DAMASK_EICMD/src/spectral_mech_Basic.f90

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!--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Basic scheme PETSc solver
!--------------------------------------------------------------------------------------------------
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module spectral_mech_basic
use prec, only: &
pInt, &
pReal
use math, only: &
math_I3
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use spectral_utilities, only: &
tSolutionState, &
tSolutionParams
implicit none
private
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#include <petsc/finclude/petsc.h90>
character (len=*), parameter, public :: &
DAMASK_spectral_SolverBasicPETSC_label = 'basicpetsc'
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
!--------------------------------------------------------------------------------------------------
! PETSc data
DM, private :: da
SNES, private :: snes
Vec, private :: solution_vec
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: F_lastInc, Fdot
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastInc = math_I3, & !< previous average deformation gradient
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
character(len=1024), private :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
C_minMaxAvgLastInc = 0.0_pReal, & !< previous (min+max)/2 stiffness
S = 0.0_pReal !< current compliance (filled up with zeros)
real(pReal), private :: &
err_BC, & !< deviation from stress BC
err_div !< RMS of div of P
integer(pInt), private :: &
totalIter = 0_pInt !< total iteration in current increment
real(pReal), private, dimension(3,3) :: mask_stress = 0.0_pReal
public :: &
basicPETSc_init, &
basicPETSc_solution, &
BasicPETSc_forward, &
basicPETSc_destroy
external :: &
PETScFinalize, &
MPI_Abort, &
MPI_Bcast, &
MPI_Allreduce
contains
!--------------------------------------------------------------------------------------------------
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
!--------------------------------------------------------------------------------------------------
subroutine basicPETSc_init
#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
use, intrinsic :: iso_fortran_env, only: &
compiler_version, &
compiler_options
#endif
use IO, only: &
IO_intOut, &
IO_read_realFile, &
IO_timeStamp
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRestart
use FEsolving, only: &
restartInc
use numerics, only: &
worldrank, &
worldsize
use homogenization, only: &
materialpoint_F0
use DAMASK_interface, only: &
getSolverJobName
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use spectral_utilities, only: &
Utilities_constitutiveResponse, &
Utilities_updateGamma, &
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Utilities_updateIPcoords, &
wgt
use mesh, only: &
grid, &
grid3
use math, only: &
math_invSym3333
implicit none
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
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PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: F
integer(pInt), dimension(:), allocatable :: localK
integer(pInt) :: proc
character(len=1024) :: rankStr
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external :: &
SNESCreate, &
SNESSetOptionsPrefix, &
DMDACreate3D, &
SNESSetDM, &
DMCreateGlobalVector, &
DMDASNESSetFunctionLocal, &
SNESGetConvergedReason, &
SNESSetConvergenceTest, &
SNESSetFromOptions
write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverBasicPETSc init -+>>>'
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write(6,'(/,a)') ' Shanthraj et. al, International Journal of Plasticity, 66:3145, 2015 '
write(6,'(/,a)') ' doi: 10.1016/j.ijplas.2014.02.006 '
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90"
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!--------------------------------------------------------------------------------------------------
! allocate global fields
allocate (F_lastInc (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
allocate (Fdot (3,3,grid(1),grid(2),grid3),source = 0.0_pReal)
!--------------------------------------------------------------------------------------------------
! initialize solver specific parts of PETSc
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
allocate(localK(worldsize), source = 0); localK(worldrank+1) = grid3
do proc = 1, worldsize
call MPI_Bcast(localK(proc),1,MPI_INTEGER,proc-1,PETSC_COMM_WORLD,ierr)
enddo
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
grid(1),grid(2),grid(3), & ! global grid
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1 , 1, worldsize, &
9, 0, & ! #dof (F tensor), ghost boundary width (domain overlap)
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grid(1),grid(2),localK, & ! local grid
da,ierr) ! handle, error
CHKERRQ(ierr)
call SNESSetDM(snes,da,ierr); CHKERRQ(ierr) ! connect snes to da
