Merge branch 'grid-spectral-simplifications' into 'development'
FFTW-related changes Closes #206 and #216 See merge request damask/DAMASK!661
This commit is contained in:
Daniel Otto de Mentock
commit
b2fcd1ec1b
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@ -106,8 +106,6 @@ program DAMASK_grid
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external :: &
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quit
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class(tNode), pointer :: &
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tmp
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type(tDict), pointer :: &
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config_load, &
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num_grid, &
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@ -253,11 +253,13 @@ end function grid_damage_spectral_solution
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subroutine grid_damage_spectral_forward(cutBack)
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logical, intent(in) :: cutBack
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integer :: i, j, k, ce
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DM :: dm_local
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PetscScalar, dimension(:,:,:), pointer :: phi_PETSc
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PetscErrorCode :: err_PETSc
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if (cutBack) then
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phi_current = phi_lastInc
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phi_stagInc = phi_lastInc
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@ -284,7 +286,7 @@ end subroutine grid_damage_spectral_forward
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!--------------------------------------------------------------------------------------------------
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!> @brief forms the spectral damage residual vector
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!> @brief Construct the residual vector.
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!--------------------------------------------------------------------------------------------------
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subroutine formResidual(in,x_scal,r,dummy,err_PETSc)
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@ -297,48 +299,34 @@ subroutine formResidual(in,x_scal,r,dummy,err_PETSc)
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X_RANGE,Y_RANGE,Z_RANGE), intent(out) :: &
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r
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PetscObject :: dummy
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PetscErrorCode :: err_PETSc
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PetscErrorCode, intent(out) :: err_PETSc
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integer :: i, j, k, ce
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real(pReal), dimension(3,cells(1),cells(2),cells3) :: vectorField
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phi_current = x_scal
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!--------------------------------------------------------------------------------------------------
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! evaluate polarization field
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scalarField_real = 0.0_pReal
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scalarField_real(1:cells(1),1:cells(2),1:cells3) = phi_current
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call utilities_FFTscalarForward
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call utilities_fourierScalarGradient !< calculate gradient of damage field
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call utilities_FFTvectorBackward
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vectorField = utilities_ScalarGradient(phi_current)
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ce = 0
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do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
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ce = ce + 1
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vectorField_real(1:3,i,j,k) = matmul(homogenization_K_phi(ce) - K_ref, vectorField_real(1:3,i,j,k))
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vectorField(1:3,i,j,k) = matmul(homogenization_K_phi(ce) - K_ref, vectorField(1:3,i,j,k))
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end do; end do; end do
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call utilities_FFTvectorForward
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call utilities_fourierVectorDivergence !< calculate damage divergence in fourier field
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call utilities_FFTscalarBackward
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r = utilities_VectorDivergence(vectorField)
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ce = 0
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do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
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ce = ce + 1
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scalarField_real(i,j,k) = params%Delta_t*(scalarField_real(i,j,k) + homogenization_f_phi(phi_current(i,j,k),ce)) &
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+ homogenization_mu_phi(ce)*(phi_lastInc(i,j,k) - phi_current(i,j,k)) &
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+ mu_ref*phi_current(i,j,k)
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r(i,j,k) = params%Delta_t*(r(i,j,k) + homogenization_f_phi(phi_current(i,j,k),ce)) &
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+ homogenization_mu_phi(ce)*(phi_lastInc(i,j,k) - phi_current(i,j,k)) &
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+ mu_ref*phi_current(i,j,k)
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end do; end do; end do
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!--------------------------------------------------------------------------------------------------
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! convolution of damage field with green operator
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call utilities_FFTscalarForward
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call utilities_fourierGreenConvolution(K_ref, mu_ref, params%Delta_t)
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call utilities_FFTscalarBackward
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where(scalarField_real(1:cells(1),1:cells(2),1:cells3) > phi_lastInc) &
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scalarField_real(1:cells(1),1:cells(2),1:cells3) = phi_lastInc
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where(scalarField_real(1:cells(1),1:cells(2),1:cells3) < num%residualStiffness) &
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scalarField_real(1:cells(1),1:cells(2),1:cells3) = num%residualStiffness
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!--------------------------------------------------------------------------------------------------
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! constructing residual
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r = scalarField_real(1:cells(1),1:cells(2),1:cells3) - phi_current
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r = max(min(utilities_GreenConvolution(r, K_ref, mu_ref, params%Delta_t),phi_lastInc),num%residualStiffness) &
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- phi_current
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err_PETSc = 0
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end subroutine formResidual
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@ -491,7 +491,7 @@ end subroutine converged
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!--------------------------------------------------------------------------------------------------
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!> @brief forms the residual vector
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!> @brief Construct the residual vector.
