu * prm%b_sl/(8.0_pReal * PI * (1.0_pReal - prm%nu) * abs(tau))
dUpper(:,2) = prm%mu * prm%burgers/(4.0_pReal * PI * abs(tau)) dUpper(:,2) = prm%mu * prm%b_sl/(4.0_pReal * PI * abs(tau))
where(dNeq0(sqrt(sum(abs(rho(:,edg)),2)))) & where(dNeq0(sqrt(sum(abs(rho(:,edg)),2)))) &
dUpper(:,1) = min(1.0_pReal/sqrt(sum(abs(rho(:,edg)),2)),dUpper(:,1)) dUpper(:,1) = min(1.0_pReal/sqrt(sum(abs(rho(:,edg)),2)),dUpper(:,1))
@ -1075,18 +1075,18 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
rhoDotMultiplication = 0.0_pReal rhoDotMultiplication = 0.0_pReal
isBCC: if (lattice_structure(ph) == LATTICE_bcc_ID) then isBCC: if (lattice_structure(ph) == LATTICE_bcc_ID) then
forall (s = 1:ns, sum(abs(v(s,1:4))) > 0.0_pReal) forall (s = 1:ns, sum(abs(v(s,1:4))) > 0.0_pReal)
rhoDotMultiplication(s,1:2) = sum(abs(gdot(s,3:4))) / prm%burgers(s) & ! assuming double-cross-slip of screws to be decisive for multiplication rhoDotMultiplication(s,1:2) = sum(abs(gdot(s,3:4))) / prm%b_sl(s) & ! assuming double-cross-slip of screws to be decisive for multiplication
* sqrt(stt%rho_forest(s,of)) / prm%lambda0(s) ! & ! mean free path * sqrt(stt%rho_forest(s,of)) / prm%i_sl(s) ! & ! mean free path
! * 2.0_pReal * sum(abs(v(s,3:4))) / sum(abs(v(s,1:4))) ! ratio of screw to overall velocity determines edge generation ! * 2.0_pReal * sum(abs(v(s,3:4))) / sum(abs(v(s,1:4))) ! ratio of screw to overall velocity determines edge generation
rhoDotMultiplication(s,3:4) = sum(abs(gdot(s,3:4))) /prm%burgers(s) & ! assuming double-cross-slip of screws to be decisive for multiplication rhoDotMultiplication(s,3:4) = sum(abs(gdot(s,3:4))) /prm%b_sl(s) & ! assuming double-cross-slip of screws to be decisive for multiplication
* sqrt(stt%rho_forest(s,of)) / prm%lambda0(s) ! & ! mean free path * sqrt(stt%rho_forest(s,of)) / prm%i_sl(s) ! & ! mean free path
! * 2.0_pReal * sum(abs(v(s,1:2))) / sum(abs(v(s,1:4))) ! ratio of edge to overall velocity determines screw generation ! * 2.0_pReal * sum(abs(v(s,1:2))) / sum(abs(v(s,1:4))) ! ratio of edge to overall velocity determines screw generation
endforall endforall
else isBCC else isBCC
rhoDotMultiplication(:,1:4) = spread( & rhoDotMultiplication(:,1:4) = spread( &
(sum(abs(gdot(:,1:2)),2) * prm%fEdgeMultiplication + sum(abs(gdot(:,3:4)),2)) & (sum(abs(gdot(:,1:2)),2) * prm%f_ed_mult + sum(abs(gdot(:,3:4)),2)) &
* sqrt(stt%rho_forest(:,of)) / prm%lambda0 / prm%burgers, 2, 4) * sqrt(stt%rho_forest(:,of)) / prm%i_sl / prm%b_sl, 2, 4)
endif isBCC endif isBCC
forall (s = 1:ns, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,instance),of) forall (s = 1:ns, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,instance),of)
@ -1097,20 +1097,20 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
!*** formation by glide !*** formation by glide
do c = 1,2 do c = 1,2
rhoDotSingle2DipoleGlide(:,2*c-1) = -2.0_pReal * dUpper(:,c) / prm%burgers & rhoDotSingle2DipoleGlide(:,2*c-1) = -2.0_pReal * dUpper(:,c) / prm%b_sl &
* ( rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) & ! negative mobile --> positive mobile * ( rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) & ! negative mobile --> positive mobile
+ rhoSgl(:,2*c) * abs(gdot(:,2*c-1)) & ! positive mobile --> negative mobile + rhoSgl(:,2*c) * abs(gdot(:,2*c-1)) & ! positive mobile --> negative mobile
+ abs(rhoSgl(:,2*c+4)) * abs(gdot(:,2*c-1))) ! positive mobile --> negative immobile + abs(rhoSgl(:,2*c+4)) * abs(gdot(:,2*c-1))) ! positive mobile --> negative immobile
rhoDotSingle2DipoleGlide(:,2*c) = -2.0_pReal * dUpper(:,c) / prm%burgers & rhoDotSingle2DipoleGlide(:,2*c) = -2.0_pReal * dUpper(:,c) / prm%b_sl &
* ( rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) & ! negative mobile --> positive mobile * ( rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) & ! negative mobile --> positive mobile
+ rhoSgl(:,2*c) * abs(gdot(:,2*c-1)) & ! positive mobile --> negative mobile + rhoSgl(:,2*c) * abs(gdot(:,2*c-1)) & ! positive mobile --> negative mobile
+ abs(rhoSgl(:,2*c+3)) * abs(gdot(:,2*c))) ! negative mobile --> positive immobile + abs(rhoSgl(:,2*c+3)) * abs(gdot(:,2*c))) ! negative mobile --> positive immobile
rhoDotSingle2DipoleGlide(:,2*c+3) = -2.0_pReal * dUpper(:,c) / prm%burgers & rhoDotSingle2DipoleGlide(:,2*c+3) = -2.0_pReal * dUpper(:,c) / prm%b_sl &
* rhoSgl(:,2*c+3) * abs(gdot(:,2*c)) ! negative mobile --> positive immobile * rhoSgl(:,2*c+3) * abs(gdot(:,2*c)) ! negative mobile --> positive immobile
rhoDotSingle2DipoleGlide(:,2*c+4) = -2.0_pReal * dUpper(:,c) / prm%burgers & rhoDotSingle2DipoleGlide(:,2*c+4) = -2.0_pReal * dUpper(:,c) / prm%b_sl &
* rhoSgl(:,2*c+4) * abs(gdot(:,2*c-1)) ! positive mobile --> negative immobile * rhoSgl(:,2*c+4) * abs(gdot(:,2*c-1)) ! positive mobile --> negative immobile
rhoDotSingle2DipoleGlide(:,c+8) = abs(rhoDotSingle2DipoleGlide(:,2*c+3)) & rhoDotSingle2DipoleGlide(:,c+8) = abs(rhoDotSingle2DipoleGlide(:,2*c+3)) &
@ -1123,27 +1123,27 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
!*** athermal annihilation !*** athermal annihilation
rhoDotAthermalAnnihilation = 0.0_pReal rhoDotAthermalAnnihilation = 0.0_pReal
forall (c=1:2) & forall (c=1:2) &
rhoDotAthermalAnnihilation(:,c+8) = -2.0_pReal * dLower(:,c) / prm%burgers & rhoDotAthermalAnnihilation(:,c+8) = -2.0_pReal * dLower(:,c) / prm%b_sl &
* ( 2.0_pReal * (rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) + rhoSgl(:,2*c) * abs(gdot(:,2*c-1))) & ! was single hitting single * ( 2.0_pReal * (rhoSgl(:,2*c-1) * abs(gdot(:,2*c)) + rhoSgl(:,2*c) * abs(gdot(:,2*c-1))) & ! was single hitting single
+ 2.0_pReal * (abs(rhoSgl(:,2*c+3)) * abs(gdot(:,2*c)) + abs(rhoSgl(:,2*c+4)) * abs(gdot(:,2*c-1))) & ! was single hitting immobile single or was immobile single hit by single + 2.0_pReal * (abs(rhoSgl(:,2*c+3)) * abs(gdot(:,2*c)) + abs(rhoSgl(:,2*c+4)) * abs(gdot(:,2*c-1))) & ! was single hitting immobile single or was immobile single hit by single
+ rhoDip(:,c) * (abs(gdot(:,2*c-1)) + abs(gdot(:,2*c)))) ! single knocks dipole constituent + rhoDip(:,c) * (abs(gdot(:,2*c-1)) + abs(gdot(:,2*c)))) ! single knocks dipole constituent
! annihilated screw dipoles leave edge jogs behind on the colinear system ! annihilated screw dipoles leave edge jogs behind on the colinear system
if (lattice_structure(ph) == LATTICE_fcc_ID) & if (lattice_structure(ph) == LATTICE_fcc_ID) &
forall (s = 1:ns, prm%colinearSystem(s) > 0) & forall (s = 1:ns, prm%colinearSystem(s) > 0) &
rhoDotAthermalAnnihilation(prm%colinearSystem(s),1:2) = - rhoDotAthermalAnnihilation(s,10) & rhoDotAthermalAnnihilation(prm%colinearSystem(s),1:2) = - rhoDotAthermalAnnihilation(s,10) &
* 0.25_pReal * sqrt(stt%rho_forest(s,of)) * (dUpper(s,2) + dLower(s,2)) * prm%edgeJogFactor * 0.25_pReal * sqrt(stt%rho_forest(s,of)) * (dUpper(s,2) + dLower(s,2)) * prm%f_ed
!*** thermally activated annihilation of edge dipoles by climb !*** thermally activated annihilation of edge dipoles by climb
rhoDotThermalAnnihilation = 0.0_pReal rhoDotThermalAnnihilation = 0.0_pReal
selfDiffusion = prm%Dsd0 * exp(-prm%selfDiffusionEnergy / (kB * Temperature)) selfDiffusion = prm%D_0 * exp(-prm%Q_cl / (kB * Temperature))
vClimb = prm%atomicVolume * selfDiffusion * prm%mu & vClimb = prm%V_at * selfDiffusion * prm%mu &
/ ( kB * Temperature * PI * (1.0_pReal-prm%nu) * (dUpper(:,1) + dLower(:,1))) / ( kB * Temperature * PI * (1.0_pReal-prm%nu) * (dUpper(:,1) + dLower(:,1)))
forall (s = 1:ns, dUpper(s,1) > dLower(s,1)) & forall (s = 1:ns, dUpper(s,1) > dLower(s,1)) &
rhoDotThermalAnnihilation(s,9) = max(- 4.0_pReal * rhoDip(s,1) * vClimb(s) / (dUpper(s,1) - dLower(s,1)), & rhoDotThermalAnnihilation(s,9) = max(- 4.0_pReal * rhoDip(s,1) * vClimb(s) / (dUpper(s,1) - dLower(s,1)), &
- rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) & - rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) &
- rhoDotSingle2DipoleGlide(s,9)) ! make sure that we do not annihilate more dipoles than we have - rhoDotSingle2DipoleGlide(s,9)) ! make sure that we do not annihilate more dipoles than we have
rhoDot = rhoDotFlux(F,Fp,timestep, instance,of,ip,el) & rhoDot = rhoDotFlux(F,Fp,timestep, instance,of,ip,el) &
+ rhoDotMultiplication & + rhoDotMultiplication &
@ -1252,7 +1252,7 @@ function rhoDotFlux(F,Fp,timestep, instance,of,ip,el)
my_rhoSgl0 = rho0(:,sgl) my_rhoSgl0 = rho0(:,sgl)
forall (s = 1:ns, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,instance),of) !ToDo: MD: I think we should use state0 here forall (s = 1:ns, t = 1:4) v(s,t) = plasticState(ph)%state(iV(s,t,instance),of) !ToDo: MD: I think we should use state0 here
gdot = rhoSgl(:,1:4) * v * spread(prm%burgers,2,4) gdot = rhoSgl(:,1:4) * v * spread(prm%b_sl,2,4)
forall (s = 1:ns, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,instance),of) forall (s = 1:ns, t = 1:4) v0(s,t) = plasticState(ph)%state0(iV(s,t,instance),of)
@ -1264,14 +1264,14 @@ function rhoDotFlux(F,Fp,timestep, instance,of,ip,el)
!*** check CFL (Courant-Friedrichs-Lewy) condition for flux !*** check CFL (Courant-Friedrichs-Lewy) condition for flux
if (any( abs(gdot) > 0.0_pReal & ! any active slip system ... if (any( abs(gdot) > 0.0_pReal & ! any active slip system ...
.and. prm%CFLfactor * abs(v0) * timestep & .and. prm%f_c * abs(v0) * timestep &
> IPvolume(ip,el) / maxval(IParea(:,ip,el)))) then ! ...with velocity above critical value (we use the reference volume and area for simplicity here) > IPvolume(ip,el) / maxval(IParea(:,ip,el)))) then ! ...with velocity above critical value (we use the reference volume and area for simplicity here)
#ifdef DEBUG #ifdef DEBUG
if (debugConstitutive%extensive) then if (debugConstitutive%extensive) then
print'(a,i5,a,i2)', '<< CONST >> CFL condition not fullfilled at el ',el,' ip ',ip print'(a,i5,a,i2)', '<< CONST >> CFL condition not fullfilled at el ',el,' ip ',ip
print'(a,e10.3,a,e10.3)', '<< CONST >> velocity is at ', & print'(a,e10.3,a,e10.3)', '<< CONST >> velocity is at ', &
maxval(abs(v0), abs(gdot) > 0.0_pReal & maxval(abs(v0), abs(gdot) > 0.0_pReal &
.and. prm%CFLfactor * abs(v0) * timestep & .and. prm%f_c * abs(v0) * timestep &
> IPvolume(ip,el) / maxval(IParea(:,ip,el))), & > IPvolume(ip,el) / maxval(IParea(:,ip,el))), &
' at a timestep of ',timestep ' at a timestep of ',timestep
print*, '<< CONST >> enforcing cutback !!!' print*, '<< CONST >> enforcing cutback !!!'
@ -1334,8 +1334,8 @@ function rhoDotFlux(F,Fp,timestep, instance,of,ip,el)
neighbor_rhoSgl0(s,t) = max(plasticState(np)%state0(iRhoU(s,t,neighbor_instance),no),0.0_pReal) neighbor_rhoSgl0(s,t) = max(plasticState(np)%state0(iRhoU(s,t,neighbor_instance),no),0.0_pReal)
endforall endforall
where (neighbor_rhoSgl0 * IPvolume(neighbor_ip,neighbor_el) ** 0.667_pReal < prm%significantN & where (neighbor_rhoSgl0 * IPvolume(neighbor_ip,neighbor_el) ** 0.667_pReal < prm%rho_min &
.or. neighbor_rhoSgl0 < prm%significantRho) & .or. neighbor_rhoSgl0 < prm%rho_significant) &
neighbor_rhoSgl0 = 0.0_pReal neighbor_rhoSgl0 = 0.0_pReal
normal_neighbor2me_defConf = math_det33(Favg) * matmul(math_inv33(transpose(Favg)), & normal_neighbor2me_defConf = math_det33(Favg) * matmul(math_inv33(transpose(Favg)), &
IPareaNormal(1:3,neighbor_n,neighbor_ip,neighbor_el)) ! normal of the interface in (average) deformed configuration (pointing neighbor => me) IPareaNormal(1:3,neighbor_n,neighbor_ip,neighbor_el)) ! normal of the interface in (average) deformed configuration (pointing neighbor => me)
@ -1460,7 +1460,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,instance,i,e)
if (neighbor_e <= 0 .or. neighbor_i <= 0) then if (neighbor_e <= 0 .or. neighbor_i <= 0) then
!* FREE SURFACE !* FREE SURFACE
!* Set surface transmissivity to the value specified in the material.config !* Set surface transmissivity to the value specified in the material.config
forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = sqrt(prm%surfaceTransmissivity) forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = sqrt(prm%chi_surface)
elseif (neighbor_phase /= ph) then elseif (neighbor_phase /= ph) then
!* PHASE BOUNDARY !* PHASE BOUNDARY
!* If we encounter a different nonlocal phase at the neighbor, !* If we encounter a different nonlocal phase at the neighbor,
@ -1469,13 +1469,13 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,instance,i,e)
!* we do not consider this to be a phase boundary, so completely compatible. !* we do not consider this to be a phase boundary, so completely compatible.
if (.not. phase_localPlasticity(neighbor_phase) .and. .not. phase_localPlasticity(ph)) & if (.not. phase_localPlasticity(neighbor_phase) .and. .not. phase_localPlasticity(ph)) &
forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = 0.0_pReal forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = 0.0_pReal
elseif (prm%grainboundaryTransmissivity >= 0.0_pReal) then elseif (prm%chi_GB >= 0.0_pReal) then
!* GRAIN BOUNDARY ! !* GRAIN BOUNDARY !
!* fixed transmissivity for adjacent ips with different texture (only if explicitly given in material.config) !* fixed transmissivity for adjacent ips with different texture (only if explicitly given in material.config)
if (any(dNeq(material_orientation0(1,i,e)%asQuaternion(), & if (any(dNeq(material_orientation0(1,i,e)%asQuaternion(), &
material_orientation0(1,neighbor_i,neighbor_e)%asQuaternion())) .and. & material_orientation0(1,neighbor_i,neighbor_e)%asQuaternion())) .and. &
(.not. phase_localPlasticity(neighbor_phase))) & (.not. phase_localPlasticity(neighbor_phase))) &
forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = sqrt(prm%grainboundaryTransmissivity) forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = sqrt(prm%chi_GB)
else else
!* GRAIN BOUNDARY ? !* GRAIN BOUNDARY ?
!* Compatibility defined by relative orientation of slip systems: !* Compatibility defined by relative orientation of slip systems:
@ -1631,7 +1631,7 @@ subroutine stateInit(ini,phase,NipcMyPhase,instance)
associate(stt => state(instance)) associate(stt => state(instance))
if (ini%rhoSglRandom > 0.0_pReal) then ! randomly distribute dislocation segments on random slip system and of random type in the volume if (ini%random_rho_u > 0.0_pReal) then ! randomly distribute dislocation segments on random slip system and of random type in the volume
do e = 1,discretization_nElem do e = 1,discretization_nElem
do i = 1,discretization_nIP do i = 1,discretization_nIP
if (material_phaseAt(1,e) == phase) volume(material_phasememberAt(1,i,e)) = IPvolume(i,e) if (material_phaseAt(1,e) == phase) volume(material_phasememberAt(1,i,e)) = IPvolume(i,e)
@ -1639,11 +1639,11 @@ subroutine stateInit(ini,phase,NipcMyPhase,instance)
enddo enddo
totalVolume = sum(volume) totalVolume = sum(volume)
minimumIPVolume = minval(volume) minimumIPVolume = minval(volume)
densityBinning = ini%rhoSglRandomBinning / minimumIpVolume ** (2.0_pReal / 3.0_pReal) densityBinning = ini%random_rho_u_binning / minimumIpVolume ** (2.0_pReal / 3.0_pReal)
! fill random material points with dislocation segments until the desired overall density is reached ! fill random material points with dislocation segments until the desired overall density is reached
meanDensity = 0.0_pReal meanDensity = 0.0_pReal
do while(meanDensity < ini%rhoSglRandom) do while(meanDensity < ini%random_rho_u)
call random_number(rnd) call random_number(rnd)
phasemember = nint(rnd(1)*real(NipcMyPhase,pReal) + 0.5_pReal) phasemember = nint(rnd(1)*real(NipcMyPhase,pReal) + 0.5_pReal)
s = nint(rnd(2)*real(sum(ini%N_sl),pReal)*4.0_pReal + 0.5_pReal) s = nint(rnd(2)*real(sum(ini%N_sl),pReal)*4.0_pReal + 0.5_pReal)
@ -1656,15 +1656,15 @@ subroutine stateInit(ini,phase,NipcMyPhase,instance)
from = 1 + sum(ini%N_sl(1:f-1)) from = 1 + sum(ini%N_sl(1:f-1))
upto = sum(ini%N_sl(1:f)) upto = sum(ini%N_sl(1:f))
do s = from,upto do s = from,upto
noise = [math_sampleGaussVar(0.0_pReal, ini%rhoSglScatter), & noise = [math_sampleGaussVar(0.0_pReal, ini%sigma_rho_u), &
math_sampleGaussVar(0.0_pReal, ini%rhoSglScatter)] math_sampleGaussVar(0.0_pReal, ini%sigma_rho_u)]
stt%rho_sgl_mob_edg_pos(s,e) = ini%rhoSglEdgePos0(f) + noise(1) stt%rho_sgl_mob_edg_pos(s,e) = ini%rho_u_ed_pos_0(f) + noise(1)
stt%rho_sgl_mob_edg_neg(s,e) = ini%rhoSglEdgeNeg0(f) + noise(1) stt%rho_sgl_mob_edg_neg(s,e) = ini%rho_u_ed_neg_0(f) + noise(1)
stt%rho_sgl_mob_scr_pos(s,e) = ini%rhoSglScrewPos0(f) + noise(2) stt%rho_sgl_mob_scr_pos(s,e) = ini%rho_u_sc_pos_0(f) + noise(2)
stt%rho_sgl_mob_scr_neg(s,e) = ini%rhoSglScrewNeg0(f) + noise(2) stt%rho_sgl_mob_scr_neg(s,e) = ini%rho_u_sc_neg_0(f) + noise(2)
enddo enddo
stt%rho_dip_edg(from:upto,e) = ini%rhoDipEdge0(f) stt%rho_dip_edg(from:upto,e) = ini%rho_d_ed_0(f)
stt%rho_dip_scr(from:upto,e) = ini%rhoDipScrew0(f) stt%rho_dip_scr(from:upto,e) = ini%rho_d_sc_0(f)
enddo enddo
enddo enddo
endif endif
@ -1732,14 +1732,14 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, Tem
!* Effective stress includes non Schmid constributions !* Effective stress includes non Schmid constributions
!* The derivative only gives absolute values; the correct sign is taken care of in the formula for the derivative of the velocity !* The derivative only gives absolute values; the correct sign is taken care of in the formula for the derivative of the velocity
tauEff = max(0.0_pReal, abs(tauNS(s)) - tauThreshold(s)) ! ensure that the effective stress is positive tauEff = max(0.0_pReal, abs(tauNS(s)) - tauThreshold(s)) ! ensure that the effective stress is positive
meanfreepath_P = prm%burgers(s) meanfreepath_P = prm%b_sl(s)
jumpWidth_P = prm%burgers(s) jumpWidth_P = prm%b_sl(s)
activationLength_P = prm%doublekinkwidth *prm%burgers(s) activationLength_P = prm%w *prm%b_sl(s)
activationVolume_P = activationLength_P * jumpWidth_P * prm%burgers(s) activationVolume_P = activationLength_P * jumpWidth_P * prm%b_sl(s)
criticalStress_P = prm%peierlsStress(s,c) criticalStress_P = prm%peierlsStress(s,c)
activationEnergy_P = criticalStress_P * activationVolume_P activationEnergy_P = criticalStress_P * activationVolume_P
tauRel_P = min(1.0_pReal, tauEff / criticalStress_P) ! ensure that the activation probability cannot become greater than one tauRel_P = min(1.0_pReal, tauEff / criticalStress_P) ! ensure that the activation probability cannot become greater than one
tPeierls = 1.0_pReal / prm%fattack & tPeierls = 1.0_pReal / prm%nu_a &
* exp(activationEnergy_P / (kB * Temperature) & * exp(activationEnergy_P / (kB * Temperature) &
* (1.0_pReal - tauRel_P**prm%p)**prm%q) * (1.0_pReal - tauRel_P**prm%p)**prm%q)
if (tauEff < criticalStress_P) then if (tauEff < criticalStress_P) then
@ -1752,14 +1752,14 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, Tem
!* Contribution from solid solution strengthening !* Contribution from solid solution strengthening
!* The derivative only gives absolute values; the correct sign is taken care of in the formula for the derivative of the velocity !* The derivative only gives absolute values; the correct sign is taken care of in the formula for the derivative of the velocity
tauEff = abs(tau(s)) - tauThreshold(s) tauEff = abs(tau(s)) - tauThreshold(s)
meanfreepath_S = prm%burgers(s) / sqrt(prm%solidSolutionConcentration) meanfreepath_S = prm%b_sl(s) / sqrt(prm%c_sol)
jumpWidth_S = prm%solidSolutionSize * prm%burgers(s) jumpWidth_S = prm%f_sol * prm%b_sl(s)
activationLength_S = prm%burgers(s) / sqrt(prm%solidSolutionConcentration) activationLength_S = prm%b_sl(s) / sqrt(prm%c_sol)
activationVolume_S = activationLength_S * jumpWidth_S * prm%burgers(s) activationVolume_S = activationLength_S * jumpWidth_S * prm%b_sl(s)
activationEnergy_S = prm%solidSolutionEnergy activationEnergy_S = prm%Q_sol
criticalStress_S = activationEnergy_S / activationVolume_S criticalStress_S = activationEnergy_S / activationVolume_S
tauRel_S = min(1.0_pReal, tauEff / criticalStress_S) ! ensure that the activation probability cannot become greater than one tauRel_S = min(1.0_pReal, tauEff / criticalStress_S) ! ensure that the activation probability cannot become greater than one
tSolidSolution = 1.0_pReal / prm%fattack & tSolidSolution = 1.0_pReal / prm%nu_a &
* exp(activationEnergy_S / (kB * Temperature)* (1.0_pReal - tauRel_S**prm%p)**prm%q) * exp(activationEnergy_S / (kB * Temperature)* (1.0_pReal - tauRel_S**prm%p)**prm%q)
if (tauEff < criticalStress_S) then if (tauEff < criticalStress_S) then
dtSolidSolution_dtau = tSolidSolution * prm%p * prm%q * activationVolume_S / (kB * Temperature) & dtSolidSolution_dtau = tSolidSolution * prm%p * prm%q * activationVolume_S / (kB * Temperature) &
@ -1770,7 +1770,7 @@ pure subroutine kinetics(v, dv_dtau, dv_dtauNS, tau, tauNS, tauThreshold, c, Tem
!* viscous glide velocity !* viscous glide velocity
tauEff = abs(tau(s)) - tauThreshold(s) tauEff = abs(tau(s)) - tauThreshold(s)
mobility = prm%burgers(s) / prm%viscosity mobility = prm%b_sl(s) / prm%eta
vViscous = mobility * tauEff vViscous = mobility * tauEff
!* Mean velocity results from waiting time at peierls barriers and solid solution obstacles with respective meanfreepath of !* Mean velocity results from waiting time at peierls barriers and solid solution obstacles with respective meanfreepath of
@ -1805,7 +1805,7 @@ pure function getRho(instance,of,ip,el)
getRho(:,mob) = max(getRho(:,mob),0.0_pReal) getRho(:,mob) = max(getRho(:,mob),0.0_pReal)
getRho(:,dip) = max(getRho(:,dip),0.0_pReal) getRho(:,dip) = max(getRho(:,dip),0.0_pReal)
where(abs(getRho) < max(prm%significantN/IPvolume(ip,el)**(2.0_pReal/3.0_pReal),prm%significantRho)) & where(abs(getRho) < max(prm%rho_min/IPvolume(ip,el)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
getRho = 0.0_pReal getRho = 0.0_pReal
end associate end associate
@ -1830,7 +1830,7 @@ pure function getRho0(instance,of,ip,el)
getRho0(:,mob) = max(getRho0(:,mob),0.0_pReal) getRho0(:,mob) = max(getRho0(:,mob),0.0_pReal)
getRho0(:,dip) = max(getRho0(:,dip),0.0_pReal) getRho0(:,dip) = max(getRho0(:,dip),0.0_pReal)
where(abs(getRho0) < max(prm%significantN/IPvolume(ip,el)**(2.0_pReal/3.0_pReal),prm%significantRho)) & where(abs(getRho0) < max(prm%rho_min/IPvolume(ip,el)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
getRho0 = 0.0_pReal getRho0 = 0.0_pReal
end associate end associate

