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!--------------------------------------------------------------------------------------------------
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief elasticity, plasticity, damage & thermal internal microstructure state
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!--------------------------------------------------------------------------------------------------
module constitutive
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use prec
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use math
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use rotations
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use IO
use config
use material
use results
use lattice
use discretization
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use parallelization
use HDF5_utilities
use DAMASK_interface
use FEsolving
use results
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implicit none
private
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real ( pReal ) , dimension ( : , : , : ) , allocatable , public :: &
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crystallite_dt !< requested time increment of each grain
real ( pReal ) , dimension ( : , : , : ) , allocatable :: &
crystallite_subdt , & !< substepped time increment of each grain
crystallite_subStep !< size of next integration step
type ( rotation ) , dimension ( : , : , : ) , allocatable :: &
crystallite_orientation !< current orientation
real ( pReal ) , dimension ( : , : , : , : , : ) , allocatable :: &
crystallite_F0 , & !< def grad at start of FE inc
crystallite_subF , & !< def grad to be reached at end of crystallite inc
crystallite_subF0 , & !< def grad at start of crystallite inc
!
crystallite_Fe , & !< current "elastic" def grad (end of converged time step)
!
crystallite_Fp , & !< current plastic def grad (end of converged time step)
crystallite_Fp0 , & !< plastic def grad at start of FE inc
crystallite_partitionedFp0 , & !< plastic def grad at start of homog inc
crystallite_subFp0 , & !< plastic def grad at start of crystallite inc
!
crystallite_subFi0 , & !< intermediate def grad at start of crystallite inc
!
crystallite_Lp0 , & !< plastic velocitiy grad at start of FE inc
crystallite_partitionedLp0 , & !< plastic velocity grad at start of homog inc
!
crystallite_Li , & !< current intermediate velocitiy grad (end of converged time step)
crystallite_Li0 , & !< intermediate velocitiy grad at start of FE inc
crystallite_partitionedLi0 , & !< intermediate velocity grad at start of homog inc
!
crystallite_S0 , & !< 2nd Piola-Kirchhoff stress vector at start of FE inc
crystallite_partitionedS0 !< 2nd Piola-Kirchhoff stress vector at start of homog inc
real ( pReal ) , dimension ( : , : , : , : , : ) , allocatable , public , protected :: &
crystallite_P , & !< 1st Piola-Kirchhoff stress per grain
crystallite_Lp , & !< current plastic velocitiy grad (end of converged time step)
crystallite_S , & !< current 2nd Piola-Kirchhoff stress vector (end of converged time step)
crystallite_partitionedF0 !< def grad at start of homog inc
real ( pReal ) , dimension ( : , : , : , : , : ) , allocatable , public :: &
crystallite_partitionedF !< def grad to be reached at end of homog inc
logical , dimension ( : , : , : ) , allocatable , public :: &
crystallite_requested !< used by upper level (homogenization) to request crystallite calculation
logical , dimension ( : , : , : ) , allocatable :: &
crystallite_converged !< convergence flag
type :: tOutput !< new requested output (per phase)
character ( len = pStringLen ) , allocatable , dimension ( : ) :: &
label
end type tOutput
type ( tOutput ) , allocatable , dimension ( : ) :: output_constituent
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type :: tTensorContainer
real ( pReal ) , dimension ( : , : , : ) , allocatable :: data
end type
type ( tTensorContainer ) , dimension ( : ) , allocatable :: &
constitutive_mech_Fi , &
constitutive_mech_Fi0 , &
constitutive_mech_partionedFi0
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type :: tNumerics
integer :: &
iJacoLpresiduum , & !< frequency of Jacobian update of residuum in Lp
nState , & !< state loop limit
nStress !< stress loop limit
real ( pReal ) :: &
subStepMinCryst , & !< minimum (relative) size of sub-step allowed during cutback
subStepSizeCryst , & !< size of first substep when cutback
subStepSizeLp , & !< size of first substep when cutback in Lp calculation
subStepSizeLi , & !< size of first substep when cutback in Li calculation
stepIncreaseCryst , & !< increase of next substep size when previous substep converged
rtol_crystalliteState , & !< relative tolerance in state loop
rtol_crystalliteStress , & !< relative tolerance in stress loop
atol_crystalliteStress !< absolute tolerance in stress loop
end type tNumerics
type ( tNumerics ) :: num ! numerics parameters. Better name?
type :: tDebugOptions
logical :: &
basic , &
extensive , &
selective
integer :: &
element , &
ip , &
grain
end type tDebugOptions
type ( tDebugOptions ) :: debugCrystallite
procedure ( integrateStateFPI ) , pointer :: integrateState
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integer ( kind ( PLASTICITY_undefined_ID ) ) , dimension ( : ) , allocatable :: &
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phase_plasticity !< plasticity of each phase
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integer ( kind ( SOURCE_undefined_ID ) ) , dimension ( : , : ) , allocatable :: &
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phase_source , & !< active sources mechanisms of each phase
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phase_kinematics !< active kinematic mechanisms of each phase
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integer , dimension ( : ) , allocatable , public :: & !< ToDo: should be protected (bug in Intel compiler)
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phase_Nsources , & !< number of source mechanisms active in each phase
phase_Nkinematics , & !< number of kinematic mechanisms active in each phase
phase_NstiffnessDegradations , & !< number of stiffness degradation mechanisms active in each phase
phase_plasticityInstance , & !< instance of particular plasticity of each phase
phase_elasticityInstance !< instance of particular elasticity of each phase
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logical , dimension ( : ) , allocatable , public :: & ! ToDo: should be protected (bug in Intel Compiler)
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phase_localPlasticity !< flags phases with local constitutive law
type ( tPlasticState ) , allocatable , dimension ( : ) , public :: &
plasticState
type ( tSourceState ) , allocatable , dimension ( : ) , public :: &
sourceState
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integer , public , protected :: &
constitutive_plasticity_maxSizeDotState , &
constitutive_source_maxSizeDotState
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interface
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module subroutine mech_init
end subroutine mech_init
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module subroutine damage_init
end subroutine damage_init
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module subroutine thermal_init
end subroutine thermal_init
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module function constitutive_collectDotState ( S , FArray , Fi , FpArray , subdt , ipc , ip , el , phase , of ) result ( broken )
integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el , & !< element
phase , &
of
real ( pReal ) , intent ( in ) :: &
subdt !< timestep
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 , homogenization_maxNconstituents , discretization_nIPs , discretization_Nelems ) :: &
FArray , & !< elastic deformation gradient
FpArray !< plastic deformation gradient
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
Fi !< intermediate deformation gradient
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
S !< 2nd Piola Kirchhoff stress (vector notation)
logical :: broken
end function constitutive_collectDotState
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module function constitutive_deltaState ( S , Fi , ipc , ip , el , phase , of ) result ( broken )
integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el , & !< element
phase , &
of
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
S , & !< 2nd Piola Kirchhoff stress
Fi !< intermediate deformation gradient
logical :: &
broken
end function constitutive_deltaState
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module function plastic_active ( plastic_label ) result ( active_plastic )
character ( len = * ) , intent ( in ) :: plastic_label
logical , dimension ( : ) , allocatable :: active_plastic
end function plastic_active
module function source_active ( source_label , src_length ) result ( active_source )
character ( len = * ) , intent ( in ) :: source_label
integer , intent ( in ) :: src_length
logical , dimension ( : , : ) , allocatable :: active_source
end function source_active
module function kinematics_active ( kinematics_label , kinematics_length ) result ( active_kinematics )
character ( len = * ) , intent ( in ) :: kinematics_label
integer , intent ( in ) :: kinematics_length
logical , dimension ( : , : ) , allocatable :: active_kinematics
end function kinematics_active
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module subroutine source_damage_anisoBrittle_dotState ( S , ipc , ip , el )
integer , intent ( in ) :: &
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ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
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real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
S
end subroutine source_damage_anisoBrittle_dotState
module subroutine source_damage_anisoDuctile_dotState ( ipc , ip , el )
integer , intent ( in ) :: &
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ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
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end subroutine source_damage_anisoDuctile_dotState
module subroutine source_damage_isoDuctile_dotState ( ipc , ip , el )
integer , intent ( in ) :: &
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ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
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end subroutine source_damage_isoDuctile_dotState
module subroutine source_thermal_externalheat_dotState ( phase , of )
integer , intent ( in ) :: &
phase , &
of
end subroutine source_thermal_externalheat_dotState
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module subroutine constitutive_damage_getRateAndItsTangents ( phiDot , dPhiDot_dPhi , phi , ip , el )
integer , intent ( in ) :: &
ip , & !< integration point number
el !< element number
real ( pReal ) , intent ( in ) :: &
phi !< damage parameter
real ( pReal ) , intent ( inout ) :: &
phiDot , &
dPhiDot_dPhi
end subroutine constitutive_damage_getRateAndItsTangents
module subroutine constitutive_thermal_getRateAndItsTangents ( TDot , dTDot_dT , T , S , Lp , ip , el )
integer , intent ( in ) :: &
ip , & !< integration point number
el !< element number
real ( pReal ) , intent ( in ) :: &
T
real ( pReal ) , intent ( in ) , dimension ( : , : , : , : , : ) :: &
S , & !< current 2nd Piola Kitchoff stress vector
Lp !< plastic velocity gradient
real ( pReal ) , intent ( inout ) :: &
TDot , &
dTDot_dT
end subroutine constitutive_thermal_getRateAndItsTangents
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module function plastic_dislotwin_homogenizedC ( ipc , ip , el ) result ( homogenizedC )
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real ( pReal ) , dimension ( 6 , 6 ) :: &
homogenizedC
integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
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end function plastic_dislotwin_homogenizedC
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module subroutine plastic_nonlocal_updateCompatibility ( orientation , instance , i , e )
integer , intent ( in ) :: &
instance , &
i , &
e
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type ( rotation ) , dimension ( 1 , discretization_nIPs , discretization_Nelems ) , intent ( in ) :: &
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orientation !< crystal orientation
end subroutine plastic_nonlocal_updateCompatibility
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module subroutine plastic_isotropic_LiAndItsTangent ( Li , dLi_dMi , Mi , instance , of )
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real ( pReal ) , dimension ( 3 , 3 ) , intent ( out ) :: &
Li !< inleastic velocity gradient
real ( pReal ) , dimension ( 3 , 3 , 3 , 3 ) , intent ( out ) :: &
dLi_dMi !< derivative of Li with respect to Mandel stress
real ( pReal ) , dimension ( 3 , 3 ) , intent ( in ) :: &
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Mi !< Mandel stress
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integer , intent ( in ) :: &
instance , &
of
end subroutine plastic_isotropic_LiAndItsTangent
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module subroutine kinematics_cleavage_opening_LiAndItsTangent ( Ld , dLd_dTstar , S , ipc , ip , el )
integer , intent ( in ) :: &
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ipc , & !< grain number
ip , & !< integration point number
el !< element number
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real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
S
real ( pReal ) , intent ( out ) , dimension ( 3 , 3 ) :: &
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Ld !< damage velocity gradient
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real ( pReal ) , intent ( out ) , dimension ( 3 , 3 , 3 , 3 ) :: &
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dLd_dTstar !< derivative of Ld with respect to Tstar (4th-order tensor)
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end subroutine kinematics_cleavage_opening_LiAndItsTangent
module subroutine kinematics_slipplane_opening_LiAndItsTangent ( Ld , dLd_dTstar , S , ipc , ip , el )
integer , intent ( in ) :: &
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ipc , & !< grain number
ip , & !< integration point number
el !< element number
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real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
S
real ( pReal ) , intent ( out ) , dimension ( 3 , 3 ) :: &
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Ld !< damage velocity gradient
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real ( pReal ) , intent ( out ) , dimension ( 3 , 3 , 3 , 3 ) :: &
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dLd_dTstar !< derivative of Ld with respect to Tstar (4th-order tensor)
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end subroutine kinematics_slipplane_opening_LiAndItsTangent
module subroutine kinematics_thermal_expansion_LiAndItsTangent ( Li , dLi_dTstar , ipc , ip , el )
integer , intent ( in ) :: &
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ipc , & !< grain number
ip , & !< integration point number
el !< element number
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real ( pReal ) , intent ( out ) , dimension ( 3 , 3 ) :: &
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Li !< thermal velocity gradient
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real ( pReal ) , intent ( out ) , dimension ( 3 , 3 , 3 , 3 ) :: &
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dLi_dTstar !< derivative of Li with respect to Tstar (4th-order tensor defined to be zero)
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end subroutine kinematics_thermal_expansion_LiAndItsTangent
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module subroutine source_damage_isoBrittle_deltaState ( C , Fe , ipc , ip , el )
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integer , intent ( in ) :: &
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ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
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real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
Fe
real ( pReal ) , intent ( in ) , dimension ( 6 , 6 ) :: &
C
end subroutine source_damage_isoBrittle_deltaState
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module subroutine plastic_results
end subroutine plastic_results
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module subroutine damage_results
end subroutine damage_results
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end interface
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interface constitutive_LpAndItsTangents
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module subroutine constitutive_plastic_LpAndItsTangents ( Lp , dLp_dS , dLp_dFi , &
S , Fi , ipc , ip , el )
integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
S , & !< 2nd Piola-Kirchhoff stress
Fi !< intermediate deformation gradient
real ( pReal ) , intent ( out ) , dimension ( 3 , 3 ) :: &
Lp !< plastic velocity gradient
real ( pReal ) , intent ( out ) , dimension ( 3 , 3 , 3 , 3 ) :: &
dLp_dS , &
dLp_dFi !< derivative of Lp with respect to Fi
end subroutine constitutive_plastic_LpAndItsTangents
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end interface constitutive_LpAndItsTangents