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!--------------------------------------------------------------------------------------------------
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subroutine formResidual(in, F, &
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r, dummy, err_PETSc)
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@ -501,15 +501,17 @@ subroutine formResidual(in, F, &
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intent(in) :: F !< deformation gradient field
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PetscScalar, dimension(3,3,X_RANGE,Y_RANGE,Z_RANGE), &
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intent(out) :: r !< residuum field
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PetscObject :: dummy
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PetscErrorCode :: err_PETSc
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real(pReal), dimension(3,3) :: &
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deltaF_aim
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PetscInt :: &
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PETScIter, &
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nfuncs
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PetscObject :: dummy
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PetscErrorCode :: err_PETSc
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integer(MPI_INTEGER_KIND) :: err_MPI
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call SNESGetNumberFunctionEvals(SNES_mechanical,nfuncs,err_PETSc)
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CHKERRQ(err_PETSc)
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call SNESGetIterationNumber(SNES_mechanical,PETScIter,err_PETSc)
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@ -517,8 +519,6 @@ subroutine formResidual(in, F, &
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if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
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!--------------------------------------------------------------------------------------------------
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! begin of new iteration
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newIteration: if (totalIter <= PETScIter) then
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totalIter = totalIter + 1
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print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter, '≤', num%itmax
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@ -529,32 +529,20 @@ subroutine formResidual(in, F, &
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flush(IO_STDOUT)
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end if newIteration
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!--------------------------------------------------------------------------------------------------
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! evaluate constitutive response
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call utilities_constitutiveResponse(r, & ! residuum gets field of first PK stress (to save memory)
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P_av,C_volAvg,C_minMaxAvg, &
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F,params%Delta_t,params%rotation_BC)
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call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
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if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
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associate (P => r)
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call utilities_constitutiveResponse(P, &
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P_av,C_volAvg,C_minMaxAvg, &
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F,params%Delta_t,params%rotation_BC)
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call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
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if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
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err_div = utilities_divergenceRMS(P)
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end associate
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!--------------------------------------------------------------------------------------------------
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! stress BC handling
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deltaF_aim = math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc
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F_aim = F_aim - deltaF_aim
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err_BC = maxval(abs(merge(.0_pReal,P_av - P_aim,params%stress_mask)))
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!--------------------------------------------------------------------------------------------------
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! updated deformation gradient using fix point algorithm of basic scheme
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tensorField_real = 0.0_pReal
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tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = r ! store fPK field for subsequent FFT forward transform
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call utilities_FFTtensorForward ! FFT forward of global "tensorField_real"
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err_div = utilities_divergenceRMS() ! divRMS of tensorField_fourier for later use
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call utilities_fourierGammaConvolution(params%rotation_BC%rotate(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier
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call utilities_FFTtensorBackward ! FFT backward of global tensorField_fourier
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!--------------------------------------------------------------------------------------------------
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! constructing residual
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r = tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) ! Gamma*P gives correction towards div(P) = 0, so needs to be zero, too
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r = utilities_GammaConvolution(r,params%rotation_BC%rotate(deltaF_aim,active=.true.))
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end subroutine formResidual
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@ -551,7 +551,7 @@ end subroutine converged
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!--------------------------------------------------------------------------------------------------
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!> @brief forms the residual vector
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!> @brief Construct the residual vector.
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!--------------------------------------------------------------------------------------------------
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subroutine formResidual(in, FandF_tau, &
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r, dummy,err_PETSc)
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@ -561,6 +561,9 @@ subroutine formResidual(in, FandF_tau, &
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target, intent(in) :: FandF_tau
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PetscScalar, dimension(3,3,2,X_RANGE,Y_RANGE,Z_RANGE),&
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target, intent(out) :: r !< residuum field
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PetscObject :: dummy
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PetscErrorCode :: err_PETSc
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PetscScalar, pointer, dimension(:,:,:,:,:) :: &
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F, &
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F_tau, &
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@ -569,13 +572,10 @@ subroutine formResidual(in, FandF_tau, &
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PetscInt :: &
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PETScIter, &
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nfuncs
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PetscObject :: dummy
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PetscErrorCode :: err_PETSc
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integer(MPI_INTEGER_KIND) :: err_MPI
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integer :: &
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i, j, k, e
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!---------------------------------------------------------------------------------------------------
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F => FandF_tau(1:3,1:3,1,&
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XG_RANGE,YG_RANGE,ZG_RANGE)
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@ -597,8 +597,6 @@ subroutine formResidual(in, FandF_tau, &
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if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
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!--------------------------------------------------------------------------------------------------
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! begin of new iteration
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newIteration: if (totalIter <= PETScIter) then
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totalIter = totalIter + 1
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print'(1x,a,3(a,i0))', trim(incInfo), ' @ Iteration ', num%itmin, '≤',totalIter, '≤', num%itmax
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@ -609,63 +607,53 @@ subroutine formResidual(in, FandF_tau, &
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flush(IO_STDOUT)
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end if newIteration
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!--------------------------------------------------------------------------------------------------
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!