200
src/constitutive_plastic_phenopowerlaw.f90
View File

@ -8,28 +8,28 @@ submodule(constitutive:constitutive_plastic) plastic_phenopowerlaw
type :: tParameters type :: tParameters
real(pReal) :: & real(pReal) :: &
gdot0_slip = 1.0_pReal, & !< reference shear strain rate for slip dot_gamma_0_sl = 1.0_pReal, & !< reference shear strain rate for slip
gdot0_twin = 1.0_pReal, & !< reference shear strain rate for twin dot_gamma_0_tw = 1.0_pReal, & !< reference shear strain rate for twin
n_slip = 1.0_pReal, & !< stress exponent for slip n_sl = 1.0_pReal, & !< stress exponent for slip
n_twin = 1.0_pReal, & !< stress exponent for twin n_tw = 1.0_pReal, & !< stress exponent for twin
spr = 1.0_pReal, & !< push-up factor for slip saturation due to twinning f_sl_sat_tw = 1.0_pReal, & !< push-up factor for slip saturation due to twinning
c_1 = 1.0_pReal, & c_1 = 1.0_pReal, &
c_2 = 1.0_pReal, & c_2 = 1.0_pReal, &
c_3 = 1.0_pReal, & c_3 = 1.0_pReal, &
c_4 = 1.0_pReal, & c_4 = 1.0_pReal, &
h0_SlipSlip = 1.0_pReal, & !< reference hardening slip - slip h_0_sl_sl = 1.0_pReal, & !< reference hardening slip - slip
h0_TwinSlip = 1.0_pReal, & !< reference hardening twin - slip h_0_tw_sl = 1.0_pReal, & !< reference hardening twin - slip
h0_TwinTwin = 1.0_pReal, & !< reference hardening twin - twin h_0_tw_tw = 1.0_pReal, & !< reference hardening twin - twin
a_slip = 1.0_pReal a_sl = 1.0_pReal
real(pReal), allocatable, dimension(:) :: & real(pReal), allocatable, dimension(:) :: &
xi_slip_sat, & !< maximum critical shear stress for slip xi_inf_sl, & !< maximum critical shear stress for slip
H_int, & !< per family hardening activity (optional) h_int, & !< per family hardening activity (optional)
gamma_twin_char !< characteristic shear for twins gamma_tw_char !< characteristic shear for twins
real(pReal), allocatable, dimension(:,:) :: & real(pReal), allocatable, dimension(:,:) :: &
interaction_SlipSlip, & !< slip resistance from slip activity h_sl_sl, & !< slip resistance from slip activity
interaction_SlipTwin, & !< slip resistance from twin activity h_sl_tw, & !< slip resistance from twin activity
interaction_TwinSlip, & !< twin resistance from slip activity h_tw_sl, & !< twin resistance from slip activity
interaction_TwinTwin !< twin resistance from twin activity h_tw_tw !< twin resistance from twin activity
real(pReal), allocatable, dimension(:,:,:) :: & real(pReal), allocatable, dimension(:,:,:) :: &
P_sl, & P_sl, &
P_tw, & P_tw, &
@ -78,8 +78,8 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
N_sl, N_tw N_sl, N_tw
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
xi_slip_0, & !< initial critical shear stress for slip xi_0_sl, & !< initial critical shear stress for slip
xi_twin_0, & !< initial critical shear stress for twin xi_0_tw, & !< initial critical shear stress for twin
a !< non-Schmid coefficients a !< non-Schmid coefficients
character(len=pStringLen) :: & character(len=pStringLen) :: &
extmsg = '' extmsg = ''
@ -120,7 +120,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
if(phase%get_asString('lattice') == 'bcc') then if(phase%get_asString('lattice') == 'bcc') then
a = pl%get_asFloats('nonSchmid_coefficients',defaultVal=emptyRealArray) a = pl%get_asFloats('a_nonSchmid',defaultVal=emptyRealArray)
if(size(a) > 0) prm%nonSchmidActive = .true. if(size(a) > 0) prm%nonSchmidActive = .true.
prm%nonSchmid_pos = lattice_nonSchmidMatrix(N_sl,a,+1) prm%nonSchmid_pos = lattice_nonSchmidMatrix(N_sl,a,+1)
prm%nonSchmid_neg = lattice_nonSchmidMatrix(N_sl,a,-1) prm%nonSchmid_neg = lattice_nonSchmidMatrix(N_sl,a,-1)
@ -128,36 +128,36 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
prm%nonSchmid_pos = prm%P_sl prm%nonSchmid_pos = prm%P_sl
prm%nonSchmid_neg = prm%P_sl prm%nonSchmid_neg = prm%P_sl
endif endif
prm%interaction_SlipSlip = lattice_interaction_SlipBySlip(N_sl, & prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl, &
pl%get_asFloats('h_sl_sl'), & pl%get_asFloats('h_sl_sl'), &
phase%get_asString('lattice')) phase%get_asString('lattice'))
xi_slip_0 = pl%get_asFloats('xi_0_sl', requiredSize=size(N_sl)) xi_0_sl = pl%get_asFloats('xi_0_sl', requiredSize=size(N_sl))
prm%xi_slip_sat = pl%get_asFloats('xi_inf_sl', requiredSize=size(N_sl)) prm%xi_inf_sl = pl%get_asFloats('xi_inf_sl', requiredSize=size(N_sl))
prm%H_int = pl%get_asFloats('h_int', requiredSize=size(N_sl), & prm%h_int = pl%get_asFloats('h_int', requiredSize=size(N_sl), &
defaultVal=[(0.0_pReal,i=1,size(N_sl))]) defaultVal=[(0.0_pReal,i=1,size(N_sl))])
prm%gdot0_slip = pl%get_asFloat('dot_gamma_0_sl') prm%dot_gamma_0_sl = pl%get_asFloat('dot_gamma_0_sl')
prm%n_slip = pl%get_asFloat('n_sl') prm%n_sl = pl%get_asFloat('n_sl')
prm%a_slip = pl%get_asFloat('a_sl') prm%a_sl = pl%get_asFloat('a_sl')
prm%h0_SlipSlip = pl%get_asFloat('h_0_sl_sl') prm%h_0_sl_sl = pl%get_asFloat('h_0_sl_sl')
! expand: family => system ! expand: family => system
xi_slip_0 = math_expand(xi_slip_0, N_sl) xi_0_sl = math_expand(xi_0_sl, N_sl)
prm%xi_slip_sat = math_expand(prm%xi_slip_sat,N_sl) prm%xi_inf_sl = math_expand(prm%xi_inf_sl,N_sl)
prm%H_int = math_expand(prm%H_int, N_sl) prm%h_int = math_expand(prm%h_int, N_sl)
! sanity checks ! sanity checks
if ( prm%gdot0_slip <= 0.0_pReal) extmsg = trim(extmsg)//' dot_gamma_0_sl' if ( prm%dot_gamma_0_sl <= 0.0_pReal) extmsg = trim(extmsg)//' dot_gamma_0_sl'
if ( prm%a_slip <= 0.0_pReal) extmsg = trim(extmsg)//' a_sl' if ( prm%a_sl <= 0.0_pReal) extmsg = trim(extmsg)//' a_sl'
if ( prm%n_slip <= 0.0_pReal) extmsg = trim(extmsg)//' n_sl' if ( prm%n_sl <= 0.0_pReal) extmsg = trim(extmsg)//' n_sl'
if (any(xi_slip_0 <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_0_sl' if (any(xi_0_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_0_sl'
if (any(prm%xi_slip_sat <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_inf_sl' if (any(prm%xi_inf_sl <= 0.0_pReal)) extmsg = trim(extmsg)//' xi_inf_sl'
else slipActive else slipActive
xi_slip_0 = emptyRealArray xi_0_sl = emptyRealArray
allocate(prm%xi_slip_sat,prm%H_int,source=emptyRealArray) allocate(prm%xi_inf_sl,prm%h_int,source=emptyRealArray)
allocate(prm%interaction_SlipSlip(0,0)) allocate(prm%h_sl_sl(0,0))
endif slipActive endif slipActive
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -165,52 +165,52 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
N_tw = pl%get_asInts('N_tw', defaultVal=emptyIntArray) N_tw = pl%get_asInts('N_tw', defaultVal=emptyIntArray)
prm%sum_N_tw = sum(abs(N_tw)) prm%sum_N_tw = sum(abs(N_tw))
twinActive: if (prm%sum_N_tw > 0) then twinActive: if (prm%sum_N_tw > 0) then
prm%P_tw = lattice_SchmidMatrix_twin(N_tw,phase%get_asString('lattice'),& prm%P_tw = lattice_SchmidMatrix_twin(N_tw,phase%get_asString('lattice'),&
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
prm%interaction_TwinTwin = lattice_interaction_TwinByTwin(N_tw,& prm%h_tw_tw = lattice_interaction_TwinByTwin(N_tw,&
pl%get_asFloats('h_tw_tw'), & pl%get_asFloats('h_tw_tw'), &
phase%get_asString('lattice')) phase%get_asString('lattice'))
prm%gamma_twin_char = lattice_characteristicShear_twin(N_tw,phase%get_asString('lattice'),& prm%gamma_tw_char = lattice_characteristicShear_twin(N_tw,phase%get_asString('lattice'),&
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
xi_twin_0 = pl%get_asFloats('xi_0_tw',requiredSize=size(N_tw)) xi_0_tw = pl%get_asFloats('xi_0_tw',requiredSize=size(N_tw))
prm%c_1 = pl%get_asFloat('c_1',defaultVal=0.0_pReal) prm%c_1 = pl%get_asFloat('c_1',defaultVal=0.0_pReal)
prm%c_2 = pl%get_asFloat('c_2',defaultVal=1.0_pReal) prm%c_2 = pl%get_asFloat('c_2',defaultVal=1.0_pReal)
prm%c_3 = pl%get_asFloat('c_3',defaultVal=0.0_pReal) prm%c_3 = pl%get_asFloat('c_3',defaultVal=0.0_pReal)
prm%c_4 = pl%get_asFloat('c_4',defaultVal=0.0_pReal) prm%c_4 = pl%get_asFloat('c_4',defaultVal=0.0_pReal)
prm%gdot0_twin = pl%get_asFloat('dot_gamma_0_tw') prm%dot_gamma_0_tw = pl%get_asFloat('dot_gamma_0_tw')
prm%n_twin = pl%get_asFloat('n_tw') prm%n_tw = pl%get_asFloat('n_tw')
prm%spr = pl%get_asFloat('f_sl_sat_tw') prm%f_sl_sat_tw = pl%get_asFloat('f_sl_sat_tw')
prm%h0_TwinTwin = pl%get_asFloat('h_0_tw_tw') prm%h_0_tw_tw = pl%get_asFloat('h_0_tw_tw')
! expand: family => system ! expand: family => system
xi_twin_0 = math_expand(xi_twin_0,N_tw) xi_0_tw = math_expand(xi_0_tw,N_tw)
! sanity checks ! sanity checks
if (prm%gdot0_twin <= 0.0_pReal) extmsg = trim(extmsg)//' dot_gamma_0_tw' if (prm%dot_gamma_0_tw <= 0.0_pReal) extmsg = trim(extmsg)//' dot_gamma_0_tw'
if (prm%n_twin <= 0.0_pReal) extmsg = trim(extmsg)//' n_tw' if (prm%n_tw <= 0.0_pReal) extmsg = trim(extmsg)//' n_tw'
else twinActive else twinActive
xi_twin_0 = emptyRealArray xi_0_tw = emptyRealArray
allocate(prm%gamma_twin_char,source=emptyRealArray) allocate(prm%gamma_tw_char,source=emptyRealArray)
allocate(prm%interaction_TwinTwin(0,0)) allocate(prm%h_tw_tw(0,0))
endif twinActive endif twinActive
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! slip-twin related parameters ! slip-twin related parameters
slipAndTwinActive: if (prm%sum_N_sl > 0 .and. prm%sum_N_tw > 0) then slipAndTwinActive: if (prm%sum_N_sl > 0 .and. prm%sum_N_tw > 0) then
prm%h0_TwinSlip = pl%get_asFloat('h_0_tw_sl') prm%h_0_tw_sl = pl%get_asFloat('h_0_tw_sl')
prm%interaction_SlipTwin = lattice_interaction_SlipByTwin(N_sl,N_tw,& prm%h_sl_tw = lattice_interaction_SlipByTwin(N_sl,N_tw,&
pl%get_asFloats('h_sl_tw'), & pl%get_asFloats('h_sl_tw'), &
phase%get_asString('lattice')) phase%get_asString('lattice'))
prm%interaction_TwinSlip = lattice_interaction_TwinBySlip(N_tw,N_sl,& prm%h_tw_sl = lattice_interaction_TwinBySlip(N_tw,N_sl,&
pl%get_asFloats('h_tw_sl'), & pl%get_asFloats('h_tw_sl'), &
phase%get_asString('lattice')) phase%get_asString('lattice'))
else slipAndTwinActive else slipAndTwinActive
allocate(prm%interaction_SlipTwin(prm%sum_N_sl,prm%sum_N_tw)) ! at least one dimension is 0 allocate(prm%h_sl_tw(prm%sum_N_sl,prm%sum_N_tw)) ! at least one dimension is 0
allocate(prm%interaction_TwinSlip(prm%sum_N_tw,prm%sum_N_sl)) ! at least one dimension is 0 allocate(prm%h_tw_sl(prm%sum_N_tw,prm%sum_N_sl)) ! at least one dimension is 0
prm%h0_TwinSlip = 0.0_pReal prm%h_0_tw_sl = 0.0_pReal
endif slipAndTwinActive endif slipAndTwinActive
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -237,7 +237,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
startIndex = 1 startIndex = 1
endIndex = prm%sum_N_sl endIndex = prm%sum_N_sl
stt%xi_slip => plasticState(p)%state (startIndex:endIndex,:) stt%xi_slip => plasticState(p)%state (startIndex:endIndex,:)
stt%xi_slip = spread(xi_slip_0, 2, NipcMyPhase) stt%xi_slip = spread(xi_0_sl, 2, NipcMyPhase)
dot%xi_slip => plasticState(p)%dotState(startIndex:endIndex,:) dot%xi_slip => plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal) plasticState(p)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
if(any(plasticState(p)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi' if(any(plasticState(p)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi'
@ -245,7 +245,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
startIndex = endIndex + 1 startIndex = endIndex + 1
endIndex = endIndex + prm%sum_N_tw endIndex = endIndex + prm%sum_N_tw
stt%xi_twin => plasticState(p)%state (startIndex:endIndex,:) stt%xi_twin => plasticState(p)%state (startIndex:endIndex,:)
stt%xi_twin = spread(xi_twin_0, 2, NipcMyPhase) stt%xi_twin = spread(xi_0_tw, 2, NipcMyPhase)
dot%xi_twin => plasticState(p)%dotState(startIndex:endIndex,:) dot%xi_twin => plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal) plasticState(p)%atol(startIndex:endIndex) = pl%get_asFloat('atol_xi',defaultVal=1.0_pReal)
if(any(plasticState(p)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi' if(any(plasticState(p)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_xi'
@ -354,20 +354,20 @@ module subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
associate(prm => param(instance), stt => state(instance), dot => dotState(instance)) associate(prm => param(instance), stt => state(instance), dot => dotState(instance))
sumGamma = sum(stt%gamma_slip(:,of)) sumGamma = sum(stt%gamma_slip(:,of))
sumF = sum(stt%gamma_twin(:,of)/prm%gamma_twin_char) sumF = sum(stt%gamma_twin(:,of)/prm%gamma_tw_char)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! system-independent (nonlinear) prefactors to M_Xx (X influenced by x) matrices ! system-independent (nonlinear) prefactors to M_Xx (X influenced by x) matrices
c_SlipSlip = prm%h0_slipslip * (1.0_pReal + prm%c_1*sumF** prm%c_2) c_SlipSlip = prm%h_0_sl_sl * (1.0_pReal + prm%c_1*sumF** prm%c_2)
c_TwinSlip = prm%h0_TwinSlip * sumGamma**prm%c_3 c_TwinSlip = prm%h_0_tw_sl * sumGamma**prm%c_3
c_TwinTwin = prm%h0_TwinTwin * sumF**prm%c_4 c_TwinTwin = prm%h_0_tw_tw * sumF**prm%c_4
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculate left and right vectors ! calculate left and right vectors
left_SlipSlip = 1.0_pReal + prm%H_int left_SlipSlip = 1.0_pReal + prm%h_int
xi_slip_sat_offset = prm%spr*sqrt(sumF) xi_slip_sat_offset = prm%f_sl_sat_tw*sqrt(sumF)
right_SlipSlip = abs(1.0_pReal-stt%xi_slip(:,of) / (prm%xi_slip_sat+xi_slip_sat_offset)) **prm%a_slip & right_SlipSlip = abs(1.0_pReal-stt%xi_slip(:,of) / (prm%xi_inf_sl+xi_slip_sat_offset)) **prm%a_sl &
* sign(1.0_pReal,1.0_pReal-stt%xi_slip(:,of) / (prm%xi_slip_sat+xi_slip_sat_offset)) * sign(1.0_pReal,1.0_pReal-stt%xi_slip(:,of) / (prm%xi_inf_sl+xi_slip_sat_offset))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! shear rates ! shear rates
@ -378,11 +378,11 @@ module subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! hardening ! hardening
dot%xi_slip(:,of) = c_SlipSlip * left_SlipSlip * & dot%xi_slip(:,of) = c_SlipSlip * left_SlipSlip * &
matmul(prm%interaction_SlipSlip,dot%gamma_slip(:,of)*right_SlipSlip) & matmul(prm%h_sl_sl,dot%gamma_slip(:,of)*right_SlipSlip) &
+ matmul(prm%interaction_SlipTwin,dot%gamma_twin(:,of)) + matmul(prm%h_sl_tw,dot%gamma_twin(:,of))
dot%xi_twin(:,of) = c_TwinSlip * matmul(prm%interaction_TwinSlip,dot%gamma_slip(:,of)) & dot%xi_twin(:,of) = c_TwinSlip * matmul(prm%h_tw_sl,dot%gamma_slip(:,of)) &
+ c_TwinTwin * matmul(prm%interaction_TwinTwin,dot%gamma_twin(:,of)) + c_TwinTwin * matmul(prm%h_tw_tw,dot%gamma_twin(:,of))
end associate end associate
end subroutine plastic_phenopowerlaw_dotState end subroutine plastic_phenopowerlaw_dotState
@ -460,29 +460,29 @@ pure subroutine kinetics_slip(Mp,instance,of, &
enddo enddo
where(dNeq0(tau_slip_pos)) where(dNeq0(tau_slip_pos))
gdot_slip_pos = prm%gdot0_slip * merge(0.5_pReal,1.0_pReal, prm%nonSchmidActive) & ! 1/2 if non-Schmid active gdot_slip_pos = prm%dot_gamma_0_sl * merge(0.5_pReal,1.0_pReal, prm%nonSchmidActive) & ! 1/2 if non-Schmid active
* sign(abs(tau_slip_pos/stt%xi_slip(:,of))**prm%n_slip, tau_slip_pos) * sign(abs(tau_slip_pos/stt%xi_slip(:,of))**prm%n_sl, tau_slip_pos)
else where else where
gdot_slip_pos = 0.0_pReal gdot_slip_pos = 0.0_pReal
end where end where
where(dNeq0(tau_slip_neg)) where(dNeq0(tau_slip_neg))
gdot_slip_neg = prm%gdot0_slip * 0.5_pReal & ! only used if non-Schmid active, always 1/2 gdot_slip_neg = prm%dot_gamma_0_sl * 0.5_pReal & ! only used if non-Schmid active, always 1/2
* sign(abs(tau_slip_neg/stt%xi_slip(:,of))**prm%n_slip, tau_slip_neg) * sign(abs(tau_slip_neg/stt%xi_slip(:,of))**prm%n_sl, tau_slip_neg)
else where else where
gdot_slip_neg = 0.0_pReal gdot_slip_neg = 0.0_pReal
end where end where
if (present(dgdot_dtau_slip_pos)) then if (present(dgdot_dtau_slip_pos)) then
where(dNeq0(gdot_slip_pos)) where(dNeq0(gdot_slip_pos))
dgdot_dtau_slip_pos = gdot_slip_pos*prm%n_slip/tau_slip_pos dgdot_dtau_slip_pos = gdot_slip_pos*prm%n_sl/tau_slip_pos
else where else where
dgdot_dtau_slip_pos = 0.0_pReal dgdot_dtau_slip_pos = 0.0_pReal
end where end where
endif endif
if (present(dgdot_dtau_slip_neg)) then if (present(dgdot_dtau_slip_neg)) then
where(dNeq0(gdot_slip_neg)) where(dNeq0(gdot_slip_neg))
dgdot_dtau_slip_neg = gdot_slip_neg*prm%n_slip/tau_slip_neg dgdot_dtau_slip_neg = gdot_slip_neg*prm%n_sl/tau_slip_neg
else where else where
dgdot_dtau_slip_neg = 0.0_pReal dgdot_dtau_slip_neg = 0.0_pReal
end where end where
@ -524,15 +524,15 @@ pure subroutine kinetics_twin(Mp,instance,of,&
enddo enddo
where(tau_twin > 0.0_pReal) where(tau_twin > 0.0_pReal)
gdot_twin = (1.0_pReal-sum(stt%gamma_twin(:,of)/prm%gamma_twin_char)) & ! only twin in untwinned volume fraction gdot_twin = (1.0_pReal-sum(stt%gamma_twin(:,of)/prm%gamma_tw_char)) & ! only twin in untwinned volume fraction
* prm%gdot0_twin*(abs(tau_twin)/stt%xi_twin(:,of))**prm%n_twin * prm%dot_gamma_0_tw*(abs(tau_twin)/stt%xi_twin(:,of))**prm%n_tw
else where else where
gdot_twin = 0.0_pReal gdot_twin = 0.0_pReal
end where end where
if (present(dgdot_dtau_twin)) then if (present(dgdot_dtau_twin)) then
where(dNeq0(gdot_twin)) where(dNeq0(gdot_twin))
dgdot_dtau_twin = gdot_twin*prm%n_twin/tau_twin dgdot_dtau_twin = gdot_twin*prm%n_tw/tau_twin
else where else where
dgdot_dtau_twin = 0.0_pReal dgdot_dtau_twin = 0.0_pReal
end where end where