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interface constitutive_dependentState
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module subroutine constitutive_plastic_dependentState ( F , Fp , ipc , ip , el )
integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
F , & !< elastic deformation gradient
Fp !< plastic deformation gradient
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end subroutine constitutive_plastic_dependentState
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end interface constitutive_dependentState
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interface constitutive_SandItsTangents
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module subroutine constitutive_hooke_SandItsTangents ( S , dS_dFe , dS_dFi , Fe , Fi , ipc , ip , el )
integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
Fe , & !< elastic deformation gradient
Fi !< intermediate deformation gradient
real ( pReal ) , intent ( out ) , dimension ( 3 , 3 ) :: &
S !< 2nd Piola-Kirchhoff stress tensor
real ( pReal ) , intent ( out ) , dimension ( 3 , 3 , 3 , 3 ) :: &
dS_dFe , & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
end subroutine constitutive_hooke_SandItsTangents
end interface constitutive_SandItsTangents
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type ( tDebugOptions ) :: debugConstitutive
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public :: &
constitutive_init , &
constitutive_homogenizedC , &
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constitutive_LpAndItsTangents , &
constitutive_dependentState , &
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constitutive_LiAndItsTangents , &
constitutive_SandItsTangents , &
constitutive_collectDotState , &
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constitutive_collectDotState_source , &
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constitutive_deltaState , &
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constitutive_deltaState_source , &
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constitutive_damage_getRateAndItsTangents , &
constitutive_thermal_getRateAndItsTangents , &
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constitutive_results , &
constitutive_allocateState , &
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constitutive_forward , &
constitutive_restore , &
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plastic_nonlocal_updateCompatibility , &
plastic_active , &
source_active , &
kinematics_active
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public :: &
crystallite_init , &
crystallite_stress , &
crystallite_stressTangent , &
crystallite_orientations , &
crystallite_push33ToRef , &
crystallite_results , &
crystallite_restartWrite , &
crystallite_restartRead , &
crystallite_forward , &
crystallite_initializeRestorationPoints , &
crystallite_windForward , &
crystallite_restore
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contains
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!--------------------------------------------------------------------------------------------------
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!> @brief Initialze constitutive models for individual physics
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!--------------------------------------------------------------------------------------------------
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subroutine constitutive_init
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integer :: &
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p , & !< counter in phase loop
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s !< counter in source loop
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class ( tNode ) , pointer :: &
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debug_constitutive , &
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phases
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debug_constitutive = > config_debug % get ( 'constitutive' , defaultVal = emptyList )
debugConstitutive % basic = debug_constitutive % contains ( 'basic' )
debugConstitutive % extensive = debug_constitutive % contains ( 'extensive' )
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debugConstitutive % selective = debug_constitutive % contains ( 'selective' )
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debugConstitutive % element = config_debug % get_asInt ( 'element' , defaultVal = 1 )
debugConstitutive % ip = config_debug % get_asInt ( 'integrationpoint' , defaultVal = 1 )
debugConstitutive % grain = config_debug % get_asInt ( 'grain' , defaultVal = 1 )
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!--------------------------------------------------------------------------------------------------
! initialize constitutive laws
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call mech_init
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call damage_init
call thermal_init
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print '(/,a)' , ' <<<+- constitutive init -+>>>' ; flush ( IO_STDOUT )
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phases = > config_material % get ( 'phase' )
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constitutive_source_maxSizeDotState = 0
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PhaseLoop2 : do p = 1 , phases % length
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!--------------------------------------------------------------------------------------------------
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! partition and initialize state
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plasticState ( p ) % partitionedState0 = plasticState ( p ) % state0
plasticState ( p ) % state = plasticState ( p ) % partitionedState0
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forall ( s = 1 : phase_Nsources ( p ) )
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sourceState ( p ) % p ( s ) % partitionedState0 = sourceState ( p ) % p ( s ) % state0
sourceState ( p ) % p ( s ) % state = sourceState ( p ) % p ( s ) % partitionedState0
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end forall
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constitutive_source_maxSizeDotState = max ( constitutive_source_maxSizeDotState , &
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maxval ( sourceState ( p ) % p % sizeDotState ) )
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enddo PhaseLoop2
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constitutive_plasticity_maxSizeDotState = maxval ( plasticState % sizeDotState )
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end subroutine constitutive_init
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!--------------------------------------------------------------------------------------------------
!> @brief checks if a source mechanism is active or not
!--------------------------------------------------------------------------------------------------
module function source_active ( source_label , src_length ) result ( active_source )
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character ( len = * ) , intent ( in ) :: source_label !< name of source mechanism
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integer , intent ( in ) :: src_length !< max. number of sources in system
logical , dimension ( : , : ) , allocatable :: active_source
class ( tNode ) , pointer :: &
phases , &
phase , &
sources , &
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src
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integer :: p , s
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phases = > config_material % get ( 'phase' )
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allocate ( active_source ( src_length , phases % length ) , source = . false . )
do p = 1 , phases % length
phase = > phases % get ( p )
sources = > phase % get ( 'source' , defaultVal = emptyList )
do s = 1 , sources % length
src = > sources % get ( s )
if ( src % get_asString ( 'type' ) == source_label ) active_source ( s , p ) = . true .
enddo
enddo
end function source_active
!--------------------------------------------------------------------------------------------------
!> @brief checks if a kinematic mechanism is active or not
!--------------------------------------------------------------------------------------------------
module function kinematics_active ( kinematics_label , kinematics_length ) result ( active_kinematics )
character ( len = * ) , intent ( in ) :: kinematics_label !< name of kinematic mechanism
integer , intent ( in ) :: kinematics_length !< max. number of kinematics in system
logical , dimension ( : , : ) , allocatable :: active_kinematics
class ( tNode ) , pointer :: &
phases , &
phase , &
kinematics , &
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kinematics_type
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integer :: p , k
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phases = > config_material % get ( 'phase' )
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allocate ( active_kinematics ( kinematics_length , phases % length ) , source = . false . )
do p = 1 , phases % length
phase = > phases % get ( p )
kinematics = > phase % get ( 'kinematics' , defaultVal = emptyList )
do k = 1 , kinematics % length
kinematics_type = > kinematics % get ( k )
if ( kinematics_type % get_asString ( 'type' ) == kinematics_label ) active_kinematics ( k , p ) = . true .
enddo
enddo
end function kinematics_active
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!--------------------------------------------------------------------------------------------------
!> @brief returns the homogenize elasticity matrix
!> ToDo: homogenizedC66 would be more consistent
!--------------------------------------------------------------------------------------------------
function constitutive_homogenizedC ( ipc , ip , el )
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real ( pReal ) , dimension ( 6 , 6 ) :: &
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constitutive_homogenizedC
integer , intent ( in ) :: &
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ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
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plasticityType : select case ( phase_plasticity ( material_phaseAt ( ipc , el ) ) )
case ( PLASTICITY_DISLOTWIN_ID ) plasticityType
constitutive_homogenizedC = plastic_dislotwin_homogenizedC ( ipc , ip , el )
case default plasticityType
constitutive_homogenizedC = lattice_C66 ( 1 : 6 , 1 : 6 , material_phaseAt ( ipc , el ) )
end select plasticityType
end function constitutive_homogenizedC
openmp parallelization working again (at least for j2 and nonlocal constitutive model).
In order to keep it like that, please follow these simple rules:
DON'T use implicit array subscripts:
example: real, dimension(3,3) :: A,B
A(:,2) = B(:,1) <--- DON'T USE
A(1:3,2) = B(1:3,1) <--- BETTER USE
In many cases the use of explicit array subscripts is inevitable for parallelization. Additionally, it is an easy means to prevent memory leaks.
Enclose all write statements with the following:
!$OMP CRITICAL (write2out)
<your write statement>
!$OMP END CRITICAL (write2out)
Whenever you change something in the code and are not sure if it affects parallelization and leads to nonconforming behavior, please ask me and/or Franz to check this.
2011-03-17 16:16:17 +05:30
2014-11-01 00:33:08 +05:30
!--------------------------------------------------------------------------------------------------
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!> @brief contains the constitutive equation for calculating the velocity gradient
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! ToDo: MD: S is Mi?
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!--------------------------------------------------------------------------------------------------
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subroutine constitutive_LiAndItsTangents ( Li , dLi_dS , dLi_dFi , &
S , Fi , ipc , ip , el )
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integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el !< element
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
S !< 2nd Piola-Kirchhoff stress
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
Fi !< intermediate deformation gradient
real ( pReal ) , intent ( out ) , dimension ( 3 , 3 ) :: &
Li !< intermediate velocity gradient
real ( pReal ) , intent ( out ) , dimension ( 3 , 3 , 3 , 3 ) :: &
dLi_dS , & !< derivative of Li with respect to S
dLi_dFi
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real ( pReal ) , dimension ( 3 , 3 ) :: &
my_Li , & !< intermediate velocity gradient
FiInv , &
temp_33
real ( pReal ) , dimension ( 3 , 3 , 3 , 3 ) :: &
my_dLi_dS
real ( pReal ) :: &
detFi
integer :: &
k , i , j , &
instance , of
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Li = 0.0_pReal
dLi_dS = 0.0_pReal
dLi_dFi = 0.0_pReal
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plasticityType : select case ( phase_plasticity ( material_phaseAt ( ipc , el ) ) )
case ( PLASTICITY_isotropic_ID ) plasticityType
of = material_phasememberAt ( ipc , ip , el )
instance = phase_plasticityInstance ( material_phaseAt ( ipc , el ) )
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call plastic_isotropic_LiAndItsTangent ( my_Li , my_dLi_dS , S , instance , of )
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case default plasticityType
my_Li = 0.0_pReal
my_dLi_dS = 0.0_pReal
end select plasticityType
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Li = Li + my_Li
dLi_dS = dLi_dS + my_dLi_dS
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KinematicsLoop : do k = 1 , phase_Nkinematics ( material_phaseAt ( ipc , el ) )
kinematicsType : select case ( phase_kinematics ( k , material_phaseAt ( ipc , el ) ) )
case ( KINEMATICS_cleavage_opening_ID ) kinematicsType
call kinematics_cleavage_opening_LiAndItsTangent ( my_Li , my_dLi_dS , S , ipc , ip , el )
case ( KINEMATICS_slipplane_opening_ID ) kinematicsType
call kinematics_slipplane_opening_LiAndItsTangent ( my_Li , my_dLi_dS , S , ipc , ip , el )
case ( KINEMATICS_thermal_expansion_ID ) kinematicsType
call kinematics_thermal_expansion_LiAndItsTangent ( my_Li , my_dLi_dS , ipc , ip , el )
case default kinematicsType
my_Li = 0.0_pReal
my_dLi_dS = 0.0_pReal
end select kinematicsType
Li = Li + my_Li
dLi_dS = dLi_dS + my_dLi_dS
enddo KinematicsLoop
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FiInv = math_inv33 ( Fi )
detFi = math_det33 ( Fi )
Li = matmul ( matmul ( Fi , Li ) , FiInv ) * detFi !< push forward to intermediate configuration
temp_33 = matmul ( FiInv , Li )
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do i = 1 , 3 ; do j = 1 , 3
dLi_dS ( 1 : 3 , 1 : 3 , i , j ) = matmul ( matmul ( Fi , dLi_dS ( 1 : 3 , 1 : 3 , i , j ) ) , FiInv ) * detFi
dLi_dFi ( 1 : 3 , 1 : 3 , i , j ) = dLi_dFi ( 1 : 3 , 1 : 3 , i , j ) + Li * FiInv ( j , i )
dLi_dFi ( 1 : 3 , i , 1 : 3 , j ) = dLi_dFi ( 1 : 3 , i , 1 : 3 , j ) + math_I3 * temp_33 ( j , i ) + Li * FiInv ( j , i )
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enddo ; enddo
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end subroutine constitutive_LiAndItsTangents
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openmp parallelization working again (at least for j2 and nonlocal constitutive model).
In order to keep it like that, please follow these simple rules:
DON'T use implicit array subscripts:
example: real, dimension(3,3) :: A,B
A(:,2) = B(:,1) <--- DON'T USE
A(1:3,2) = B(1:3,1) <--- BETTER USE
In many cases the use of explicit array subscripts is inevitable for parallelization. Additionally, it is an easy means to prevent memory leaks.
Enclose all write statements with the following:
!$OMP CRITICAL (write2out)
<your write statement>
!$OMP END CRITICAL (write2out)
Whenever you change something in the code and are not sure if it affects parallelization and leads to nonconforming behavior, please ask me and/or Franz to check this.
2011-03-17 16:16:17 +05:30
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!--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the rate of change of microstructure
!--------------------------------------------------------------------------------------------------
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function constitutive_collectDotState_source ( S , ipc , ip , el , phase , of ) result ( broken )
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integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el , & !< element
phase , &
of
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
S !< 2nd Piola Kirchhoff stress (vector notation)
integer :: &
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i !< counter in source loop
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logical :: broken
broken = . false .
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SourceLoop : do i = 1 , phase_Nsources ( phase )
sourceType : select case ( phase_source ( i , phase ) )
case ( SOURCE_damage_anisoBrittle_ID ) sourceType
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call source_damage_anisoBrittle_dotState ( S , ipc , ip , el ) ! correct stress?