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tensorField_real = 0.0_pReal
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do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1)
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tensorField_real(1:3,1:3,i,j,k) = &
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r_F_tau(1:3,1:3,i,j,k) = &
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num%beta*math_mul3333xx33(C_scale,F(1:3,1:3,i,j,k) - math_I3) -&
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num%alpha*matmul(F(1:3,1:3,i,j,k), &
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math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))
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end do; end do; end do
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r_F_tau = num%beta*F &
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- utilities_GammaConvolution(r_F_tau,params%rotation_BC%rotate(num%beta*F_aim,active=.true.))
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!--------------------------------------------------------------------------------------------------
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! doing convolution in Fourier space
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call utilities_FFTtensorForward
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call utilities_fourierGammaConvolution(params%rotation_BC%rotate(num%beta*F_aim,active=.true.))
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call utilities_FFTtensorBackward
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err_curl = utilities_curlRMS(F)
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!--------------------------------------------------------------------------------------------------
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! constructing residual
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r_F_tau = num%beta*F - tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3)
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#ifdef __GFORTRAN__
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call utilities_constitutiveResponse(r_F, &
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#else
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associate (P => r_F)
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call utilities_constitutiveResponse(P, &
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#endif
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P_av,C_volAvg,C_minMaxAvg, &
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F - r_F_tau/num%beta,params%Delta_t,params%rotation_BC)
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call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
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#ifdef __GFORTRAN__
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err_div = utilities_divergenceRMS(r_F)
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#else
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err_div = utilities_divergenceRMS(P)
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#endif
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e = 0
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do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1)
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e = e + 1
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r_F(1:3,1:3,i,j,k) = &
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math_mul3333xx33(math_invSym3333(homogenization_dPdF(1:3,1:3,1:3,1:3,e) + C_scale), &
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#ifdef __GFORTRAN__
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r_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
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#else
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P(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
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#endif
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math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
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+ r_F_tau(1:3,1:3,i,j,k)
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end do; end do; end do
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#ifndef __GFORTRAN__
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end associate
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#endif
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!--------------------------------------------------------------------------------------------------
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! evaluate constitutive response
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call utilities_constitutiveResponse(r_F, & ! "residuum" gets field of first PK stress (to save memory)
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P_av,C_volAvg,C_minMaxAvg, &
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F - r_F_tau/num%beta,params%Delta_t,params%rotation_BC)
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call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
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!--------------------------------------------------------------------------------------------------
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! stress BC handling
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F_aim = F_aim - math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc
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err_BC = maxval(abs(merge(math_mul3333xx33(C_scale,F_aim-params%rotation_BC%rotate(F_av)), &
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P_av-P_aim, &
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params%stress_mask)))
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! calculate divergence
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tensorField_real = 0.0_pReal
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tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = r_F !< stress field in disguise
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call utilities_FFTtensorForward
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err_div = utilities_divergenceRMS() !< root mean squared error in divergence of stress
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!--------------------------------------------------------------------------------------------------
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! constructing residual
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e = 0
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do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1)
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e = e + 1
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r_F(1:3,1:3,i,j,k) = &
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math_mul3333xx33(math_invSym3333(homogenization_dPdF(1:3,1:3,1:3,1:3,e) + C_scale), &
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r_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
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math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
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+ r_F_tau(1:3,1:3,i,j,k)
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end do; end do; end do
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!--------------------------------------------------------------------------------------------------
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! calculating curl
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tensorField_real = 0.0_pReal
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tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = F
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call utilities_FFTtensorForward
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err_curl = utilities_curlRMS()
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end subroutine formResidual
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@ -242,11 +242,13 @@ end function grid_thermal_spectral_solution
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subroutine grid_thermal_spectral_forward(cutBack)
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logical, intent(in) :: cutBack
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integer :: i, j, k, ce
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DM :: dm_local
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PetscScalar, dimension(:,:,:), pointer :: T_PETSc
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PetscErrorCode :: err_PETSc
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if (cutBack) then
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T_current = T_lastInc
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T_stagInc = T_lastInc
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@ -307,7 +309,7 @@ end subroutine grid_thermal_spectral_restartWrite
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!--------------------------------------------------------------------------------------------------
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!> @brief forms the spectral thermal residual vector
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!> @brief Construct the residual vector.
