diff --git a/code/DAMASK_spectral.f90 b/code/DAMASK_spectral.f90 index b9df02fdf..2d71e753d 100644 --- a/code/DAMASK_spectral.f90 +++ b/code/DAMASK_spectral.f90 @@ -91,7 +91,7 @@ program DAMASK_spectral defgradAim, defgradAimOld, defgradAimCorr, defgradAimCorrPrev,& mask_stress, mask_defgrad real(pReal), dimension(3,3,3,3) :: dPdF, c0, s0, c0_temp - real(pReal), dimension(9,9) :: s099 + real(pReal), dimension(9,9) :: s099 ! compliance in matrix notation real(pReal), dimension(6) :: cstress ! cauchy stress in Mandel notation real(pReal), dimension(6,6) :: dsde, c066, s066 ! Mandel notation of 4th order tensors real(pReal), dimension(:,:,:,:,:), allocatable :: workfft, defgrad, defgradold @@ -100,14 +100,14 @@ program DAMASK_spectral ! variables storing information for spectral method complex(pReal) :: img complex(pReal), dimension(3,3) :: temp33_Complex - real(pReal), dimension(3,3) :: xidyad + real(pReal), dimension(3,3) :: xiDyad real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat real(pReal), dimension(:,:,:,:), allocatable :: xi integer(pInt), dimension(3) :: k_s integer*8, dimension(2) :: plan_fft ! loop variables, convergence etc. - real(pReal) guessmode, err_div, err_stress, err_defgrad, pHatAv + real(pReal) guessmode, err_div, err_stress, err_defgrad, p_hat_av integer(pInt) i, j, k, l, m, n, p integer(pInt) loadcase, ielem, iter, calcmode, CPFEM_mode, ierr logical errmatinv @@ -208,7 +208,7 @@ program DAMASK_spectral case('logincs','logsteps') ! = 1, if log scale bc_steps(i) = IO_intValue(line,posInput,j+1) bc_logscale(i) = 1 - case('f','freq','frequency') ! frequency of result writings + case('f','freq','frequency') ! frequency of result writings bc_frequency(i) = IO_intValue(line,posInput,j+1) end select enddo; enddo @@ -280,10 +280,10 @@ program DAMASK_spectral print '(a,/,f8.4,f8.5,f8.5)','dimension x y z:', geomdimension print '(a,i4)','homogenization: ',homog - allocate (defgrad (resolution(1),resolution(2),resolution(3),3,3)); defgrad = 0.0_pReal - allocate (defgradold(resolution(1),resolution(2),resolution(3),3,3)); defgradold = 0.0_pReal - allocate (coordinates(3,resolution(1),resolution(2),resolution(3))); coordinates = 0.0_pReal - allocate (xi (3,resolution(1)/2+1,resolution(2),resolution(3))); xi = 0.0_pReal + allocate (defgrad (resolution(1), resolution(2),resolution(3),3,3)); defgrad = 0.0_pReal + allocate (defgradold(resolution(1), resolution(2),resolution(3),3,3)); defgradold = 0.0_pReal + allocate (coordinates(3,resolution(1), resolution(2),resolution(3))); coordinates = 0.0_pReal + allocate (xi (3,resolution(1)/2+1,resolution(2),resolution(3))); xi = 0.0_pReal wgt = 1.0_pReal/real(resolution(1)*resolution(2)*resolution(3), pReal) defgradAim = math_I3 @@ -298,14 +298,14 @@ program DAMASK_spectral defgradold(i,j,k,:,:) = math_I3 ! no deformation at the beginning defgrad(i,j,k,:,:) = math_I3 ielem = ielem +1 - 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!!!) + 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!!! 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) c066 = c066 + dsde enddo; enddo; enddo c066 = c066 * wgt c0 = math_mandel66to3333(c066) ! linear reference material stiffness - do k = 1, resolution(3) ! calculation of discrete frequencies, order as in FFTW (wrap around) + do k = 1, resolution(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) k_s(3) = k-1 if(k > resolution(3)/2+1) k_s(3) = k_s(3)-resolution(3) do j = 1, resolution(2) @@ -313,8 +313,8 @@ program DAMASK_spectral if(j > resolution(2)/2+1) k_s(2) = k_s(2)-resolution(2) do i = 1, resolution(1)/2+1 k_s(1) = i-1 - xi(3,i,j,k) = 0.0_pReal ! 2D case - 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? + xi(3,i,j,k) = 0.0_pReal ! 2D case + if(resolution(3) > 1) xi(3,i,j,k) = real(k_s(3), pReal)*2*pi/geomdimension(3) ! 