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case ( SOURCE_damage_isoDuctile_ID ) sourceType
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call source_damage_isoDuctile_dotState ( ipc , ip , el )
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case ( SOURCE_damage_anisoDuctile_ID ) sourceType
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call source_damage_anisoDuctile_dotState ( ipc , ip , el )
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case ( SOURCE_thermal_externalheat_ID ) sourceType
call source_thermal_externalheat_dotState ( phase , of )
end select sourceType
broken = broken . or . any ( IEEE_is_NaN ( sourceState ( phase ) % p ( i ) % dotState ( : , of ) ) )
enddo SourceLoop
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end function constitutive_collectDotState_source
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!--------------------------------------------------------------------------------------------------
!> @brief for constitutive models having an instantaneous change of state
!> will return false if delta state is not needed/supported by the constitutive model
!--------------------------------------------------------------------------------------------------
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function constitutive_deltaState_source ( Fe , ipc , ip , el , phase , of ) result ( broken )
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integer , intent ( in ) :: &
ipc , & !< component-ID of integration point
ip , & !< integration point
el , & !< element
phase , &
of
real ( pReal ) , intent ( in ) , dimension ( 3 , 3 ) :: &
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Fe !< elastic deformation gradient
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integer :: &
i , &
myOffset , &
mySize
logical :: &
broken
broken = . false .
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sourceLoop : do i = 1 , phase_Nsources ( phase )
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sourceType : select case ( phase_source ( i , phase ) )
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case ( SOURCE_damage_isoBrittle_ID ) sourceType
call source_damage_isoBrittle_deltaState ( constitutive_homogenizedC ( ipc , ip , el ) , Fe , &
ipc , ip , el )
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broken = any ( IEEE_is_NaN ( sourceState ( phase ) % p ( i ) % deltaState ( : , of ) ) )
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if ( . not . broken ) then
myOffset = sourceState ( phase ) % p ( i ) % offsetDeltaState
mySize = sourceState ( phase ) % p ( i ) % sizeDeltaState
sourceState ( phase ) % p ( i ) % state ( myOffset + 1 : myOffset + mySize , of ) = &
sourceState ( phase ) % p ( i ) % state ( myOffset + 1 : myOffset + mySize , of ) + sourceState ( phase ) % p ( i ) % deltaState ( 1 : mySize , of )
endif
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end select sourceType
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enddo SourceLoop
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end function constitutive_deltaState_source
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2014-09-22 23:45:19 +05:30
2020-08-15 19:32:10 +05:30
!--------------------------------------------------------------------------------------------------
!> @brief Allocate the components of the state structure for a given phase
!--------------------------------------------------------------------------------------------------
subroutine constitutive_allocateState ( state , &
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Nconstituents , sizeState , sizeDotState , sizeDeltaState )
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class ( tState ) , intent ( out ) :: &
state
integer , intent ( in ) :: &
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Nconstituents , &
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sizeState , &
sizeDotState , &
sizeDeltaState
state % sizeState = sizeState
state % sizeDotState = sizeDotState
state % sizeDeltaState = sizeDeltaState
state % offsetDeltaState = sizeState - sizeDeltaState ! deltaState occupies latter part of state by definition
allocate ( state % atol ( sizeState ) , source = 0.0_pReal )
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allocate ( state % state0 ( sizeState , Nconstituents ) , source = 0.0_pReal )
allocate ( state % partitionedState0 ( sizeState , Nconstituents ) , source = 0.0_pReal )
allocate ( state % subState0 ( sizeState , Nconstituents ) , source = 0.0_pReal )
allocate ( state % state ( sizeState , Nconstituents ) , source = 0.0_pReal )
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allocate ( state % dotState ( sizeDotState , Nconstituents ) , source = 0.0_pReal )
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allocate ( state % deltaState ( sizeDeltaState , Nconstituents ) , source = 0.0_pReal )
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end subroutine constitutive_allocateState
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!--------------------------------------------------------------------------------------------------
!> @brief Restore data after homog cutback.
!--------------------------------------------------------------------------------------------------
subroutine constitutive_restore ( i , e )
integer , intent ( in ) :: &
i , & !< integration point number
e !< element number
integer :: &
c , & !< constituent number
s
do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
do s = 1 , phase_Nsources ( material_phaseAt ( c , e ) )
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % state ( : , material_phasememberAt ( c , i , e ) ) = &
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % partitionedState0 ( : , material_phasememberAt ( c , i , e ) )
enddo
enddo
end subroutine constitutive_restore
!--------------------------------------------------------------------------------------------------
!> @brief Forward data after successful increment.
! ToDo: Any guessing for the current states possible?
!--------------------------------------------------------------------------------------------------
subroutine constitutive_forward
integer :: i , j
do i = 1 , size ( sourceState )
do j = 1 , phase_Nsources ( i )
sourceState ( i ) % p ( j ) % state0 = sourceState ( i ) % p ( j ) % state
enddo ; enddo
end subroutine constitutive_forward
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!--------------------------------------------------------------------------------------------------
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!> @brief writes constitutive results to HDF5 output file
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!--------------------------------------------------------------------------------------------------
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subroutine constitutive_results
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call plastic_results
call damage_results
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end subroutine constitutive_results
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!--------------------------------------------------------------------------------------------------
!> @brief allocates and initialize per grain variables
!--------------------------------------------------------------------------------------------------
subroutine crystallite_init
integer :: &
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Nconstituents , &
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p , &
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m , &
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c , & !< counter in integration point component loop
i , & !< counter in integration point loop
e , & !< counter in element loop
cMax , & !< maximum number of integration point components
iMax , & !< maximum number of integration points
eMax !< maximum number of elements
class ( tNode ) , pointer :: &
num_crystallite , &
debug_crystallite , & ! pointer to debug options for crystallite
phases , &
phase , &
mech
print '(/,a)' , ' <<<+- crystallite init -+>>>'
debug_crystallite = > config_debug % get ( 'crystallite' , defaultVal = emptyList )
debugCrystallite % extensive = debug_crystallite % contains ( 'extensive' )
cMax = homogenization_maxNconstituents
iMax = discretization_nIPs
eMax = discretization_Nelems
allocate ( crystallite_partitionedF ( 3 , 3 , cMax , iMax , eMax ) , source = 0.0_pReal )
allocate ( crystallite_S0 , &
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crystallite_F0 , crystallite_Fp0 , &
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crystallite_Li0 , crystallite_Lp0 , &
crystallite_partitionedS0 , &
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crystallite_partitionedF0 , crystallite_partitionedFp0 , &
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crystallite_partitionedLp0 , crystallite_partitionedLi0 , &
crystallite_S , crystallite_P , &
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crystallite_Fe , crystallite_Fp , &
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crystallite_Li , crystallite_Lp , &
crystallite_subF , crystallite_subF0 , &
crystallite_subFp0 , crystallite_subFi0 , &
source = crystallite_partitionedF )
allocate ( crystallite_dt ( cMax , iMax , eMax ) , source = 0.0_pReal )
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allocate ( crystallite_subdt , crystallite_subStep , &
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source = crystallite_dt )
allocate ( crystallite_orientation ( cMax , iMax , eMax ) )
allocate ( crystallite_requested ( cMax , iMax , eMax ) , source = . false . )
allocate ( crystallite_converged ( cMax , iMax , eMax ) , source = . true . )
num_crystallite = > config_numerics % get ( 'crystallite' , defaultVal = emptyDict )
num % subStepMinCryst = num_crystallite % get_asFloat ( 'subStepMin' , defaultVal = 1.0e-3_pReal )
num % subStepSizeCryst = num_crystallite % get_asFloat ( 'subStepSize' , defaultVal = 0.25_pReal )
num % stepIncreaseCryst = num_crystallite % get_asFloat ( 'stepIncrease' , defaultVal = 1.5_pReal )
num % subStepSizeLp = num_crystallite % get_asFloat ( 'subStepSizeLp' , defaultVal = 0.5_pReal )
num % subStepSizeLi = num_crystallite % get_asFloat ( 'subStepSizeLi' , defaultVal = 0.5_pReal )
num % rtol_crystalliteState = num_crystallite % get_asFloat ( 'rtol_State' , defaultVal = 1.0e-6_pReal )
num % rtol_crystalliteStress = num_crystallite % get_asFloat ( 'rtol_Stress' , defaultVal = 1.0e-6_pReal )
num % atol_crystalliteStress = num_crystallite % get_asFloat ( 'atol_Stress' , defaultVal = 1.0e-8_pReal )
num % iJacoLpresiduum = num_crystallite % get_asInt ( 'iJacoLpresiduum' , defaultVal = 1 )
num % nState = num_crystallite % get_asInt ( 'nState' , defaultVal = 20 )
num % nStress = num_crystallite % get_asInt ( 'nStress' , defaultVal = 40 )
if ( num % subStepMinCryst < = 0.0_pReal ) call IO_error ( 301 , ext_msg = 'subStepMinCryst' )
if ( num % subStepSizeCryst < = 0.0_pReal ) call IO_error ( 301 , ext_msg = 'subStepSizeCryst' )
if ( num % stepIncreaseCryst < = 0.0_pReal ) call IO_error ( 301 , ext_msg = 'stepIncreaseCryst' )
if ( num % subStepSizeLp < = 0.0_pReal ) call IO_error ( 301 , ext_msg = 'subStepSizeLp' )
if ( num % subStepSizeLi < = 0.0_pReal ) call IO_error ( 301 , ext_msg = 'subStepSizeLi' )
if ( num % rtol_crystalliteState < = 0.0_pReal ) call IO_error ( 301 , ext_msg = 'rtol_crystalliteState' )
if ( num % rtol_crystalliteStress < = 0.0_pReal ) call IO_error ( 301 , ext_msg = 'rtol_crystalliteStress' )
if ( num % atol_crystalliteStress < = 0.0_pReal ) call IO_error ( 301 , ext_msg = 'atol_crystalliteStress' )
if ( num % iJacoLpresiduum < 1 ) call IO_error ( 301 , ext_msg = 'iJacoLpresiduum' )
if ( num % nState < 1 ) call IO_error ( 301 , ext_msg = 'nState' )
if ( num % nStress < 1 ) call IO_error ( 301 , ext_msg = 'nStress' )
select case ( num_crystallite % get_asString ( 'integrator' , defaultVal = 'FPI' ) )
case ( 'FPI' )
integrateState = > integrateStateFPI
case ( 'Euler' )
integrateState = > integrateStateEuler
case ( 'AdaptiveEuler' )
integrateState = > integrateStateAdaptiveEuler
case ( 'RK4' )
integrateState = > integrateStateRK4
case ( 'RKCK45' )
integrateState = > integrateStateRKCK45
case default
call IO_error ( 301 , ext_msg = 'integrator' )
end select
phases = > config_material % get ( 'phase' )
allocate ( output_constituent ( phases % length ) )
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allocate ( constitutive_mech_Fi ( phases % length ) )
allocate ( constitutive_mech_Fi0 ( phases % length ) )
allocate ( constitutive_mech_partionedFi0 ( phases % length ) )
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do p = 1 , phases % length
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Nconstituents = count ( material_phaseAt == p ) * discretization_nIPs
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phase = > phases % get ( p )
mech = > phase % get ( 'mechanics' , defaultVal = emptyDict )
#if defined(__GFORTRAN__)
output_constituent ( p ) % label = output_asStrings ( mech )
#else
output_constituent ( p ) % label = mech % get_asStrings ( 'output' , defaultVal = emptyStringArray )
#endif
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allocate ( constitutive_mech_Fi ( p ) % data ( 3 , 3 , Nconstituents ) )
allocate ( constitutive_mech_Fi0 ( p ) % data ( 3 , 3 , Nconstituents ) )
allocate ( constitutive_mech_partionedFi0 ( p ) % data ( 3 , 3 , Nconstituents ) )
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enddo
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print '(a42,1x,i10)' , ' # of elements: ' , eMax
print '(a42,1x,i10)' , ' # of integration points/element: ' , iMax
print '(a42,1x,i10)' , 'max # of constituents/integration point: ' , cMax
flush ( IO_STDOUT )
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!$OMP PARALLEL DO PRIVATE(p,m)
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do e = FEsolving_execElem ( 1 ) , FEsolving_execElem ( 2 )
do i = FEsolving_execIP ( 1 ) , FEsolving_execIP ( 2 ) ; do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
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p = material_phaseAt ( i , e )
m = material_phaseMemberAt ( c , i , e )
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crystallite_Fp0 ( 1 : 3 , 1 : 3 , c , i , e ) = material_orientation0 ( c , i , e ) % asMatrix ( ) ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
crystallite_Fp0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Fp0 ( 1 : 3 , 1 : 3 , c , i , e ) &
/ math_det33 ( crystallite_Fp0 ( 1 : 3 , 1 : 3 , c , i , e ) ) ** ( 1.0_pReal / 3.0_pReal )
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constitutive_mech_Fi0 ( p ) % data ( 1 : 3 , 1 : 3 , m ) = math_I3
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crystallite_F0 ( 1 : 3 , 1 : 3 , c , i , e ) = math_I3
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crystallite_Fe ( 1 : 3 , 1 : 3 , c , i , e ) = math_inv33 ( matmul ( constitutive_mech_Fi0 ( p ) % data ( 1 : 3 , 1 : 3 , m ) , &
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crystallite_Fp0 ( 1 : 3 , 1 : 3 , c , i , e ) ) ) ! assuming that euler angles are given in internal strain free configuration
crystallite_Fp ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Fp0 ( 1 : 3 , 1 : 3 , c , i , e )
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , m ) = constitutive_mech_Fi0 ( p ) % data ( 1 : 3 , 1 : 3 , m )
constitutive_mech_partionedFi0 ( p ) % data ( 1 : 3 , 1 : 3 , m ) = constitutive_mech_Fi0 ( p ) % data ( 1 : 3 , 1 : 3 , m )
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crystallite_requested ( c , i , e ) = . true .