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!--------------------------------------------------------------------------------------------------
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subroutine formResidual(in,x_scal,r,dummy,err_PETSc)
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@ -320,42 +322,34 @@ subroutine formResidual(in,x_scal,r,dummy,err_PETSc)
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X_RANGE,Y_RANGE,Z_RANGE), intent(out) :: &
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r
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PetscObject :: dummy
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PetscErrorCode :: err_PETSc
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PetscErrorCode, intent(out) :: err_PETSc
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integer :: i, j, k, ce
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real(pReal), dimension(3,cells(1),cells(2),cells3) :: vectorField
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T_current = x_scal
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!--------------------------------------------------------------------------------------------------
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! evaluate polarization field
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scalarField_real = 0.0_pReal
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scalarField_real(1:cells(1),1:cells(2),1:cells3) = T_current
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call utilities_FFTscalarForward
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call utilities_fourierScalarGradient !< calculate gradient of temperature field
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call utilities_FFTvectorBackward
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vectorField = utilities_ScalarGradient(T_current)
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ce = 0
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do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
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ce = ce + 1
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vectorField_real(1:3,i,j,k) = matmul(homogenization_K_T(ce) - K_ref, vectorField_real(1:3,i,j,k))
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vectorField(1:3,i,j,k) = matmul(homogenization_K_T(ce) - K_ref, vectorField(1:3,i,j,k))
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end do; end do; end do
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call utilities_FFTvectorForward
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call utilities_fourierVectorDivergence !< calculate temperature divergence in fourier field
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call utilities_FFTscalarBackward
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r = utilities_VectorDivergence(vectorField)
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ce = 0
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do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
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ce = ce + 1
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scalarField_real(i,j,k) = params%Delta_t*(scalarField_real(i,j,k) + homogenization_f_T(ce)) &
|
||||
+ homogenization_mu_T(ce) * (T_lastInc(i,j,k) - T_current(i,j,k)) &
|
||||
+ mu_ref*T_current(i,j,k)
|
||||
r(i,j,k) = params%Delta_t*(r(i,j,k) + homogenization_f_T(ce)) &
|
||||
+ homogenization_mu_T(ce) * (T_lastInc(i,j,k) - T_current(i,j,k)) &
|
||||
+ mu_ref*T_current(i,j,k)
|
||||
end do; end do; end do
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! convolution of temperature field with green operator
|
||||
call utilities_FFTscalarForward
|
||||
call utilities_fourierGreenConvolution(K_ref, mu_ref, params%Delta_t)
|
||||
call utilities_FFTscalarBackward
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! constructing residual
|
||||
r = T_current - scalarField_real(1:cells(1),1:cells(2),1:cells3)
|
||||
r = T_current &
|
||||
- utilities_GreenConvolution(r, K_ref, mu_ref, params%Delta_t)
|
||||
err_PETSc = 0
|
||||
|
||||
end subroutine formResidual
|
||||
|
|
|
|||
|
|
@ -42,16 +42,16 @@ module spectral_utilities
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! variables storing information for spectral method and FFTW
|
||||
|
||||
real(C_DOUBLE), public, dimension(:,:,:,:,:), pointer :: tensorField_real !< tensor field in real space
|
||||
real(C_DOUBLE), public, dimension(:,:,:,:), pointer :: vectorField_real !< vector field in real space
|
||||
real(C_DOUBLE), public, dimension(:,:,:), pointer :: scalarField_real !< scalar field in real space
|
||||
complex(C_DOUBLE_COMPLEX), dimension(:,:,:,:,:), pointer :: tensorField_fourier !< tensor field in Fourier space
|
||||
complex(C_DOUBLE_COMPLEX), dimension(:,:,:,:), pointer :: vectorField_fourier !< vector field in Fourier space
|
||||
complex(C_DOUBLE_COMPLEX), dimension(:,:,:), pointer :: scalarField_fourier !< scalar field in Fourier space
|
||||
complex(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method
|
||||
complex(pReal), dimension(:,:,:,:), allocatable :: xi1st !< wave vector field for first derivatives
|
||||
complex(pReal), dimension(:,:,:,:), allocatable :: xi2nd !< wave vector field for second derivatives