832
src/crystallite.f90
View File

File diff suppressed because it is too large Load Diff

4
src/damage_nonlocal.f90
View File

@ -134,7 +134,7 @@ function damage_nonlocal_getDiffusion(ip,el)
damage_nonlocal_getDiffusion = 0.0_pReal damage_nonlocal_getDiffusion = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog) do grain = 1, homogenization_Ngrains(homog)
damage_nonlocal_getDiffusion = damage_nonlocal_getDiffusion + & damage_nonlocal_getDiffusion = damage_nonlocal_getDiffusion + &
crystallite_push33ToRef(grain,ip,el,lattice_DamageDiffusion(1:3,1:3,material_phaseAt(grain,el))) crystallite_push33ToRef(grain,ip,el,lattice_D(1:3,1:3,material_phaseAt(grain,el)))
enddo enddo
damage_nonlocal_getDiffusion = & damage_nonlocal_getDiffusion = &
@ -157,7 +157,7 @@ real(pReal) function damage_nonlocal_getMobility(ip,el)
damage_nonlocal_getMobility = 0.0_pReal damage_nonlocal_getMobility = 0.0_pReal
do ipc = 1, homogenization_Ngrains(material_homogenizationAt(el)) do ipc = 1, homogenization_Ngrains(material_homogenizationAt(el))
damage_nonlocal_getMobility = damage_nonlocal_getMobility + lattice_DamageMobility(material_phaseAt(ipc,el)) damage_nonlocal_getMobility = damage_nonlocal_getMobility + lattice_M(material_phaseAt(ipc,el))
enddo enddo
damage_nonlocal_getMobility = damage_nonlocal_getMobility/& damage_nonlocal_getMobility = damage_nonlocal_getMobility/&

10
src/discretization.f90
View File

@ -15,7 +15,7 @@ module discretization
discretization_nElem discretization_nElem
integer, public, protected, dimension(:), allocatable :: & integer, public, protected, dimension(:), allocatable :: &
discretization_microstructureAt discretization_materialAt
real(pReal), public, protected, dimension(:,:), allocatable :: & real(pReal), public, protected, dimension(:,:), allocatable :: &
discretization_IPcoords0, & discretization_IPcoords0, &
@ -37,12 +37,12 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief stores the relevant information in globally accesible variables !> @brief stores the relevant information in globally accesible variables
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine discretization_init(microstructureAt,& subroutine discretization_init(materialAt,&
IPcoords0,NodeCoords0,& IPcoords0,NodeCoords0,&
sharedNodesBegin) sharedNodesBegin)
integer, dimension(:), intent(in) :: & integer, dimension(:), intent(in) :: &
microstructureAt materialAt
real(pReal), dimension(:,:), intent(in) :: & real(pReal), dimension(:,:), intent(in) :: &
IPcoords0, & IPcoords0, &
NodeCoords0 NodeCoords0
@ -51,10 +51,10 @@ subroutine discretization_init(microstructureAt,&
print'(/,a)', ' <<<+- discretization init -+>>>'; flush(6) print'(/,a)', ' <<<+- discretization init -+>>>'; flush(6)
discretization_nElem = size(microstructureAt,1) discretization_nElem = size(materialAt,1)
discretization_nIP = size(IPcoords0,2)/discretization_nElem discretization_nIP = size(IPcoords0,2)/discretization_nElem
discretization_microstructureAt = microstructureAt discretization_materialAt = materialAt
discretization_IPcoords0 = IPcoords0 discretization_IPcoords0 = IPcoords0
discretization_IPcoords = IPcoords0 discretization_IPcoords = IPcoords0

45
src/grid/DAMASK_grid.f90
View File

@ -181,7 +181,7 @@ program DAMASK_grid
if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) & ! sanity check if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) & ! sanity check
call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(interface_loadFile)) ! error message for incomplete loadcase call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(interface_loadFile)) ! error message for incomplete loadcase
newLoadCase%stress%myType='stress' newLoadCase%stress%myType='p'
field = 1 field = 1
newLoadCase%ID(field) = FIELD_MECH_ID ! mechanical active by default newLoadCase%ID(field) = FIELD_MECH_ID ! mechanical active by default
thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then
@ -210,18 +210,16 @@ program DAMASK_grid
temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not a * temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not a *
if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable
enddo enddo
newLoadCase%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3])) ! logical mask in 3x3 notation newLoadCase%deformation%mask = transpose(reshape(temp_maskVector,[ 3,3])) ! mask in 3x3 notation
newLoadCase%deformation%maskFloat = merge(ones,zeros,newLoadCase%deformation%maskLogical) ! float (1.0/0.0) mask in 3x3 notation newLoadCase%deformation%values = math_9to33(temp_valueVector) ! values in 3x3 notation
newLoadCase%deformation%values = math_9to33(temp_valueVector) ! values in 3x3 notation
case('p','stress', 's') case('p','stress', 's')
temp_valueVector = 0.0_pReal temp_valueVector = 0.0_pReal
do j = 1, 9 do j = 1, 9
temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not an asterisk temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not an asterisk
if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable
enddo enddo
newLoadCase%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3])) newLoadCase%stress%mask = transpose(reshape(temp_maskVector,[ 3,3]))
newLoadCase%stress%maskFloat = merge(ones,zeros,newLoadCase%stress%maskLogical) newLoadCase%stress%values = math_9to33(temp_valueVector)
newLoadCase%stress%values = math_9to33(temp_valueVector)
case('t','time','delta') ! increment time case('t','time','delta') ! increment time
newLoadCase%time = IO_floatValue(line,chunkPos,i+1) newLoadCase%time = IO_floatValue(line,chunkPos,i+1)
case('n','incs','increments') ! number of increments case('n','incs','increments') ! number of increments
@ -268,8 +266,8 @@ program DAMASK_grid
print*, ' drop guessing along trajectory' print*, ' drop guessing along trajectory'
if (newLoadCase%deformation%myType == 'l') then if (newLoadCase%deformation%myType == 'l') then
do j = 1, 3 do j = 1, 3
if (any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .true.) .and. & if (any(newLoadCase%deformation%mask(j,1:3) .eqv. .true.) .and. &
any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .false.)) errorID = 832 ! each row should be either fully or not at all defined any(newLoadCase%deformation%mask(j,1:3) .eqv. .false.)) errorID = 832 ! each row should be either fully or not at all defined
enddo enddo
print*, ' velocity gradient:' print*, ' velocity gradient:'
else if (newLoadCase%deformation%myType == 'f') then else if (newLoadCase%deformation%myType == 'f') then
@ -278,20 +276,19 @@ program DAMASK_grid
print*, ' deformation gradient rate:' print*, ' deformation gradient rate:'
endif endif
do i = 1, 3; do j = 1, 3 do i = 1, 3; do j = 1, 3
if(newLoadCase%deformation%maskLogical(i,j)) then if(newLoadCase%deformation%mask(i,j)) then
write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%deformation%values(i,j) write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%deformation%values(i,j)
else else
write(IO_STDOUT,'(2x,12a)',advance='no') ' * ' write(IO_STDOUT,'(2x,12a)',advance='no') ' * '
endif endif
enddo; write(IO_STDOUT,'(/)',advance='no') enddo; write(IO_STDOUT,'(/)',advance='no')
enddo enddo
if (any(newLoadCase%stress%maskLogical .eqv. & if (any(newLoadCase%stress%mask .eqv. newLoadCase%deformation%mask)) errorID = 831 ! exclusive or masking only
newLoadCase%deformation%maskLogical)) errorID = 831 ! exclusive or masking only if (any(newLoadCase%stress%mask .and. transpose(newLoadCase%stress%mask) .and. (math_I3<1))) &
if (any(newLoadCase%stress%maskLogical .and. transpose(newLoadCase%stress%maskLogical) & errorID = 838 ! no rotation is allowed by stress BC
.and. (math_I3<1))) errorID = 838 ! no rotation is allowed by stress BC
print*, ' stress / GPa:' print*, ' stress / GPa:'
do i = 1, 3; do j = 1, 3 do i = 1, 3; do j = 1, 3
if(newLoadCase%stress%maskLogical(i,j)) then if(newLoadCase%stress%mask(i,j)) then
write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%stress%values(i,j)*1e-9_pReal write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%stress%values(i,j)*1e-9_pReal
else else
write(IO_STDOUT,'(2x,12a)',advance='no') ' * ' write(IO_STDOUT,'(2x,12a)',advance='no') ' * '
@ -368,11 +365,7 @@ program DAMASK_grid
timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal) timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal)
else else
if (currentLoadCase == 1) then ! 1st load case of logarithmic scale if (currentLoadCase == 1) then ! 1st load case of logarithmic scale
if (inc == 1) then ! 1st inc of 1st load case of logarithmic scale timeinc = loadCases(1)%time*(2.0_pReal**real(max(inc-1,1)-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
timeinc = loadCases(1)%time*(2.0_pReal**real( 1-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
else ! not-1st inc of 1st load case of logarithmic scale
timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1-loadCases(1)%incs ,pReal))
endif
else ! not-1st load case of logarithmic scale else ! not-1st load case of logarithmic scale
timeinc = time0 * & timeinc = time0 * &
( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/& ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/&
@ -432,17 +425,11 @@ program DAMASK_grid
do field = 1, nActiveFields do field = 1, nActiveFields
select case(loadCases(currentLoadCase)%ID(field)) select case(loadCases(currentLoadCase)%ID(field))
case(FIELD_MECH_ID) case(FIELD_MECH_ID)
solres(field) = mech_solution (& solres(field) = mech_solution(incInfo)
incInfo,timeinc,timeIncOld, &
stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rot)
case(FIELD_THERMAL_ID) case(FIELD_THERMAL_ID)
solres(field) = grid_thermal_spectral_solution(timeinc,timeIncOld) solres(field) = grid_thermal_spectral_solution(timeinc)
case(FIELD_DAMAGE_ID) case(FIELD_DAMAGE_ID)
solres(field) = grid_damage_spectral_solution(timeinc,timeIncOld) solres(field) = grid_damage_spectral_solution(timeinc)
end select end select
if (.not. solres(field)%converged) exit ! no solution found if (.not. solres(field)%converged) exit ! no solution found

52
src/grid/discretization_grid.f90
View File

@ -56,7 +56,7 @@ subroutine discretization_grid_init(restart)
myGrid !< domain grid of this process myGrid !< domain grid of this process
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
microstructureAt materialAt
integer :: & integer :: &
j, & j, &
@ -68,9 +68,9 @@ subroutine discretization_grid_init(restart)
print'(/,a)', ' <<<+- discretization_grid init -+>>>'; flush(IO_STDOUT) print'(/,a)', ' <<<+- discretization_grid init -+>>>'; flush(IO_STDOUT)
if(index(interface_geomFile,'.vtr') /= 0) then if(index(interface_geomFile,'.vtr') /= 0) then
call readVTR(grid,geomSize,origin,microstructureAt) call readVTR(grid,geomSize,origin,materialAt)
else else
call readGeom(grid,geomSize,origin,microstructureAt) call readGeom(grid,geomSize,origin,materialAt)
endif endif
print'(/,a,3(i12 ))', ' grid a b c: ', grid print'(/,a,3(i12 ))', ' grid a b c: ', grid
@ -102,15 +102,14 @@ subroutine discretization_grid_init(restart)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! general discretization ! general discretization
microstructureAt = microstructureAt(product(grid(1:2))*grid3Offset+1: & materialAt = materialAt(product(grid(1:2))*grid3Offset+1:product(grid(1:2))*(grid3Offset+grid3)) ! reallocate/shrink in case of MPI
product(grid(1:2))*(grid3Offset+grid3)) ! reallocate/shrink in case of MPI
call discretization_init(microstructureAt, & call discretization_init(materialAt, &
IPcoordinates0(myGrid,mySize,grid3Offset), & IPcoordinates0(myGrid,mySize,grid3Offset), &
Nodes0(myGrid,mySize,grid3Offset),& Nodes0(myGrid,mySize,grid3Offset),&
merge((grid(1)+1) * (grid(2)+1) * (grid3+1),& ! write bottom layer merge((grid(1)+1) * (grid(2)+1) * (grid3+1),& ! write top layer...
(grid(1)+1) * (grid(2)+1) * grid3,& ! do not write bottom layer (is top of rank-1) (grid(1)+1) * (grid(2)+1) * grid3,& ! ...unless not last process
worldrank<1)) worldrank+1==worldsize))
FEsolving_execElem = [1,product(myGrid)] ! parallel loop bounds set to comprise all elements FEsolving_execElem = [1,product(myGrid)] ! parallel loop bounds set to comprise all elements
FEsolving_execIP = [1,1] ! parallel loop bounds set to comprise the only IP FEsolving_execIP = [1,1] ! parallel loop bounds set to comprise the only IP
@ -147,7 +146,7 @@ end subroutine discretization_grid_init
!> @details important variables have an implicit "save" attribute. Therefore, this function is !> @details important variables have an implicit "save" attribute. Therefore, this function is
! supposed to be called only once! ! supposed to be called only once!
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine readGeom(grid,geomSize,origin,microstructure) subroutine readGeom(grid,geomSize,origin,material)
integer, dimension(3), intent(out) :: & integer, dimension(3), intent(out) :: &
grid ! grid (across all processes!) grid ! grid (across all processes!)
@ -155,7 +154,7 @@ subroutine readGeom(grid,geomSize,origin,microstructure)
geomSize, & ! size (across all processes!) geomSize, & ! size (across all processes!)
origin ! origin (across all processes!) origin ! origin (across all processes!)
integer, dimension(:), intent(out), allocatable :: & integer, dimension(:), intent(out), allocatable :: &
microstructure material
character(len=:), allocatable :: rawData character(len=:), allocatable :: rawData
character(len=65536) :: line character(len=65536) :: line
@ -167,7 +166,7 @@ subroutine readGeom(grid,geomSize,origin,microstructure)
startPos, endPos, & startPos, endPos, &
myStat, & myStat, &
l, & !< line counter l, & !< line counter
c, & !< counter for # microstructures in line c, & !< counter for # materials in line
o, & !< order of "to" packing o, & !< order of "to" packing
e, & !< "element", i.e. spectral collocation point e, & !< "element", i.e. spectral collocation point
i, j i, j
@ -266,7 +265,7 @@ subroutine readGeom(grid,geomSize,origin,microstructure)
if(any(geomSize < 0.0_pReal)) & if(any(geomSize < 0.0_pReal)) &
call IO_error(error_ID = 842, ext_msg='size (readGeom)') call IO_error(error_ID = 842, ext_msg='size (readGeom)')
allocate(microstructure(product(grid)), source = -1) ! too large in case of MPI (shrink later, not very elegant) allocate(material(product(grid)), source = -1) ! too large in case of MPI (shrink later, not very elegant)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! read and interpret content ! read and interpret content
@ -281,18 +280,18 @@ subroutine readGeom(grid,geomSize,origin,microstructure)
noCompression: if (chunkPos(1) /= 3) then noCompression: if (chunkPos(1) /= 3) then
c = chunkPos(1) c = chunkPos(1)
microstructure(e:e+c-1) = [(IO_intValue(line,chunkPos,i+1), i=0, c-1)] material(e:e+c-1) = [(IO_intValue(line,chunkPos,i+1), i=0, c-1)]
else noCompression else noCompression
compression: if (IO_lc(IO_stringValue(line,chunkPos,2)) == 'of') then compression: if (IO_lc(IO_stringValue(line,chunkPos,2)) == 'of') then
c = IO_intValue(line,chunkPos,1) c = IO_intValue(line,chunkPos,1)
microstructure(e:e+c-1) = [(IO_intValue(line,chunkPos,3),i = 1,IO_intValue(line,chunkPos,1))] material(e:e+c-1) = [(IO_intValue(line,chunkPos,3),i = 1,IO_intValue(line,chunkPos,1))]
else if (IO_lc(IO_stringValue(line,chunkPos,2)) == 'to') then compression else if (IO_lc(IO_stringValue(line,chunkPos,2)) == 'to') then compression
c = abs(IO_intValue(line,chunkPos,3) - IO_intValue(line,chunkPos,1)) + 1 c = abs(IO_intValue(line,chunkPos,3) - IO_intValue(line,chunkPos,1)) + 1
o = merge(+1, -1, IO_intValue(line,chunkPos,3) > IO_intValue(line,chunkPos,1)) o = merge(+1, -1, IO_intValue(line,chunkPos,3) > IO_intValue(line,chunkPos,1))
microstructure(e:e+c-1) = [(i, i = IO_intValue(line,chunkPos,1),IO_intValue(line,chunkPos,3),o)] material(e:e+c-1) = [(i, i = IO_intValue(line,chunkPos,1),IO_intValue(line,chunkPos,3),o)]
else compression else compression
c = chunkPos(1) c = chunkPos(1)
microstructure(e:e+c-1) = [(IO_intValue(line,chunkPos,i+1), i=0, c-1)] material(e:e+c-1) = [(IO_intValue(line,chunkPos,i+1), i=0, c-1)]
endif compression endif compression
endif noCompression endif noCompression
@ -308,7 +307,7 @@ end subroutine readGeom
!> @brief Parse vtk rectilinear grid (.vtr) !> @brief Parse vtk rectilinear grid (.vtr)
!> @details https://vtk.org/Wiki/VTK_XML_Formats !> @details https://vtk.org/Wiki/VTK_XML_Formats
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine readVTR(grid,geomSize,origin,microstructure) subroutine readVTR(grid,geomSize,origin,material)
integer, dimension(3), intent(out) :: & integer, dimension(3), intent(out) :: &
grid ! grid (across all processes!) grid ! grid (across all processes!)
@ -316,7 +315,7 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
geomSize, & ! size (across all processes!) geomSize, & ! size (across all processes!)
origin ! origin (across all processes!) origin ! origin (across all processes!)
integer, dimension(:), intent(out), allocatable :: & integer, dimension(:), intent(out), allocatable :: &
microstructure material
character(len=:), allocatable :: fileContent, dataType, headerType character(len=:), allocatable :: fileContent, dataType, headerType
logical :: inFile,inGrid,gotCoordinates,gotCellData,compressed logical :: inFile,inGrid,gotCoordinates,gotCellData,compressed
@ -364,11 +363,9 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
else else
if(index(fileContent(startPos:endPos),'<CellData>',kind=pI64) /= 0_pI64) then if(index(fileContent(startPos:endPos),'<CellData>',kind=pI64) /= 0_pI64) then
gotCellData = .true. gotCellData = .true.
startPos = endPos + 2_pI64
do while (index(fileContent(startPos:endPos),'</CellData>',kind=pI64) == 0_pI64) do while (index(fileContent(startPos:endPos),'</CellData>',kind=pI64) == 0_pI64)
endPos = startPos + index(fileContent(startPos:),IO_EOL,kind=pI64) - 2_pI64
if(index(fileContent(startPos:endPos),'<DataArray',kind=pI64) /= 0_pI64 .and. & if(index(fileContent(startPos:endPos),'<DataArray',kind=pI64) /= 0_pI64 .and. &
getXMLValue(fileContent(startPos:endPos),'Name') == 'materialpoint' ) then getXMLValue(fileContent(startPos:endPos),'Name') == 'material' ) then
if(getXMLValue(fileContent(startPos:endPos),'format') /= 'binary') & if(getXMLValue(fileContent(startPos:endPos),'format') /= 'binary') &
call IO_error(error_ID = 844, ext_msg='format (materialpoint)') call IO_error(error_ID = 844, ext_msg='format (materialpoint)')
@ -377,10 +374,11 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
startPos = endPos + 2_pI64 startPos = endPos + 2_pI64
endPos = startPos + index(fileContent(startPos:),IO_EOL,kind=pI64) - 2_pI64 endPos = startPos + index(fileContent(startPos:),IO_EOL,kind=pI64) - 2_pI64
s = startPos + verify(fileContent(startPos:endPos),IO_WHITESPACE,kind=pI64) -1_pI64 ! start (no leading whitespace) s = startPos + verify(fileContent(startPos:endPos),IO_WHITESPACE,kind=pI64) -1_pI64 ! start (no leading whitespace)
microstructure = as_Int(fileContent(s:endPos),headerType,compressed,dataType) material = as_Int(fileContent(s:endPos),headerType,compressed,dataType)
exit exit
endif endif
startPos = endPos + 2_pI64 startPos = endPos + 2_pI64
endPos = startPos + index(fileContent(startPos:),IO_EOL,kind=pI64) - 2_pI64
enddo enddo
elseif(index(fileContent(startPos:endPos),'<Coordinates>',kind=pI64) /= 0_pI64) then elseif(index(fileContent(startPos:endPos),'<Coordinates>',kind=pI64) /= 0_pI64) then
gotCoordinates = .true. gotCoordinates = .true.
@ -415,10 +413,10 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
end do end do
if(.not. allocated(microstructure)) call IO_error(error_ID = 844, ext_msg='materialpoint not found') if(.not. allocated(material)) call IO_error(error_ID = 844, ext_msg='material data not found')
if(size(microstructure) /= product(grid)) call IO_error(error_ID = 844, ext_msg='size(materialpoint)') if(size(material) /= product(grid)) call IO_error(error_ID = 844, ext_msg='size(material)')
if(any(geomSize<=0)) call IO_error(error_ID = 844, ext_msg='size') if(any(geomSize<=0)) call IO_error(error_ID = 844, ext_msg='size')
if(any(grid<1)) call IO_error(error_ID = 844, ext_msg='grid') if(any(grid<1)) call IO_error(error_ID = 844, ext_msg='grid')
contains contains

6
src/grid/grid_damage_spectral.f90
View File

@ -156,11 +156,10 @@ end subroutine grid_damage_spectral_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief solution for the spectral damage scheme with internal iterations !> @brief solution for the spectral damage scheme with internal iterations
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function grid_damage_spectral_solution(timeinc,timeinc_old) result(solution) function grid_damage_spectral_solution(timeinc) result(solution)
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution timeinc !< increment in time for current solution
timeinc_old !< increment in time of last increment
integer :: i, j, k, cell integer :: i, j, k, cell
type(tSolutionState) :: solution type(tSolutionState) :: solution
PetscInt :: devNull PetscInt :: devNull
@ -174,7 +173,6 @@ function grid_damage_spectral_solution(timeinc,timeinc_old) result(solution)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set module wide availabe data ! set module wide availabe data
params%timeinc = timeinc params%timeinc = timeinc
params%timeincOld = timeinc_old
call SNESSolve(damage_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr) call SNESSolve(damage_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
call SNESGetConvergedReason(damage_snes,reason,ierr); CHKERRQ(ierr) call SNESGetConvergedReason(damage_snes,reason,ierr); CHKERRQ(ierr)