enddo ; enddo
enddo
!$OMP END PARALLEL DO
crystallite_partitionedFp0 = crystallite_Fp0
crystallite_partitionedF0 = crystallite_F0
crystallite_partitionedF = crystallite_F0
call crystallite_orientations ( )
!$OMP PARALLEL DO
do e = FEsolving_execElem ( 1 ) , FEsolving_execElem ( 2 )
do i = FEsolving_execIP ( 1 ) , FEsolving_execIP ( 2 )
do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
call constitutive_dependentState ( crystallite_partitionedF0 ( 1 : 3 , 1 : 3 , c , i , e ) , &
crystallite_partitionedFp0 ( 1 : 3 , 1 : 3 , c , i , e ) , &
c , i , e ) ! update dependent state variables to be consistent with basic states
enddo
enddo
enddo
!$OMP END PARALLEL DO
end subroutine crystallite_init
!--------------------------------------------------------------------------------------------------
!> @brief calculate stress (P)
!--------------------------------------------------------------------------------------------------
function crystallite_stress ( )
logical , dimension ( discretization_nIPs , discretization_Nelems ) :: crystallite_stress
real ( pReal ) :: &
formerSubStep
integer :: &
NiterationCrystallite , & ! number of iterations in crystallite loop
c , & !< counter in integration point component loop
i , & !< counter in integration point loop
e , & !< counter in element loop
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s , p , m
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logical , dimension ( homogenization_maxNconstituents , discretization_nIPs , discretization_Nelems ) :: todo !ToDo: need to set some values to false for different Ngrains
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real ( pReal ) , dimension ( homogenization_maxNconstituents , discretization_nIPs , discretization_Nelems ) :: subFrac !ToDo: need to set some values to false for different Ngrains
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real ( pReal ) , dimension ( : , : , : , : , : ) , allocatable :: &
subLp0 , & !< plastic velocity grad at start of crystallite inc
subLi0 !< intermediate velocity grad at start of crystallite inc
todo = . false .
subLp0 = crystallite_partitionedLp0
subLi0 = crystallite_partitionedLi0
!--------------------------------------------------------------------------------------------------
! initialize to starting condition
crystallite_subStep = 0.0_pReal
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!$OMP PARALLEL DO PRIVATE(p,m)
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elementLooping1 : do e = FEsolving_execElem ( 1 ) , FEsolving_execElem ( 2 )
do i = FEsolving_execIP ( 1 ) , FEsolving_execIP ( 2 ) ; do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
homogenizationRequestsCalculation : if ( crystallite_requested ( c , i , e ) ) then
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p = material_phaseAt ( i , e )
m = material_phaseMemberAt ( c , i , e )
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plasticState ( material_phaseAt ( c , e ) ) % subState0 ( : , material_phaseMemberAt ( c , i , e ) ) = &
plasticState ( material_phaseAt ( c , e ) ) % partitionedState0 ( : , material_phaseMemberAt ( c , i , e ) )
do s = 1 , phase_Nsources ( material_phaseAt ( c , e ) )
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % subState0 ( : , material_phaseMemberAt ( c , i , e ) ) = &
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % partitionedState0 ( : , material_phaseMemberAt ( c , i , e ) )
enddo
crystallite_subFp0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_partitionedFp0 ( 1 : 3 , 1 : 3 , c , i , e )
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crystallite_subFi0 ( 1 : 3 , 1 : 3 , c , i , e ) = constitutive_mech_partionedFi0 ( p ) % data ( 1 : 3 , 1 : 3 , m )
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crystallite_subF0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_partitionedF0 ( 1 : 3 , 1 : 3 , c , i , e )
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subFrac ( c , i , e ) = 0.0_pReal
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crystallite_subStep ( c , i , e ) = 1.0_pReal / num % subStepSizeCryst
todo ( c , i , e ) = . true .
crystallite_converged ( c , i , e ) = . false . ! pretend failed step of 1/subStepSizeCryst
endif homogenizationRequestsCalculation
enddo ; enddo
enddo elementLooping1
!$OMP END PARALLEL DO
NiterationCrystallite = 0
cutbackLooping : do while ( any ( todo ( : , FEsolving_execIP ( 1 ) : FEsolving_execIP ( 2 ) , FEsolving_execELem ( 1 ) : FEsolving_execElem ( 2 ) ) ) )
NiterationCrystallite = NiterationCrystallite + 1
#ifdef DEBUG
if ( debugCrystallite % extensive ) &
print '(a,i6)' , '<< CRYST stress >> crystallite iteration ' , NiterationCrystallite
#endif
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!$OMP PARALLEL DO PRIVATE(formerSubStep,p,m)
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elementLooping3 : do e = FEsolving_execElem ( 1 ) , FEsolving_execElem ( 2 )
do i = FEsolving_execIP ( 1 ) , FEsolving_execIP ( 2 )
do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
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p = material_phaseAt ( i , e )
m = material_phaseMemberAt ( c , i , e )
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!--------------------------------------------------------------------------------------------------
! wind forward
if ( crystallite_converged ( c , i , e ) ) then
formerSubStep = crystallite_subStep ( c , i , e )
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subFrac ( c , i , e ) = subFrac ( c , i , e ) + crystallite_subStep ( c , i , e )
crystallite_subStep ( c , i , e ) = min ( 1.0_pReal - subFrac ( c , i , e ) , &
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num % stepIncreaseCryst * crystallite_subStep ( c , i , e ) )
todo ( c , i , e ) = crystallite_subStep ( c , i , e ) > 0.0_pReal ! still time left to integrate on?
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if ( todo ( c , i , e ) ) then
crystallite_subF0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_subF ( 1 : 3 , 1 : 3 , c , i , e )
subLp0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Lp ( 1 : 3 , 1 : 3 , c , i , e )
subLi0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Li ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_subFp0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Fp ( 1 : 3 , 1 : 3 , c , i , e )
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crystallite_subFi0 ( 1 : 3 , 1 : 3 , c , i , e ) = constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , m )
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plasticState ( material_phaseAt ( c , e ) ) % subState0 ( : , material_phaseMemberAt ( c , i , e ) ) &
= plasticState ( material_phaseAt ( c , e ) ) % state ( : , material_phaseMemberAt ( c , i , e ) )
do s = 1 , phase_Nsources ( material_phaseAt ( c , e ) )
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % subState0 ( : , material_phaseMemberAt ( c , i , e ) ) &
= sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % state ( : , material_phaseMemberAt ( c , i , e ) )
enddo
endif
!--------------------------------------------------------------------------------------------------
! cut back (reduced time and restore)
else
crystallite_subStep ( c , i , e ) = num % subStepSizeCryst * crystallite_subStep ( c , i , e )
crystallite_Fp ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_subFp0 ( 1 : 3 , 1 : 3 , c , i , e )
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , m ) = crystallite_subFi0 ( 1 : 3 , 1 : 3 , c , i , e )
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crystallite_S ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_S0 ( 1 : 3 , 1 : 3 , c , i , e )
if ( crystallite_subStep ( c , i , e ) < 1.0_pReal ) then ! actual (not initial) cutback
crystallite_Lp ( 1 : 3 , 1 : 3 , c , i , e ) = subLp0 ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_Li ( 1 : 3 , 1 : 3 , c , i , e ) = subLi0 ( 1 : 3 , 1 : 3 , c , i , e )
endif
plasticState ( material_phaseAt ( c , e ) ) % state ( : , material_phaseMemberAt ( c , i , e ) ) &
= plasticState ( material_phaseAt ( c , e ) ) % subState0 ( : , material_phaseMemberAt ( c , i , e ) )
do s = 1 , phase_Nsources ( material_phaseAt ( c , e ) )
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % state ( : , material_phaseMemberAt ( c , i , e ) ) &
= sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % subState0 ( : , material_phaseMemberAt ( c , i , e ) )
enddo
! cant restore dotState here, since not yet calculated in first cutback after initialization
todo ( c , i , e ) = crystallite_subStep ( c , i , e ) > num % subStepMinCryst ! still on track or already done (beyond repair)
endif
!--------------------------------------------------------------------------------------------------
! prepare for integration
if ( todo ( c , i , e ) ) then
crystallite_subF ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_subF0 ( 1 : 3 , 1 : 3 , c , i , e ) &
+ crystallite_subStep ( c , i , e ) * ( crystallite_partitionedF ( 1 : 3 , 1 : 3 , c , i , e ) &
- crystallite_partitionedF0 ( 1 : 3 , 1 : 3 , c , i , e ) )
crystallite_Fe ( 1 : 3 , 1 : 3 , c , i , e ) = matmul ( crystallite_subF ( 1 : 3 , 1 : 3 , c , i , e ) , &
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math_inv33 ( matmul ( constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , m ) , &
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crystallite_Fp ( 1 : 3 , 1 : 3 , c , i , e ) ) ) )
crystallite_subdt ( c , i , e ) = crystallite_subStep ( c , i , e ) * crystallite_dt ( c , i , e )
crystallite_converged ( c , i , e ) = . false .
call integrateState ( c , i , e )
call integrateSourceState ( c , i , e )
endif
enddo
enddo
enddo elementLooping3
!$OMP END PARALLEL DO
!--------------------------------------------------------------------------------------------------
! integrate --- requires fully defined state array (basic + dependent state)
where ( . not . crystallite_converged . and . crystallite_subStep > num % subStepMinCryst ) & ! do not try non-converged but fully cutbacked any further
todo = . true . ! TODO: again unroll this into proper elementloop to avoid N^2 for single point evaluation
enddo cutbackLooping
! return whether converged or not
crystallite_stress = . false .
elementLooping5 : do e = FEsolving_execElem ( 1 ) , FEsolving_execElem ( 2 )
do i = FEsolving_execIP ( 1 ) , FEsolving_execIP ( 2 )
crystallite_stress ( i , e ) = all ( crystallite_converged ( : , i , e ) )
enddo
enddo elementLooping5
end function crystallite_stress
!--------------------------------------------------------------------------------------------------
!> @brief Backup data for homog cutback.
!--------------------------------------------------------------------------------------------------
subroutine crystallite_initializeRestorationPoints ( i , e )
integer , intent ( in ) :: &
i , & !< integration point number
e !< element number
integer :: &
c , & !< constituent number
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s , p , m
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p = material_phaseAt ( i , e )
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do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
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m = material_phaseMemberAt ( c , i , e )
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crystallite_partitionedFp0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Fp0 ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_partitionedLp0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Lp0 ( 1 : 3 , 1 : 3 , c , i , e )
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constitutive_mech_partionedFi0 ( p ) % data ( 1 : 3 , 1 : 3 , m ) = constitutive_mech_Fi0 ( p ) % data ( 1 : 3 , 1 : 3 , m )
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crystallite_partitionedLi0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Li0 ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_partitionedF0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_F0 ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_partitionedS0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_S0 ( 1 : 3 , 1 : 3 , c , i , e )
plasticState ( material_phaseAt ( c , e ) ) % partitionedState0 ( : , material_phasememberAt ( c , i , e ) ) = &
plasticState ( material_phaseAt ( c , e ) ) % state0 ( : , material_phasememberAt ( c , i , e ) )
do s = 1 , phase_Nsources ( material_phaseAt ( c , e ) )
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % partitionedState0 ( : , material_phasememberAt ( c , i , e ) ) = &
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % state0 ( : , material_phasememberAt ( c , i , e ) )
enddo
enddo
end subroutine crystallite_initializeRestorationPoints
!--------------------------------------------------------------------------------------------------
!> @brief Wind homog inc forward.
!--------------------------------------------------------------------------------------------------
subroutine crystallite_windForward ( i , e )
integer , intent ( in ) :: &
i , & !< integration point number
e !< element number
integer :: &
c , & !< constituent number
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s , p , m
p = material_phaseAt ( i , e )
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do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
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m = material_phaseMemberAt ( c , i , e )
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crystallite_partitionedF0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_partitionedF ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_partitionedFp0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Fp ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_partitionedLp0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Lp ( 1 : 3 , 1 : 3 , c , i , e )
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constitutive_mech_partionedFi0 ( p ) % data ( 1 : 3 , 1 : 3 , m ) = constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , m )
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crystallite_partitionedLi0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_Li ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_partitionedS0 ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_S ( 1 : 3 , 1 : 3 , c , i , e )
plasticState ( material_phaseAt ( c , e ) ) % partitionedState0 ( : , material_phasememberAt ( c , i , e ) ) = &
plasticState ( material_phaseAt ( c , e ) ) % state ( : , material_phasememberAt ( c , i , e ) )
do s = 1 , phase_Nsources ( material_phaseAt ( c , e ) )
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % partitionedState0 ( : , material_phasememberAt ( c , i , e ) ) = &
sourceState ( material_phaseAt ( c , e ) ) % p ( s ) % state ( : , material_phasememberAt ( c , i , e ) )
enddo
enddo
end subroutine crystallite_windForward
!--------------------------------------------------------------------------------------------------
!> @brief Restore data after homog cutback.