|
||||
real(pReal), dimension(3,3,3,3) :: C_ref !< mechanic reference stiffness
|
||||
real(C_DOUBLE), dimension(:,:,:,:,:), pointer :: tensorField_real !< tensor field in real space
|
||||
real(C_DOUBLE), dimension(:,:,:,:), pointer :: vectorField_real !< vector field in real space
|
||||
real(C_DOUBLE), dimension(:,:,:), pointer :: scalarField_real !< scalar field in real space
|
||||
complex(C_DOUBLE_COMPLEX), dimension(:,:,:,:,:), pointer :: tensorField_fourier !< tensor field in Fourier space
|
||||
complex(C_DOUBLE_COMPLEX), dimension(:,:,:,:), pointer :: vectorField_fourier !< vector field in Fourier space
|
||||
complex(C_DOUBLE_COMPLEX), dimension(:,:,:), pointer :: scalarField_fourier !< scalar field in Fourier space
|
||||
complex(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method
|
||||
complex(pReal), dimension(:,:,:,:), allocatable :: xi1st !< wave vector field for first derivatives
|
||||
complex(pReal), dimension(:,:,:,:), allocatable :: xi2nd !< wave vector field for second derivatives
|
||||
real(pReal), dimension(3,3,3,3) :: C_ref !< mechanic reference stiffness
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -116,18 +116,12 @@ module spectral_utilities
|
|||
public :: &
|
||||
spectral_utilities_init, &
|
||||
utilities_updateGamma, &
|
||||
utilities_FFTtensorForward, &
|
||||
utilities_FFTtensorBackward, &
|
||||
utilities_FFTvectorForward, &
|
||||
utilities_FFTvectorBackward, &
|
||||
utilities_FFTscalarForward, &
|
||||
utilities_FFTscalarBackward, &
|
||||
utilities_fourierGammaConvolution, &
|
||||
utilities_fourierGreenConvolution, &
|
||||
utilities_GammaConvolution, &
|
||||
utilities_GreenConvolution, &
|
||||
utilities_divergenceRMS, &
|
||||
utilities_curlRMS, &
|
||||
utilities_fourierScalarGradient, &
|
||||
utilities_fourierVectorDivergence, &
|
||||
utilities_ScalarGradient, &
|
||||
utilities_VectorDivergence, &
|
||||
utilities_maskedCompliance, &
|
||||
utilities_constitutiveResponse, &
|
||||
utilities_calculateRate, &
|
||||
|
|
@ -306,8 +300,8 @@ subroutine spectral_utilities_init()
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! allocation
|
||||
allocate (xi1st (3,cells1Red,cells(3),cells2),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension
|
||||
allocate (xi2nd (3,cells1Red,cells(3),cells2),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension
|
||||
allocate (xi1st (3,cells1Red,cells(3),cells2),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension
|
||||
allocate (xi2nd (3,cells1Red,cells(3),cells2),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! tensor MPI fftw plans
|
||||
|
|
@ -385,6 +379,7 @@ end subroutine spectral_utilities_init
|
|||
subroutine utilities_updateGamma(C)
|
||||
|
||||
real(pReal), intent(in), dimension(3,3,3,3) :: C !< input stiffness to store as reference stiffness
|
||||
|
||||
complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
|
||||
real(pReal), dimension(6,6) :: A, A_inv
|
||||
integer :: &
|
||||
|
|
@ -392,7 +387,8 @@ subroutine utilities_updateGamma(C)
|
|||
l, m, n, o
|
||||
logical :: err
|
||||
|
||||
C_ref = C
|
||||
|
||||
C_ref = C/wgt
|
||||
|
||||
if (.not. num%memory_efficient) then
|
||||
gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
|
||||
|
|
@ -434,68 +430,6 @@ subroutine utilities_updateGamma(C)
|
|||
end subroutine utilities_updateGamma
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief forward FFT of data in field_real to field_fourier
|
||||
!> @details Does an unweighted FFT transform from real to complex. Extra padding entries are set
|
||||
! to 0.0
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_FFTtensorForward()
|
||||
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
|
||||
end subroutine utilities_FFTtensorForward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief backward FFT of data in field_fourier to field_real
|
||||
!> @details Does an weighted inverse FFT transform from complex to real
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_FFTtensorBackward()
|
||||
|
||||
call fftw_mpi_execute_dft_c2r(planTensorBack,tensorField_fourier,tensorField_real)
|
||||
tensorField_real = tensorField_real * wgt ! normalize the result by number of elements
|
||||
|
||||
end subroutine utilities_FFTtensorBackward
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief forward FFT of data in scalarField_real to scalarField_fourier
|
||||
!> @details Does an unweighted FFT transform from real to complex. Extra padding entries are set
|
||||
! to 0.0
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_FFTscalarForward()
|
||||
|
||||
scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
|
||||
|
||||
end subroutine utilities_FFTscalarForward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief backward FFT of data in scalarField_fourier to scalarField_real
|
||||
!> @details Does an weighted inverse FFT transform from complex to real
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_FFTscalarBackward()
|
||||
|
||||
call fftw_mpi_execute_dft_c2r(planScalarBack,scalarField_fourier,scalarField_real)
|
||||
scalarField_real = scalarField_real * wgt ! normalize the result by number of elements
|
||||
|
||||