128
src/grid/grid_mech_FEM.f90
View File

@ -25,63 +25,56 @@ module grid_mech_FEM
implicit none implicit none
private private
!-------------------------------------------------------------------------------------------------- type(tSolutionParams) :: params
! derived types
type(tSolutionParams), private :: params
type, private :: tNumerics type :: tNumerics
integer :: & integer :: &
itmin, & !< minimum number of iterations itmin, & !< minimum number of iterations
itmax !< maximum number of iterations itmax !< maximum number of iterations
real(pReal) :: & real(pReal) :: &
err_div, &
divTol, &
BCTol, &
eps_div_atol, & !< absolute tolerance for equilibrium eps_div_atol, & !< absolute tolerance for equilibrium
eps_div_rtol, & !< relative tolerance for equilibrium eps_div_rtol, & !< relative tolerance for equilibrium
eps_stress_atol, & !< absolute tolerance for fullfillment of stress BC eps_stress_atol, & !< absolute tolerance for fullfillment of stress BC
eps_stress_rtol !< relative tolerance for fullfillment of stress BC eps_stress_rtol !< relative tolerance for fullfillment of stress BC
end type tNumerics end type tNumerics
type(tNumerics), private :: num type(tNumerics) :: num ! numerics parameters. Better name?
logical, private:: &
debugRotation logical :: debugRotation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! PETSc data ! PETSc data
DM, private :: mech_grid DM :: mech_grid
SNES, private :: mech_snes SNES :: mech_snes
Vec, private :: solution_current, solution_lastInc, solution_rate Vec :: solution_current, solution_lastInc, solution_rate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! common pointwise data ! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: F, P_current, F_lastInc real(pReal), dimension(:,:,:,:,:), allocatable :: F, P_current, F_lastInc
real(pReal), private :: detJ real(pReal) :: detJ
real(pReal), private, dimension(3) :: delta real(pReal), dimension(3) :: delta
real(pReal), private, dimension(3,8) :: BMat real(pReal), dimension(3,8) :: BMat
real(pReal), private, dimension(8,8) :: HGMat real(pReal), dimension(8,8) :: HGMat
PetscInt, private :: xstart,ystart,zstart,xend,yend,zend PetscInt :: xstart,ystart,zstart,xend,yend,zend
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc. ! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: & real(pReal), dimension(3,3) :: &
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastIter = math_I3, &
F_aim_lastInc = math_I3, & !< previous average deformation gradient F_aim_lastInc = math_I3, & !< previous average deformation gradient
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress P_av = 0.0_pReal, & !< average 1st Piola--Kirchhoff stress
P_aim = 0.0_pReal
character(len=:), allocatable, private :: incInfo !< time and increment information character(len=:), allocatable :: incInfo !< time and increment information
real(pReal), dimension(3,3,3,3) :: &
real(pReal), private, dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
S = 0.0_pReal !< current compliance (filled up with zeros) S = 0.0_pReal !< current compliance (filled up with zeros)
real(pReal), private :: & real(pReal) :: &
err_BC !< deviation from stress BC err_BC !< deviation from stress BC
integer, private :: & integer :: &
totalIter = 0 !< total iteration in current increment totalIter = 0 !< total iteration in current increment
public :: & public :: &
@ -99,7 +92,6 @@ contains
subroutine grid_mech_FEM_init subroutine grid_mech_FEM_init
real(pReal) :: HGCoeff = 0.0e-2_pReal real(pReal) :: HGCoeff = 0.0e-2_pReal
PetscInt, dimension(0:worldsize-1) :: localK
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal temp33_Real = 0.0_pReal
real(pReal), dimension(4,8) :: & real(pReal), dimension(4,8) :: &
@ -111,33 +103,34 @@ subroutine grid_mech_FEM_init
-1.0_pReal, 1.0_pReal,-1.0_pReal,-1.0_pReal, & -1.0_pReal, 1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal,-1.0_pReal,-1.0_pReal,-1.0_pReal, & 1.0_pReal,-1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal], [4,8]) 1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal], [4,8])
real(pReal), dimension(3,3,3,3) :: devNull
PetscErrorCode :: ierr PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
PetscInt, dimension(0:worldsize-1) :: localK
integer(HID_T) :: fileHandle, groupHandle integer(HID_T) :: fileHandle, groupHandle
character(len=pStringLen) :: & character(len=pStringLen) :: &
fileName fileName
class(tNode), pointer :: & class(tNode), pointer :: &
num_grid, & num_grid, &
debug_grid debug_grid
real(pReal), dimension(3,3,3,3) :: devNull
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
print'(/,a)', ' <<<+- grid_mech_FEM init -+>>>'; flush(IO_STDOUT) print'(/,a)', ' <<<+- grid_mech_FEM init -+>>>'; flush(IO_STDOUT)
!----------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! debugging options ! debugging options
debug_grid => config_debug%get('grid', defaultVal=emptyList) debug_grid => config_debug%get('grid', defaultVal=emptyList)
debugRotation = debug_grid%contains('rotation') debugRotation = debug_grid%contains('rotation')
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => config_numerics%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal) num%eps_div_atol = num_grid%get_asFloat('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal) num%eps_div_rtol = num_grid%get_asFloat('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol', defaultVal=1.0e3_pReal) num%eps_stress_atol = num_grid%get_asFloat('eps_stress_atol',defaultVal=1.0e3_pReal)
num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol', defaultVal=0.01_pReal) num%eps_stress_rtol = num_grid%get_asFloat('eps_stress_rtol',defaultVal=1.0e-3_pReal)
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1) num%itmin = num_grid%get_asInt ('itmin', defaultVal=1)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250) num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol') if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol')
if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol') if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol')
@ -242,6 +235,7 @@ subroutine grid_mech_FEM_init
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) F = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3)
endif restartRead endif restartRead
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call utilities_updateCoords(F) call utilities_updateCoords(F)
call utilities_constitutiveResponse(P_current,temp33_Real,C_volAvg,devNull, & ! stress field, stress avg, global average of stiffness and (min+max)/2 call utilities_constitutiveResponse(P_current,temp33_Real,C_volAvg,devNull, & ! stress field, stress avg, global average of stiffness and (min+max)/2
@ -268,19 +262,12 @@ end subroutine grid_mech_FEM_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief solution for the FEM scheme with internal iterations !> @brief solution for the FEM scheme with internal iterations
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution) function grid_mech_FEM_solution(incInfoIn) result(solution)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! input data for solution ! input data for solution
character(len=*), intent(in) :: & character(len=*), intent(in) :: &
incInfoIn incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: & type(tSolutionState) :: &
solution solution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -292,14 +279,7 @@ function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator) ! update stiffness (and gamma operator)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg) S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! solve BVP ! solve BVP
@ -341,6 +321,14 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
PetscScalar, pointer, dimension(:,:,:,:) :: & PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc u_current,u_lastInc
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%mask
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr) call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr) call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
@ -349,20 +337,20 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
else else
C_volAvgLastInc = C_volAvg C_volAvgLastInc = C_volAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess) F_aimDot = merge(merge((F_aim-F_aim_lastInc)/timeinc_old,0.0_pReal,stress_BC%mask), 0.0_pReal, guess)
F_aim_lastInc = F_aim F_aim_lastInc = F_aim
!----------------------------------------------------------------------------------------------- !-----------------------------------------------------------------------------------------------
! calculate rate for aim ! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc) + merge(matmul(deformation_BC%values, F_aim_lastInc),.0_pReal,deformation_BC%mask)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values + merge(deformation_BC%values,.0_pReal,deformation_BC%mask)
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime + merge((deformation_BC%values - F_aim_lastInc)/loadCaseTime,.0_pReal,deformation_BC%mask)
endif endif
if (guess) then if (guess) then
@ -382,6 +370,12 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update average and local deformation gradients ! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc F_aim = F_aim_lastInc + F_aimDot * timeinc
if (stress_BC%myType=='p') then
P_aim = P_aim + merge((stress_BC%values - P_aim)/loadCaseTime*timeinc,.0_pReal,stress_BC%mask)
elseif (stress_BC%myType=='pdot') then !UNTESTED
P_aim = P_aim + merge(stress_BC%values*timeinc,.0_pReal,stress_BC%mask)
endif
call VecAXPY(solution_current,timeinc,solution_rate,ierr); CHKERRQ(ierr) call VecAXPY(solution_current,timeinc,solution_rate,ierr); CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr);CHKERRQ(ierr) call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr);CHKERRQ(ierr)
@ -497,8 +491,6 @@ subroutine formResidual(da_local,x_local, &
PetscScalar, pointer,dimension(:,:,:,:) :: x_scal, f_scal PetscScalar, pointer,dimension(:,:,:,:) :: x_scal, f_scal
PetscScalar, dimension(8,3) :: x_elem, f_elem PetscScalar, dimension(8,3) :: x_elem, f_elem
PetscInt :: i, ii, j, jj, k, kk, ctr, ele PetscInt :: i, ii, j, jj, k, kk, ctr, ele
real(pReal), dimension(3,3) :: &
deltaF_aim
PetscInt :: & PetscInt :: &
PETScIter, & PETScIter, &
nfuncs nfuncs
@ -547,10 +539,8 @@ subroutine formResidual(da_local,x_local, &
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! stress BC handling ! stress BC handling
F_aim_lastIter = F_aim F_aim = F_aim - math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc
deltaF_aim = math_mul3333xx33(S, P_av - params%stress_BC) err_BC = maxval(abs(merge(P_av - P_aim,.0_pReal,params%stress_mask)))
F_aim = F_aim - deltaF_aim
err_BC = maxval(abs(params%stress_mask * (P_av - params%stress_BC))) ! mask = 0.0 when no stress bc
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! constructing residual ! constructing residual

100
src/grid/grid_mech_spectral_basic.f90
View File

@ -24,11 +24,9 @@ module grid_mech_spectral_basic
implicit none implicit none
private private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams) :: params type(tSolutionParams) :: params
type, private :: tNumerics type :: tNumerics
logical :: update_gamma !< update gamma operator with current stiffness logical :: update_gamma !< update gamma operator with current stiffness
integer :: & integer :: &
itmin, & !< minimum number of iterations itmin, & !< minimum number of iterations
@ -42,7 +40,7 @@ module grid_mech_spectral_basic
type(tNumerics) :: num ! numerics parameters. Better name? type(tNumerics) :: num ! numerics parameters. Better name?
logical, private :: debugRotation logical :: debugRotation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! PETSc data ! PETSc data
@ -62,10 +60,10 @@ module grid_mech_spectral_basic
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastInc = math_I3, & !< previous average deformation gradient F_aim_lastInc = math_I3, & !< previous average deformation gradient
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress P_av = 0.0_pReal, & !< average 1st Piola--Kirchhoff stress
P_aim = 0.0_pReal
character(len=:), allocatable :: incInfo !< time and increment information character(len=:), allocatable :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: & real(pReal), dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
@ -96,18 +94,17 @@ subroutine grid_mech_spectral_basic_init
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal temp33_Real = 0.0_pReal
class (tNode), pointer :: &
num_grid, &
debug_grid
PetscErrorCode :: ierr PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: & PetscScalar, pointer, dimension(:,:,:,:) :: &
F ! pointer to solution data F ! pointer to solution data
PetscInt, dimension(worldsize) :: localK PetscInt, dimension(0:worldsize-1) :: localK
integer(HID_T) :: fileHandle, groupHandle integer(HID_T) :: fileHandle, groupHandle
integer :: fileUnit integer :: fileUnit
character(len=pStringLen) :: & character(len=pStringLen) :: &
fileName fileName
class (tNode), pointer :: &
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mech_spectral_basic init -+>>>'; flush(IO_STDOUT) print'(/,a)', ' <<<+- grid_mech_spectral_basic init -+>>>'; flush(IO_STDOUT)
@ -126,13 +123,13 @@ subroutine grid_mech_spectral_basic_init
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => config_numerics%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.) num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal) num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal) num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol',defaultVal=1.0e3_pReal) num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol',defaultVal=1.0e3_pReal)
num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol',defaultVal=0.01_pReal) num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol',defaultVal=1.0e-3_pReal)
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1) num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250) num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol') if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol')
if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol') if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol')
@ -158,7 +155,7 @@ subroutine grid_mech_spectral_basic_init
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr) call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr) call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
localK = 0 localK = 0
localK(worldrank+1) = grid3 localK(worldrank) = grid3
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
call DMDACreate3d(PETSC_COMM_WORLD, & call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
@ -202,8 +199,8 @@ subroutine grid_mech_spectral_basic_init
endif restartRead endif restartRead
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateCoords(reshape(F,shape(F_lastInc))) call utilities_updateCoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2 call utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal) ! time increment 0.0_pReal) ! time increment
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! deassociate pointer call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! deassociate pointer
@ -231,19 +228,12 @@ end subroutine grid_mech_spectral_basic_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief solution for the basic scheme with internal iterations !> @brief solution for the basic scheme with internal iterations
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution) function grid_mech_spectral_basic_solution(incInfoIn) result(solution)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! input data for solution ! input data for solution
character(len=*), intent(in) :: & character(len=*), intent(in) :: &
incInfoIn incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: & type(tSolutionState) :: &
solution solution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -255,17 +245,9 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator) ! update stiffness (and gamma operator)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg) S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if(num%update_gamma) call utilities_updateGamma(C_minMaxAvg) if(num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! solve BVP ! solve BVP
call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr) call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
@ -303,7 +285,14 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
type(rotation), intent(in) :: & type(rotation), intent(in) :: &
rotation_BC rotation_BC
PetscErrorCode :: ierr PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: F PetscScalar, pointer, dimension(:,:,:,:) :: F
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%mask
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
@ -314,20 +303,20 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
C_volAvgLastInc = C_volAvg C_volAvgLastInc = C_volAvg
C_minMaxAvgLastInc = C_minMaxAvg C_minMaxAvgLastInc = C_minMaxAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess) F_aimDot = merge(merge((F_aim-F_aim_lastInc)/timeinc_old,0.0_pReal,stress_BC%mask), 0.0_pReal, guess)
F_aim_lastInc = F_aim F_aim_lastInc = F_aim
!----------------------------------------------------------------------------------------------- !-----------------------------------------------------------------------------------------------
! calculate rate for aim ! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc) + merge(matmul(deformation_BC%values, F_aim_lastInc),.0_pReal,deformation_BC%mask)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values + merge(deformation_BC%values,.0_pReal,deformation_BC%mask)
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime + merge((deformation_BC%values - F_aim_lastInc)/loadCaseTime,.0_pReal,deformation_BC%mask)
endif endif
Fdot = utilities_calculateRate(guess, & Fdot = utilities_calculateRate(guess, &
@ -341,7 +330,13 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update average and local deformation gradients ! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc F_aim = F_aim_lastInc + F_aimDot * timeinc
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average if (stress_BC%myType=='p') then
P_aim = P_aim + merge((stress_BC%values - P_aim)/loadCaseTime*timeinc,.0_pReal,stress_BC%mask)
elseif (stress_BC%myType=='pdot') then !UNTESTED
P_aim = P_aim + merge(stress_BC%values*timeinc,.0_pReal,stress_BC%mask)
endif
F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
rotation_BC%rotate(F_aim,active=.true.)),[9,grid(1),grid(2),grid3]) rotation_BC%rotate(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
@ -375,7 +370,7 @@ subroutine grid_mech_spectral_basic_restartWrite
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
print'(a)', ' writing solver data required for restart to file'; flush(IO_STDOUT) print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5' write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
fileHandle = HDF5_openFile(fileName,'w') fileHandle = HDF5_openFile(fileName,'w')
@ -469,6 +464,7 @@ subroutine formResidual(in, F, &
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr) call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! begin of new iteration ! begin of new iteration
newIteration: if (totalIter <= PETScIter) then newIteration: if (totalIter <= PETScIter) then
@ -491,16 +487,16 @@ subroutine formResidual(in, F, &
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! stress BC handling ! stress BC handling
deltaF_aim = math_mul3333xx33(S, P_av - params%stress_BC) deltaF_aim = math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc
F_aim = F_aim - deltaF_aim F_aim = F_aim - deltaF_aim
err_BC = maxval(abs(params%stress_mask * (P_av - params%stress_BC))) ! mask = 0.0 when no stress bc err_BC = maxval(abs(merge(P_av - P_aim,.0_pReal,params%stress_mask)))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! updated deformation gradient using fix point algorithm of basic scheme ! updated deformation gradient using fix point algorithm of basic scheme
tensorField_real = 0.0_pReal tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residuum ! store fPK field for subsequent FFT forward transform tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residuum ! store fPK field for subsequent FFT forward transform
call utilities_FFTtensorForward ! FFT forward of global "tensorField_real" call utilities_FFTtensorForward ! FFT forward of global "tensorField_real"
err_div = Utilities_divergenceRMS() ! divRMS of tensorField_fourier for later use err_div = utilities_divergenceRMS() ! divRMS of tensorField_fourier for later use
call utilities_fourierGammaConvolution(params%rotation_BC%rotate(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier call utilities_fourierGammaConvolution(params%rotation_BC%rotate(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier
call utilities_FFTtensorBackward ! FFT backward of global tensorField_fourier call utilities_FFTtensorBackward ! FFT backward of global tensorField_fourier

107
src/grid/grid_mech_spectral_polarisation.f90
View File

@ -15,7 +15,6 @@ module grid_mech_spectral_polarisation
use DAMASK_interface use DAMASK_interface
use HDF5_utilities use HDF5_utilities
use math use math
use rotations
use spectral_utilities use spectral_utilities
use FEsolving use FEsolving
use config use config
@ -25,8 +24,6 @@ module grid_mech_spectral_polarisation
implicit none implicit none
private private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams) :: params type(tSolutionParams) :: params
type :: tNumerics type :: tNumerics
@ -48,7 +45,7 @@ module grid_mech_spectral_polarisation
type(tNumerics) :: num ! numerics parameters. Better name? type(tNumerics) :: num ! numerics parameters. Better name?
logical, private :: debugRotation logical :: debugRotation
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! PETSc data ! PETSc data
@ -71,8 +68,8 @@ module grid_mech_spectral_polarisation
F_aim = math_I3, & !< current prescribed deformation gradient F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastInc = math_I3, & !< previous average deformation gradient F_aim_lastInc = math_I3, & !< previous average deformation gradient
F_av = 0.0_pReal, & !< average incompatible def grad field F_av = 0.0_pReal, & !< average incompatible def grad field
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress P_av = 0.0_pReal, & !< average 1st Piola--Kirchhoff stress
P_aim = 0.0_pReal
character(len=:), allocatable :: incInfo !< time and increment information character(len=:), allocatable :: incInfo !< time and increment information
real(pReal), dimension(3,3,3,3) :: & real(pReal), dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness C_volAvg = 0.0_pReal, & !< current volume average stiffness
@ -108,10 +105,6 @@ subroutine grid_mech_spectral_polarisation_init
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal temp33_Real = 0.0_pReal
class (tNode), pointer :: &
num_grid, &
debug_grid
PetscErrorCode :: ierr PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: & PetscScalar, pointer, dimension(:,:,:,:) :: &
FandF_tau, & ! overall pointer to solution data FandF_tau, & ! overall pointer to solution data
@ -122,13 +115,16 @@ subroutine grid_mech_spectral_polarisation_init
integer :: fileUnit integer :: fileUnit
character(len=pStringLen) :: & character(len=pStringLen) :: &
fileName fileName
class (tNode), pointer :: &
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mech_spectral_polarisation init -+>>>'; flush(IO_STDOUT) print'(/,a)', ' <<<+- grid_mech_spectral_polarisation init -+>>>'; flush(IO_STDOUT)
print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015' print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006' print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'
!------------------------------------------------------------------------------------------------ !-------------------------------------------------------------------------------------------------
! debugging options ! debugging options
debug_grid => config_debug%get('grid',defaultVal=emptyList) debug_grid => config_debug%get('grid',defaultVal=emptyList)
debugRotation = debug_grid%contains('rotation') debugRotation = debug_grid%contains('rotation')
@ -136,17 +132,18 @@ subroutine grid_mech_spectral_polarisation_init
!------------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks ! read numerical parameters and do sanity checks
num_grid => config_numerics%get('grid',defaultVal=emptyDict) num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal) num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal) num%eps_div_atol = num_grid%get_asFloat('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_curl_atol = num_grid%get_asFloat ('eps_curl_atol', defaultVal=1.0e-10_pReal) num%eps_div_rtol = num_grid%get_asFloat('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_curl_rtol = num_grid%get_asFloat ('eps_curl_rtol', defaultVal=5.0e-4_pReal) num%eps_curl_atol = num_grid%get_asFloat('eps_curl_atol', defaultVal=1.0e-10_pReal)
num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol', defaultVal=1.0e3_pReal) num%eps_curl_rtol = num_grid%get_asFloat('eps_curl_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol', defaultVal=0.01_pReal) num%eps_stress_atol = num_grid%get_asFloat('eps_stress_atol',defaultVal=1.0e3_pReal)
num%itmin = num_grid%get_asInt ('itmin', defaultVal=1) num%eps_stress_rtol = num_grid%get_asFloat('eps_stress_rtol',defaultVal=1.0e-3_pReal)
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250) num%itmin = num_grid%get_asInt ('itmin', defaultVal=1)
num%alpha = num_grid%get_asFloat ('alpha', defaultVal=1.0_pReal) num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
num%beta = num_grid%get_asFloat ('beta', defaultVal=1.0_pReal) num%alpha = num_grid%get_asFloat('alpha', defaultVal=1.0_pReal)
num%beta = num_grid%get_asFloat('beta', defaultVal=1.0_pReal)
if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol') if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol')
if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol') if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol')
@ -228,8 +225,8 @@ subroutine grid_mech_spectral_polarisation_init
endif restartRead endif restartRead
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateCoords(reshape(F,shape(F_lastInc))) call utilities_updateCoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2 call utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal) ! time increment 0.0_pReal) ! time increment
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer
@ -259,19 +256,12 @@ end subroutine grid_mech_spectral_polarisation_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief solution for the Polarisation scheme with internal iterations !> @brief solution for the Polarisation scheme with internal iterations
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution) function grid_mech_spectral_polarisation_solution(incInfoIn) result(solution)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! input data for solution ! input data for solution
character(len=*), intent(in) :: & character(len=*), intent(in) :: &
incInfoIn incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: & type(tSolutionState) :: &
solution solution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -283,21 +273,13 @@ function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator) ! update stiffness (and gamma operator)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg) S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if (num%update_gamma) then if(num%update_gamma) then
call utilities_updateGamma(C_minMaxAvg) call utilities_updateGamma(C_minMaxAvg)
C_scale = C_minMaxAvg C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg) S_scale = math_invSym3333(C_minMaxAvg)
endif endif
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! solve BVP ! solve BVP
call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr) call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
@ -335,10 +317,17 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
type(rotation), intent(in) :: & type(rotation), intent(in) :: &
rotation_BC rotation_BC
PetscErrorCode :: ierr PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau PetscScalar, pointer, dimension(:,:,:,:) :: FandF_tau, F, F_tau
integer :: i, j, k integer :: i, j, k
real(pReal), dimension(3,3) :: F_lambda33 real(pReal), dimension(3,3) :: F_lambda33
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%mask
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
F => FandF_tau(0: 8,:,:,:) F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:) F_tau => FandF_tau(9:17,:,:,:)
@ -350,20 +339,20 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
C_volAvgLastInc = C_volAvg C_volAvgLastInc = C_volAvg
C_minMaxAvgLastInc = C_minMaxAvg C_minMaxAvgLastInc = C_minMaxAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess) F_aimDot = merge(merge((F_aim-F_aim_lastInc)/timeinc_old,0.0_pReal,stress_BC%mask), 0.0_pReal, guess)
F_aim_lastInc = F_aim F_aim_lastInc = F_aim
!----------------------------------------------------------------------------------------------- !-----------------------------------------------------------------------------------------------
! calculate rate for aim ! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc) + merge(matmul(deformation_BC%values, F_aim_lastInc),.0_pReal,deformation_BC%mask)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values + merge(deformation_BC%values,.0_pReal,deformation_BC%mask)
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = & F_aimDot = F_aimDot &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime + merge((deformation_BC%values - F_aim_lastInc)/loadCaseTime,.0_pReal,deformation_BC%mask)
endif endif
Fdot = utilities_calculateRate(guess, & Fdot = utilities_calculateRate(guess, &
@ -381,6 +370,12 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! update average and local deformation gradients ! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc F_aim = F_aim_lastInc + F_aimDot * timeinc
if (stress_BC%myType=='p') then
P_aim = P_aim + merge((stress_BC%values - P_aim)/loadCaseTime*timeinc,.0_pReal,stress_BC%mask)
elseif (stress_BC%myType=='pdot') then !UNTESTED
P_aim = P_aim + merge(stress_BC%values*timeinc,.0_pReal,stress_BC%mask)
endif
F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
rotation_BC%rotate(F_aim,active=.true.)),& rotation_BC%rotate(F_aim,active=.true.)),&
[9,grid(1),grid(2),grid3]) [9,grid(1),grid(2),grid3])
@ -595,15 +590,15 @@ subroutine formResidual(in, FandF_tau, &
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! stress BC handling ! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%stress_BC))) ! S = 0.0 for no bc F_aim = F_aim - math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc
err_BC = maxval(abs((1.0_pReal-params%stress_mask) * math_mul3333xx33(C_scale,F_aim & err_BC = maxval(abs(merge(P_av-P_aim, &
-params%rotation_BC%rotate(F_av)) + & math_mul3333xx33(C_scale,F_aim-params%rotation_BC%rotate(F_av)),&
params%stress_mask * (P_av-params%stress_BC))) ! mask = 0.0 for no bc params%stress_mask)))
! calculate divergence ! calculate divergence
tensorField_real = 0.0_pReal tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F !< stress field in disguise tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F !< stress field in disguise
call utilities_FFTtensorForward call utilities_FFTtensorForward
err_div = Utilities_divergenceRMS() !< root mean squared error in divergence of stress err_div = utilities_divergenceRMS() !< root mean squared error in divergence of stress
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! constructing residual ! constructing residual
@ -622,7 +617,7 @@ subroutine formResidual(in, FandF_tau, &
tensorField_real = 0.0_pReal tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = F tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = F
call utilities_FFTtensorForward call utilities_FFTtensorForward
err_curl = Utilities_curlRMS() err_curl = utilities_curlRMS()
end subroutine formResidual end subroutine formResidual