!--------------------------------------------------------------------------------------------------
subroutine crystallite_restore ( i , e , includeL )
integer , intent ( in ) :: &
i , & !< integration point number
e !< element number
logical , intent ( in ) :: &
includeL !< protect agains fake cutback
integer :: &
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c , p , m !< constituent number
p = material_phaseAt ( i , e )
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do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
if ( includeL ) then
crystallite_Lp ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_partitionedLp0 ( 1 : 3 , 1 : 3 , c , i , e )
crystallite_Li ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_partitionedLi0 ( 1 : 3 , 1 : 3 , c , i , e )
endif ! maybe protecting everything from overwriting makes more sense
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m = material_phaseMemberAt ( c , i , e )
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crystallite_Fp ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_partitionedFp0 ( 1 : 3 , 1 : 3 , c , i , e )
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , m ) = constitutive_mech_partionedFi0 ( p ) % data ( 1 : 3 , 1 : 3 , m )
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crystallite_S ( 1 : 3 , 1 : 3 , c , i , e ) = crystallite_partitionedS0 ( 1 : 3 , 1 : 3 , c , i , e )
plasticState ( material_phaseAt ( c , e ) ) % state ( : , material_phasememberAt ( c , i , e ) ) = &
plasticState ( material_phaseAt ( c , e ) ) % partitionedState0 ( : , material_phasememberAt ( c , i , e ) )
enddo
end subroutine crystallite_restore
!--------------------------------------------------------------------------------------------------
!> @brief Calculate tangent (dPdF).
!--------------------------------------------------------------------------------------------------
function crystallite_stressTangent ( c , i , e ) result ( dPdF )
real ( pReal ) , dimension ( 3 , 3 , 3 , 3 ) :: dPdF
integer , intent ( in ) :: &
c , & !< counter in constituent loop
i , & !< counter in integration point loop
e !< counter in element loop
integer :: &
o , &
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p , pp , m
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real ( pReal ) , dimension ( 3 , 3 ) :: devNull , &
invSubFp0 , invSubFi0 , invFp , invFi , &
temp_33_1 , temp_33_2 , temp_33_3 , temp_33_4
real ( pReal ) , dimension ( 3 , 3 , 3 , 3 ) :: dSdFe , &
dSdF , &
dSdFi , &
dLidS , & ! tangent in lattice configuration
dLidFi , &
dLpdS , &
dLpdFi , &
dFidS , &
dFpinvdF , &
rhs_3333 , &
lhs_3333 , &
temp_3333
real ( pReal ) , dimension ( 9 , 9 ) :: temp_99
logical :: error
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pp = material_phaseAt ( i , e )
m = material_phaseMemberAt ( c , i , e )
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call constitutive_SandItsTangents ( devNull , dSdFe , dSdFi , &
crystallite_Fe ( 1 : 3 , 1 : 3 , c , i , e ) , &
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constitutive_mech_Fi ( pp ) % data ( 1 : 3 , 1 : 3 , m ) , c , i , e )
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call constitutive_LiAndItsTangents ( devNull , dLidS , dLidFi , &
crystallite_S ( 1 : 3 , 1 : 3 , c , i , e ) , &
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constitutive_mech_Fi ( pp ) % data ( 1 : 3 , 1 : 3 , m ) , &
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c , i , e )
invFp = math_inv33 ( crystallite_Fp ( 1 : 3 , 1 : 3 , c , i , e ) )
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invFi = math_inv33 ( constitutive_mech_Fi ( pp ) % data ( 1 : 3 , 1 : 3 , m ) )
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invSubFp0 = math_inv33 ( crystallite_subFp0 ( 1 : 3 , 1 : 3 , c , i , e ) )
invSubFi0 = math_inv33 ( crystallite_subFi0 ( 1 : 3 , 1 : 3 , c , i , e ) )
if ( sum ( abs ( dLidS ) ) < tol_math_check ) then
dFidS = 0.0_pReal
else
lhs_3333 = 0.0_pReal ; rhs_3333 = 0.0_pReal
do o = 1 , 3 ; do p = 1 , 3
lhs_3333 ( 1 : 3 , 1 : 3 , o , p ) = lhs_3333 ( 1 : 3 , 1 : 3 , o , p ) &
+ crystallite_subdt ( c , i , e ) * matmul ( invSubFi0 , dLidFi ( 1 : 3 , 1 : 3 , o , p ) )
lhs_3333 ( 1 : 3 , o , 1 : 3 , p ) = lhs_3333 ( 1 : 3 , o , 1 : 3 , p ) &
+ invFi * invFi ( p , o )
rhs_3333 ( 1 : 3 , 1 : 3 , o , p ) = rhs_3333 ( 1 : 3 , 1 : 3 , o , p ) &
- crystallite_subdt ( c , i , e ) * matmul ( invSubFi0 , dLidS ( 1 : 3 , 1 : 3 , o , p ) )
enddo ; enddo
call math_invert ( temp_99 , error , math_3333to99 ( lhs_3333 ) )
if ( error ) then
call IO_warning ( warning_ID = 600 , el = e , ip = i , g = c , &
ext_msg = 'inversion error in analytic tangent calculation' )
dFidS = 0.0_pReal
else
dFidS = math_mul3333xx3333 ( math_99to3333 ( temp_99 ) , rhs_3333 )
endif
dLidS = math_mul3333xx3333 ( dLidFi , dFidS ) + dLidS
endif
call constitutive_LpAndItsTangents ( devNull , dLpdS , dLpdFi , &
crystallite_S ( 1 : 3 , 1 : 3 , c , i , e ) , &
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constitutive_mech_Fi ( pp ) % data ( 1 : 3 , 1 : 3 , m ) , c , i , e )
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dLpdS = math_mul3333xx3333 ( dLpdFi , dFidS ) + dLpdS
!--------------------------------------------------------------------------------------------------
! calculate dSdF
temp_33_1 = transpose ( matmul ( invFp , invFi ) )
temp_33_2 = matmul ( crystallite_subF ( 1 : 3 , 1 : 3 , c , i , e ) , invSubFp0 )
temp_33_3 = matmul ( matmul ( crystallite_subF ( 1 : 3 , 1 : 3 , c , i , e ) , invFp ) , invSubFi0 )
do o = 1 , 3 ; do p = 1 , 3
rhs_3333 ( p , o , 1 : 3 , 1 : 3 ) = matmul ( dSdFe ( p , o , 1 : 3 , 1 : 3 ) , temp_33_1 )
temp_3333 ( 1 : 3 , 1 : 3 , p , o ) = matmul ( matmul ( temp_33_2 , dLpdS ( 1 : 3 , 1 : 3 , p , o ) ) , invFi ) &
+ matmul ( temp_33_3 , dLidS ( 1 : 3 , 1 : 3 , p , o ) )
enddo ; enddo
lhs_3333 = crystallite_subdt ( c , i , e ) * math_mul3333xx3333 ( dSdFe , temp_3333 ) &
+ math_mul3333xx3333 ( dSdFi , dFidS )
call math_invert ( temp_99 , error , math_eye ( 9 ) + math_3333to99 ( lhs_3333 ) )
if ( error ) then
call IO_warning ( warning_ID = 600 , el = e , ip = i , g = c , &
ext_msg = 'inversion error in analytic tangent calculation' )
dSdF = rhs_3333
else
dSdF = math_mul3333xx3333 ( math_99to3333 ( temp_99 ) , rhs_3333 )
endif
!--------------------------------------------------------------------------------------------------
! calculate dFpinvdF
temp_3333 = math_mul3333xx3333 ( dLpdS , dSdF )
do o = 1 , 3 ; do p = 1 , 3
dFpinvdF ( 1 : 3 , 1 : 3 , p , o ) = - crystallite_subdt ( c , i , e ) &
* matmul ( invSubFp0 , matmul ( temp_3333 ( 1 : 3 , 1 : 3 , p , o ) , invFi ) )
enddo ; enddo
!--------------------------------------------------------------------------------------------------
! assemble dPdF
temp_33_1 = matmul ( crystallite_S ( 1 : 3 , 1 : 3 , c , i , e ) , transpose ( invFp ) )
temp_33_2 = matmul ( invFp , temp_33_1 )
temp_33_3 = matmul ( crystallite_subF ( 1 : 3 , 1 : 3 , c , i , e ) , invFp )
temp_33_4 = matmul ( temp_33_3 , crystallite_S ( 1 : 3 , 1 : 3 , c , i , e ) )
dPdF = 0.0_pReal
do p = 1 , 3
dPdF ( p , 1 : 3 , p , 1 : 3 ) = transpose ( temp_33_2 )
enddo
do o = 1 , 3 ; do p = 1 , 3
dPdF ( 1 : 3 , 1 : 3 , p , o ) = dPdF ( 1 : 3 , 1 : 3 , p , o ) &
+ matmul ( matmul ( crystallite_subF ( 1 : 3 , 1 : 3 , c , i , e ) , &
dFpinvdF ( 1 : 3 , 1 : 3 , p , o ) ) , temp_33_1 ) &
+ matmul ( matmul ( temp_33_3 , dSdF ( 1 : 3 , 1 : 3 , p , o ) ) , &
transpose ( invFp ) ) &
+ matmul ( temp_33_4 , transpose ( dFpinvdF ( 1 : 3 , 1 : 3 , p , o ) ) )
enddo ; enddo
end function crystallite_stressTangent
!--------------------------------------------------------------------------------------------------
!> @brief calculates orientations
!--------------------------------------------------------------------------------------------------
subroutine crystallite_orientations
integer &
c , & !< counter in integration point component loop
i , & !< counter in integration point loop
e !< counter in element loop
!$OMP PARALLEL DO
do e = FEsolving_execElem ( 1 ) , FEsolving_execElem ( 2 )
do i = FEsolving_execIP ( 1 ) , FEsolving_execIP ( 2 )
do c = 1 , homogenization_Nconstituents ( material_homogenizationAt ( e ) )
call crystallite_orientation ( c , i , e ) % fromMatrix ( transpose ( math_rotationalPart ( crystallite_Fe ( 1 : 3 , 1 : 3 , c , i , e ) ) ) )
enddo ; enddo ; enddo
!$OMP END PARALLEL DO
nonlocalPresent : if ( any ( plasticState % nonlocal ) ) then
!$OMP PARALLEL DO
do e = FEsolving_execElem ( 1 ) , FEsolving_execElem ( 2 )
if ( plasticState ( material_phaseAt ( 1 , e ) ) % nonlocal ) then
do i = FEsolving_execIP ( 1 ) , FEsolving_execIP ( 2 )
call plastic_nonlocal_updateCompatibility ( crystallite_orientation , &
phase_plasticityInstance ( material_phaseAt ( 1 , e ) ) , i , e )
enddo
endif
enddo
!$OMP END PARALLEL DO
endif nonlocalPresent
end subroutine crystallite_orientations
!--------------------------------------------------------------------------------------------------
!> @brief Map 2nd order tensor to reference config
!--------------------------------------------------------------------------------------------------
function crystallite_push33ToRef ( ipc , ip , el , tensor33 )
real ( pReal ) , dimension ( 3 , 3 ) :: crystallite_push33ToRef
real ( pReal ) , dimension ( 3 , 3 ) , intent ( in ) :: tensor33
real ( pReal ) , dimension ( 3 , 3 ) :: T
integer , intent ( in ) :: &
el , &
ip , &
ipc
T = matmul ( material_orientation0 ( ipc , ip , el ) % asMatrix ( ) , & ! ToDo: initial orientation correct?