call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr) ! global solution vector (grid x 9, i.e. every def grad tensor)
call DMDASNESSetFunctionLocal(da,INSERT_VALUES,BasicPETSC_formResidual,PETSC_NULL_OBJECT,ierr) ! residual vector of same shape as solution vector
CHKERRQ(ierr)
call SNESSetConvergenceTest(snes,BasicPETSC_converged,PETSC_NULL_OBJECT,PETSC_NULL_FUNCTION,ierr) ! specify custom convergence check function "_converged"
CHKERRQ(ierr)
call SNESSetFromOptions(snes,ierr); CHKERRQ(ierr) ! pull it all together with additional cli arguments
!--------------------------------------------------------------------------------------------------
! init fields
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call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with
restart: if (restartInc > 0_pInt) then
if (iand(debug_level(debug_spectral),debug_spectralRestart) /= 0) then
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') &
'reading values of increment ', restartInc, ' from file'
flush(6)
endif
write(rankStr,'(a1,i0)')'_',worldrank
call IO_read_realFile(777,'F'//trim(rankStr),trim(getSolverJobName()),size(F))
read (777,rec=1) F; close (777)
call IO_read_realFile(777,'F_lastInc'//trim(rankStr),trim(getSolverJobName()),size(F_lastInc))
read (777,rec=1) F_lastInc; close (777)
call IO_read_realFile(777,'F_aimDot',trim(getSolverJobName()),size(F_aimDot))
read (777,rec=1) F_aimDot; close (777)
F_aim = reshape(sum(sum(sum(F,dim=4),dim=3),dim=2) * wgt, [3,3]) ! average of F
F_aim_lastInc = sum(sum(sum(F_lastInc,dim=5),dim=4),dim=3) * wgt ! average of F_lastInc
elseif (restartInc == 0_pInt) then restart
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = reshape(F_lastInc,[9,grid(1),grid(2),grid3])
endif restart
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateIPcoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal, & ! time increment
math_I3) ! no rotation of boundary condition
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! write data back to PETSc
! QUESTION: why not writing back right after reading (l.189)?
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restartRead: if (restartInc > 0_pInt) then ! QUESTION: are those values not calc'ed by constitutiveResponse? why reading from file?
if (iand(debug_level(debug_spectral),debug_spectralRestart) /= 0 .and. worldrank == 0_pInt) &
write(6,'(/,a,'//IO_intOut(restartInc)//',a)') &
'reading more values of increment ', restartInc, ' from file'
flush(6)
call IO_read_realFile(777,'C_volAvg',trim(getSolverJobName()),size(C_volAvg))
read (777,rec=1) C_volAvg; close (777)
call IO_read_realFile(777,'C_volAvgLastInc',trim(getSolverJobName()),size(C_volAvgLastInc))
read (777,rec=1) C_volAvgLastInc; close (777)
call IO_read_realFile(777,'C_ref',trim(getSolverJobName()),size(C_minMaxAvg))
read (777,rec=1) C_minMaxAvg; close (777)
endif restartRead
call Utilities_updateGamma(C_minMaxAvg,.true.)
end subroutine basicPETSc_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the Basic PETSC scheme with internal iterations
!--------------------------------------------------------------------------------------------------
type(tSolutionState) function basicPETSc_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC)
use IO, only: &
IO_error
use numerics, only: &
update_gamma
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use spectral_utilities, only: &
tBoundaryCondition, &
Utilities_maskedCompliance, &
Utilities_updateGamma
use FEsolving, only: &
restartWrite, &
terminallyIll
implicit none
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< increment time for current solution
timeinc_old !< increment time of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
!--------------------------------------------------------------------------------------------------
! PETSc Data
PetscErrorCode :: ierr
SNESConvergedReason :: reason
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external :: &
SNESSolve, &
SNESGetConvergedReason
incInfo = incInfoIn
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = Utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
if (update_gamma) call Utilities_updateGamma(C_minMaxAvg,restartWrite)
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!--------------------------------------------------------------------------------------------------
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! set module wide availabe data
mask_stress = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr); CHKERRQ(ierr)
!--------------------------------------------------------------------------------------------------
! check convergence
call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
BasicPETSc_solution%converged = reason > 0
basicPETSC_solution%iterationsNeeded = totalIter
basicPETSc_solution%termIll = terminallyIll
terminallyIll = .false.