6
src/grid/grid_thermal_spectral.f90
View File

@ -148,11 +148,10 @@ end subroutine grid_thermal_spectral_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief solution for the spectral thermal scheme with internal iterations !> @brief solution for the spectral thermal scheme with internal iterations
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function grid_thermal_spectral_solution(timeinc,timeinc_old) result(solution) function grid_thermal_spectral_solution(timeinc) result(solution)
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution timeinc !< increment in time for current solution
timeinc_old !< increment in time of last increment
integer :: i, j, k, cell integer :: i, j, k, cell
type(tSolutionState) :: solution type(tSolutionState) :: solution
PetscInt :: devNull PetscInt :: devNull
@ -166,7 +165,6 @@ function grid_thermal_spectral_solution(timeinc,timeinc_old) result(solution)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set module wide availabe data ! set module wide availabe data
params%timeinc = timeinc params%timeinc = timeinc
params%timeincOld = timeinc_old
call SNESSolve(thermal_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr) call SNESSolve(thermal_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
call SNESGetConvergedReason(thermal_snes,reason,ierr); CHKERRQ(ierr) call SNESGetConvergedReason(thermal_snes,reason,ierr); CHKERRQ(ierr)

33
src/grid/spectral_utilities.f90
View File

@ -47,15 +47,15 @@ module spectral_utilities
complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:,:), pointer :: vectorField_fourier !< vector field fourier representation for fftw complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:,:), pointer :: vectorField_fourier !< vector field fourier representation for fftw
real(C_DOUBLE), public, dimension(:,:,:), pointer :: scalarField_real !< scalar field real representation for fftw real(C_DOUBLE), public, dimension(:,:,:), pointer :: scalarField_real !< scalar field real representation for fftw
complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:), pointer :: scalarField_fourier !< scalar field fourier representation for fftw complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:), pointer :: scalarField_fourier !< scalar field fourier representation for fftw
complex(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method complex(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method
complex(pReal), private, dimension(:,:,:,:), allocatable :: xi1st !< wave vector field for first derivatives complex(pReal), dimension(:,:,:,:), allocatable :: xi1st !< wave vector field for first derivatives
complex(pReal), private, dimension(:,:,:,:), allocatable :: xi2nd !< wave vector field for second derivatives complex(pReal), dimension(:,:,:,:), allocatable :: xi2nd !< wave vector field for second derivatives
real(pReal), private, dimension(3,3,3,3) :: C_ref !< mechanic reference stiffness real(pReal), dimension(3,3,3,3) :: C_ref !< mechanic reference stiffness
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! plans for FFTW ! plans for FFTW
type(C_PTR), private :: & type(C_PTR) :: &
planTensorForth, & !< FFTW MPI plan P(x) to P(k) planTensorForth, & !< FFTW MPI plan P(x) to P(k)
planTensorBack, & !< FFTW MPI plan F(k) to F(x) planTensorBack, & !< FFTW MPI plan F(k) to F(x)
planVectorForth, & !< FFTW MPI plan v(x) to v(k) planVectorForth, & !< FFTW MPI plan v(x) to v(k)
@ -65,7 +65,7 @@ module spectral_utilities
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! variables controlling debugging ! variables controlling debugging
logical, private :: & logical :: &
debugGeneral, & !< general debugging of spectral solver debugGeneral, & !< general debugging of spectral solver
debugRotation, & !< also printing out results in lab frame debugRotation, & !< also printing out results in lab frame
debugPETSc !< use some in debug defined options for more verbose PETSc solution debugPETSc !< use some in debug defined options for more verbose PETSc solution
@ -82,10 +82,9 @@ module spectral_utilities
end type tSolutionState end type tSolutionState
type, public :: tBoundaryCondition !< set of parameters defining a boundary condition type, public :: tBoundaryCondition !< set of parameters defining a boundary condition
real(pReal), dimension(3,3) :: values = 0.0_pReal, & real(pReal), dimension(3,3) :: values = 0.0_pReal
maskFloat = 0.0_pReal logical, dimension(3,3) :: mask = .false.
logical, dimension(3,3) :: maskLogical = .false. character(len=pStringLen) :: myType = 'None'
character(len=pStringLen) :: myType = 'None'
end type tBoundaryCondition end type tBoundaryCondition
type, public :: tLoadCase type, public :: tLoadCase
@ -101,21 +100,21 @@ module spectral_utilities
integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:) integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
end type tLoadCase end type tLoadCase
type, public :: tSolutionParams !< @todo use here the type definition for a full loadcase type, public :: tSolutionParams
real(pReal), dimension(3,3) :: stress_mask, stress_BC real(pReal), dimension(3,3) :: stress_BC
logical, dimension(3,3) :: stress_mask
type(rotation) :: rotation_BC type(rotation) :: rotation_BC
real(pReal) :: timeinc real(pReal) :: timeinc, timeincOld
real(pReal) :: timeincOld
end type tSolutionParams end type tSolutionParams
type, private :: tNumerics type :: tNumerics
integer :: & integer :: &
divergence_correction !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints] divergence_correction !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints]
logical :: & logical :: &
memory_efficient !< calculate gamma operator on the fly memory_efficient !< calculate gamma operator on the fly
end type tNumerics end type tNumerics
type(tNumerics), private :: num ! numerics parameters. Better name? type(tNumerics) :: num ! numerics parameters. Better name?
enum, bind(c); enumerator :: & enum, bind(c); enumerator :: &
DERIVATIVE_CONTINUOUS_ID, & DERIVATIVE_CONTINUOUS_ID, &
@ -827,7 +826,7 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
materialpoint_F = reshape(F,[3,3,1,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field materialpoint_F = reshape(F,[3,3,1,product(grid(1:2))*grid3]) ! set materialpoint target F to estimated field
call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field call materialpoint_stressAndItsTangent(timeinc) ! calculate P field
P = reshape(materialpoint_P, [3,3,grid(1),grid(2),grid3]) P = reshape(materialpoint_P, [3,3,grid(1),grid(2),grid3])
P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt ! average of P P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt ! average of P

115
src/homogenization.f90
View File

@ -204,17 +204,14 @@ end subroutine homogenization_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief parallelized calculation of stress and corresponding tangent at material points !> @brief parallelized calculation of stress and corresponding tangent at material points
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine materialpoint_stressAndItsTangent(updateJaco,dt) subroutine materialpoint_stressAndItsTangent(dt)
real(pReal), intent(in) :: dt !< time increment real(pReal), intent(in) :: dt !< time increment
logical, intent(in) :: updateJaco !< initiating Jacobian update
integer :: & integer :: &
NiterationHomog, & NiterationHomog, &
NiterationMPstate, & NiterationMPstate, &
g, & !< grain number
i, & !< integration point number i, & !< integration point number
e, & !< element number e, & !< element number
mySource, &
myNgrains myNgrains
real(pReal), dimension(discretization_nIP,discretization_nElem) :: & real(pReal), dimension(discretization_nIP,discretization_nElem) :: &
subFrac, & subFrac, &
@ -225,40 +222,13 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
logical, dimension(2,discretization_nIP,discretization_nElem) :: & logical, dimension(2,discretization_nIP,discretization_nElem) :: &
doneAndHappy doneAndHappy
#ifdef DEBUG
if (debugHomog%basic) then
print'(/a,i5,1x,i2)', ' << HOMOG >> Material Point start at el ip ', debugHomog%element, debugHomog%ip
print'(a,/,3(12x,3(f14.9,1x)/))', ' << HOMOG >> F0', &
transpose(materialpoint_F0(1:3,1:3,debugHomog%ip,debugHomog%element))
print'(a,/,3(12x,3(f14.9,1x)/))', ' << HOMOG >> F', &
transpose(materialpoint_F(1:3,1:3,debugHomog%ip,debugHomog%element))
endif
#endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! initialize restoration points ! initialize restoration points
do e = FEsolving_execElem(1),FEsolving_execElem(2) do e = FEsolving_execElem(1),FEsolving_execElem(2)
myNgrains = homogenization_Ngrains(material_homogenizationAt(e))
do i = FEsolving_execIP(1),FEsolving_execIP(2); do i = FEsolving_execIP(1),FEsolving_execIP(2);
do g = 1,myNgrains
plasticState (material_phaseAt(g,e))%partionedState0(:,material_phasememberAt(g,i,e)) = & call crystallite_initializeRestorationPoints(i,e)
plasticState (material_phaseAt(g,e))%state0( :,material_phasememberAt(g,i,e))
do mySource = 1, phase_Nsources(material_phaseAt(g,e))
sourceState(material_phaseAt(g,e))%p(mySource)%partionedState0(:,material_phasememberAt(g,i,e)) = &
sourceState(material_phaseAt(g,e))%p(mySource)%state0( :,material_phasememberAt(g,i,e))
enddo
crystallite_partionedFp0(1:3,1:3,g,i,e) = crystallite_Fp0(1:3,1:3,g,i,e)
crystallite_partionedLp0(1:3,1:3,g,i,e) = crystallite_Lp0(1:3,1:3,g,i,e)
crystallite_partionedFi0(1:3,1:3,g,i,e) = crystallite_Fi0(1:3,1:3,g,i,e)
crystallite_partionedLi0(1:3,1:3,g,i,e) = crystallite_Li0(1:3,1:3,g,i,e)
crystallite_partionedF0(1:3,1:3,g,i,e) = crystallite_F0(1:3,1:3,g,i,e)
crystallite_partionedS0(1:3,1:3,g,i,e) = crystallite_S0(1:3,1:3,g,i,e)
enddo
subFrac(i,e) = 0.0_pReal subFrac(i,e) = 0.0_pReal
converged(i,e) = .false. ! pretend failed step ... converged(i,e) = .false. ! pretend failed step ...
@ -285,44 +255,19 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
any(subStep(FEsolving_execIP(1):FEsolving_execIP(2),& any(subStep(FEsolving_execIP(1):FEsolving_execIP(2),&
FEsolving_execElem(1):FEsolving_execElem(2)) > num%subStepMinHomog)) FEsolving_execElem(1):FEsolving_execElem(2)) > num%subStepMinHomog))
!$OMP PARALLEL DO PRIVATE(myNgrains) !$OMP PARALLEL DO
elementLooping1: do e = FEsolving_execElem(1),FEsolving_execElem(2) elementLooping1: do e = FEsolving_execElem(1),FEsolving_execElem(2)
myNgrains = homogenization_Ngrains(material_homogenizationAt(e)) myNgrains = homogenization_Ngrains(material_homogenizationAt(e))
IpLooping1: do i = FEsolving_execIP(1),FEsolving_execIP(2) IpLooping1: do i = FEsolving_execIP(1),FEsolving_execIP(2)
if (converged(i,e)) then if (converged(i,e)) then
#ifdef DEBUG
if (debugHomog%extensive .and. ((e == debugHomog%element .and. i == debugHomog%ip) &
.or. .not. debugHomog%selective)) then
print'(a,f12.8,a,f12.8,a,i8,1x,i2/)', ' << HOMOG >> winding forward from ', &
subFrac(i,e), ' to current subFrac ', &
subFrac(i,e)+subStep(i,e),' in materialpoint_stressAndItsTangent at el ip ',e,i
endif
#endif
!---------------------------------------------------------------------------------------------------
! calculate new subStep and new subFrac
subFrac(i,e) = subFrac(i,e) + subStep(i,e) subFrac(i,e) = subFrac(i,e) + subStep(i,e)
subStep(i,e) = min(1.0_pReal-subFrac(i,e),num%stepIncreaseHomog*subStep(i,e)) ! introduce flexibility for step increase/acceleration subStep(i,e) = min(1.0_pReal-subFrac(i,e),num%stepIncreaseHomog*subStep(i,e)) ! introduce flexibility for step increase/acceleration
steppingNeeded: if (subStep(i,e) > num%subStepMinHomog) then steppingNeeded: if (subStep(i,e) > num%subStepMinHomog) then
! wind forward grain starting point ! wind forward grain starting point
crystallite_partionedF0 (1:3,1:3,1:myNgrains,i,e) = crystallite_partionedF(1:3,1:3,1:myNgrains,i,e) call crystallite_windForward(i,e)
crystallite_partionedFp0(1:3,1:3,1:myNgrains,i,e) = crystallite_Fp (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedLp0(1:3,1:3,1:myNgrains,i,e) = crystallite_Lp (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedFi0(1:3,1:3,1:myNgrains,i,e) = crystallite_Fi (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedLi0(1:3,1:3,1:myNgrains,i,e) = crystallite_Li (1:3,1:3,1:myNgrains,i,e)
crystallite_partionedS0 (1:3,1:3,1:myNgrains,i,e) = crystallite_S (1:3,1:3,1:myNgrains,i,e)
do g = 1,myNgrains
plasticState (material_phaseAt(g,e))%partionedState0(:,material_phasememberAt(g,i,e)) = &
plasticState (material_phaseAt(g,e))%state (:,material_phasememberAt(g,i,e))
do mySource = 1, phase_Nsources(material_phaseAt(g,e))
sourceState(material_phaseAt(g,e))%p(mySource)%partionedState0(:,material_phasememberAt(g,i,e)) = &
sourceState(material_phaseAt(g,e))%p(mySource)%state (:,material_phasememberAt(g,i,e))
enddo
enddo
if(homogState(material_homogenizationAt(e))%sizeState > 0) & if(homogState(material_homogenizationAt(e))%sizeState > 0) &
homogState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e)) = & homogState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e)) = &
@ -347,32 +292,8 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
else ! cutback makes sense else ! cutback makes sense
subStep(i,e) = num%subStepSizeHomog * subStep(i,e) ! crystallite had severe trouble, so do a significant cutback subStep(i,e) = num%subStepSizeHomog * subStep(i,e) ! crystallite had severe trouble, so do a significant cutback
#ifdef DEBUG call crystallite_restore(i,e,subStep(i,e) < 1.0_pReal)
if (debugHomog%extensive .and. ((e == debugHomog%element .and. i == debugHomog%ip) &
.or. .not. debugHomog%selective)) then
print'(a,f12.8,a,i8,1x,i2/)', &
'<< HOMOG >> cutback step in materialpoint_stressAndItsTangent with new subStep: ',&
subStep(i,e),' at el ip',e,i
endif
#endif
!--------------------------------------------------------------------------------------------------
! restore
if (subStep(i,e) < 1.0_pReal) then ! protect against fake cutback from \Delta t = 2 to 1. Maybe that "trick" is not necessary anymore at all? I.e. start with \Delta t = 1
crystallite_Lp(1:3,1:3,1:myNgrains,i,e) = crystallite_partionedLp0(1:3,1:3,1:myNgrains,i,e)
crystallite_Li(1:3,1:3,1:myNgrains,i,e) = crystallite_partionedLi0(1:3,1:3,1:myNgrains,i,e)
endif ! maybe protecting everything from overwriting (not only L) makes even more sense
crystallite_Fp(1:3,1:3,1:myNgrains,i,e) = crystallite_partionedFp0(1:3,1:3,1:myNgrains,i,e)
crystallite_Fi(1:3,1:3,1:myNgrains,i,e) = crystallite_partionedFi0(1:3,1:3,1:myNgrains,i,e)
crystallite_S (1:3,1:3,1:myNgrains,i,e) = crystallite_partionedS0 (1:3,1:3,1:myNgrains,i,e)
do g = 1, myNgrains
plasticState (material_phaseAt(g,e))%state( :,material_phasememberAt(g,i,e)) = &
plasticState (material_phaseAt(g,e))%partionedState0(:,material_phasememberAt(g,i,e))
do mySource = 1, phase_Nsources(material_phaseAt(g,e))
sourceState(material_phaseAt(g,e))%p(mySource)%state( :,material_phasememberAt(g,i,e)) = &
sourceState(material_phaseAt(g,e))%p(mySource)%partionedState0(:,material_phasememberAt(g,i,e))
enddo
enddo
if(homogState(material_homogenizationAt(e))%sizeState > 0) & if(homogState(material_homogenizationAt(e))%sizeState > 0) &
homogState(material_homogenizationAt(e))%State( :,material_homogenizationMemberAt(i,e)) = & homogState(material_homogenizationAt(e))%State( :,material_homogenizationMemberAt(i,e)) = &
homogState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e)) homogState(material_homogenizationAt(e))%subState0(:,material_homogenizationMemberAt(i,e))
@ -453,8 +374,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
enddo cutBackLooping enddo cutBackLooping
if(updateJaco) call crystallite_stressTangent
if (.not. terminallyIll ) then if (.not. terminallyIll ) then
call crystallite_orientations() ! calculate crystal orientations call crystallite_orientations() ! calculate crystal orientations
!$OMP PARALLEL DO !$OMP PARALLEL DO
@ -516,11 +435,16 @@ function updateState(subdt,subF,ip,el)
integer, intent(in) :: & integer, intent(in) :: &
ip, & !< integration point ip, & !< integration point
el !< element number el !< element number
integer :: c
logical, dimension(2) :: updateState logical, dimension(2) :: updateState
real(pReal) :: dPdFs(3,3,3,3,homogenization_Ngrains(material_homogenizationAt(el)))
updateState = .true. updateState = .true.
chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el))) chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
case (HOMOGENIZATION_RGC_ID) chosenHomogenization case (HOMOGENIZATION_RGC_ID) chosenHomogenization
do c=1,homogenization_Ngrains(material_homogenizationAt(el))
dPdFs(:,:,:,:,c) = crystallite_stressTangent(c,ip,el)
enddo
updateState = & updateState = &
updateState .and. & updateState .and. &
mech_RGC_updateState(crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), & mech_RGC_updateState(crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
@ -528,7 +452,7 @@ function updateState(subdt,subF,ip,el)
crystallite_partionedF0(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el),& crystallite_partionedF0(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el),&
subF,& subF,&
subdt, & subdt, &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), & dPdFs, &
ip, & ip, &
el) el)
end select chosenHomogenization end select chosenHomogenization
@ -562,26 +486,35 @@ subroutine averageStressAndItsTangent(ip,el)
integer, intent(in) :: & integer, intent(in) :: &
ip, & !< integration point ip, & !< integration point
el !< element number el !< element number
integer :: c
real(pReal) :: dPdFs(3,3,3,3,homogenization_Ngrains(material_homogenizationAt(el)))
chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el))) chosenHomogenization: select case(homogenization_type(material_homogenizationAt(el)))
case (HOMOGENIZATION_NONE_ID) chosenHomogenization case (HOMOGENIZATION_NONE_ID) chosenHomogenization
materialpoint_P(1:3,1:3,ip,el) = crystallite_P(1:3,1:3,1,ip,el) materialpoint_P(1:3,1:3,ip,el) = crystallite_P(1:3,1:3,1,ip,el)
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el) = crystallite_dPdF(1:3,1:3,1:3,1:3,1,ip,el) materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el) = crystallite_stressTangent(1,ip,el)
case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
do c = 1, homogenization_Ngrains(material_homogenizationAt(el))
dPdFs(:,:,:,:,c) = crystallite_stressTangent(c,ip,el)
enddo
call mech_isostrain_averageStressAndItsTangent(& call mech_isostrain_averageStressAndItsTangent(&
materialpoint_P(1:3,1:3,ip,el), & materialpoint_P(1:3,1:3,ip,el), &
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),& materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),&
crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), & crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), & dPdFs, &
homogenization_typeInstance(material_homogenizationAt(el))) homogenization_typeInstance(material_homogenizationAt(el)))
case (HOMOGENIZATION_RGC_ID) chosenHomogenization case (HOMOGENIZATION_RGC_ID) chosenHomogenization
do c = 1, homogenization_Ngrains(material_homogenizationAt(el))
dPdFs(:,:,:,:,c) = crystallite_stressTangent(c,ip,el)
enddo
call mech_RGC_averageStressAndItsTangent(& call mech_RGC_averageStressAndItsTangent(&
materialpoint_P(1:3,1:3,ip,el), & materialpoint_P(1:3,1:3,ip,el), &
materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),& materialpoint_dPdF(1:3,1:3,1:3,1:3,ip,el),&
crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), & crystallite_P(1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), &
crystallite_dPdF(1:3,1:3,1:3,1:3,1:homogenization_Ngrains(material_homogenizationAt(el)),ip,el), & dPdFs, &
homogenization_typeInstance(material_homogenizationAt(el))) homogenization_typeInstance(material_homogenizationAt(el)))
end select chosenHomogenization end select chosenHomogenization