3D case xi(2,i,j,k) = real(k_s(2), pReal)*2*pi/geomdimension(2) xi(1,i,j,k) = real(k_s(1), pReal)*2*pi/geomdimension(1) enddo; enddo; enddo @@ -326,16 +326,16 @@ program DAMASK_spectral do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 if (any(xi(:,i,j,k) /= 0.0_pReal)) then do l = 1,3; do m = 1,3 - xidyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k) + xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k) enddo; enddo - temp33_Real = math_inv3x3(math_mul3333xx33(c0, xidyad)) + temp33_Real = math_inv3x3(math_mul3333xx33(c0, xiDyad)) else - xidyad = 0.0_pReal + xiDyad = 0.0_pReal temp33_Real = 0.0_pReal endif do l=1,3; do m=1,3; do n=1,3; do p=1,3 gamma_hat(i,j,k, l,m,n,p) = - 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *& - (xidyad(m,p)+xidyad(p,m)) + (xiDyad(m,p)+xiDyad(p,m)) enddo; enddo; enddo; enddo enddo; enddo; enddo endif @@ -488,7 +488,7 @@ program DAMASK_spectral defgradAimCorrPrev = defgradAimCorr defgradAimCorr = -mask_stress * math_mul3333xx33(s0, (mask_stress*(pstress_av - bc_stress(:,:,loadcase)))) - do m=1,3; do n =1,3 ! calculate damper (correction is far too strong) !ToDo: + do m=1,3; do n =1,3 ! calculate damper (correction is far too strong) !ToDo: Check for better values if ( sign(1.0_pReal,defgradAimCorr(m,n))/=sign(1.0_pReal,defgradAimCorrPrev(m,n))) then damper(m,n) = max(0.01_pReal,damper(m,n)*0.8) else @@ -539,37 +539,37 @@ program DAMASK_spectral enddo; enddo print *, 'Calculating equilibrium using spectral method' - err_div = 0.0_pReal; pHatAv = 0.0_pReal + err_div = 0.0_pReal; p_hat_av = 0.0_pReal call dfftw_execute_dft_r2c(plan_fft(1),workfft,workfft) ! FFT of pstress - do m = 1,3 ! L infinity Norm of stress tensor - pHatAv = max(pHatAv, sum(abs(workfft(1,1,1,m,:) + workfft(2,1,1,m,:)*img))) + do m = 1,3 ! L infinity Norm of stress tensor + p_hat_av = max(p_hat_av, sum(abs(workfft(1,1,1,m,:) + workfft(2,1,1,m,:)*img))) enddo do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)/2+1 err_div = max(err_div, maxval(abs(math_mul33x3_complex(workfft(i*2-1,j,k,:,:)+& ! L infinity norm of div(stress) workfft(i*2, j,k,:,:)*img,xi(:,i,j,k))))) enddo; enddo; enddo - err_div = err_div/pHatAv ! Criterion as supposed in Suquet 2001 + err_div = err_div/p_hat_av ! Criterion as supposed in Suquet 2001 if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat do k = 1, resolution(3); do j = 1, resolution(2) ;do i = 1, resolution(1)/2+1 if (any(xi(:,i,j,k) /= 0.0_pReal)) then do l = 1,3; do m = 1,3 - xidyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k) + xiDyad(l,m) = xi(l,i,j,k)*xi(m,i,j,k) enddo; enddo - temp33_Real = math_inv3x3(math_mul3333xx33(c0, xidyad)) + temp33_Real = math_inv3x3(math_mul3333xx33(c0, xiDyad)) else - xidyad = 0.0_pReal + xiDyad = 0.0_pReal temp33_Real = 0.0_pReal endif do l=1,3; do m=1,3; do n=1,3; do p=1,3 gamma_hat(1,1,1, l,m,n,p) = - 0.25_pReal*(temp33_Real(l,n)+temp33_Real(n,l))*& - (xidyad(m,p) +xidyad(p,m)) + (xiDyad(m,p) +xiDyad(p,m)) enddo; enddo; enddo; enddo do m = 1,3; do n = 1,3 temp33_Complex(m,n) = sum(gamma_hat(1,1,1,m,n,:,:) *(workfft(i*2-1,j,k,:,:)& +workfft(i*2 ,j,k,:,:)*img)) enddo; enddo - workfft(i*2-1,j,k,:,:) = real (temp33_Complex) ! change of av strain + workfft(i*2-1,j,k,:,:) = real (temp33_Complex) ! change of average strain workfft(i*2 ,j,k,:,:) = aimag(temp33_Complex) enddo; enddo; enddo else ! use precalculated gamma-operator @@ -578,7 +578,7 @@ program DAMASK_spectral temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n,:,:) *(workfft(i*2-1,j,k,:,:)& + workfft(i*2 ,j,k,:,:)*img)) enddo; enddo - workfft(i*2-1,j,k,:,:) = real (temp33_Complex) ! change of av strain + workfft(i*2-1,j,k,:,:) = real (temp33_Complex) ! change of average strain workfft(i*2 ,j,k,:,:) = aimag(temp33_Complex) enddo; enddo; enddo endif diff --git a/code/IO.f90 b/code/IO.f90 index 2d3cc1cad..8423f75f5 100644 --- a/code/IO.f90 +++ b/code/IO.f90 @@ -1181,7 +1181,7 @@ endfunction case (101) msg = 'Cannot open input file' case (102) - msg = 'argument count error (mesh and loadcase) for mpie_spectral' + msg = 'argument count error (mesh and loadcase) for DAMASK_spectral' case (103) msg = 'Resolution contains odd number' case (104)