end subroutine utilities_FFTscalarBackward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief forward FFT of data in field_real to field_fourier with highest freqs. removed
|
||||
!> @details Does an unweighted FFT transform from real to complex. Extra padding entries are set
|
||||
! to 0.0
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_FFTvectorForward()
|
||||
|
||||
vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
|
||||
|
||||
end subroutine utilities_FFTvectorForward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief backward FFT of data in field_fourier to field_real
|
||||
!> @details Does an weighted inverse FFT transform from complex to real
|
||||
|
|
@ -511,12 +445,14 @@ end subroutine utilities_FFTvectorBackward
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief doing convolution gamma_hat * field_real, ensuring that average value = fieldAim
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_fourierGammaConvolution(fieldAim)
|
||||
function utilities_GammaConvolution(field, fieldAim) result(gammaField)
|
||||
|
||||
real(pReal), intent(in), dimension(3,3,cells(1),cells(2),cells3) :: field
|
||||
real(pReal), intent(in), dimension(3,3) :: fieldAim !< desired average value of the field after convolution
|
||||
complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
|
||||
real(pReal), dimension(6,6) :: A, A_inv
|
||||
real(pReal), dimension(3,3,cells(1),cells(2),cells3) :: gammaField
|
||||
|
||||
complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
|
||||
real(pReal), dimension(6,6) :: A, A_inv
|
||||
integer :: &
|
||||
i, j, k, &
|
||||
l, m, n, o
|
||||
|
|
@ -526,8 +462,10 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
|
|||
print'(/,1x,a)', '... doing gamma convolution ...............................................'
|
||||
flush(IO_STDOUT)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! do the actual spectral method calculation (mechanical equilibrium)
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
tensorField_real(1:3,1:3,1:cells(1), 1:cells(2),1:cells3) = field
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
|
||||
memoryEfficient: if (num%memory_efficient) then
|
||||
!$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err,gamma_hat)
|
||||
do j = 1, cells2; do k = 1, cells(3); do i = 1, cells1Red
|
||||
|
|
@ -586,39 +524,53 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
|
|||
!$OMP END PARALLEL DO
|
||||
end if memoryEfficient
|
||||
|
||||
if (cells3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal)
|
||||
if (cells3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim,0.0_pReal,pReal)
|
||||
|
||||
end subroutine utilities_fourierGammaConvolution
|
||||
call fftw_mpi_execute_dft_c2r(planTensorBack,tensorField_fourier,tensorField_real)
|
||||
gammaField = tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3)
|
||||
|
||||
end function utilities_GammaConvolution
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief doing convolution DamageGreenOp_hat * field_real
|
||||
!> @brief Convolution of Greens' operator for damage/thermal.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_fourierGreenConvolution(D_ref, mu_ref, Delta_t)
|
||||
function utilities_GreenConvolution(field, D_ref, mu_ref, Delta_t) result(greenField)
|
||||
|
||||
real(pReal), intent(in), dimension(cells(1),cells(2),cells3) :: field
|
||||
real(pReal), dimension(3,3), intent(in) :: D_ref
|
||||
real(pReal), intent(in) :: mu_ref, Delta_t
|
||||
real(pReal), dimension(cells(1),cells(2),cells3) :: greenField
|
||||
|
||||
complex(pReal) :: GreenOp_hat
|
||||
integer :: i, j, k
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! do the actual spectral method calculation
|
||||
|
||||
scalarField_real(cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
scalarField_real(1:cells(1), 1:cells(2),1:cells3) = field
|
||||
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(GreenOp_hat)
|
||||
do j = 1, cells2; do k = 1, cells(3); do i = 1, cells1Red
|
||||
GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal) &
|
||||
GreenOp_hat = cmplx(wgt,0.0_pReal,pReal) &
|
||||
/ (cmplx(mu_ref,0.0_pReal,pReal) + cmplx(Delta_t,0.0_pReal,pReal) &
|
||||
* sum(conjg(xi1st(1:3,i,k,j))* matmul(cmplx(D_ref,0.0_pReal,pReal),xi1st(1:3,i,k,j))))
|
||||
scalarField_fourier(i,k,j) = scalarField_fourier(i,k,j)*GreenOp_hat
|
||||
end do; end do; end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
end subroutine utilities_fourierGreenConvolution
|
||||
call fftw_mpi_execute_dft_c2r(planScalarBack,scalarField_fourier,scalarField_real)
|
||||
greenField = scalarField_real(1:cells(1),1:cells(2),1:cells3)
|
||||
|
||||
end function utilities_GreenConvolution
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate root mean square of divergence of field_fourier
|
||||
!> @brief Calculate root mean square of divergence.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
real(pReal) function utilities_divergenceRMS()
|
||||
real(pReal) function utilities_divergenceRMS(tensorField)
|
||||
|
||||
real(pReal), dimension(3,3,cells(1),cells(2),cells3), intent(in) :: tensorField
|
||||
|
||||
integer :: i, j, k
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
|
|
@ -628,6 +580,10 @@ real(pReal) function utilities_divergenceRMS()
|
|||
print'(/,1x,a)', '... calculating divergence ................................................'