88
src/homogenization_mech_RGC.f90
View File

@ -4,20 +4,20 @@
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Relaxed grain cluster (RGC) homogenization scheme !> @brief Relaxed grain cluster (RGC) homogenization scheme
!> Nconstituents is defined as p x q x r (cluster) !> N_constituents is defined as p x q x r (cluster)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
submodule(homogenization) homogenization_mech_RGC submodule(homogenization) homogenization_mech_RGC
use rotations use rotations
type :: tParameters type :: tParameters
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
Nconstituents N_constituents
real(pReal) :: & real(pReal) :: &
xiAlpha, & xi_alpha, &
ciAlpha c_Alpha
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
dAlpha, & D_alpha, &
angles a_g
integer :: & integer :: &
of_debug = 0 of_debug = 0
character(len=pStringLen), allocatable, dimension(:) :: & character(len=pStringLen), allocatable, dimension(:) :: &
@ -163,20 +163,20 @@ module subroutine mech_RGC_init(num_homogMech)
prm%output = homogMech%get_asStrings('output',defaultVal=emptyStringArray) prm%output = homogMech%get_asStrings('output',defaultVal=emptyStringArray)
#endif #endif
prm%Nconstituents = homogMech%get_asInts('cluster_size',requiredSize=3) prm%N_constituents = homogMech%get_asInts('cluster_size',requiredSize=3)
if (homogenization_Ngrains(h) /= product(prm%Nconstituents)) & if (homogenization_Ngrains(h) /= product(prm%N_constituents)) &
call IO_error(211,ext_msg='clustersize (mech_rgc)') call IO_error(211,ext_msg='clustersize (mech_rgc)')
prm%xiAlpha = homogMech%get_asFloat('xi_alpha') prm%xi_alpha = homogMech%get_asFloat('xi_alpha')
prm%ciAlpha = homogMech%get_asFloat('c_alpha') prm%c_alpha = homogMech%get_asFloat('c_alpha')
prm%dAlpha = homogMech%get_asFloats('D_alpha', requiredSize=3) prm%D_alpha = homogMech%get_asFloats('D_alpha', requiredSize=3)
prm%angles = homogMech%get_asFloats('a_g', requiredSize=3) prm%a_g = homogMech%get_asFloats('a_g', requiredSize=3)
NofMyHomog = count(material_homogenizationAt == h) NofMyHomog = count(material_homogenizationAt == h)
nIntFaceTot = 3*( (prm%Nconstituents(1)-1)*prm%Nconstituents(2)*prm%Nconstituents(3) & nIntFaceTot = 3*( (prm%N_constituents(1)-1)*prm%N_constituents(2)*prm%N_constituents(3) &
+ prm%Nconstituents(1)*(prm%Nconstituents(2)-1)*prm%Nconstituents(3) & + prm%N_constituents(1)*(prm%N_constituents(2)-1)*prm%N_constituents(3) &
+ prm%Nconstituents(1)*prm%Nconstituents(2)*(prm%Nconstituents(3)-1)) + prm%N_constituents(1)*prm%N_constituents(2)*(prm%N_constituents(3)-1))
sizeState = nIntFaceTot & sizeState = nIntFaceTot &
+ size(['avg constitutive work ','average penalty energy']) + size(['avg constitutive work ','average penalty energy'])
@ -197,8 +197,8 @@ module subroutine mech_RGC_init(num_homogMech)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! assigning cluster orientations ! assigning cluster orientations
dependentState(homogenization_typeInstance(h))%orientation = spread(eu2om(prm%angles*inRad),3,NofMyHomog) dependentState(homogenization_typeInstance(h))%orientation = spread(eu2om(prm%a_g*inRad),3,NofMyHomog)
!dst%orientation = spread(eu2om(prm%angles*inRad),3,NofMyHomog) ifort version 18.0.1 crashes (for whatever reason) !dst%orientation = spread(eu2om(prm%a_g*inRad),3,NofMyHomog) ifort version 18.0.1 crashes (for whatever reason)
end associate end associate
@ -229,8 +229,8 @@ module subroutine mech_RGC_partitionDeformation(F,avgF,instance,of)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! compute the deformation gradient of individual grains due to relaxations ! compute the deformation gradient of individual grains due to relaxations
F = 0.0_pReal F = 0.0_pReal
do iGrain = 1,product(prm%Nconstituents) do iGrain = 1,product(prm%N_constituents)
iGrain3 = grain1to3(iGrain,prm%Nconstituents) iGrain3 = grain1to3(iGrain,prm%N_constituents)
do iFace = 1,6 do iFace = 1,6
intFace = getInterface(iFace,iGrain3) ! identifying 6 interfaces of each grain intFace = getInterface(iFace,iGrain3) ! identifying 6 interfaces of each grain
aVect = relaxationVector(intFace,instance,of) ! get the relaxation vectors for each interface from global relaxation vector array aVect = relaxationVector(intFace,instance,of) ! get the relaxation vectors for each interface from global relaxation vector array
@ -290,7 +290,7 @@ module procedure mech_RGC_updateState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! get the dimension of the cluster (grains and interfaces) ! get the dimension of the cluster (grains and interfaces)
nGDim = prm%Nconstituents nGDim = prm%N_constituents
nGrain = product(nGDim) nGrain = product(nGDim)
nIntFaceTot = (nGDim(1)-1)*nGDim(2)*nGDim(3) & nIntFaceTot = (nGDim(1)-1)*nGDim(2)*nGDim(3) &
+ nGDim(1)*(nGDim(2)-1)*nGDim(3) & + nGDim(1)*(nGDim(2)-1)*nGDim(3) &
@ -324,12 +324,12 @@ module procedure mech_RGC_updateState
!------------------------------------------------------------------------------------------------ !------------------------------------------------------------------------------------------------
! computing the residual stress from the balance of traction at all (interior) interfaces ! computing the residual stress from the balance of traction at all (interior) interfaces
do iNum = 1,nIntFaceTot do iNum = 1,nIntFaceTot
faceID = interface1to4(iNum,param(instance)%Nconstituents) ! identifying the interface ID in local coordinate system (4-dimensional index) faceID = interface1to4(iNum,param(instance)%N_constituents) ! identifying the interface ID in local coordinate system (4-dimensional index)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! identify the left/bottom/back grain (-|N) ! identify the left/bottom/back grain (-|N)
iGr3N = faceID(2:4) ! identifying the grain ID in local coordinate system (3-dimensional index) iGr3N = faceID(2:4) ! identifying the grain ID in local coordinate system (3-dimensional index)
iGrN = grain3to1(iGr3N,param(instance)%Nconstituents) ! translate the local grain ID into global coordinate system (1-dimensional index) iGrN = grain3to1(iGr3N,param(instance)%N_constituents) ! translate the local grain ID into global coordinate system (1-dimensional index)
intFaceN = getInterface(2*faceID(1),iGr3N) intFaceN = getInterface(2*faceID(1),iGr3N)
normN = interfaceNormal(intFaceN,instance,of) normN = interfaceNormal(intFaceN,instance,of)
@ -337,7 +337,7 @@ module procedure mech_RGC_updateState
! identify the right/up/front grain (+|P) ! identify the right/up/front grain (+|P)
iGr3P = iGr3N iGr3P = iGr3N
iGr3P(faceID(1)) = iGr3N(faceID(1))+1 ! identifying the grain ID in local coordinate system (3-dimensional index) iGr3P(faceID(1)) = iGr3N(faceID(1))+1 ! identifying the grain ID in local coordinate system (3-dimensional index)
iGrP = grain3to1(iGr3P,param(instance)%Nconstituents) ! translate the local grain ID into global coordinate system (1-dimensional index) iGrP = grain3to1(iGr3P,param(instance)%N_constituents) ! translate the local grain ID into global coordinate system (1-dimensional index)
intFaceP = getInterface(2*faceID(1)-1,iGr3P) intFaceP = getInterface(2*faceID(1)-1,iGr3P)
normP = interfaceNormal(intFaceP,instance,of) normP = interfaceNormal(intFaceP,instance,of)
@ -393,7 +393,7 @@ module procedure mech_RGC_updateState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! compute/update the state for postResult, i.e., all energy densities computed by time-integration ! compute/update the state for postResult, i.e., all energy densities computed by time-integration
do iGrain = 1,product(prm%Nconstituents) do iGrain = 1,product(prm%N_constituents)
do i = 1,3;do j = 1,3 do i = 1,3;do j = 1,3
stt%work(of) = stt%work(of) & stt%work(of) = stt%work(of) &
+ P(i,j,iGrain)*(F(i,j,iGrain) - F0(i,j,iGrain))/real(nGrain,pReal) + P(i,j,iGrain)*(F(i,j,iGrain) - F0(i,j,iGrain))/real(nGrain,pReal)
@ -450,18 +450,18 @@ module procedure mech_RGC_updateState
! ... of the constitutive stress tangent, assembled from dPdF or material constitutive model "smatrix" ! ... of the constitutive stress tangent, assembled from dPdF or material constitutive model "smatrix"
allocate(smatrix(3*nIntFaceTot,3*nIntFaceTot), source=0.0_pReal) allocate(smatrix(3*nIntFaceTot,3*nIntFaceTot), source=0.0_pReal)
do iNum = 1,nIntFaceTot do iNum = 1,nIntFaceTot
faceID = interface1to4(iNum,param(instance)%Nconstituents) ! assembling of local dPdF into global Jacobian matrix faceID = interface1to4(iNum,param(instance)%N_constituents) ! assembling of local dPdF into global Jacobian matrix
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! identify the left/bottom/back grain (-|N) ! identify the left/bottom/back grain (-|N)
iGr3N = faceID(2:4) ! identifying the grain ID in local coordinate sytem iGr3N = faceID(2:4) ! identifying the grain ID in local coordinate sytem
iGrN = grain3to1(iGr3N,param(instance)%Nconstituents) ! translate into global grain ID iGrN = grain3to1(iGr3N,param(instance)%N_constituents) ! translate into global grain ID
intFaceN = getInterface(2*faceID(1),iGr3N) ! identifying the connecting interface in local coordinate system intFaceN = getInterface(2*faceID(1),iGr3N) ! identifying the connecting interface in local coordinate system
normN = interfaceNormal(intFaceN,instance,of) normN = interfaceNormal(intFaceN,instance,of)
do iFace = 1,6 do iFace = 1,6
intFaceN = getInterface(iFace,iGr3N) ! identifying all interfaces that influence relaxation of the above interface intFaceN = getInterface(iFace,iGr3N) ! identifying all interfaces that influence relaxation of the above interface
mornN = interfaceNormal(intFaceN,instance,of) mornN = interfaceNormal(intFaceN,instance,of)
iMun = interface4to1(intFaceN,param(instance)%Nconstituents) ! translate the interfaces ID into local 4-dimensional index iMun = interface4to1(intFaceN,param(instance)%N_constituents) ! translate the interfaces ID into local 4-dimensional index
if (iMun > 0) then ! get the corresponding tangent if (iMun > 0) then ! get the corresponding tangent
do i=1,3; do j=1,3; do k=1,3; do l=1,3 do i=1,3; do j=1,3; do k=1,3; do l=1,3
smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) & smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) &
@ -476,13 +476,13 @@ module procedure mech_RGC_updateState
! identify the right/up/front grain (+|P) ! identify the right/up/front grain (+|P)
iGr3P = iGr3N iGr3P = iGr3N
iGr3P(faceID(1)) = iGr3N(faceID(1))+1 ! identifying the grain ID in local coordinate sytem iGr3P(faceID(1)) = iGr3N(faceID(1))+1 ! identifying the grain ID in local coordinate sytem
iGrP = grain3to1(iGr3P,param(instance)%Nconstituents) ! translate into global grain ID iGrP = grain3to1(iGr3P,param(instance)%N_constituents) ! translate into global grain ID
intFaceP = getInterface(2*faceID(1)-1,iGr3P) ! identifying the connecting interface in local coordinate system intFaceP = getInterface(2*faceID(1)-1,iGr3P) ! identifying the connecting interface in local coordinate system
normP = interfaceNormal(intFaceP,instance,of) normP = interfaceNormal(intFaceP,instance,of)
do iFace = 1,6 do iFace = 1,6
intFaceP = getInterface(iFace,iGr3P) ! identifying all interfaces that influence relaxation of the above interface intFaceP = getInterface(iFace,iGr3P) ! identifying all interfaces that influence relaxation of the above interface
mornP = interfaceNormal(intFaceP,instance,of) mornP = interfaceNormal(intFaceP,instance,of)
iMun = interface4to1(intFaceP,param(instance)%Nconstituents) ! translate the interfaces ID into local 4-dimensional index iMun = interface4to1(intFaceP,param(instance)%N_constituents) ! translate the interfaces ID into local 4-dimensional index
if (iMun > 0) then ! get the corresponding tangent if (iMun > 0) then ! get the corresponding tangent
do i=1,3; do j=1,3; do k=1,3; do l=1,3 do i=1,3; do j=1,3; do k=1,3; do l=1,3
smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) & smatrix(3*(iNum-1)+i,3*(iMun-1)+j) = smatrix(3*(iNum-1)+i,3*(iMun-1)+j) &
@ -522,12 +522,12 @@ module procedure mech_RGC_updateState
! computing the global stress residual array from the perturbed state ! computing the global stress residual array from the perturbed state
p_resid = 0.0_pReal p_resid = 0.0_pReal
do iNum = 1,nIntFaceTot do iNum = 1,nIntFaceTot
faceID = interface1to4(iNum,param(instance)%Nconstituents) ! identifying the interface ID in local coordinate system (4-dimensional index) faceID = interface1to4(iNum,param(instance)%N_constituents) ! identifying the interface ID in local coordinate system (4-dimensional index)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! identify the left/bottom/back grain (-|N) ! identify the left/bottom/back grain (-|N)
iGr3N = faceID(2:4) ! identify the grain ID in local coordinate system (3-dimensional index) iGr3N = faceID(2:4) ! identify the grain ID in local coordinate system (3-dimensional index)
iGrN = grain3to1(iGr3N,param(instance)%Nconstituents) ! translate the local grain ID into global coordinate system (1-dimensional index) iGrN = grain3to1(iGr3N,param(instance)%N_constituents) ! translate the local grain ID into global coordinate system (1-dimensional index)
intFaceN = getInterface(2*faceID(1),iGr3N) ! identify the interface ID of the grain intFaceN = getInterface(2*faceID(1),iGr3N) ! identify the interface ID of the grain
normN = interfaceNormal(intFaceN,instance,of) normN = interfaceNormal(intFaceN,instance,of)
@ -535,7 +535,7 @@ module procedure mech_RGC_updateState
! identify the right/up/front grain (+|P) ! identify the right/up/front grain (+|P)
iGr3P = iGr3N iGr3P = iGr3N
iGr3P(faceID(1)) = iGr3N(faceID(1))+1 ! identify the grain ID in local coordinate system (3-dimensional index) iGr3P(faceID(1)) = iGr3N(faceID(1))+1 ! identify the grain ID in local coordinate system (3-dimensional index)
iGrP = grain3to1(iGr3P,param(instance)%Nconstituents) ! translate the local grain ID into global coordinate system (1-dimensional index) iGrP = grain3to1(iGr3P,param(instance)%N_constituents) ! translate the local grain ID into global coordinate system (1-dimensional index)
intFaceP = getInterface(2*faceID(1)-1,iGr3P) ! identify the interface ID of the grain intFaceP = getInterface(2*faceID(1)-1,iGr3P) ! identify the interface ID of the grain
normP = interfaceNormal(intFaceP,instance,of) normP = interfaceNormal(intFaceP,instance,of)
@ -664,7 +664,7 @@ module procedure mech_RGC_updateState
real(pReal) :: muGrain,muGNghb,nDefNorm,bgGrain,bgGNghb real(pReal) :: muGrain,muGNghb,nDefNorm,bgGrain,bgGNghb
real(pReal), parameter :: nDefToler = 1.0e-10_pReal real(pReal), parameter :: nDefToler = 1.0e-10_pReal
nGDim = param(instance)%Nconstituents nGDim = param(instance)%N_constituents
rPen = 0.0_pReal rPen = 0.0_pReal
nMis = 0.0_pReal nMis = 0.0_pReal
@ -685,11 +685,11 @@ module procedure mech_RGC_updateState
!----------------------------------------------------------------------------------------------- !-----------------------------------------------------------------------------------------------
! computing the mismatch and penalty stress tensor of all grains ! computing the mismatch and penalty stress tensor of all grains
grainLoop: do iGrain = 1,product(prm%Nconstituents) grainLoop: do iGrain = 1,product(prm%N_constituents)
Gmoduli = equivalentModuli(iGrain,ip,el) Gmoduli = equivalentModuli(iGrain,ip,el)
muGrain = Gmoduli(1) ! collecting the equivalent shear modulus of grain muGrain = Gmoduli(1) ! collecting the equivalent shear modulus of grain
bgGrain = Gmoduli(2) ! and the lengthh of Burgers vector bgGrain = Gmoduli(2) ! and the lengthh of Burgers vector
iGrain3 = grain1to3(iGrain,prm%Nconstituents) ! get the grain ID in local 3-dimensional index (x,y,z)-position iGrain3 = grain1to3(iGrain,prm%N_constituents) ! get the grain ID in local 3-dimensional index (x,y,z)-position
interfaceLoop: do iFace = 1,6 interfaceLoop: do iFace = 1,6
intFace = getInterface(iFace,iGrain3) ! get the 4-dimensional index of the interface in local numbering system of the grain intFace = getInterface(iFace,iGrain3) ! get the 4-dimensional index of the interface in local numbering system of the grain
@ -699,7 +699,7 @@ module procedure mech_RGC_updateState
+ int(real(intFace(1),pReal)/real(abs(intFace(1)),pReal)) + int(real(intFace(1),pReal)/real(abs(intFace(1)),pReal))
where(iGNghb3 < 1) iGNghb3 = nGDim where(iGNghb3 < 1) iGNghb3 = nGDim
where(iGNghb3 >nGDim) iGNghb3 = 1 where(iGNghb3 >nGDim) iGNghb3 = 1
iGNghb = grain3to1(iGNghb3,prm%Nconstituents) ! get the ID of the neighboring grain iGNghb = grain3to1(iGNghb3,prm%N_constituents) ! get the ID of the neighboring grain
Gmoduli = equivalentModuli(iGNghb,ip,el) ! collect the shear modulus and Burgers vector of the neighbor Gmoduli = equivalentModuli(iGNghb,ip,el) ! collect the shear modulus and Burgers vector of the neighbor
muGNghb = Gmoduli(1) muGNghb = Gmoduli(1)
bgGNghb = Gmoduli(2) bgGNghb = Gmoduli(2)
@ -728,9 +728,9 @@ module procedure mech_RGC_updateState
!------------------------------------------------------------------------------------------- !-------------------------------------------------------------------------------------------
! compute the stress penalty of all interfaces ! compute the stress penalty of all interfaces
do i = 1,3; do j = 1,3; do k = 1,3; do l = 1,3 do i = 1,3; do j = 1,3; do k = 1,3; do l = 1,3
rPen(i,j,iGrain) = rPen(i,j,iGrain) + 0.5_pReal*(muGrain*bgGrain + muGNghb*bgGNghb)*prm%xiAlpha & rPen(i,j,iGrain) = rPen(i,j,iGrain) + 0.5_pReal*(muGrain*bgGrain + muGNghb*bgGNghb)*prm%xi_alpha &
*surfCorr(abs(intFace(1)))/prm%dAlpha(abs(intFace(1))) & *surfCorr(abs(intFace(1)))/prm%D_alpha(abs(intFace(1))) &
*cosh(prm%ciAlpha*nDefNorm) & *cosh(prm%c_alpha*nDefNorm) &
*0.5_pReal*nVect(l)*nDef(i,k)/nDefNorm*math_LeviCivita(k,l,j) & *0.5_pReal*nVect(l)*nDef(i,k)/nDefNorm*math_LeviCivita(k,l,j) &
*tanh(nDefNorm/num%xSmoo) *tanh(nDefNorm/num%xSmoo)
enddo; enddo;enddo; enddo enddo; enddo;enddo; enddo
@ -885,8 +885,8 @@ module procedure mech_RGC_updateState
associate(prm => param(instance)) associate(prm => param(instance))
F = 0.0_pReal F = 0.0_pReal
do iGrain = 1,product(prm%Nconstituents) do iGrain = 1,product(prm%N_constituents)
iGrain3 = grain1to3(iGrain,prm%Nconstituents) iGrain3 = grain1to3(iGrain,prm%N_constituents)
do iFace = 1,6 do iFace = 1,6
intFace = getInterface(iFace,iGrain3) intFace = getInterface(iFace,iGrain3)
aVect = relaxationVector(intFace,instance,of) aVect = relaxationVector(intFace,instance,of)
@ -916,8 +916,8 @@ module subroutine mech_RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ins
real(pReal), dimension (:,:,:,:,:), intent(in) :: dPdF !< partitioned stiffnesses real(pReal), dimension (:,:,:,:,:), intent(in) :: dPdF !< partitioned stiffnesses
integer, intent(in) :: instance integer, intent(in) :: instance
avgP = sum(P,3) /real(product(param(instance)%Nconstituents),pReal) avgP = sum(P,3) /real(product(param(instance)%N_constituents),pReal)
dAvgPdAvgF = sum(dPdF,5)/real(product(param(instance)%Nconstituents),pReal) dAvgPdAvgF = sum(dPdF,5)/real(product(param(instance)%N_constituents),pReal)
end subroutine mech_RGC_averageStressAndItsTangent end subroutine mech_RGC_averageStressAndItsTangent
@ -975,7 +975,7 @@ pure function relaxationVector(intFace,instance,of)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! collect the interface relaxation vector from the global state array ! collect the interface relaxation vector from the global state array
iNum = interface4to1(intFace,param(instance)%Nconstituents) ! identify the position of the interface in global state array iNum = interface4to1(intFace,param(instance)%N_constituents) ! identify the position of the interface in global state array
if (iNum > 0) then if (iNum > 0) then
relaxationVector = state(instance)%relaxationVector((3*iNum-2):(3*iNum),of) relaxationVector = state(instance)%relaxationVector((3*iNum-2):(3*iNum),of)
else else

8
src/homogenization_mech_isostrain.f90
View File

@ -13,7 +13,7 @@ submodule(homogenization) homogenization_mech_isostrain
type :: tParameters !< container type for internal constitutive parameters type :: tParameters !< container type for internal constitutive parameters
integer :: & integer :: &
Nconstituents N_constituents
integer(kind(average_ID)) :: & integer(kind(average_ID)) :: &
mapping mapping
end type end type
@ -51,7 +51,7 @@ module subroutine mech_isostrain_init
homogMech => homog%get('mech') homogMech => homog%get('mech')
associate(prm => param(homogenization_typeInstance(h))) associate(prm => param(homogenization_typeInstance(h)))
prm%Nconstituents = homogMech%get_asInt('N_constituents') prm%N_constituents = homogMech%get_asInt('N_constituents')
select case(homogMech%get_asString('mapping',defaultVal = 'sum')) select case(homogMech%get_asString('mapping',defaultVal = 'sum'))
case ('sum') case ('sum')
prm%mapping = parallel_ID prm%mapping = parallel_ID
@ -107,8 +107,8 @@ module subroutine mech_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dP
avgP = sum(P,3) avgP = sum(P,3)
dAvgPdAvgF = sum(dPdF,5) dAvgPdAvgF = sum(dPdF,5)
case (average_ID) case (average_ID)
avgP = sum(P,3) /real(prm%Nconstituents,pReal) avgP = sum(P,3) /real(prm%N_constituents,pReal)
dAvgPdAvgF = sum(dPdF,5)/real(prm%Nconstituents,pReal) dAvgPdAvgF = sum(dPdF,5)/real(prm%N_constituents,pReal)
end select end select
end associate end associate

34
src/kinematics_cleavage_opening.f90
View File

@ -12,10 +12,10 @@ submodule(constitutive:constitutive_damage) kinematics_cleavage_opening
integer :: & integer :: &
sum_N_cl !< total number of cleavage planes sum_N_cl !< total number of cleavage planes
real(pReal) :: & real(pReal) :: &
sdot0, & !< opening rate of cleavage planes dot_o, & !< opening rate of cleavage planes
n !< damage rate sensitivity q !< damage rate sensitivity
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
critLoad g_crit
real(pReal), dimension(:,:,:,:), allocatable :: & real(pReal), dimension(:,:,:,:), allocatable :: &
cleavage_systems cleavage_systems
end type tParameters end type tParameters
@ -70,21 +70,21 @@ module function kinematics_cleavage_opening_init(kinematics_length) result(myKin
N_cl = kinematic_type%get_asInts('N_cl') N_cl = kinematic_type%get_asInts('N_cl')
prm%sum_N_cl = sum(abs(N_cl)) prm%sum_N_cl = sum(abs(N_cl))
prm%n = kinematic_type%get_asFloat('q') prm%q = kinematic_type%get_asFloat('q')
prm%sdot0 = kinematic_type%get_asFloat('dot_o') prm%dot_o = kinematic_type%get_asFloat('dot_o')
prm%critLoad = kinematic_type%get_asFloats('g_crit',requiredSize=size(N_cl)) prm%g_crit = kinematic_type%get_asFloats('g_crit',requiredSize=size(N_cl))
prm%cleavage_systems = lattice_SchmidMatrix_cleavage(N_cl,phase%get_asString('lattice'),& prm%cleavage_systems = lattice_SchmidMatrix_cleavage(N_cl,phase%get_asString('lattice'),&
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
! expand: family => system ! expand: family => system
prm%critLoad = math_expand(prm%critLoad,N_cl) prm%g_crit = math_expand(prm%g_crit,N_cl)
! sanity checks ! sanity checks
if (prm%n <= 0.0_pReal) extmsg = trim(extmsg)//' q' if (prm%q <= 0.0_pReal) extmsg = trim(extmsg)//' q'
if (prm%sdot0 <= 0.0_pReal) extmsg = trim(extmsg)//' dot_o' if (prm%dot_o <= 0.0_pReal) extmsg = trim(extmsg)//' dot_o'
if (any(prm%critLoad < 0.0_pReal)) extmsg = trim(extmsg)//' g_crit' if (any(prm%g_crit < 0.0_pReal)) extmsg = trim(extmsg)//' g_crit'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range ! exit if any parameter is out of range
@ -128,13 +128,13 @@ module subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S,
dLd_dTstar = 0.0_pReal dLd_dTstar = 0.0_pReal
associate(prm => param(kinematics_cleavage_opening_instance(material_phaseAt(ipc,el)))) associate(prm => param(kinematics_cleavage_opening_instance(material_phaseAt(ipc,el))))
do i = 1,prm%sum_N_cl do i = 1,prm%sum_N_cl
traction_crit = prm%critLoad(i)* damage(homog)%p(damageOffset)**2.0_pReal traction_crit = prm%g_crit(i)* damage(homog)%p(damageOffset)**2.0_pReal
traction_d = math_tensordot(S,prm%cleavage_systems(1:3,1:3,1,i)) traction_d = math_tensordot(S,prm%cleavage_systems(1:3,1:3,1,i))
if (abs(traction_d) > traction_crit + tol_math_check) then if (abs(traction_d) > traction_crit + tol_math_check) then
udotd = sign(1.0_pReal,traction_d)* prm%sdot0 * ((abs(traction_d) - traction_crit)/traction_crit)**prm%n udotd = sign(1.0_pReal,traction_d)* prm%dot_o * ((abs(traction_d) - traction_crit)/traction_crit)**prm%q
Ld = Ld + udotd*prm%cleavage_systems(1:3,1:3,1,i) Ld = Ld + udotd*prm%cleavage_systems(1:3,1:3,1,i)
dudotd_dt = sign(1.0_pReal,traction_d)*udotd*prm%n / (abs(traction_d) - traction_crit) dudotd_dt = sign(1.0_pReal,traction_d)*udotd*prm%q / (abs(traction_d) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) & forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) & dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudotd_dt*prm%cleavage_systems(k,l,1,i) * prm%cleavage_systems(m,n,1,i) + dudotd_dt*prm%cleavage_systems(k,l,1,i) * prm%cleavage_systems(m,n,1,i)
@ -142,9 +142,9 @@ module subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S,
traction_t = math_tensordot(S,prm%cleavage_systems(1:3,1:3,2,i)) traction_t = math_tensordot(S,prm%cleavage_systems(1:3,1:3,2,i))
if (abs(traction_t) > traction_crit + tol_math_check) then if (abs(traction_t) > traction_crit + tol_math_check) then
udott = sign(1.0_pReal,traction_t)* prm%sdot0 * ((abs(traction_t) - traction_crit)/traction_crit)**prm%n udott = sign(1.0_pReal,traction_t)* prm%dot_o * ((abs(traction_t) - traction_crit)/traction_crit)**prm%q
Ld = Ld + udott*prm%cleavage_systems(1:3,1:3,2,i) Ld = Ld + udott*prm%cleavage_systems(1:3,1:3,2,i)
dudott_dt = sign(1.0_pReal,traction_t)*udott*prm%n / (abs(traction_t) - traction_crit) dudott_dt = sign(1.0_pReal,traction_t)*udott*prm%q / (abs(traction_t) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) & forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) & dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudott_dt*prm%cleavage_systems(k,l,2,i) * prm%cleavage_systems(m,n,2,i) + dudott_dt*prm%cleavage_systems(k,l,2,i) * prm%cleavage_systems(m,n,2,i)
@ -152,9 +152,9 @@ module subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S,
traction_n = math_tensordot(S,prm%cleavage_systems(1:3,1:3,3,i)) traction_n = math_tensordot(S,prm%cleavage_systems(1:3,1:3,3,i))
if (abs(traction_n) > traction_crit + tol_math_check) then if (abs(traction_n) > traction_crit + tol_math_check) then
udotn = sign(1.0_pReal,traction_n)* prm%sdot0 * ((abs(traction_n) - traction_crit)/traction_crit)**prm%n udotn = sign(1.0_pReal,traction_n)* prm%dot_o * ((abs(traction_n) - traction_crit)/traction_crit)**prm%q
Ld = Ld + udotn*prm%cleavage_systems(1:3,1:3,3,i) Ld = Ld + udotn*prm%cleavage_systems(1:3,1:3,3,i)
dudotn_dt = sign(1.0_pReal,traction_n)*udotn*prm%n / (abs(traction_n) - traction_crit) dudotn_dt = sign(1.0_pReal,traction_n)*udotn*prm%q / (abs(traction_n) - traction_crit)
forall (k=1:3,l=1:3,m=1:3,n=1:3) & forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) & dLd_dTstar(k,l,m,n) = dLd_dTstar(k,l,m,n) &
+ dudotn_dt*prm%cleavage_systems(k,l,3,i) * prm%cleavage_systems(m,n,3,i) + dudotn_dt*prm%cleavage_systems(k,l,3,i) * prm%cleavage_systems(m,n,3,i)