if (reason == -4) call IO_error(893_pInt) ! MPI error
end function BasicPETSc_solution
!--------------------------------------------------------------------------------------------------
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!> @brief forms the basic residual vector
!--------------------------------------------------------------------------------------------------
subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
use numerics, only: &
itmax, &
itmin
use mesh, only: &
grid, &
grid3
use math, only: &
math_rotate_backward33, &
math_mul3333xx33
use debug, only: &
debug_level, &
debug_spectral, &
debug_spectralRotation
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use spectral_utilities, only: &
tensorField_real, &
utilities_FFTtensorForward, &
utilities_fourierGammaConvolution, &
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utilities_FFTtensorBackward, &
Utilities_constitutiveResponse, &
Utilities_divergenceRMS
use IO, only: &
IO_intOut
use FEsolving, only: &
terminallyIll
implicit none
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: in
PetscScalar, &
dimension(3,3, XG_RANGE,YG_RANGE,ZG_RANGE), intent(in) :: x_scal !< what is this?
PetscScalar, &
dimension(3,3, X_RANGE,Y_RANGE,Z_RANGE), intent(out) :: f_scal !< what is this?
PetscInt :: &
PETScIter, &
nfuncs
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal), dimension(3,3) :: &
deltaF_aim
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external :: &
SNESGetNumberFunctionEvals, &
SNESGetIterationNumber
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1_pInt ! new increment
!--------------------------------------------------------------------------------------------------
! begin of new iteration
newIteration: if (totalIter <= PETScIter) then
totalIter = totalIter + 1_pInt
write(6,'(1x,a,3(a,'//IO_intOut(itmax)//'))') &
trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(math_rotate_backward33(F_aim,params%rotation_BC))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
endif newIteration
!--------------------------------------------------------------------------------------------------
! evaluate constitutive response
call Utilities_constitutiveResponse(f_scal,P_av,C_volAvg,C_minMaxAvg, &
x_scal,params%timeinc, params%rotation_BC)
call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr)
!--------------------------------------------------------------------------------------------------
! stress BC handling
deltaF_aim = math_mul3333xx33(S, P_av - params%stress_BC)
F_aim = F_aim - deltaF_aim
err_BC = maxval(abs(mask_stress * (P_av - params%stress_BC))) ! mask = 0.0 when no stress bc
!--------------------------------------------------------------------------------------------------
! updated deformation gradient using fix point algorithm of basic scheme
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = f_scal
call utilities_FFTtensorForward() ! FFT forward of global "tensorField_real"
err_div = Utilities_divergenceRMS() ! divRMS of tensorField_fourier
call utilities_fourierGammaConvolution(math_rotate_backward33(deltaF_aim,params%rotation_BC)) ! convolution of Gamma and tensorField_fourier, with arg
call utilities_FFTtensorBackward() ! FFT backward of global tensorField_fourier
!--------------------------------------------------------------------------------------------------
! constructing residual
f_scal = tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) ! Gamma*P gives correction towards div(P) = 0, so needs to be zero, too
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end subroutine BasicPETSc_formResidual
!--------------------------------------------------------------------------------------------------
!> @brief convergence check
!--------------------------------------------------------------------------------------------------
subroutine BasicPETSc_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
use numerics, only: &
itmax, &
itmin, &
err_div_tolRel, &
err_div_tolAbs, &
err_stress_tolRel, &
err_stress_tolAbs
use FEsolving, only: &
terminallyIll
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implicit none
SNES :: snes_local
PetscInt :: PETScIter
PetscReal :: &
xnorm, &
snorm, &
fnorm
SNESConvergedReason :: reason
PetscObject :: dummy
PetscErrorCode :: ierr
real(pReal) :: &
divTol, &
BCTol
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divTol = max(maxval(abs(P_av))*err_div_tolRel ,err_div_tolAbs)
BCTol = max(maxval(abs(P_av))*err_stress_tolRel,err_stress_tolAbs)
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converged: if ((totalIter >= itmin .and. &
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all([ err_div/divTol, &
err_BC /BCTol ] < 1.0_pReal)) &
.or. terminallyIll) then
reason = 1
elseif (totalIter >= itmax) then converged
reason = -1
else converged
reason = 0
endif converged
!--------------------------------------------------------------------------------------------------
! report
write(6,'(1/,a)') ' ... reporting .............................................................'