transpose ( math_inv33 ( crystallite_subF ( 1 : 3 , 1 : 3 , ipc , ip , el ) ) ) )
crystallite_push33ToRef = matmul ( transpose ( T ) , matmul ( tensor33 , T ) )
end function crystallite_push33ToRef
!--------------------------------------------------------------------------------------------------
!> @brief writes crystallite results to HDF5 output file
!--------------------------------------------------------------------------------------------------
subroutine crystallite_results
integer :: p , o
real ( pReal ) , allocatable , dimension ( : , : , : ) :: selected_tensors
real ( pReal ) , allocatable , dimension ( : , : ) :: selected_rotations
character ( len = : ) , allocatable :: group , structureLabel
do p = 1 , size ( material_name_phase )
group = trim ( 'current/phase' ) / / '/' / / trim ( material_name_phase ( p ) ) / / '/mechanics'
call results_closeGroup ( results_addGroup ( group ) )
do o = 1 , size ( output_constituent ( p ) % label )
select case ( output_constituent ( p ) % label ( o ) )
case ( 'F' )
selected_tensors = select_tensors ( crystallite_partitionedF , p )
call results_writeDataset ( group , selected_tensors , output_constituent ( p ) % label ( o ) , &
'deformation gradient' , '1' )
case ( 'F_e' )
selected_tensors = select_tensors ( crystallite_Fe , p )
call results_writeDataset ( group , selected_tensors , output_constituent ( p ) % label ( o ) , &
'elastic deformation gradient' , '1' )
case ( 'F_p' )
selected_tensors = select_tensors ( crystallite_Fp , p )
call results_writeDataset ( group , selected_tensors , output_constituent ( p ) % label ( o ) , &
'plastic deformation gradient' , '1' )
case ( 'F_i' )
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call results_writeDataset ( group , constitutive_mech_Fi ( p ) % data , output_constituent ( p ) % label ( o ) , &
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'inelastic deformation gradient' , '1' )
case ( 'L_p' )
selected_tensors = select_tensors ( crystallite_Lp , p )
call results_writeDataset ( group , selected_tensors , output_constituent ( p ) % label ( o ) , &
'plastic velocity gradient' , '1/s' )
case ( 'L_i' )
selected_tensors = select_tensors ( crystallite_Li , p )
call results_writeDataset ( group , selected_tensors , output_constituent ( p ) % label ( o ) , &
'inelastic velocity gradient' , '1/s' )
case ( 'P' )
selected_tensors = select_tensors ( crystallite_P , p )
call results_writeDataset ( group , selected_tensors , output_constituent ( p ) % label ( o ) , &
'First Piola-Kirchhoff stress' , 'Pa' )
case ( 'S' )
selected_tensors = select_tensors ( crystallite_S , p )
call results_writeDataset ( group , selected_tensors , output_constituent ( p ) % label ( o ) , &
'Second Piola-Kirchhoff stress' , 'Pa' )
case ( 'O' )
select case ( lattice_structure ( p ) )
case ( lattice_ISO_ID )
structureLabel = 'aP'
case ( lattice_FCC_ID )
structureLabel = 'cF'
case ( lattice_BCC_ID )
structureLabel = 'cI'
case ( lattice_BCT_ID )
structureLabel = 'tI'
case ( lattice_HEX_ID )
structureLabel = 'hP'
case ( lattice_ORT_ID )
structureLabel = 'oP'
end select
selected_rotations = select_rotations ( crystallite_orientation , p )
call results_writeDataset ( group , selected_rotations , output_constituent ( p ) % label ( o ) , &
'crystal orientation as quaternion' , 'q_0 <q_1 q_2 q_3>' )
call results_addAttribute ( 'Lattice' , structureLabel , group / / '/' / / output_constituent ( p ) % label ( o ) )
end select
enddo
enddo
contains
!------------------------------------------------------------------------------------------------
!> @brief select tensors for output
!------------------------------------------------------------------------------------------------
function select_tensors ( dataset , instance )
integer , intent ( in ) :: instance
real ( pReal ) , dimension ( : , : , : , : , : ) , intent ( in ) :: dataset
real ( pReal ) , allocatable , dimension ( : , : , : ) :: select_tensors
integer :: e , i , c , j
allocate ( select_tensors ( 3 , 3 , count ( material_phaseAt == instance ) * discretization_nIPs ) )
j = 0
do e = 1 , size ( material_phaseAt , 2 )
do i = 1 , discretization_nIPs
do c = 1 , size ( material_phaseAt , 1 ) !ToDo: this needs to be changed for varying Ngrains
if ( material_phaseAt ( c , e ) == instance ) then
j = j + 1
select_tensors ( 1 : 3 , 1 : 3 , j ) = dataset ( 1 : 3 , 1 : 3 , c , i , e )
endif
enddo
enddo
enddo
end function select_tensors
!--------------------------------------------------------------------------------------------------
!> @brief select rotations for output
!--------------------------------------------------------------------------------------------------
function select_rotations ( dataset , instance )
integer , intent ( in ) :: instance
type ( rotation ) , dimension ( : , : , : ) , intent ( in ) :: dataset
real ( pReal ) , allocatable , dimension ( : , : ) :: select_rotations
integer :: e , i , c , j
allocate ( select_rotations ( 4 , count ( material_phaseAt == instance ) * homogenization_maxNconstituents * discretization_nIPs ) )
j = 0
do e = 1 , size ( material_phaseAt , 2 )
do i = 1 , discretization_nIPs
do c = 1 , size ( material_phaseAt , 1 ) !ToDo: this needs to be changed for varying Ngrains
if ( material_phaseAt ( c , e ) == instance ) then
j = j + 1
select_rotations ( 1 : 4 , j ) = dataset ( c , i , e ) % asQuaternion ( )
endif
enddo
enddo
enddo
end function select_rotations
end subroutine crystallite_results
!--------------------------------------------------------------------------------------------------
!> @brief calculation of stress (P) with time integration based on a residuum in Lp and
!> intermediate acceleration of the Newton-Raphson correction
!--------------------------------------------------------------------------------------------------
function integrateStress ( ipc , ip , el , timeFraction ) result ( broken )
integer , intent ( in ) :: el , & ! element index
ip , & ! integration point index
ipc ! grain index
real ( pReal ) , optional , intent ( in ) :: timeFraction ! fraction of timestep
real ( pReal ) , dimension ( 3 , 3 ) :: F , & ! deformation gradient at end of timestep
Fp_new , & ! plastic deformation gradient at end of timestep
invFp_new , & ! inverse of Fp_new
invFp_current , & ! inverse of Fp_current
Lpguess , & ! current guess for plastic velocity gradient
Lpguess_old , & ! known last good guess for plastic velocity gradient
Lp_constitutive , & ! plastic velocity gradient resulting from constitutive law
residuumLp , & ! current residuum of plastic velocity gradient
residuumLp_old , & ! last residuum of plastic velocity gradient
deltaLp , & ! direction of next guess
Fi_new , & ! gradient of intermediate deformation stages
invFi_new , &
invFi_current , & ! inverse of Fi_current
Liguess , & ! current guess for intermediate velocity gradient
Liguess_old , & ! known last good guess for intermediate velocity gradient
Li_constitutive , & ! intermediate velocity gradient resulting from constitutive law
residuumLi , & ! current residuum of intermediate velocity gradient
residuumLi_old , & ! last residuum of intermediate velocity gradient
deltaLi , & ! direction of next guess
Fe , & ! elastic deformation gradient
S , & ! 2nd Piola-Kirchhoff Stress in plastic (lattice) configuration
A , &
B , &
temp_33
real ( pReal ) , dimension ( 9 ) :: temp_9 ! needed for matrix inversion by LAPACK
integer , dimension ( 9 ) :: devNull_9 ! needed for matrix inversion by LAPACK
real ( pReal ) , dimension ( 9 , 9 ) :: dRLp_dLp , & ! partial derivative of residuum (Jacobian for Newton-Raphson scheme)
dRLi_dLi ! partial derivative of residuumI (Jacobian for Newton-Raphson scheme)
real ( pReal ) , dimension ( 3 , 3 , 3 , 3 ) :: dS_dFe , & ! partial derivative of 2nd Piola-Kirchhoff stress
dS_dFi , &
dFe_dLp , & ! partial derivative of elastic deformation gradient
dFe_dLi , &
dFi_dLi , &
dLp_dFi , &
dLi_dFi , &
dLp_dS , &
dLi_dS
real ( pReal ) steplengthLp , &
steplengthLi , &
dt , & ! time increment
atol_Lp , &
atol_Li , &
devNull
integer NiterationStressLp , & ! number of stress integrations
NiterationStressLi , & ! number of inner stress integrations
ierr , & ! error indicator for LAPACK
o , &
p , &
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m , &
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jacoCounterLp , &
jacoCounterLi ! counters to check for Jacobian update
logical :: error , broken
broken = . true .
if ( present ( timeFraction ) ) then
dt = crystallite_subdt ( ipc , ip , el ) * timeFraction
F = crystallite_subF0 ( 1 : 3 , 1 : 3 , ipc , ip , el ) &
+ ( crystallite_subF ( 1 : 3 , 1 : 3 , ipc , ip , el ) - crystallite_subF0 ( 1 : 3 , 1 : 3 , ipc , ip , el ) ) * timeFraction
else
dt = crystallite_subdt ( ipc , ip , el )
F = crystallite_subF ( 1 : 3 , 1 : 3 , ipc , ip , el )
endif
call constitutive_dependentState ( crystallite_partitionedF ( 1 : 3 , 1 : 3 , ipc , ip , el ) , &
crystallite_Fp ( 1 : 3 , 1 : 3 , ipc , ip , el ) , ipc , ip , el )
Lpguess = crystallite_Lp ( 1 : 3 , 1 : 3 , ipc , ip , el ) ! take as first guess
Liguess = crystallite_Li ( 1 : 3 , 1 : 3 , ipc , ip , el ) ! take as first guess
call math_invert33 ( invFp_current , devNull , error , crystallite_subFp0 ( 1 : 3 , 1 : 3 , ipc , ip , el ) )
if ( error ) return ! error
call math_invert33 ( invFi_current , devNull , error , crystallite_subFi0 ( 1 : 3 , 1 : 3 , ipc , ip , el ) )
if ( error ) return ! error
A = matmul ( F , invFp_current ) ! intermediate tensor needed later to calculate dFe_dLp
jacoCounterLi = 0
steplengthLi = 1.0_pReal
residuumLi_old = 0.0_pReal
Liguess_old = Liguess
NiterationStressLi = 0
LiLoop : do
NiterationStressLi = NiterationStressLi + 1
if ( NiterationStressLi > num % nStress ) return ! error
invFi_new = matmul ( invFi_current , math_I3 - dt * Liguess )
Fi_new = math_inv33 ( invFi_new )
jacoCounterLp = 0
steplengthLp = 1.0_pReal
residuumLp_old = 0.0_pReal
Lpguess_old = Lpguess
NiterationStressLp = 0
LpLoop : do
NiterationStressLp = NiterationStressLp + 1
if ( NiterationStressLp > num % nStress ) return ! error
B = math_I3 - dt * Lpguess
Fe = matmul ( matmul ( A , B ) , invFi_new )
call constitutive_SandItsTangents ( S , dS_dFe , dS_dFi , &
Fe , Fi_new , ipc , ip , el )
call constitutive_LpAndItsTangents ( Lp_constitutive , dLp_dS , dLp_dFi , &
S , Fi_new , ipc , ip , el )
!* update current residuum and check for convergence of loop
atol_Lp = max ( num % rtol_crystalliteStress * max ( norm2 ( Lpguess ) , norm2 ( Lp_constitutive ) ) , & ! absolute tolerance from largest acceptable relative error
num % atol_crystalliteStress ) ! minimum lower cutoff
residuumLp = Lpguess - Lp_constitutive
if ( any ( IEEE_is_NaN ( residuumLp ) ) ) then
return ! error
elseif ( norm2 ( residuumLp ) < atol_Lp ) then ! converged if below absolute tolerance
exit LpLoop
elseif ( NiterationStressLp == 1 . or . norm2 ( residuumLp ) < norm2 ( residuumLp_old ) ) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
residuumLp_old = residuumLp ! ...remember old values and...
Lpguess_old = Lpguess
steplengthLp = 1.0_pReal ! ...proceed with normal step length (calculate new search direction)
else ! not converged and residuum not improved...
steplengthLp = num % subStepSizeLp * steplengthLp ! ...try with smaller step length in same direction
Lpguess = Lpguess_old &
+ deltaLp * stepLengthLp
cycle LpLoop
endif
calculateJacobiLi : if ( mod ( jacoCounterLp , num % iJacoLpresiduum ) == 0 ) then
jacoCounterLp = jacoCounterLp + 1
do o = 1 , 3 ; do p = 1 , 3
dFe_dLp ( o , 1 : 3 , p , 1 : 3 ) = - dt * A ( o , p ) * transpose ( invFi_new ) ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
enddo ; enddo
dRLp_dLp = math_eye ( 9 ) &
- math_3333to99 ( math_mul3333xx3333 ( math_mul3333xx3333 ( dLp_dS , dS_dFe ) , dFe_dLp ) )
temp_9 = math_33to9 ( residuumLp )
call dgesv ( 9 , 1 , dRLp_dLp , 9 , devNull_9 , temp_9 , 9 , ierr ) ! solve dRLp/dLp * delta Lp = -res for delta Lp
if ( ierr / = 0 ) return ! error
deltaLp = - math_9to33 ( temp_9 )
endif calculateJacobiLi
Lpguess = Lpguess &
+ deltaLp * steplengthLp
enddo LpLoop
call constitutive_LiAndItsTangents ( Li_constitutive , dLi_dS , dLi_dFi , &
S , Fi_new , ipc , ip , el )
!* update current residuum and check for convergence of loop
atol_Li = max ( num % rtol_crystalliteStress * max ( norm2 ( Liguess ) , norm2 ( Li_constitutive ) ) , & ! absolute tolerance from largest acceptable relative error
num % atol_crystalliteStress ) ! minimum lower cutoff
residuumLi = Liguess - Li_constitutive
if ( any ( IEEE_is_NaN ( residuumLi ) ) ) then
return ! error
elseif ( norm2 ( residuumLi ) < atol_Li ) then ! converged if below absolute tolerance
exit LiLoop
elseif ( NiterationStressLi == 1 . or . norm2 ( residuumLi ) < norm2 ( residuumLi_old ) ) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
residuumLi_old = residuumLi ! ...remember old values and...