40
src/kinematics_slipplane_opening.f90
View File

@ -12,10 +12,10 @@ submodule(constitutive:constitutive_damage) kinematics_slipplane_opening
integer :: & integer :: &
sum_N_sl !< total number of cleavage planes sum_N_sl !< total number of cleavage planes
real(pReal) :: & real(pReal) :: &
sdot0, & !< opening rate of cleavage planes dot_o, & !< opening rate of cleavage planes
n !< damage rate sensitivity q !< damage rate sensitivity
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
critLoad g_crit
real(pReal), dimension(:,:,:), allocatable :: & real(pReal), dimension(:,:,:), allocatable :: &
P_d, & P_d, &
P_t, & P_t, &
@ -70,8 +70,8 @@ module function kinematics_slipplane_opening_init(kinematics_length) result(myKi
associate(prm => param(kinematics_slipplane_opening_instance(p))) associate(prm => param(kinematics_slipplane_opening_instance(p)))
kinematic_type => kinematics%get(k) kinematic_type => kinematics%get(k)
prm%sdot0 = kinematic_type%get_asFloat('dot_o') prm%dot_o = kinematic_type%get_asFloat('dot_o')
prm%n = kinematic_type%get_asFloat('q') prm%q = kinematic_type%get_asFloat('q')
N_sl = pl%get_asInts('N_sl') N_sl = pl%get_asInts('N_sl')
prm%sum_N_sl = sum(abs(N_sl)) prm%sum_N_sl = sum(abs(N_sl))
@ -89,15 +89,15 @@ module function kinematics_slipplane_opening_init(kinematics_length) result(myKi
prm%P_n(1:3,1:3,i) = math_outer(n(1:3,i), n(1:3,i)) prm%P_n(1:3,1:3,i) = math_outer(n(1:3,i), n(1:3,i))
enddo enddo
prm%critLoad = kinematic_type%get_asFloats('g_crit',requiredSize=size(N_sl)) prm%g_crit = kinematic_type%get_asFloats('g_crit',requiredSize=size(N_sl))
! expand: family => system ! expand: family => system
prm%critLoad = math_expand(prm%critLoad,N_sl) prm%g_crit = math_expand(prm%g_crit,N_sl)
! sanity checks ! sanity checks
if (prm%n <= 0.0_pReal) extmsg = trim(extmsg)//' anisoDuctile_n' if (prm%q <= 0.0_pReal) extmsg = trim(extmsg)//' anisoDuctile_n'
if (prm%sdot0 <= 0.0_pReal) extmsg = trim(extmsg)//' anisoDuctile_sdot0' if (prm%dot_o <= 0.0_pReal) extmsg = trim(extmsg)//' anisoDuctile_sdot0'
if (any(prm%critLoad < 0.0_pReal)) extmsg = trim(extmsg)//' anisoDuctile_critLoad' if (any(prm%g_crit < 0.0_pReal)) extmsg = trim(extmsg)//' anisoDuctile_critLoad'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range ! exit if any parameter is out of range
@ -150,27 +150,27 @@ module subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar, S
traction_t = math_tensordot(S,prm%P_t(1:3,1:3,i)) traction_t = math_tensordot(S,prm%P_t(1:3,1:3,i))
traction_n = math_tensordot(S,prm%P_n(1:3,1:3,i)) traction_n = math_tensordot(S,prm%P_n(1:3,1:3,i))
traction_crit = prm%critLoad(i)* damage(homog)%p(damageOffset) ! degrading critical load carrying capacity by damage traction_crit = prm%g_crit(i)* damage(homog)%p(damageOffset) ! degrading critical load carrying capacity by damage
udotd = sign(1.0_pReal,traction_d)* prm%sdot0* ( abs(traction_d)/traction_crit & udotd = sign(1.0_pReal,traction_d)* prm%dot_o* ( abs(traction_d)/traction_crit &
- abs(traction_d)/prm%critLoad(i))**prm%n - abs(traction_d)/prm%g_crit(i))**prm%q
udott = sign(1.0_pReal,traction_t)* prm%sdot0* ( abs(traction_t)/traction_crit & udott = sign(1.0_pReal,traction_t)* prm%dot_o* ( abs(traction_t)/traction_crit &
- abs(traction_t)/prm%critLoad(i))**prm%n - abs(traction_t)/prm%g_crit(i))**prm%q
udotn = prm%sdot0* ( max(0.0_pReal,traction_n)/traction_crit & udotn = prm%dot_o* ( max(0.0_pReal,traction_n)/traction_crit &
- max(0.0_pReal,traction_n)/prm%critLoad(i))**prm%n - max(0.0_pReal,traction_n)/prm%g_crit(i))**prm%q
if (dNeq0(traction_d)) then if (dNeq0(traction_d)) then
dudotd_dt = udotd*prm%n/traction_d dudotd_dt = udotd*prm%q/traction_d
else else
dudotd_dt = 0.0_pReal dudotd_dt = 0.0_pReal
endif endif
if (dNeq0(traction_t)) then if (dNeq0(traction_t)) then
dudott_dt = udott*prm%n/traction_t dudott_dt = udott*prm%q/traction_t
else else
dudott_dt = 0.0_pReal dudott_dt = 0.0_pReal
endif endif
if (dNeq0(traction_n)) then if (dNeq0(traction_n)) then
dudotn_dt = udotn*prm%n/traction_n dudotn_dt = udotn*prm%q/traction_n
else else
dudotn_dt = 0.0_pReal dudotn_dt = 0.0_pReal
endif endif

32
src/kinematics_thermal_expansion.f90
View File

@ -11,7 +11,7 @@ submodule(constitutive:constitutive_thermal) kinematics_thermal_expansion
real(pReal) :: & real(pReal) :: &
T_ref T_ref
real(pReal), dimension(3,3,3) :: & real(pReal), dimension(3,3,3) :: &
expansion = 0.0_pReal A = 0.0_pReal
end type tParameters end type tParameters
type(tParameters), dimension(:), allocatable :: param type(tParameters), dimension(:), allocatable :: param
@ -64,13 +64,13 @@ module function kinematics_thermal_expansion_init(kinematics_length) result(myKi
! read up to three parameters (constant, linear, quadratic with T) ! read up to three parameters (constant, linear, quadratic with T)
temp = kinematic_type%get_asFloats('A_11') temp = kinematic_type%get_asFloats('A_11')
prm%expansion(1,1,1:size(temp)) = temp prm%A(1,1,1:size(temp)) = temp
temp = kinematic_type%get_asFloats('A_22',defaultVal=[(0.0_pReal, i=1,size(temp))],requiredSize=size(temp)) temp = kinematic_type%get_asFloats('A_22',defaultVal=[(0.0_pReal, i=1,size(temp))],requiredSize=size(temp))
prm%expansion(2,2,1:size(temp)) = temp prm%A(2,2,1:size(temp)) = temp
temp = kinematic_type%get_asFloats('A_33',defaultVal=[(0.0_pReal, i=1,size(temp))],requiredSize=size(temp)) temp = kinematic_type%get_asFloats('A_33',defaultVal=[(0.0_pReal, i=1,size(temp))],requiredSize=size(temp))
prm%expansion(3,3,1:size(temp)) = temp prm%A(3,3,1:size(temp)) = temp
do i=1, size(prm%expansion,3) do i=1, size(prm%A,3)
prm%expansion(1:3,1:3,i) = lattice_applyLatticeSymmetry33(prm%expansion(1:3,1:3,i),& prm%A(1:3,1:3,i) = lattice_applyLatticeSymmetry33(prm%A(1:3,1:3,i),&
phase%get_asString('lattice')) phase%get_asString('lattice'))
enddo enddo
@ -94,13 +94,13 @@ pure module function kinematics_thermal_expansion_initialStrain(homog,phase,offs
offset offset
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
initialStrain !< initial thermal strain (should be small strain, though) initialStrain !< initial thermal strain (should be small strain, though)
associate(prm => param(kinematics_thermal_expansion_instance(phase))) associate(prm => param(kinematics_thermal_expansion_instance(phase)))
initialStrain = & initialStrain = &
(temperature(homog)%p(offset) - prm%T_ref)**1 / 1. * prm%expansion(1:3,1:3,1) + & ! constant coefficient (temperature(homog)%p(offset) - prm%T_ref)**1 / 1. * prm%A(1:3,1:3,1) + & ! constant coefficient
(temperature(homog)%p(offset) - prm%T_ref)**2 / 2. * prm%expansion(1:3,1:3,2) + & ! linear coefficient (temperature(homog)%p(offset) - prm%T_ref)**2 / 2. * prm%A(1:3,1:3,2) + & ! linear coefficient
(temperature(homog)%p(offset) - prm%T_ref)**3 / 3. * prm%expansion(1:3,1:3,3) ! quadratic coefficient (temperature(homog)%p(offset) - prm%T_ref)**3 / 3. * prm%A(1:3,1:3,3) ! quadratic coefficient
end associate end associate
end function kinematics_thermal_expansion_initialStrain end function kinematics_thermal_expansion_initialStrain
@ -133,14 +133,14 @@ module subroutine kinematics_thermal_expansion_LiAndItsTangent(Li, dLi_dTstar, i
associate(prm => param(kinematics_thermal_expansion_instance(phase))) associate(prm => param(kinematics_thermal_expansion_instance(phase)))
Li = TDot * ( & Li = TDot * ( &
prm%expansion(1:3,1:3,1)*(T - prm%T_ref)**0 & ! constant coefficient prm%A(1:3,1:3,1)*(T - prm%T_ref)**0 & ! constant coefficient
+ prm%expansion(1:3,1:3,2)*(T - prm%T_ref)**1 & ! linear coefficient + prm%A(1:3,1:3,2)*(T - prm%T_ref)**1 & ! linear coefficient
+ prm%expansion(1:3,1:3,3)*(T - prm%T_ref)**2 & ! quadratic coefficient + prm%A(1:3,1:3,3)*(T - prm%T_ref)**2 & ! quadratic coefficient
) / & ) / &
(1.0_pReal & (1.0_pReal &
+ prm%expansion(1:3,1:3,1)*(T - prm%T_ref)**1 / 1. & + prm%A(1:3,1:3,1)*(T - prm%T_ref)**1 / 1. &
+ prm%expansion(1:3,1:3,2)*(T - prm%T_ref)**2 / 2. & + prm%A(1:3,1:3,2)*(T - prm%T_ref)**2 / 2. &
+ prm%expansion(1:3,1:3,3)*(T - prm%T_ref)**3 / 3. & + prm%A(1:3,1:3,3)*(T - prm%T_ref)**3 / 3. &
) )
end associate end associate
dLi_dTstar = 0.0_pReal dLi_dTstar = 0.0_pReal

44
src/lattice.f90
View File

@ -394,13 +394,13 @@ module lattice
! SHOULD NOT BE PART OF LATTICE BEGIN ! SHOULD NOT BE PART OF LATTICE BEGIN
real(pReal), dimension(:), allocatable, public, protected :: & real(pReal), dimension(:), allocatable, public, protected :: &
lattice_mu, lattice_nu, & lattice_mu, lattice_nu, &
lattice_damageMobility, & lattice_M, &
lattice_massDensity, & lattice_rho, &
lattice_specificHeat lattice_c_p
real(pReal), dimension(:,:,:), allocatable, public, protected :: & real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66, & lattice_C66, &
lattice_thermalConductivity, & lattice_K, &
lattice_damageDiffusion lattice_D
integer(kind(lattice_UNDEFINED_ID)), dimension(:), allocatable, public, protected :: & integer(kind(lattice_UNDEFINED_ID)), dimension(:), allocatable, public, protected :: &
lattice_structure lattice_structure
! SHOULD NOT BE PART OF LATTICE END ! SHOULD NOT BE PART OF LATTICE END
@ -465,11 +465,11 @@ subroutine lattice_init
allocate(lattice_structure(Nphases),source = lattice_UNDEFINED_ID) allocate(lattice_structure(Nphases),source = lattice_UNDEFINED_ID)
allocate(lattice_C66(6,6,Nphases), source=0.0_pReal) allocate(lattice_C66(6,6,Nphases), source=0.0_pReal)
allocate(lattice_thermalConductivity (3,3,Nphases), source=0.0_pReal) allocate(lattice_K (3,3,Nphases), source=0.0_pReal)
allocate(lattice_damageDiffusion (3,3,Nphases), source=0.0_pReal) allocate(lattice_D (3,3,Nphases), source=0.0_pReal)
allocate(lattice_damageMobility,& allocate(lattice_M,&
lattice_massDensity,lattice_specificHeat, & lattice_rho,lattice_c_p, &
lattice_mu, lattice_nu,& lattice_mu, lattice_nu,&
source=[(0.0_pReal,i=1,Nphases)]) source=[(0.0_pReal,i=1,Nphases)])
@ -517,22 +517,22 @@ subroutine lattice_init
! SHOULD NOT BE PART OF LATTICE BEGIN ! SHOULD NOT BE PART OF LATTICE BEGIN
lattice_thermalConductivity(1,1,p) = phase%get_asFloat('K_11',defaultVal=0.0_pReal) lattice_K(1,1,p) = phase%get_asFloat('K_11',defaultVal=0.0_pReal)
lattice_thermalConductivity(2,2,p) = phase%get_asFloat('K_22',defaultVal=0.0_pReal) lattice_K(2,2,p) = phase%get_asFloat('K_22',defaultVal=0.0_pReal)
lattice_thermalConductivity(3,3,p) = phase%get_asFloat('K_33',defaultVal=0.0_pReal) lattice_K(3,3,p) = phase%get_asFloat('K_33',defaultVal=0.0_pReal)
lattice_thermalConductivity(1:3,1:3,p) = lattice_applyLatticeSymmetry33(lattice_thermalConductivity(1:3,1:3,p), & lattice_K(1:3,1:3,p) = lattice_applyLatticeSymmetry33(lattice_K(1:3,1:3,p), &
phase%get_asString('lattice')) phase%get_asString('lattice'))
lattice_specificHeat(p) = phase%get_asFloat('c_p',defaultVal=0.0_pReal) lattice_c_p(p) = phase%get_asFloat('c_p', defaultVal=0.0_pReal)
lattice_massDensity(p) = phase%get_asFloat('rho', defaultVal=0.0_pReal) lattice_rho(p) = phase%get_asFloat('rho', defaultVal=0.0_pReal)
lattice_DamageDiffusion(1,1,p) = phase%get_asFloat('D_11',defaultVal=0.0_pReal) lattice_D(1,1,p) = phase%get_asFloat('D_11',defaultVal=0.0_pReal)
lattice_DamageDiffusion(2,2,p) = phase%get_asFloat('D_22',defaultVal=0.0_pReal) lattice_D(2,2,p) = phase%get_asFloat('D_22',defaultVal=0.0_pReal)
lattice_DamageDiffusion(3,3,p) = phase%get_asFloat('D_33',defaultVal=0.0_pReal) lattice_D(3,3,p) = phase%get_asFloat('D_33',defaultVal=0.0_pReal)
lattice_DamageDiffusion(1:3,1:3,p) = lattice_applyLatticeSymmetry33(lattice_DamageDiffusion(1:3,1:3,p), & lattice_D(1:3,1:3,p) = lattice_applyLatticeSymmetry33(lattice_D(1:3,1:3,p), &
phase%get_asString('lattice')) phase%get_asString('lattice'))
lattice_DamageMobility(p) = phase%get_asFloat('M',defaultVal=0.0_pReal) lattice_M(p) = phase%get_asFloat('M',defaultVal=0.0_pReal)
! SHOULD NOT BE PART OF LATTICE END ! SHOULD NOT BE PART OF LATTICE END
call selfTest call selfTest

32
src/marc/discretization_marc.f90
View File

@ -52,7 +52,7 @@ subroutine discretization_marc_init
type(tElement) :: elem type(tElement) :: elem
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
microstructureAt materialAt
integer:: & integer:: &
Nnodes, & !< total number of nodes in the mesh Nnodes, & !< total number of nodes in the mesh
Nelems, & !< total number of elements in the mesh Nelems, & !< total number of elements in the mesh
@ -83,7 +83,7 @@ subroutine discretization_marc_init
mesh_unitlength = num_commercialFEM%get_asFloat('unitlength',defaultVal=1.0_pReal) ! set physical extent of a length unit in mesh mesh_unitlength = num_commercialFEM%get_asFloat('unitlength',defaultVal=1.0_pReal) ! set physical extent of a length unit in mesh
if (mesh_unitlength <= 0.0_pReal) call IO_error(301,ext_msg='unitlength') if (mesh_unitlength <= 0.0_pReal) call IO_error(301,ext_msg='unitlength')
call inputRead(elem,node0_elem,connectivity_elem,microstructureAt) call inputRead(elem,node0_elem,connectivity_elem,materialAt)
nElems = size(connectivity_elem,2) nElems = size(connectivity_elem,2)
if (debug_e < 1 .or. debug_e > nElems) call IO_error(602,ext_msg='element') if (debug_e < 1 .or. debug_e > nElems) call IO_error(602,ext_msg='element')
@ -103,7 +103,7 @@ subroutine discretization_marc_init
call buildIPcoordinates(IP_reshaped,reshape(connectivity_cell,[elem%NcellNodesPerCell,& call buildIPcoordinates(IP_reshaped,reshape(connectivity_cell,[elem%NcellNodesPerCell,&
elem%nIPs*nElems]),node0_cell) elem%nIPs*nElems]),node0_cell)
call discretization_init(microstructureAt,& call discretization_init(materialAt,&
IP_reshaped,& IP_reshaped,&
node0_cell) node0_cell)
@ -172,7 +172,7 @@ end subroutine writeGeometry
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Read mesh from marc input file !> @brief Read mesh from marc input file
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine inputRead(elem,node0_elem,connectivity_elem,microstructureAt) subroutine inputRead(elem,node0_elem,connectivity_elem,materialAt)
type(tElement), intent(out) :: elem type(tElement), intent(out) :: elem
real(pReal), dimension(:,:), allocatable, intent(out) :: & real(pReal), dimension(:,:), allocatable, intent(out) :: &
@ -180,7 +180,7 @@ subroutine inputRead(elem,node0_elem,connectivity_elem,microstructureAt)
integer, dimension(:,:), allocatable, intent(out) :: & integer, dimension(:,:), allocatable, intent(out) :: &
connectivity_elem connectivity_elem
integer, dimension(:), allocatable, intent(out) :: & integer, dimension(:), allocatable, intent(out) :: &
microstructureAt materialAt
integer :: & integer :: &
fileFormatVersion, & fileFormatVersion, &
@ -226,9 +226,9 @@ subroutine inputRead(elem,node0_elem,connectivity_elem,microstructureAt)
connectivity_elem = inputRead_connectivityElem(nElems,elem%nNodes,inputFile) connectivity_elem = inputRead_connectivityElem(nElems,elem%nNodes,inputFile)
call inputRead_microstructure(microstructureAt, & call inputRead_material(materialAt, &
nElems,elem%nNodes,nameElemSet,mapElemSet,& nElems,elem%nNodes,nameElemSet,mapElemSet,&
initialcondTableStyle,inputFile) initialcondTableStyle,inputFile)
end subroutine inputRead end subroutine inputRead
@ -675,13 +675,13 @@ end function inputRead_connectivityElem
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief Store microstructure ID !> @brief Store material ID
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine inputRead_microstructure(microstructureAt,& subroutine inputRead_material(materialAt,&
nElem,nNodes,nameElemSet,mapElemSet,initialcondTableStyle,fileContent) nElem,nNodes,nameElemSet,mapElemSet,initialcondTableStyle,fileContent)
integer, dimension(:), allocatable, intent(out) :: & integer, dimension(:), allocatable, intent(out) :: &
microstructureAt materialAt
integer, intent(in) :: & integer, intent(in) :: &
nElem, & nElem, &
nNodes, & !< number of nodes per element nNodes, & !< number of nodes per element
@ -696,7 +696,7 @@ subroutine inputRead_microstructure(microstructureAt,&
integer :: i,j,t,sv,myVal,e,nNodesAlreadyRead,l,k,m integer :: i,j,t,sv,myVal,e,nNodesAlreadyRead,l,k,m
allocate(microstructureAt(nElem),source=0) allocate(materialAt(nElem),source=0)
do l = 1, size(fileContent) do l = 1, size(fileContent)
chunkPos = IO_stringPos(fileContent(l)) chunkPos = IO_stringPos(fileContent(l))
@ -715,7 +715,7 @@ subroutine inputRead_microstructure(microstructureAt,&
contInts = continuousIntValues(fileContent(l+k+m+1:),nElem,nameElemSet,mapElemSet,size(nameElemSet)) ! get affected elements contInts = continuousIntValues(fileContent(l+k+m+1:),nElem,nameElemSet,mapElemSet,size(nameElemSet)) ! get affected elements
do i = 1,contInts(1) do i = 1,contInts(1)
e = mesh_FEM2DAMASK_elem(contInts(1+i)) e = mesh_FEM2DAMASK_elem(contInts(1+i))
microstructureAt(e) = myVal materialAt(e) = myVal
enddo enddo
if (initialcondTableStyle == 0) m = m + 1 if (initialcondTableStyle == 0) m = m + 1
enddo enddo
@ -723,9 +723,9 @@ subroutine inputRead_microstructure(microstructureAt,&
endif endif
enddo enddo
if(any(microstructureAt < 1)) call IO_error(180) if(any(materialAt < 1)) call IO_error(180)
end subroutine inputRead_microstructure end subroutine inputRead_material
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

