polishing (names of variables, spaces, comments etc.)
renamed mpie to DAMASK in IO.f90 error message
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Martin Diehl
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a561ef1cf5
commit
a08eaecf4e
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@ -91,7 +91,7 @@ program DAMASK_spectral
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defgradAim, defgradAimOld, defgradAimCorr, defgradAimCorrPrev,&
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mask_stress, mask_defgrad
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real(pReal), dimension(3,3,3,3) :: dPdF, c0, s0, c0_temp
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real(pReal), dimension(9,9) :: s099
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real(pReal), dimension(9,9) :: s099 ! compliance in matrix notation
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real(pReal), dimension(6) :: cstress ! cauchy stress in Mandel notation
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real(pReal), dimension(6,6) :: dsde, c066, s066 ! Mandel notation of 4th order tensors
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real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold
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@ -100,14 +100,14 @@ program DAMASK_spectral
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! variables storing information for spectral method
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complex(pReal) :: img
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complex(pReal), dimension(3,3) :: temp33_Complex
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real(pReal), dimension(3,3) :: xidyad
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real(pReal), dimension(3,3) :: xiDyad
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real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat
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real(pReal), dimension(:,:,:,:), allocatable :: xi
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integer(pInt), dimension(3) :: k_s
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integer*8, dimension(2) :: plan_fft
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! loop variables, convergence etc.
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real(pReal) guessmode, err_div, err_stress, err_defgrad, pHatAv
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real(pReal) guessmode, err_div, err_stress, err_defgrad, p_hat_av
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integer(pInt) i, j, k, l, m, n, p
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integer(pInt) loadcase, ielem, iter, calcmode, CPFEM_mode, ierr
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logical errmatinv
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@ -298,14 +298,14 @@ program DAMASK_spectral
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defgradold(i,j,k,:,:) = math_I3 ! no deformation at the beginning
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defgrad(i,j,k,:,:) = math_I3
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ielem = ielem +1
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coordinates(1:3,i,j,k) = mesh_ipCenterOfGravity(1:3,1,ielem) ! set to initial coordinates (SHOULD BE UPDATED TO CURRENT POSITION IN FUTURE REVISIONS!!!)
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coordinates(1:3,i,j,k) = mesh_ipCenterOfGravity(1:3,1,ielem) ! set to initial coordinates ToDo: SHOULD BE UPDATED TO CURRENT POSITION IN FUTURE REVISIONS!!!
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call CPFEM_general(2,coordinates(1:3,i,j,k),math_I3,math_I3,temperature,0.0_pReal,ielem,1_pInt,cstress,dsde,pstress,dPdF)
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c066 = c066 + dsde
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enddo; enddo; enddo
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c066 = c066 * wgt
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c0 = math_mandel66to3333(c066) ! linear reference material stiffness
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do k = 1, resolution(3) ! calculation of discrete frequencies, order as in FFTW (wrap around)
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do k = 1, resolution(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
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k_s(3) = k-1
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if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3)
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do j = 1, resolution(2)
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@ -314,7 +314,7 @@ program DAMASK_spectral
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do i = 1, resolution(1)/2+1
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k_s(1) = i-1
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xi(3,i,j,k) = 0.0_pReal ! 2D case
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if(resolution(3) > 1) xi(3,i,j,k) = real(k_s(3), pReal)*2*pi/geomdimension(3) ! 3D case ToDo: Check if to multiply by 2 pi?