Liguess_old = Liguess
steplengthLi = 1.0_pReal ! ...proceed with normal step length (calculate new search direction)
else ! not converged and residuum not improved...
steplengthLi = num % subStepSizeLi * steplengthLi ! ...try with smaller step length in same direction
Liguess = Liguess_old &
+ deltaLi * steplengthLi
cycle LiLoop
endif
calculateJacobiLp : if ( mod ( jacoCounterLi , num % iJacoLpresiduum ) == 0 ) then
jacoCounterLi = jacoCounterLi + 1
temp_33 = matmul ( matmul ( A , B ) , invFi_current )
do o = 1 , 3 ; do p = 1 , 3
dFe_dLi ( 1 : 3 , o , 1 : 3 , p ) = - dt * math_I3 ( o , p ) * temp_33 ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
dFi_dLi ( 1 : 3 , o , 1 : 3 , p ) = - dt * math_I3 ( o , p ) * invFi_current
enddo ; enddo
do o = 1 , 3 ; do p = 1 , 3
dFi_dLi ( 1 : 3 , 1 : 3 , o , p ) = matmul ( matmul ( Fi_new , dFi_dLi ( 1 : 3 , 1 : 3 , o , p ) ) , Fi_new )
enddo ; enddo
dRLi_dLi = math_eye ( 9 ) &
- math_3333to99 ( math_mul3333xx3333 ( dLi_dS , math_mul3333xx3333 ( dS_dFe , dFe_dLi ) &
+ math_mul3333xx3333 ( dS_dFi , dFi_dLi ) ) ) &
- math_3333to99 ( math_mul3333xx3333 ( dLi_dFi , dFi_dLi ) )
temp_9 = math_33to9 ( residuumLi )
call dgesv ( 9 , 1 , dRLi_dLi , 9 , devNull_9 , temp_9 , 9 , ierr ) ! solve dRLi/dLp * delta Li = -res for delta Li
if ( ierr / = 0 ) return ! error
deltaLi = - math_9to33 ( temp_9 )
endif calculateJacobiLp
Liguess = Liguess &
+ deltaLi * steplengthLi
enddo LiLoop
invFp_new = matmul ( invFp_current , B )
call math_invert33 ( Fp_new , devNull , error , invFp_new )
if ( error ) return ! error
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p = material_phaseAt ( ipc , el )
m = material_phaseMemberAt ( ipc , ip , el )
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crystallite_P ( 1 : 3 , 1 : 3 , ipc , ip , el ) = matmul ( matmul ( F , invFp_new ) , matmul ( S , transpose ( invFp_new ) ) )
crystallite_S ( 1 : 3 , 1 : 3 , ipc , ip , el ) = S
crystallite_Lp ( 1 : 3 , 1 : 3 , ipc , ip , el ) = Lpguess
crystallite_Li ( 1 : 3 , 1 : 3 , ipc , ip , el ) = Liguess
crystallite_Fp ( 1 : 3 , 1 : 3 , ipc , ip , el ) = Fp_new / math_det33 ( Fp_new ) ** ( 1.0_pReal / 3.0_pReal ) ! regularize
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , m ) = Fi_new
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crystallite_Fe ( 1 : 3 , 1 : 3 , ipc , ip , el ) = matmul ( matmul ( F , invFp_new ) , invFi_new )
broken = . false .
end function integrateStress
!--------------------------------------------------------------------------------------------------
!> @brief integrate stress, state with adaptive 1st order explicit Euler method
!> using Fixed Point Iteration to adapt the stepsize
!--------------------------------------------------------------------------------------------------
subroutine integrateStateFPI ( g , i , e )
integer , intent ( in ) :: &
e , & !< element index in element loop
i , & !< integration point index in ip loop
g !< grain index in grain loop
integer :: &
NiterationState , & !< number of iterations in state loop
p , &
c , &
s , &
size_pl
integer , dimension ( maxval ( phase_Nsources ) ) :: &
size_so
real ( pReal ) :: &
zeta
real ( pReal ) , dimension ( max ( constitutive_plasticity_maxSizeDotState , constitutive_source_maxSizeDotState ) ) :: &
r ! state residuum
real ( pReal ) , dimension ( constitutive_plasticity_maxSizeDotState , 2 ) :: &
plastic_dotState
real ( pReal ) , dimension ( constitutive_source_maxSizeDotState , 2 , maxval ( phase_Nsources ) ) :: source_dotState
logical :: &
broken
p = material_phaseAt ( g , e )
c = material_phaseMemberAt ( g , i , e )
broken = constitutive_collectDotState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
crystallite_partitionedF0 , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , &
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crystallite_partitionedFp0 , &
crystallite_subdt ( g , i , e ) , g , i , e , p , c )
if ( broken ) return
size_pl = plasticState ( p ) % sizeDotState
plasticState ( p ) % state ( 1 : size_pl , c ) = plasticState ( p ) % subState0 ( 1 : size_pl , c ) &
+ plasticState ( p ) % dotState ( 1 : size_pl , c ) &
* crystallite_subdt ( g , i , e )
plastic_dotState ( 1 : size_pl , 2 ) = 0.0_pReal
iteration : do NiterationState = 1 , num % nState
if ( nIterationState > 1 ) plastic_dotState ( 1 : size_pl , 2 ) = plastic_dotState ( 1 : size_pl , 1 )
plastic_dotState ( 1 : size_pl , 1 ) = plasticState ( p ) % dotState ( : , c )
broken = integrateStress ( g , i , e )
if ( broken ) exit iteration
broken = constitutive_collectDotState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
crystallite_partitionedF0 , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , &
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crystallite_partitionedFp0 , &
crystallite_subdt ( g , i , e ) , g , i , e , p , c )
if ( broken ) exit iteration
zeta = damper ( plasticState ( p ) % dotState ( : , c ) , plastic_dotState ( 1 : size_pl , 1 ) , &
plastic_dotState ( 1 : size_pl , 2 ) )
plasticState ( p ) % dotState ( : , c ) = plasticState ( p ) % dotState ( : , c ) * zeta &
+ plastic_dotState ( 1 : size_pl , 1 ) * ( 1.0_pReal - zeta )
r ( 1 : size_pl ) = plasticState ( p ) % state ( 1 : size_pl , c ) &
- plasticState ( p ) % subState0 ( 1 : size_pl , c ) &
- plasticState ( p ) % dotState ( 1 : size_pl , c ) * crystallite_subdt ( g , i , e )
plasticState ( p ) % state ( 1 : size_pl , c ) = plasticState ( p ) % state ( 1 : size_pl , c ) &
- r ( 1 : size_pl )
crystallite_converged ( g , i , e ) = converged ( r ( 1 : size_pl ) , &
plasticState ( p ) % state ( 1 : size_pl , c ) , &
plasticState ( p ) % atol ( 1 : size_pl ) )
if ( crystallite_converged ( g , i , e ) ) then
broken = constitutive_deltaState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , g , i , e , p , c )
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exit iteration
endif
enddo iteration
contains
!--------------------------------------------------------------------------------------------------
!> @brief calculate the damping for correction of state and dot state
!--------------------------------------------------------------------------------------------------
real ( pReal ) pure function damper ( current , previous , previous2 )
real ( pReal ) , dimension ( : ) , intent ( in ) :: &
current , previous , previous2
real ( pReal ) :: dot_prod12 , dot_prod22
dot_prod12 = dot_product ( current - previous , previous - previous2 )
dot_prod22 = dot_product ( previous - previous2 , previous - previous2 )
if ( ( dot_product ( current , previous ) < 0.0_pReal . or . dot_prod12 < 0.0_pReal ) . and . dot_prod22 > 0.0_pReal ) then
damper = 0.75_pReal + 0.25_pReal * tanh ( 2.0_pReal + 4.0_pReal * dot_prod12 / dot_prod22 )
else
damper = 1.0_pReal
endif
end function damper
end subroutine integrateStateFPI
!--------------------------------------------------------------------------------------------------
!> @brief integrate stress, state with adaptive 1st order explicit Euler method
!> using Fixed Point Iteration to adapt the stepsize
!--------------------------------------------------------------------------------------------------
subroutine integrateSourceState ( g , i , e )
integer , intent ( in ) :: &
e , & !< element index in element loop
i , & !< integration point index in ip loop
g !< grain index in grain loop
integer :: &
NiterationState , & !< number of iterations in state loop
p , &
c , &
s , &
size_pl
integer , dimension ( maxval ( phase_Nsources ) ) :: &
size_so
real ( pReal ) :: &
zeta
real ( pReal ) , dimension ( max ( constitutive_plasticity_maxSizeDotState , constitutive_source_maxSizeDotState ) ) :: &
r ! state residuum
real ( pReal ) , dimension ( constitutive_source_maxSizeDotState , 2 , maxval ( phase_Nsources ) ) :: source_dotState
logical :: &
broken
p = material_phaseAt ( g , e )
c = material_phaseMemberAt ( g , i , e )
broken = constitutive_collectDotState_source ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , g , i , e , p , c )
if ( broken ) return
do s = 1 , phase_Nsources ( p )
size_so ( s ) = sourceState ( p ) % p ( s ) % sizeDotState
sourceState ( p ) % p ( s ) % state ( 1 : size_so ( s ) , c ) = sourceState ( p ) % p ( s ) % subState0 ( 1 : size_so ( s ) , c ) &
+ sourceState ( p ) % p ( s ) % dotState ( 1 : size_so ( s ) , c ) &
* crystallite_subdt ( g , i , e )
source_dotState ( 1 : size_so ( s ) , 2 , s ) = 0.0_pReal
enddo
iteration : do NiterationState = 1 , num % nState
do s = 1 , phase_Nsources ( p )
if ( nIterationState > 1 ) source_dotState ( 1 : size_so ( s ) , 2 , s ) = source_dotState ( 1 : size_so ( s ) , 1 , s )
source_dotState ( 1 : size_so ( s ) , 1 , s ) = sourceState ( p ) % p ( s ) % dotState ( : , c )
enddo
broken = constitutive_collectDotState_source ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , g , i , e , p , c )
if ( broken ) exit iteration
do s = 1 , phase_Nsources ( p )
zeta = damper ( sourceState ( p ) % p ( s ) % dotState ( : , c ) , &
source_dotState ( 1 : size_so ( s ) , 1 , s ) , &
source_dotState ( 1 : size_so ( s ) , 2 , s ) )
sourceState ( p ) % p ( s ) % dotState ( : , c ) = sourceState ( p ) % p ( s ) % dotState ( : , c ) * zeta &
+ source_dotState ( 1 : size_so ( s ) , 1 , s ) * ( 1.0_pReal - zeta )
r ( 1 : size_so ( s ) ) = sourceState ( p ) % p ( s ) % state ( 1 : size_so ( s ) , c ) &
- sourceState ( p ) % p ( s ) % subState0 ( 1 : size_so ( s ) , c ) &
- sourceState ( p ) % p ( s ) % dotState ( 1 : size_so ( s ) , c ) * crystallite_subdt ( g , i , e )
sourceState ( p ) % p ( s ) % state ( 1 : size_so ( s ) , c ) = sourceState ( p ) % p ( s ) % state ( 1 : size_so ( s ) , c ) &
- r ( 1 : size_so ( s ) )
crystallite_converged ( g , i , e ) = &
crystallite_converged ( g , i , e ) . and . converged ( r ( 1 : size_so ( s ) ) , &
sourceState ( p ) % p ( s ) % state ( 1 : size_so ( s ) , c ) , &
sourceState ( p ) % p ( s ) % atol ( 1 : size_so ( s ) ) )
enddo
if ( crystallite_converged ( g , i , e ) ) then
broken = constitutive_deltaState_source ( crystallite_Fe ( 1 : 3 , 1 : 3 , g , i , e ) , g , i , e , p , c )
exit iteration
endif
enddo iteration
contains
!--------------------------------------------------------------------------------------------------
!> @brief calculate the damping for correction of state and dot state
!--------------------------------------------------------------------------------------------------
real ( pReal ) pure function damper ( current , previous , previous2 )
real ( pReal ) , dimension ( : ) , intent ( in ) :: &
current , previous , previous2
real ( pReal ) :: dot_prod12 , dot_prod22
dot_prod12 = dot_product ( current - previous , previous - previous2 )
dot_prod22 = dot_product ( previous - previous2 , previous - previous2 )
if ( ( dot_product ( current , previous ) < 0.0_pReal . or . dot_prod12 < 0.0_pReal ) . and . dot_prod22 > 0.0_pReal ) then
damper = 0.75_pReal + 0.25_pReal * tanh ( 2.0_pReal + 4.0_pReal * dot_prod12 / dot_prod22 )
else
damper = 1.0_pReal
endif
end function damper
end subroutine integrateSourceState
!--------------------------------------------------------------------------------------------------
!> @brief integrate state with 1st order explicit Euler method
!--------------------------------------------------------------------------------------------------
subroutine integrateStateEuler ( g , i , e )
integer , intent ( in ) :: &
e , & !< element index in element loop
i , & !< integration point index in ip loop
g !< grain index in grain loop
integer :: &
p , &
c , &
sizeDotState
logical :: &
broken
p = material_phaseAt ( g , e )
c = material_phaseMemberAt ( g , i , e )
broken = constitutive_collectDotState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
crystallite_partitionedF0 , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , &
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crystallite_partitionedFp0 , &
crystallite_subdt ( g , i , e ) , g , i , e , p , c )
if ( broken ) return
sizeDotState = plasticState ( p ) % sizeDotState
plasticState ( p ) % state ( 1 : sizeDotState , c ) = plasticState ( p ) % subState0 ( 1 : sizeDotState , c ) &
+ plasticState ( p ) % dotState ( 1 : sizeDotState , c ) &
* crystallite_subdt ( g , i , e )
broken = constitutive_deltaState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , g , i , e , p , c )
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if ( broken ) return
broken = integrateStress ( g , i , e )
crystallite_converged ( g , i , e ) = . not . broken
end subroutine integrateStateEuler
!--------------------------------------------------------------------------------------------------
!> @brief integrate stress, state with 1st order Euler method with adaptive step size
!--------------------------------------------------------------------------------------------------
subroutine integrateStateAdaptiveEuler ( g , i , e )
integer , intent ( in ) :: &
e , & !< element index in element loop
i , & !< integration point index in ip loop
g !< grain index in grain loop
integer :: &
p , &
c , &
sizeDotState
logical :: &
broken
real ( pReal ) , dimension ( constitutive_plasticity_maxSizeDotState ) :: residuum_plastic
p = material_phaseAt ( g , e )
c = material_phaseMemberAt ( g , i , e )