50
src/material.f90
View File

@ -2,7 +2,7 @@
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Parses material config file, either solverJobName.materialConfig or material.config !> @brief Defines phase and homogenization
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module material module material
use prec use prec
@ -97,7 +97,7 @@ module material
material_orientation0 !< initial orientation of each grain,IP,element material_orientation0 !< initial orientation of each grain,IP,element
integer, dimension(:), allocatable, private :: & integer, dimension(:), allocatable, private :: &
microstructure_Nconstituents !< number of constituents in each microstructure material_Nconstituents !< number of constituents in each material
@ -180,8 +180,8 @@ subroutine material_init(restart)
material_name_homogenization(myHomog) = trim(adjustl(sectionName))//material_homogenization%getKey(myHomog) material_name_homogenization(myHomog) = trim(adjustl(sectionName))//material_homogenization%getKey(myHomog)
enddo enddo
call material_parseMicrostructure call material_parseMaterial
print*, 'Microstructure parsed' print*, 'Material parsed'
call material_parseHomogenization call material_parseHomogenization
print*, 'Homogenization parsed' print*, 'Homogenization parsed'
@ -317,16 +317,16 @@ end subroutine material_parseHomogenization
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief parses the microstructure part in the material configuration file !> @brief parses the material part in the material configuration file
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine material_parseMicrostructure subroutine material_parseMaterial
class(tNode), pointer :: microstructures, & !> list of microstructures class(tNode), pointer :: materials, & !> list of materials
microstructure, & !> microstructure definition material, & !> material definition
constituents, & !> list of constituents constituents, & !> list of constituents
constituent, & !> constituent definition constituent, & !> constituent definition
phases, & phases, &
homogenization homogenizations
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
counterPhase, & counterPhase, &
@ -341,17 +341,17 @@ subroutine material_parseMicrostructure
c, & c, &
maxNconstituents maxNconstituents
microstructures => config_material%get('microstructure') materials => config_material%get('material')
if(any(discretization_microstructureAt > microstructures%length)) & if(any(discretization_materialAt > materials%length)) &
call IO_error(155,ext_msg='More microstructures requested than found in material.yaml') call IO_error(155,ext_msg='More materials requested than found in material.yaml')
allocate(microstructure_Nconstituents(microstructures%length),source=0) allocate(material_Nconstituents(materials%length),source=0)
do m = 1, microstructures%length do m = 1, materials%length
microstructure => microstructures%get(m) material => materials%get(m)
constituents => microstructure%get('constituents') constituents => material%get('constituents')
microstructure_Nconstituents(m) = constituents%length material_Nconstituents(m) = constituents%length
enddo enddo
maxNconstituents = maxval(microstructure_Nconstituents) maxNconstituents = maxval(material_Nconstituents)
allocate(material_homogenizationAt(discretization_nElem),source=0) allocate(material_homogenizationAt(discretization_nElem),source=0)
allocate(material_homogenizationMemberAt(discretization_nIP,discretization_nElem),source=0) allocate(material_homogenizationMemberAt(discretization_nIP,discretization_nElem),source=0)
@ -362,14 +362,14 @@ subroutine material_parseMicrostructure
phases => config_material%get('phase') phases => config_material%get('phase')
allocate(counterPhase(phases%length),source=0) allocate(counterPhase(phases%length),source=0)
homogenization => config_material%get('homogenization') homogenizations => config_material%get('homogenization')
allocate(counterHomogenization(homogenization%length),source=0) allocate(counterHomogenization(homogenizations%length),source=0)
do e = 1, discretization_nElem do e = 1, discretization_nElem
microstructure => microstructures%get(discretization_microstructureAt(e)) material => materials%get(discretization_materialAt(e))
constituents => microstructure%get('constituents') constituents => material%get('constituents')
material_homogenizationAt(e) = homogenization%getIndex(microstructure%get_asString('homogenization')) material_homogenizationAt(e) = homogenizations%getIndex(material%get_asString('homogenization'))
do i = 1, discretization_nIP do i = 1, discretization_nIP
counterHomogenization(material_homogenizationAt(e)) = counterHomogenization(material_homogenizationAt(e)) + 1 counterHomogenization(material_homogenizationAt(e)) = counterHomogenization(material_homogenizationAt(e)) + 1
material_homogenizationMemberAt(i,e) = counterHomogenization(material_homogenizationAt(e)) material_homogenizationMemberAt(i,e) = counterHomogenization(material_homogenizationAt(e))
@ -385,7 +385,7 @@ subroutine material_parseMicrostructure
counterPhase(material_phaseAt(c,e)) = counterPhase(material_phaseAt(c,e)) + 1 counterPhase(material_phaseAt(c,e)) = counterPhase(material_phaseAt(c,e)) + 1
material_phaseMemberAt(c,i,e) = counterPhase(material_phaseAt(c,e)) material_phaseMemberAt(c,i,e) = counterPhase(material_phaseAt(c,e))
call material_orientation0(c,i,e)%fromQuaternion(constituent%get_asFloats('orientation',requiredSize=4)) call material_orientation0(c,i,e)%fromQuaternion(constituent%get_asFloats('O',requiredSize=4))
enddo enddo
enddo enddo
@ -393,7 +393,7 @@ subroutine material_parseMicrostructure
enddo enddo
end subroutine material_parseMicrostructure end subroutine material_parseMaterial
end module material end module material

2
src/mesh/FEM_utilities.f90
View File

@ -160,7 +160,7 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
print'(/,a)', ' ... evaluating constitutive response ......................................' print'(/,a)', ' ... evaluating constitutive response ......................................'
call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field call materialpoint_stressAndItsTangent(timeinc) ! calculate P field
cutBack = .false. ! reset cutBack status cutBack = .false. ! reset cutBack status

8
src/mesh/discretization_mesh.f90
View File

@ -78,7 +78,7 @@ subroutine discretization_mesh_init(restart)
IS :: faceSetIS IS :: faceSetIS
PetscErrorCode :: ierr PetscErrorCode :: ierr
integer, dimension(:), allocatable :: & integer, dimension(:), allocatable :: &
microstructureAt materialAt
class(tNode), pointer :: & class(tNode), pointer :: &
num_mesh num_mesh
integer :: integrationOrder !< order of quadrature rule required integer :: integrationOrder !< order of quadrature rule required
@ -164,9 +164,9 @@ subroutine discretization_mesh_init(restart)
call mesh_FEM_build_ipCoordinates(dimPlex,FEM_quadrature_points(dimPlex,integrationOrder)%p) call mesh_FEM_build_ipCoordinates(dimPlex,FEM_quadrature_points(dimPlex,integrationOrder)%p)
call mesh_FEM_build_ipVolumes(dimPlex) call mesh_FEM_build_ipVolumes(dimPlex)
allocate(microstructureAt(mesh_NcpElems)) allocate(materialAt(mesh_NcpElems))
do j = 1, mesh_NcpElems do j = 1, mesh_NcpElems
call DMGetLabelValue(geomMesh,'material',j-1,microstructureAt(j),ierr) call DMGetLabelValue(geomMesh,'material',j-1,materialAt(j),ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
end do end do
@ -178,7 +178,7 @@ subroutine discretization_mesh_init(restart)
allocate(mesh_node0(3,mesh_Nnodes),source=0.0_pReal) allocate(mesh_node0(3,mesh_Nnodes),source=0.0_pReal)
call discretization_init(microstructureAt,& call discretization_init(materialAt,&
reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]), & reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]), &
mesh_node0) mesh_node0)

10
src/parallelization.f90
View File

@ -46,21 +46,21 @@ subroutine parallelization_init
! If openMP is enabled, check if the MPI libary supports it and initialize accordingly. ! If openMP is enabled, check if the MPI libary supports it and initialize accordingly.
! Otherwise, the first call to PETSc will do the initialization. ! Otherwise, the first call to PETSc will do the initialization.
call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err) call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err)
if (err /= 0) error stop 'MPI init failed' if (err /= 0) error stop 'MPI init failed'
if (threadLevel<MPI_THREAD_FUNNELED) error stop 'MPI library does not support OpenMP' if (threadLevel<MPI_THREAD_FUNNELED) error stop 'MPI library does not support OpenMP'
#endif #endif
call PETScInitializeNoArguments(petsc_err) ! first line in the code according to PETSc manual call PETScInitializeNoArguments(petsc_err) ! first line in the code according to PETSc manual
CHKERRQ(petsc_err) CHKERRQ(petsc_err)
call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,err) call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,err)
if (err /= 0) error stop 'Could not determine worldrank' if (err /= 0) error stop 'Could not determine worldrank'
if (worldrank == 0) print'(/,a)', ' <<<+- parallelization init -+>>>' if (worldrank == 0) print'(/,a)', ' <<<+- parallelization init -+>>>'
if (worldrank == 0) print'(a,i3)', ' MPI processes: ',worldsize
call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,err) call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,err)
if (err /= 0) error stop 'Could not determine worldsize' if (err /= 0) error stop 'Could not determine worldsize'
if (worldrank == 0) print'(a,i3)', ' MPI processes: ',worldsize
call MPI_Type_size(MPI_INTEGER,typeSize,err) call MPI_Type_size(MPI_INTEGER,typeSize,err)
if (err /= 0) error stop 'Could not determine MPI integer size' if (err /= 0) error stop 'Could not determine MPI integer size'

2
src/rotations.f90
View File

@ -1452,7 +1452,7 @@ subroutine selfTest
contains contains
function quaternion_equal(qu1,qu2) result(ok) pure recursive function quaternion_equal(qu1,qu2) result(ok)
real(pReal), intent(in), dimension(4) :: qu1,qu2 real(pReal), intent(in), dimension(4) :: qu1,qu2
logical :: ok logical :: ok

38
src/source_damage_anisoBrittle.f90
View File

@ -12,11 +12,11 @@ submodule (constitutive:constitutive_damage) source_damage_anisoBrittle
type :: tParameters !< container type for internal constitutive parameters type :: tParameters !< container type for internal constitutive parameters
real(pReal) :: & real(pReal) :: &
sdot_0, & !< opening rate of cleavage planes dot_o, & !< opening rate of cleavage planes
n !< damage rate sensitivity q !< damage rate sensitivity
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
critDisp, & !< critical displacement s_crit, & !< critical displacement
critLoad !< critical load g_crit !< critical load
real(pReal), dimension(:,:,:,:), allocatable :: & real(pReal), dimension(:,:,:,:), allocatable :: &
cleavage_systems cleavage_systems
integer :: & integer :: &
@ -75,18 +75,18 @@ module function source_damage_anisoBrittle_init(source_length) result(mySources)
N_cl = src%get_asInts('N_cl',defaultVal=emptyIntArray) N_cl = src%get_asInts('N_cl',defaultVal=emptyIntArray)
prm%sum_N_cl = sum(abs(N_cl)) prm%sum_N_cl = sum(abs(N_cl))
prm%n = src%get_asFloat('q') prm%q = src%get_asFloat('q')
prm%sdot_0 = src%get_asFloat('dot_o') prm%dot_o = src%get_asFloat('dot_o')
prm%critDisp = src%get_asFloats('s_crit', requiredSize=size(N_cl)) prm%s_crit = src%get_asFloats('s_crit', requiredSize=size(N_cl))
prm%critLoad = src%get_asFloats('g_crit', requiredSize=size(N_cl)) prm%g_crit = src%get_asFloats('g_crit', requiredSize=size(N_cl))
prm%cleavage_systems = lattice_SchmidMatrix_cleavage(N_cl,phase%get_asString('lattice'),& prm%cleavage_systems = lattice_SchmidMatrix_cleavage(N_cl,phase%get_asString('lattice'),&
phase%get_asFloat('c/a',defaultVal=0.0_pReal)) phase%get_asFloat('c/a',defaultVal=0.0_pReal))
! expand: family => system ! expand: family => system
prm%critDisp = math_expand(prm%critDisp,N_cl) prm%s_crit = math_expand(prm%s_crit,N_cl)
prm%critLoad = math_expand(prm%critLoad,N_cl) prm%g_crit = math_expand(prm%g_crit,N_cl)
#if defined (__GFORTRAN__) #if defined (__GFORTRAN__)
prm%output = output_asStrings(src) prm%output = output_asStrings(src)
@ -95,10 +95,10 @@ module function source_damage_anisoBrittle_init(source_length) result(mySources)
#endif #endif
! sanity checks ! sanity checks
if (prm%n <= 0.0_pReal) extmsg = trim(extmsg)//' q' if (prm%q <= 0.0_pReal) extmsg = trim(extmsg)//' q'
if (prm%sdot_0 <= 0.0_pReal) extmsg = trim(extmsg)//' dot_o' if (prm%dot_o <= 0.0_pReal) extmsg = trim(extmsg)//' dot_o'
if (any(prm%critLoad < 0.0_pReal)) extmsg = trim(extmsg)//' g_crit' if (any(prm%g_crit < 0.0_pReal)) extmsg = trim(extmsg)//' g_crit'
if (any(prm%critDisp < 0.0_pReal)) extmsg = trim(extmsg)//' s_crit' if (any(prm%s_crit < 0.0_pReal)) extmsg = trim(extmsg)//' s_crit'
NipcMyPhase = count(material_phaseAt==p) * discretization_nIP NipcMyPhase = count(material_phaseAt==p) * discretization_nIP
call constitutive_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0) call constitutive_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0)
@ -152,14 +152,14 @@ module subroutine source_damage_anisoBrittle_dotState(S, ipc, ip, el)
traction_t = math_tensordot(S,prm%cleavage_systems(1:3,1:3,2,i)) traction_t = math_tensordot(S,prm%cleavage_systems(1:3,1:3,2,i))
traction_n = math_tensordot(S,prm%cleavage_systems(1:3,1:3,3,i)) traction_n = math_tensordot(S,prm%cleavage_systems(1:3,1:3,3,i))
traction_crit = prm%critLoad(i)*damage(homog)%p(damageOffset)**2.0_pReal traction_crit = prm%g_crit(i)*damage(homog)%p(damageOffset)**2.0_pReal
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) & sourceState(phase)%p(sourceOffset)%dotState(1,constituent) &
= sourceState(phase)%p(sourceOffset)%dotState(1,constituent) & = sourceState(phase)%p(sourceOffset)%dotState(1,constituent) &
+ prm%sdot_0 / prm%critDisp(i) & + prm%dot_o / prm%s_crit(i) &
* ((max(0.0_pReal, abs(traction_d) - traction_crit)/traction_crit)**prm%n + & * ((max(0.0_pReal, abs(traction_d) - traction_crit)/traction_crit)**prm%q + &
(max(0.0_pReal, abs(traction_t) - traction_crit)/traction_crit)**prm%n + & (max(0.0_pReal, abs(traction_t) - traction_crit)/traction_crit)**prm%q + &
(max(0.0_pReal, abs(traction_n) - traction_crit)/traction_crit)**prm%n) (max(0.0_pReal, abs(traction_n) - traction_crit)/traction_crit)**prm%q)
enddo enddo
end associate end associate

18
src/source_damage_anisoDuctile.f90
View File

@ -12,9 +12,9 @@ submodule(constitutive:constitutive_damage) source_damage_anisoDuctile
type :: tParameters !< container type for internal constitutive parameters type :: tParameters !< container type for internal constitutive parameters
real(pReal) :: & real(pReal) :: &
n !< damage rate sensitivity q !< damage rate sensitivity
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
critPlasticStrain !< critical plastic strain per slip system gamma_crit !< critical plastic strain per slip system
character(len=pStringLen), allocatable, dimension(:) :: & character(len=pStringLen), allocatable, dimension(:) :: &
output output
end type tParameters end type tParameters
@ -67,12 +67,12 @@ module function source_damage_anisoDuctile_init(source_length) result(mySources)
associate(prm => param(source_damage_anisoDuctile_instance(p))) associate(prm => param(source_damage_anisoDuctile_instance(p)))
src => sources%get(sourceOffset) src => sources%get(sourceOffset)
N_sl = pl%get_asInts('N_sl',defaultVal=emptyIntArray) N_sl = pl%get_asInts('N_sl',defaultVal=emptyIntArray)
prm%n = src%get_asFloat('q') prm%q = src%get_asFloat('q')
prm%critPlasticStrain = src%get_asFloats('gamma_crit',requiredSize=size(N_sl)) prm%gamma_crit = src%get_asFloats('gamma_crit',requiredSize=size(N_sl))
! expand: family => system ! expand: family => system
prm%critPlasticStrain = math_expand(prm%critPlasticStrain,N_sl) prm%gamma_crit = math_expand(prm%gamma_crit,N_sl)
#if defined (__GFORTRAN__) #if defined (__GFORTRAN__)
prm%output = output_asStrings(src) prm%output = output_asStrings(src)
@ -81,8 +81,8 @@ module function source_damage_anisoDuctile_init(source_length) result(mySources)
#endif #endif
! sanity checks ! sanity checks
if (prm%n <= 0.0_pReal) extmsg = trim(extmsg)//' q' if (prm%q <= 0.0_pReal) extmsg = trim(extmsg)//' q'
if (any(prm%critPlasticStrain < 0.0_pReal)) extmsg = trim(extmsg)//' gamma_crit' if (any(prm%gamma_crit < 0.0_pReal)) extmsg = trim(extmsg)//' gamma_crit'
NipcMyPhase=count(material_phaseAt==p) * discretization_nIP NipcMyPhase=count(material_phaseAt==p) * discretization_nIP
call constitutive_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0) call constitutive_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0)
@ -127,7 +127,7 @@ module subroutine source_damage_anisoDuctile_dotState(ipc, ip, el)
associate(prm => param(source_damage_anisoDuctile_instance(phase))) associate(prm => param(source_damage_anisoDuctile_instance(phase)))
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) & sourceState(phase)%p(sourceOffset)%dotState(1,constituent) &
= sum(plasticState(phase)%slipRate(:,constituent)/(damage(homog)%p(damageOffset)**prm%n)/prm%critPlasticStrain) = sum(plasticState(phase)%slipRate(:,constituent)/(damage(homog)%p(damageOffset)**prm%q)/prm%gamma_crit)
end associate end associate
end subroutine source_damage_anisoDuctile_dotState end subroutine source_damage_anisoDuctile_dotState

14
src/source_damage_isoDuctile.f90
View File

@ -12,8 +12,8 @@ submodule (constitutive:constitutive_damage) source_damage_isoDuctile
type:: tParameters !< container type for internal constitutive parameters type:: tParameters !< container type for internal constitutive parameters
real(pReal) :: & real(pReal) :: &
critPlasticStrain, & !< critical plastic strain gamma_crit, & !< critical plastic strain
N q
character(len=pStringLen), allocatable, dimension(:) :: & character(len=pStringLen), allocatable, dimension(:) :: &
output output
end type tParameters end type tParameters
@ -64,8 +64,8 @@ module function source_damage_isoDuctile_init(source_length) result(mySources)
associate(prm => param(source_damage_isoDuctile_instance(p))) associate(prm => param(source_damage_isoDuctile_instance(p)))
src => sources%get(sourceOffset) src => sources%get(sourceOffset)
prm%N = src%get_asFloat('q') prm%q = src%get_asFloat('q')
prm%critPlasticStrain = src%get_asFloat('gamma_crit') prm%gamma_crit = src%get_asFloat('gamma_crit')
#if defined (__GFORTRAN__) #if defined (__GFORTRAN__)
prm%output = output_asStrings(src) prm%output = output_asStrings(src)
@ -74,8 +74,8 @@ module function source_damage_isoDuctile_init(source_length) result(mySources)
#endif #endif
! sanity checks ! sanity checks
if (prm%N <= 0.0_pReal) extmsg = trim(extmsg)//' q' if (prm%q <= 0.0_pReal) extmsg = trim(extmsg)//' q'
if (prm%critPlasticStrain <= 0.0_pReal) extmsg = trim(extmsg)//' gamma_crit' if (prm%gamma_crit <= 0.0_pReal) extmsg = trim(extmsg)//' gamma_crit'
NipcMyPhase=count(material_phaseAt==p) * discretization_nIP NipcMyPhase=count(material_phaseAt==p) * discretization_nIP
call constitutive_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0) call constitutive_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0)
@ -120,7 +120,7 @@ module subroutine source_damage_isoDuctile_dotState(ipc, ip, el)
associate(prm => param(source_damage_isoDuctile_instance(phase))) associate(prm => param(source_damage_isoDuctile_instance(phase)))
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = & sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = &
sum(plasticState(phase)%slipRate(:,constituent))/(damage(homog)%p(damageOffset)**prm%N)/prm%critPlasticStrain sum(plasticState(phase)%slipRate(:,constituent))/(damage(homog)%p(damageOffset)**prm%q)/prm%gamma_crit
end associate end associate
end subroutine source_damage_isoDuctile_dotState end subroutine source_damage_isoDuctile_dotState

18
src/source_thermal_externalheat.f90
View File

@ -13,8 +13,8 @@ submodule(constitutive:constitutive_thermal) source_thermal_externalheat
type :: tParameters !< container type for internal constitutive parameters type :: tParameters !< container type for internal constitutive parameters
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
time, & t_n, &
heat_rate f_T
integer :: & integer :: &
nIntervals nIntervals
end type tParameters end type tParameters
@ -64,10 +64,10 @@ module function source_thermal_externalheat_init(source_length) result(mySources
associate(prm => param(source_thermal_externalheat_instance(p))) associate(prm => param(source_thermal_externalheat_instance(p)))
src => sources%get(sourceOffset) src => sources%get(sourceOffset)
prm%time = src%get_asFloats('t_n') prm%t_n = src%get_asFloats('t_n')
prm%nIntervals = size(prm%time) - 1 prm%nIntervals = size(prm%t_n) - 1
prm%heat_rate = src%get_asFloats('f_T',requiredSize = size(prm%time)) prm%f_T = src%get_asFloats('f_T',requiredSize = size(prm%t_n))
NipcMyPhase = count(material_phaseAt==p) * discretization_nIP NipcMyPhase = count(material_phaseAt==p) * discretization_nIP
call constitutive_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0) call constitutive_allocateState(sourceState(p)%p(sourceOffset),NipcMyPhase,1,1,0)
@ -121,13 +121,13 @@ module subroutine source_thermal_externalheat_getRateAndItsTangent(TDot, dTDot_d
associate(prm => param(source_thermal_externalheat_instance(phase))) associate(prm => param(source_thermal_externalheat_instance(phase)))
do interval = 1, prm%nIntervals ! scan through all rate segments do interval = 1, prm%nIntervals ! scan through all rate segments
frac_time = (sourceState(phase)%p(sourceOffset)%state(1,of) - prm%time(interval)) & frac_time = (sourceState(phase)%p(sourceOffset)%state(1,of) - prm%t_n(interval)) &
/ (prm%time(interval+1) - prm%time(interval)) ! fractional time within segment / (prm%t_n(interval+1) - prm%t_n(interval)) ! fractional time within segment
if ( (frac_time < 0.0_pReal .and. interval == 1) & if ( (frac_time < 0.0_pReal .and. interval == 1) &
.or. (frac_time >= 1.0_pReal .and. interval == prm%nIntervals) & .or. (frac_time >= 1.0_pReal .and. interval == prm%nIntervals) &
.or. (frac_time >= 0.0_pReal .and. frac_time < 1.0_pReal) ) & .or. (frac_time >= 0.0_pReal .and. frac_time < 1.0_pReal) ) &
TDot = prm%heat_rate(interval ) * (1.0_pReal - frac_time) + & TDot = prm%f_T(interval ) * (1.0_pReal - frac_time) + &
prm%heat_rate(interval+1) * frac_time ! interpolate heat rate between segment boundaries... prm%f_T(interval+1) * frac_time ! interpolate heat rate between segment boundaries...
! ...or extrapolate if outside of bounds ! ...or extrapolate if outside of bounds
enddo enddo
dTDot_dT = 0.0 dTDot_dT = 0.0

4
src/thermal_adiabatic.f90
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@ -169,7 +169,7 @@ function thermal_adiabatic_getSpecificHeat(ip,el)
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el)) do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
thermal_adiabatic_getSpecificHeat = thermal_adiabatic_getSpecificHeat & thermal_adiabatic_getSpecificHeat = thermal_adiabatic_getSpecificHeat &
+ lattice_specificHeat(material_phaseAt(grain,el)) + lattice_c_p(material_phaseAt(grain,el))
enddo enddo
thermal_adiabatic_getSpecificHeat = thermal_adiabatic_getSpecificHeat & thermal_adiabatic_getSpecificHeat = thermal_adiabatic_getSpecificHeat &
@ -195,7 +195,7 @@ function thermal_adiabatic_getMassDensity(ip,el)
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el)) do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
thermal_adiabatic_getMassDensity = thermal_adiabatic_getMassDensity & thermal_adiabatic_getMassDensity = thermal_adiabatic_getMassDensity &
+ lattice_massDensity(material_phaseAt(grain,el)) + lattice_rho(material_phaseAt(grain,el))
enddo enddo
thermal_adiabatic_getMassDensity = thermal_adiabatic_getMassDensity & thermal_adiabatic_getMassDensity = thermal_adiabatic_getMassDensity &

6
src/thermal_conduction.f90
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@ -127,7 +127,7 @@ function thermal_conduction_getConductivity(ip,el)
thermal_conduction_getConductivity = 0.0_pReal thermal_conduction_getConductivity = 0.0_pReal
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el)) do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
thermal_conduction_getConductivity = thermal_conduction_getConductivity + & thermal_conduction_getConductivity = thermal_conduction_getConductivity + &
crystallite_push33ToRef(grain,ip,el,lattice_thermalConductivity(:,:,material_phaseAt(grain,el))) crystallite_push33ToRef(grain,ip,el,lattice_K(:,:,material_phaseAt(grain,el)))
enddo enddo
thermal_conduction_getConductivity = thermal_conduction_getConductivity & thermal_conduction_getConductivity = thermal_conduction_getConductivity &
@ -153,7 +153,7 @@ function thermal_conduction_getSpecificHeat(ip,el)
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el)) do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
thermal_conduction_getSpecificHeat = thermal_conduction_getSpecificHeat & thermal_conduction_getSpecificHeat = thermal_conduction_getSpecificHeat &
+ lattice_specificHeat(material_phaseAt(grain,el)) + lattice_c_p(material_phaseAt(grain,el))
enddo enddo
thermal_conduction_getSpecificHeat = thermal_conduction_getSpecificHeat & thermal_conduction_getSpecificHeat = thermal_conduction_getSpecificHeat &
@ -180,7 +180,7 @@ function thermal_conduction_getMassDensity(ip,el)
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el)) do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
thermal_conduction_getMassDensity = thermal_conduction_getMassDensity & thermal_conduction_getMassDensity = thermal_conduction_getMassDensity &
+ lattice_massDensity(material_phaseAt(grain,el)) + lattice_rho(material_phaseAt(grain,el))
enddo enddo
thermal_conduction_getMassDensity = thermal_conduction_getMassDensity & thermal_conduction_getMassDensity = thermal_conduction_getMassDensity &