|
||||
flush(IO_STDOUT)
|
||||
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
tensorField_real(1:3,1:3,1:cells(1), 1:cells(2),1:cells3) = tensorField
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
|
||||
rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal,pReal)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -660,9 +616,11 @@ end function utilities_divergenceRMS
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate max of curl of field_fourier
|
||||
!> @brief Calculate root mean square of curl.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
real(pReal) function utilities_curlRMS()
|
||||
real(pReal) function utilities_curlRMS(tensorField)
|
||||
|
||||
real(pReal), dimension(3,3,cells(1),cells(2),cells3), intent(in) :: tensorField
|
||||
|
||||
integer :: i, j, k, l
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
|
|
@ -673,6 +631,10 @@ real(pReal) function utilities_curlRMS()
|
|||
print'(/,1x,a)', '... calculating curl ......................................................'
|
||||
flush(IO_STDOUT)
|
||||
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
tensorField_real(1:3,1:3,1:cells(1), 1:cells(2),1:cells3) = tensorField
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
|
||||
rescaledGeom = cmplx(geomSize/scaledGeomSize,0.0_pReal,pReal)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -723,7 +685,7 @@ end function utilities_curlRMS
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculates mask compliance tensor used to adjust F to fullfill stress BC
|
||||
!> @brief Calculate masked compliance tensor used to adjust F to fullfill stress BC.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function utilities_maskedCompliance(rot_BC,mask_stress,C)
|
||||
|
||||
|
|
@ -793,29 +755,46 @@ end function utilities_maskedCompliance
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate scalar gradient in fourier field
|
||||
!> @brief Calculate gradient of scalar field.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_fourierScalarGradient()
|
||||
function utilities_ScalarGradient(field) result(grad)
|
||||
|
||||
real(pReal), intent(in), dimension( cells(1),cells(2),cells3) :: field
|
||||
real(pReal), dimension(3,cells(1),cells(2),cells3) :: grad
|
||||
|
||||
integer :: i, j, k
|
||||
|
||||
|
||||
scalarField_real(cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
scalarField_real(1:cells(1), 1:cells(2),1:cells3) = field
|
||||
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
|
||||
do j = 1, cells2; do k = 1, cells(3); do i = 1,cells1Red
|
||||
vectorField_fourier(1:3,i,k,j) = scalarField_fourier(i,k,j)*xi1st(1:3,i,k,j) ! ToDo: no -conjg?
|
||||
end do; end do; end do
|
||||
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
|
||||
grad = vectorField_real(1:3,1:cells(1),1:cells(2),1:cells3)*wgt
|
||||
|
||||
end subroutine utilities_fourierScalarGradient
|
||||
end function utilities_ScalarGradient
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate vector divergence in fourier field
|
||||
!> @brief Calculate divergence of vector field.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_fourierVectorDivergence()
|
||||
function utilities_VectorDivergence(field) result(div)
|
||||
|
||||
real(pReal), intent(in), dimension(3,cells(1),cells(2),cells3) :: field
|
||||
real(pReal), dimension( cells(1),cells(2),cells3) :: div
|
||||
|
||||
|
||||
vectorField_real(1:3,cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
vectorField_real(1:3,1:cells(1), 1:cells(2),1:cells3) = field
|
||||
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
|
||||
scalarField_fourier(1:cells1Red,1:cells(3),1:cells2) = sum(vectorField_fourier(1:3,1:cells1Red,1:cells(3),1:cells2) &
|
||||
*conjg(-xi1st),1)
|
||||
call fftw_mpi_execute_dft_c2r(planScalarBack,scalarField_fourier,scalarField_real)
|
||||
div = scalarField_real(1:cells(1),1:cells(2),1:cells3)*wgt
|
||||
|
||||
end subroutine utilities_fourierVectorDivergence
|
||||
end function utilities_VectorDivergence
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -1046,11 +1025,19 @@ subroutine utilities_updateCoords(F)
|
|||
|
||||
|
||||
step = geomSize/real(cells, pReal)
|
||||
|
||||
tensorField_real(1:3,1:3,1:cells(1), 1:cells(2),1:cells3) = F