write(6,'(1/,a,f12.2,a,es8.2,a,es9.2,a)') ' error divergence = ', &
err_div/divTol, ' (',err_div,' / m, tol = ',divTol,')'
write(6,'(a,f12.2,a,es8.2,a,es9.2,a)') ' error stress BC = ', &
err_BC/BCTol, ' (',err_BC, ' Pa, tol = ',BCTol,')'
write(6,'(/,a)') ' ==========================================================================='
flush(6)
end subroutine BasicPETSc_converged
!--------------------------------------------------------------------------------------------------
!> @brief forwarding routine
!> @details find new boundary conditions and best F estimate for end of current timestep
!> possibly writing restart information, triggering of state increment in DAMASK, and updating of IPcoordinates
!--------------------------------------------------------------------------------------------------
subroutine BasicPETSc_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: &
math_mul33x33 ,&
math_rotate_backward33
use numerics, only: &
worldrank
use homogenization, only: &
materialpoint_F0
use mesh, only: &
grid, &
grid3
use CPFEM2, only: &
CPFEM_age
use spectral_utilities, only: &
Utilities_calculateRate, &
Utilities_forwardField, &
Utilities_updateIPcoords, &
tBoundaryCondition, &
cutBack
use IO, only: &
IO_write_JobRealFile
use FEsolving, only: &
restartWrite
implicit none
logical, intent(in) :: &
guess
real(pReal), intent(in) :: &
timeinc_old, &
timeinc, &
loadCaseTime !< remaining time of current load case
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) ::&
rotation_BC
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: F
character(len=32) :: rankStr
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
if (cutBack) then
C_volAvg = C_volAvgLastInc ! QUESTION: where is this required?
C_minMaxAvg = C_minMaxAvgLastInc ! QUESTION: where is this required?
else
!--------------------------------------------------------------------------------------------------
! restart information for spectral solver
if (restartWrite) then ! QUESTION: where is this logical properly set?
write(6,'(/,a)') ' writing converged results for restart'
flush(6)
if (worldrank == 0_pInt) then
call IO_write_jobRealFile(777,'C_volAvg',size(C_volAvg))
write (777,rec=1) C_volAvg; close(777)
call IO_write_jobRealFile(777,'C_volAvgLastInc',size(C_volAvgLastInc))
write (777,rec=1) C_volAvgLastInc; close(777)
call IO_write_jobRealFile(777,'F_aimDot',size(F_aimDot))
write (777,rec=1) F_aimDot; close(777)
endif
write(rankStr,'(a1,i0)')'_',worldrank
call IO_write_jobRealFile(777,'F'//trim(rankStr),size(F)) ! writing deformation gradient field to file
write (777,rec=1) F; close (777)
call IO_write_jobRealFile(777,'F_lastInc'//trim(rankStr),size(F_lastInc)) ! writing F_lastInc field to file
write (777,rec=1) F_lastInc; close (777)
endif
call CPFEM_age() ! age state and kinematics
call utilities_updateIPcoords(F)
C_volAvgLastInc = C_volAvg
C_minMaxAvgLastInc = C_minMaxAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
F_aim_lastInc = F_aim
!--------------------------------------------------------------------------------------------------
! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * math_mul33x33(deformation_BC%values, F_aim_lastInc)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
endif
Fdot = Utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
math_rotate_backward33(F_aimDot,rotation_BC))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3]) ! winding F forward
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
endif
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
math_rotate_backward33(F_aim,rotation_BC)),[9,grid(1),grid(2),grid3])
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
end subroutine BasicPETSc_forward
!--------------------------------------------------------------------------------------------------
!> @brief destroy routine
!--------------------------------------------------------------------------------------------------
subroutine BasicPETSc_destroy()
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use spectral_utilities, only: &
Utilities_destroy
implicit none
PetscErrorCode :: ierr
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external :: &
VecDestroy, &
SNESDestroy, &
DMDestroy
call VecDestroy(solution_vec,ierr); CHKERRQ(ierr)
call SNESDestroy(snes,ierr); CHKERRQ(ierr)
call DMDestroy(da,ierr); CHKERRQ(ierr)
end subroutine BasicPETSc_destroy
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end module spectral_mech_basic