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if(resolution(3) > 1) xi(3,i,j,k) = real(k_s(3), pReal)*2*pi/geomdimension(3) ! 3D case
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xi(2,i,j,k) = real(k_s(2), pReal)*2*pi/geomdimension(2)
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xi(1,i,j,k) = real(k_s(1), pReal)*2*pi/geomdimension(1)
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enddo; enddo; enddo
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@ -326,16 +326,16 @@ program DAMASK_spectral
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do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1
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if (any(xi(:,i,j,k) /= 0.0_pReal)) then
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do l = 1,3; do m = 1,3
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xidyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k)
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xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k)
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enddo; enddo
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temp33_Real = math_inv3x3(math_mul3333xx33(c0, xidyad))
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temp33_Real = math_inv3x3(math_mul3333xx33(c0, xiDyad))
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else
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xidyad = 0.0_pReal
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xiDyad = 0.0_pReal
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temp33_Real = 0.0_pReal
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endif
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do l=1,3; do m=1,3; do n=1,3; do p=1,3
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gamma_hat(i,j,k, l,m,n,p) = - 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *&
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(xidyad(m,p)+xidyad(p,m))
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(xiDyad(m,p)+xiDyad(p,m))
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enddo; enddo; enddo; enddo
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enddo; enddo; enddo
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endif
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@ -488,7 +488,7 @@ program DAMASK_spectral
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defgradAimCorrPrev = defgradAimCorr
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defgradAimCorr = -mask_stress * math_mul3333xx33(s0, (mask_stress*(pstress_av - bc_stress(:,:,loadcase))))
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do m=1,3; do n =1,3 ! calculate damper (correction is far too strong) !ToDo:
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do m=1,3; do n =1,3 ! calculate damper (correction is far too strong) !ToDo: Check for better values
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if ( sign(1.0_pReal,defgradAimCorr(m,n))/=sign(1.0_pReal,defgradAimCorrPrev(m,n))) then
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damper(m,n) = max(0.01_pReal,damper(m,n)*0.8)
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else
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@ -539,37 +539,37 @@ program DAMASK_spectral
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enddo; enddo
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print *, 'Calculating equilibrium using spectral method'
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err_div = 0.0_pReal; pHatAv = 0.0_pReal
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err_div = 0.0_pReal; p_hat_av = 0.0_pReal
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call dfftw_execute_dft_r2c(plan_fft(1),workfft,workfft) ! FFT of pstress
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do m = 1,3 ! L infinity Norm of stress tensor
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pHatAv = max(pHatAv, sum(abs(workfft(1,1,1,m,:) + workfft(2,1,1,m,:)*img)))
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p_hat_av = max(p_hat_av, sum(abs(workfft(1,1,1,m,:) + workfft(2,1,1,m,:)*img)))
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enddo
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do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1
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err_div = max(err_div, maxval(abs(math_mul33x3_complex(workfft(i*2-1,j,k,:,:)+& ! L infinity norm of div(stress)
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workfft(i*2, j,k,:,:)*img,xi(:,i,j,k)))))
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enddo; enddo; enddo
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err_div = err_div/pHatAv ! Criterion as supposed in Suquet 2001
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err_div = err_div/p_hat_av ! Criterion as supposed in Suquet 2001
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if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
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do k = 1, resolution(3); do j = 1, resolution(2) ;do i = 1, resolution(1)/2+1
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if (any(xi(:,i,j,k) /= 0.0_pReal)) then
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do l = 1,3; do m = 1,3
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xidyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k)
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xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k)
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enddo; enddo
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temp33_Real = math_inv3x3(math_mul3333xx33(c0, xidyad))
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temp33_Real = math_inv3x3(math_mul3333xx33(c0, xiDyad))
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else
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xidyad = 0.0_pReal
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xiDyad = 0.0_pReal
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temp33_Real = 0.0_pReal
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endif
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do l=1,3; do m=1,3; do n=1,3; do p=1,3
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gamma_hat(1,1,1, l,m,n,p) = - 0.25_pReal*(temp33_Real(l,n)+temp33_Real(n,l))*&
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(xidyad(m,p) +xidyad(p,m))
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(xiDyad(m,p) +xiDyad(p,m))
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enddo; enddo; enddo; enddo
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do m = 1,3; do n = 1,3
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temp33_Complex(m,n) = sum(gamma_hat(1,1,1,m,n,:,:) *(workfft(i*2-1,j,k,:,:)&
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+workfft(i*2 ,j,k,:,:)*img))
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enddo; enddo
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workfft(i*2-1,j,k,:,:) = real (temp33_Complex) ! change of av strain
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workfft(i*2-1,j,k,:,:) = real (temp33_Complex) ! change of average strain
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workfft(i*2 ,j,k,:,:) = aimag(temp33_Complex)
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enddo; enddo; enddo
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else ! use precalculated gamma-operator
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@ -578,7 +578,7 @@ program DAMASK_spectral
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temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n,:,:) *(workfft(i*2-1,j,k,:,:)&
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+ workfft(i*2 ,j,k,:,:)*img))
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enddo; enddo
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workfft(i*2-1,j,k,:,:) = real (temp33_Complex) ! change of av strain
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workfft(i*2-1,j,k,:,:) = real (temp33_Complex) ! change of average strain
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workfft(i*2 ,j,k,:,:) = aimag(temp33_Complex)
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enddo; enddo; enddo
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endif
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@ -1181,7 +1181,7 @@ endfunction
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case (101)
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msg = 'Cannot open input file'
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case (102)
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msg = 'argument count error (mesh and loadcase) for mpie_spectral'
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msg = 'argument count error (mesh and loadcase) for DAMASK_spectral'
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case (103)
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msg = 'Resolution contains odd number'
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case (104)
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