broken = constitutive_collectDotState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
crystallite_partitionedF0 , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , &
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crystallite_partitionedFp0 , &
crystallite_subdt ( g , i , e ) , g , i , e , p , c )
if ( broken ) return
sizeDotState = plasticState ( p ) % sizeDotState
residuum_plastic ( 1 : sizeDotState ) = - plasticState ( p ) % dotstate ( 1 : sizeDotState , c ) * 0.5_pReal * crystallite_subdt ( g , i , e )
plasticState ( p ) % state ( 1 : sizeDotState , c ) = plasticState ( p ) % subState0 ( 1 : sizeDotState , c ) &
+ plasticState ( p ) % dotstate ( 1 : sizeDotState , c ) * crystallite_subdt ( g , i , e )
broken = constitutive_deltaState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , g , i , e , p , c )
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if ( broken ) return
broken = integrateStress ( g , i , e )
if ( broken ) return
broken = constitutive_collectDotState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
crystallite_partitionedF0 , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , &
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crystallite_partitionedFp0 , &
crystallite_subdt ( g , i , e ) , g , i , e , p , c )
if ( broken ) return
sizeDotState = plasticState ( p ) % sizeDotState
crystallite_converged ( g , i , e ) = converged ( residuum_plastic ( 1 : sizeDotState ) &
+ 0.5_pReal * plasticState ( p ) % dotState ( : , c ) * crystallite_subdt ( g , i , e ) , &
plasticState ( p ) % state ( 1 : sizeDotState , c ) , &
plasticState ( p ) % atol ( 1 : sizeDotState ) )
end subroutine integrateStateAdaptiveEuler
!---------------------------------------------------------------------------------------------------
!> @brief Integrate state (including stress integration) with the classic Runge Kutta method
!---------------------------------------------------------------------------------------------------
subroutine integrateStateRK4 ( g , i , e )
integer , intent ( in ) :: g , i , e
real ( pReal ) , dimension ( 3 , 3 ) , parameter :: &
A = reshape ( [ &
0.5_pReal , 0.0_pReal , 0.0_pReal , &
0.0_pReal , 0.5_pReal , 0.0_pReal , &
0.0_pReal , 0.0_pReal , 1.0_pReal ] , &
shape ( A ) )
real ( pReal ) , dimension ( 3 ) , parameter :: &
C = [ 0.5_pReal , 0.5_pReal , 1.0_pReal ]
real ( pReal ) , dimension ( 4 ) , parameter :: &
B = [ 1.0_pReal / 6.0_pReal , 1.0_pReal / 3.0_pReal , 1.0_pReal / 3.0_pReal , 1.0_pReal / 6.0_pReal ]
call integrateStateRK ( g , i , e , A , B , C )
end subroutine integrateStateRK4
!---------------------------------------------------------------------------------------------------
!> @brief Integrate state (including stress integration) with the Cash-Carp method
!---------------------------------------------------------------------------------------------------
subroutine integrateStateRKCK45 ( g , i , e )
integer , intent ( in ) :: g , i , e
real ( pReal ) , dimension ( 5 , 5 ) , parameter :: &
A = reshape ( [ &
1._pReal / 5._pReal , . 0_pReal , . 0_pReal , . 0_pReal , . 0_pReal , &
3._pReal / 4 0._pReal , 9._pReal / 4 0._pReal , . 0_pReal , . 0_pReal , . 0_pReal , &
3_pReal / 1 0._pReal , - 9._pReal / 1 0._pReal , 6._pReal / 5._pReal , . 0_pReal , . 0_pReal , &
- 1 1._pReal / 5 4._pReal , 5._pReal / 2._pReal , - 7 0.0_pReal / 2 7.0_pReal , 3 5.0_pReal / 2 7.0_pReal , . 0_pReal , &
163 1._pReal / 5529 6._pReal , 17 5._pReal / 51 2._pReal , 57 5._pReal / 1382 4._pReal , 4427 5._pReal / 11059 2._pReal , 25 3._pReal / 409 6._pReal ] , &
shape ( A ) )
real ( pReal ) , dimension ( 5 ) , parameter :: &
C = [ 0.2_pReal , 0.3_pReal , 0.6_pReal , 1.0_pReal , 0.875_pReal ]
real ( pReal ) , dimension ( 6 ) , parameter :: &
B = &
[ 3 7.0_pReal / 37 8.0_pReal , . 0_pReal , 25 0.0_pReal / 62 1.0_pReal , &
12 5.0_pReal / 59 4.0_pReal , . 0_pReal , 51 2.0_pReal / 177 1.0_pReal ] , &
DB = B - &
[ 282 5.0_pReal / 2764 8.0_pReal , . 0_pReal , 1857 5.0_pReal / 4838 4.0_pReal , &
1352 5.0_pReal / 5529 6.0_pReal , 27 7.0_pReal / 1433 6.0_pReal , 1._pReal / 4._pReal ]
call integrateStateRK ( g , i , e , A , B , C , DB )
end subroutine integrateStateRKCK45
!--------------------------------------------------------------------------------------------------
!> @brief Integrate state (including stress integration) with an explicit Runge-Kutta method or an
!! embedded explicit Runge-Kutta method
!--------------------------------------------------------------------------------------------------
subroutine integrateStateRK ( g , i , e , A , B , CC , DB )
real ( pReal ) , dimension ( : , : ) , intent ( in ) :: A
real ( pReal ) , dimension ( : ) , intent ( in ) :: B , CC
real ( pReal ) , dimension ( : ) , intent ( in ) , optional :: DB
integer , intent ( in ) :: &
e , & !< element index in element loop
i , & !< integration point index in ip loop
g !< grain index in grain loop
integer :: &
stage , & ! stage index in integration stage loop
n , &
p , &
c , &
sizeDotState
logical :: &
broken
real ( pReal ) , dimension ( constitutive_plasticity_maxSizeDotState , size ( B ) ) :: plastic_RKdotState
p = material_phaseAt ( g , e )
c = material_phaseMemberAt ( g , i , e )
broken = constitutive_collectDotState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
crystallite_partitionedF0 , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , &
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crystallite_partitionedFp0 , &
crystallite_subdt ( g , i , e ) , g , i , e , p , c )
if ( broken ) return
do stage = 1 , size ( A , 1 )
sizeDotState = plasticState ( p ) % sizeDotState
plastic_RKdotState ( 1 : sizeDotState , stage ) = plasticState ( p ) % dotState ( : , c )
plasticState ( p ) % dotState ( : , c ) = A ( 1 , stage ) * plastic_RKdotState ( 1 : sizeDotState , 1 )
do n = 2 , stage
sizeDotState = plasticState ( p ) % sizeDotState
plasticState ( p ) % dotState ( : , c ) = plasticState ( p ) % dotState ( : , c ) &
+ A ( n , stage ) * plastic_RKdotState ( 1 : sizeDotState , n )
enddo
sizeDotState = plasticState ( p ) % sizeDotState
plasticState ( p ) % state ( 1 : sizeDotState , c ) = plasticState ( p ) % subState0 ( 1 : sizeDotState , c ) &
+ plasticState ( p ) % dotState ( 1 : sizeDotState , c ) &
* crystallite_subdt ( g , i , e )
broken = integrateStress ( g , i , e , CC ( stage ) )
if ( broken ) exit
broken = constitutive_collectDotState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
crystallite_partitionedF0 , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , &
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crystallite_partitionedFp0 , &
crystallite_subdt ( g , i , e ) * CC ( stage ) , g , i , e , p , c )
if ( broken ) exit
enddo
if ( broken ) return
sizeDotState = plasticState ( p ) % sizeDotState
plastic_RKdotState ( 1 : sizeDotState , size ( B ) ) = plasticState ( p ) % dotState ( : , c )
plasticState ( p ) % dotState ( : , c ) = matmul ( plastic_RKdotState ( 1 : sizeDotState , 1 : size ( B ) ) , B )
plasticState ( p ) % state ( 1 : sizeDotState , c ) = plasticState ( p ) % subState0 ( 1 : sizeDotState , c ) &
+ plasticState ( p ) % dotState ( 1 : sizeDotState , c ) &
* crystallite_subdt ( g , i , e )
if ( present ( DB ) ) &
broken = . not . converged ( matmul ( plastic_RKdotState ( 1 : sizeDotState , 1 : size ( DB ) ) , DB ) &
* crystallite_subdt ( g , i , e ) , &
plasticState ( p ) % state ( 1 : sizeDotState , c ) , &
plasticState ( p ) % atol ( 1 : sizeDotState ) )
if ( broken ) return
broken = constitutive_deltaState ( crystallite_S ( 1 : 3 , 1 : 3 , g , i , e ) , &
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constitutive_mech_Fi ( p ) % data ( 1 : 3 , 1 : 3 , c ) , g , i , e , p , c )
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if ( broken ) return
broken = integrateStress ( g , i , e )
crystallite_converged ( g , i , e ) = . not . broken
end subroutine integrateStateRK
!--------------------------------------------------------------------------------------------------
!> @brief determines whether a point is converged
!--------------------------------------------------------------------------------------------------
logical pure function converged ( residuum , state , atol )
real ( pReal ) , intent ( in ) , dimension ( : ) :: &
residuum , state , atol
real ( pReal ) :: &
rTol
rTol = num % rTol_crystalliteState
converged = all ( abs ( residuum ) < = max ( atol , rtol * abs ( state ) ) )
end function converged
!--------------------------------------------------------------------------------------------------
!> @brief Write current restart information (Field and constitutive data) to file.
! ToDo: Merge data into one file for MPI, move state to constitutive and homogenization, respectively
!--------------------------------------------------------------------------------------------------
subroutine crystallite_restartWrite
integer :: i
integer ( HID_T ) :: fileHandle , groupHandle
character ( len = pStringLen ) :: fileName , datasetName
print * , ' writing field and constitutive data required for restart to file' ; flush ( IO_STDOUT )
write ( fileName , '(a,i0,a)' ) trim ( getSolverJobName ( ) ) / / '_' , worldrank , '.hdf5'
fileHandle = HDF5_openFile ( fileName , 'a' )
call HDF5_write ( fileHandle , crystallite_partitionedF , 'F' )
call HDF5_write ( fileHandle , crystallite_Fp , 'F_p' )
call HDF5_write ( fileHandle , crystallite_Lp , 'L_p' )
call HDF5_write ( fileHandle , crystallite_Li , 'L_i' )
call HDF5_write ( fileHandle , crystallite_S , 'S' )
groupHandle = HDF5_addGroup ( fileHandle , 'phase' )
do i = 1 , size ( material_name_phase )
write ( datasetName , '(i0,a)' ) i , '_omega'
call HDF5_write ( groupHandle , plasticState ( i ) % state , datasetName )
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write ( datasetName , '(i0,a)' ) i , '_F_i'
call HDF5_write ( groupHandle , constitutive_mech_Fi ( i ) % data , datasetName )
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enddo
call HDF5_closeGroup ( groupHandle )
groupHandle = HDF5_addGroup ( fileHandle , 'homogenization' )
do i = 1 , size ( material_name_homogenization )
write ( datasetName , '(i0,a)' ) i , '_omega'
call HDF5_write ( groupHandle , homogState ( i ) % state , datasetName )
enddo
call HDF5_closeGroup ( groupHandle )
call HDF5_closeFile ( fileHandle )
end subroutine crystallite_restartWrite
!--------------------------------------------------------------------------------------------------
!> @brief Read data for restart
! ToDo: Merge data into one file for MPI, move state to constitutive and homogenization, respectively
!--------------------------------------------------------------------------------------------------
subroutine crystallite_restartRead
integer :: i
integer ( HID_T ) :: fileHandle , groupHandle
character ( len = pStringLen ) :: fileName , datasetName
print '(/,a,i0,a)' , ' reading restart information of increment from file'
write ( fileName , '(a,i0,a)' ) trim ( getSolverJobName ( ) ) / / '_' , worldrank , '.hdf5'
fileHandle = HDF5_openFile ( fileName )
call HDF5_read ( fileHandle , crystallite_F0 , 'F' )
call HDF5_read ( fileHandle , crystallite_Fp0 , 'F_p' )
call HDF5_read ( fileHandle , crystallite_Lp0 , 'L_p' )
call HDF5_read ( fileHandle , crystallite_Li0 , 'L_i' )
call HDF5_read ( fileHandle , crystallite_S0 , 'S' )
groupHandle = HDF5_openGroup ( fileHandle , 'phase' )
do i = 1 , size ( material_name_phase )
write ( datasetName , '(i0,a)' ) i , '_omega'
call HDF5_read ( groupHandle , plasticState ( i ) % state0 , datasetName )
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write ( datasetName , '(i0,a)' ) i , '_F_i'
call HDF5_read ( groupHandle , constitutive_mech_Fi0 ( i ) % data , datasetName )
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enddo
call HDF5_closeGroup ( groupHandle )
groupHandle = HDF5_openGroup ( fileHandle , 'homogenization' )
do i = 1 , size ( material_name_homogenization )
write ( datasetName , '(i0,a)' ) i , '_omega'
call HDF5_read ( groupHandle , homogState ( i ) % state0 , datasetName )
enddo
call HDF5_closeGroup ( groupHandle )
call HDF5_closeFile ( fileHandle )
end subroutine crystallite_restartRead
!--------------------------------------------------------------------------------------------------
!> @brief Forward data after successful increment.
! ToDo: Any guessing for the current states possible?
!--------------------------------------------------------------------------------------------------
subroutine crystallite_forward
integer :: i , j
crystallite_F0 = crystallite_partitionedF
crystallite_Fp0 = crystallite_Fp
crystallite_Lp0 = crystallite_Lp
crystallite_Li0 = crystallite_Li
crystallite_S0 = crystallite_S
do i = 1 , size ( plasticState )
plasticState ( i ) % state0 = plasticState ( i ) % state
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constitutive_mech_Fi0 ( i ) = constitutive_mech_Fi ( i )
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enddo
do i = 1 , size ( material_name_homogenization )
homogState ( i ) % state0 = homogState ( i ) % state
damageState ( i ) % state0 = damageState ( i ) % state
enddo
end subroutine crystallite_forward
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end module constitutive