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! average F
|
||||
if (cells3Offset == 0) Favg = tensorField_fourier(1:3,1:3,1,1,1)%re*wgt
|
||||
call MPI_Bcast(Favg,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! integration in Fourier space to get fluctuations of cell center discplacements
|
||||
tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = F
|
||||
call utilities_FFTtensorForward()
|
||||
|
||||
!$OMP PARALLEL DO
|
||||
do j = 1, cells2; do k = 1, cells(3); do i = 1, cells1Red
|
||||
if (any([i,j+cells2Offset,k] /= 1)) then
|
||||
|
|
@ -1062,13 +1049,8 @@ subroutine utilities_updateCoords(F)
|
|||
end do; end do; end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
call utilities_FFTvectorBackward()
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! average F
|
||||
if (cells3Offset == 0) Favg = tensorField_fourier(1:3,1:3,1,1,1)%re*wgt
|
||||
call MPI_Bcast(Favg,9_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
|
||||
vectorField_real = vectorField_real * wgt ! normalize the result by number of elements
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! pad cell center fluctuations along z-direction (needed when running MPI simulation)
|
||||
|
|
@ -1136,7 +1118,7 @@ subroutine utilities_saveReferenceStiffness()
|
|||
open(newunit=fileUnit, file=getSolverJobName()//'.C_ref',&
|
||||
status='replace',access='stream',action='write',iostat=ierr)
|
||||
if (ierr /=0) call IO_error(100,ext_msg='could not open file '//getSolverJobName()//'.C_ref')
|
||||
write(fileUnit) C_ref
|
||||
write(fileUnit) C_ref*wgt
|
||||
close(fileUnit)
|
||||
end if
|
||||
|
||||
|
|
@ -1156,38 +1138,38 @@ subroutine selfTest()
|
|||
call random_number(tensorField_real)
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
tensorField_real_ = tensorField_real
|
||||
call utilities_FFTtensorForward()
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
if (worldsize==1) then
|
||||
if (any(dNeq(sum(sum(sum(tensorField_real_,dim=5),dim=4),dim=3)/tensorField_fourier(:,:,1,1,1)%re,1.0_pReal,1.0e-12_pReal))) &
|
||||
error stop 'tensorField avg'
|
||||
endif
|
||||
call utilities_FFTtensorBackward()
|
||||
call fftw_mpi_execute_dft_c2r(planTensorBack,tensorField_fourier,tensorField_real)
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
if (maxval(abs(tensorField_real_ - tensorField_real))>5.0e-15_pReal) error stop 'tensorField'
|
||||
if (maxval(abs(tensorField_real_ - tensorField_real*wgt))>5.0e-15_pReal) error stop 'tensorField'
|
||||
|
||||
call random_number(vectorField_real)
|
||||
vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
vectorField_real_ = vectorField_real
|
||||
call utilities_FFTvectorForward()
|
||||
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
|
||||
if (worldsize==1) then
|
||||
if (any(dNeq(sum(sum(sum(vectorField_real_,dim=4),dim=3),dim=2)/vectorField_fourier(:,1,1,1)%re,1.0_pReal,1.0e-12_pReal))) &
|
||||
error stop 'vector avg'
|
||||
endif
|
||||
call utilities_FFTvectorBackward()
|
||||
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
|
||||
vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
if (maxval(abs(vectorField_real_ - vectorField_real))>5.0e-15_pReal) error stop 'vectorField'
|
||||
if (maxval(abs(vectorField_real_ - vectorField_real*wgt))>5.0e-15_pReal) error stop 'vectorField'
|
||||
|
||||
call random_number(scalarField_real)
|
||||
scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
scalarField_real_ = scalarField_real
|
||||
call utilities_FFTscalarForward()
|
||||
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
|
||||
if (worldsize==1) then
|
||||
if (dNeq(sum(sum(sum(scalarField_real_,dim=3),dim=2),dim=1)/scalarField_fourier(1,1,1)%re,1.0_pReal,1.0e-12_pReal)) &
|
||||
error stop 'scalar avg'
|
||||
endif
|
||||
call utilities_FFTscalarBackward()
|
||||
call fftw_mpi_execute_dft_c2r(planScalarBack,scalarField_fourier,scalarField_real)
|
||||
scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
if (maxval(abs(scalarField_real_ - scalarField_real))>5.0e-15_pReal) error stop 'scalarField'
|
||||
if (maxval(abs(scalarField_real_ - scalarField_real*wgt))>5.0e-15_pReal) error stop 'scalarField'
|
||||
|
||||
end subroutine selfTest
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue