fixed bug concerning calculation of gamma operator and improved output to screen
This commit is contained in:
Martin Diehl
parent
fa32a00d56
commit
df07299f78
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@ -520,39 +520,31 @@ program DAMASK_spectral
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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! calculate the gamma operator
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! calculate the gamma operator
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if(memory_efficient) then ! allocate just single fourth order tensor
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if(memory_efficient) then ! allocate just single fourth order tensor
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allocate (gamma_hat(1,1,1,3,3,3,3)); gamma_hat = 0.0_pReal
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allocate (gamma_hat(1,1,1,3,3,3,3)); gamma_hat = 0.0_pReal
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else ! precalculation of gamma_hat field
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else ! precalculation of gamma_hat field
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allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3)); gamma_hat = 0.0_pReal
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allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3)); gamma_hat = 0.0_pReal
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
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if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then
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! if(k==res(3)/2 .or. k==res(3)/2+2 .or.&
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do m = 1_pInt ,3_pInt; do p = 1_pInt,3_pInt
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! j==res(2)/2 .or. j==res(2)/2+2 .or.&
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xiDyad(m,p) = xi(m, i,j,k)*xi(p, i,j,k)
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! i==res(1)/2 .or. i==res(1)/2+2) then
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enddo; enddo
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! gamma_hat(i,j,k,1:3,1:3,1:3,1:3) = s0_reference
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! do l = 1_pInt,3_pInt
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! else
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! do n = 1_pInt,3_pInt
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forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
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! temp33_Real(l,n) = sum(c0_reference(l,1:3,n,1:3)*xiDyad(1:3,1:3))
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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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forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
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temp33_Real= math_mul3333xx33(c0_reference,xiDyad)
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temp33_Real(l,m) = sum(c0_reference(l,1:3,m,1:3)*xiDyad)
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temp33_Real = math_inv33(temp33_Real)
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temp33_Real = math_inv33(temp33_Real)
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else
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forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, p=1_pInt:3_pInt)&
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xiDyad = 0.0_pReal
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gamma_hat(i,j,k, l,m,n,p) = temp33_Real(l,n)*xiDyad(m,p)
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temp33_Real = 0.0_pReal
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! endif
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endif
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! if (k==res(3)/2 .or. k==res(3)/2+2 .or.&
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! j==res(2)/2 .or. j==res(2)/2+2 .or.&
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! i==res(1)/2 .or. i==res(1)/2+2) &
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! gamma_hat(1,1,1,1:3,1:3,1:3,1:3) = s0_reference
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do l=1_pInt,3_pInt; do m=1_pInt,3_pInt; do n=1_pInt,3_pInt; do p=1_pInt,3_pInt
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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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enddo; enddo; enddo; enddo
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enddo; enddo; enddo
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enddo; enddo; enddo
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gamma_hat(1,1,1, 1:3,1:3,1:3,1:3) = 0.0_pReal ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
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endif
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endif
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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! general initialization of fftw (see manual on fftw.org for more details)
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! general initialization of fftw (see manual on fftw.org for more details)
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if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(error_ID=108_pInt) ! check for correct precision in C
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if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(error_ID=108_pInt) ! check for correct precision in C
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#ifdef _OPENMP
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#ifdef _OPENMP
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if(DAMASK_NumThreadsInt > 0_pInt) then
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if(DAMASK_NumThreadsInt > 0_pInt) then
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ierr = fftw_init_threads()
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ierr = fftw_init_threads()
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@ -872,8 +864,8 @@ program DAMASK_spectral
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err_stress_tol = maxval(abs(pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
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err_stress_tol = maxval(abs(pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
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print '(a)', ''
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print '(a)', ''
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print '(a)', '... correcting deformation gradient to fulfill BCs ...............'
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print '(a)', '... correcting deformation gradient to fulfill BCs ...............'
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print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', rel. error = ',&
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print '(a,f6.2,a,es10.4,a)', 'error stress = ', err_stress/err_stress_tol, &
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err_stress/err_stress_tol
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' (',err_stress,' Pa)'
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defgradAim = defgradAim - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components
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defgradAim = defgradAim - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components
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if(debugGeneral) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'new deformation aim:',&
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if(debugGeneral) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'new deformation aim:',&
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math_transpose33(defgradAim)
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math_transpose33(defgradAim)
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@ -954,7 +946,7 @@ program DAMASK_spectral
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print '(a,es10.4)', 'divergence max FT/real = ',err_div_max/err_real_div_max
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print '(a,es10.4)', 'divergence max FT/real = ',err_div_max/err_real_div_max
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print '(a,es10.4)', 'max deviat. from postProc = ',max_div_error
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print '(a,es10.4)', 'max deviat. from postProc = ',max_div_error
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endif
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endif
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print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', rel. error = ', err_div/err_div_tol
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print '(a,f6.2,a,es10.4,a)', 'error divergence = ', err_div/err_div_tol, ' (',err_div,' 1/m)'
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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! divergence is calculated from FT(stress), depending on algorithm use field for spectral method
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! divergence is calculated from FT(stress), depending on algorithm use field for spectral method
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@ -964,56 +956,44 @@ program DAMASK_spectral
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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! to the actual spectral method calculation (mechanical equilibrium)
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! to the actual spectral method calculation (mechanical equilibrium)
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if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
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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_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res1_red
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do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res1_red
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if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then
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! if(k==res(3)/2 .or. k==res(3)/2+2 .or.&
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do m = 1_pInt ,3_pInt; do p = 1_pInt,3_pInt
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! j==res(2)/2 .or. j==res(2)/2+2 .or.&
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xiDyad(m,p) = xi(m, i,j,k)*xi(p, i,j,k)
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! i==res(1)/2 .or. i==res(1)/2+2) then
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enddo; enddo
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! forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt)&
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! do l = 1_pInt,3_pInt
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! temp33_Complex(m,n) = sum(s0_reference(m,n, 1:3,1:3)* tensorField_fourier(i,j,k,1:3,1:3))
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! do n = 1_pInt,3_pInt
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! else
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! temp33_Real(l,n) = sum(c0_reference(l,1:3,n,1:3)*xiDyad)
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forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
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! enddo; enddo
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xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k)
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temp33_Real= math_mul3333xx33(c0_reference,xiDyad)
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forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
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! max_diag = max(max_diag,maxval( math_mul33x33(temp33_Real,math_inv33(temp33_Real)),&
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temp33_Real(l,m) = sum(c0_reference(l,1:3,m,1:3)*xiDyad)
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! reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3])))
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temp33_Real = math_inv33(temp33_Real)
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! max_offdiag = max(max_offdiag,maxval( math_mul33x33(temp33_Real,math_inv33(temp33_Real)),&
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forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, p=1_pInt:3_pInt)&
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! reshape([ .true.,.false.,.false.,.false.,.true.,.false.,.false.,.false.,.true.],[ 3,3])))
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gamma_hat(1,1,1, l,m,n,p) = temp33_Real(l,n)*xiDyad(m,p)
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! temp33_Real = math_inv33(temp33_Real)
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forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
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else
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temp33_Complex(l,m) = sum(gamma_hat(1,1,1, l,m, 1:3,1:3) * tensorField_fourier(i,j,k,1:3,1:3))
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xiDyad = 0.0_pReal
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tensorField_fourier(i,j,k,1:3,1:3) = temp33_Complex
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temp33_Real = 0.0_pReal
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! endif
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endif
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do l=1_pInt,3_pInt; do m=1_pInt,3_pInt; do n=1_pInt,3_pInt; do p=1_pInt,3_pInt
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gamma_hat(1,1,1, 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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enddo; enddo; enddo; enddo
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! if (k==res(3)/2 .or. k==res(3)/2+2 .or.&
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! j==res(2)/2 .or. j==res(2)/2+2 .or.&
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! i==res(1)/2 .or. i==res(1)/2+2) then
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! print*,'gamma_hat', gamma_hat(1,1,1,1:3,1:3,1:3,1:3)
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! print*, 's0', s0_reference
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! pause
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! endif
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do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
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temp33_Complex(m,n) = sum(gamma_hat(1,1,1, m,n, 1:3,1:3) * tensorField_fourier(i,j,k,1:3,1:3))
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enddo; enddo
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tensorField_fourier(i,j,k,1:3,1:3) = temp33_Complex
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enddo; enddo; enddo
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enddo; enddo; enddo
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else ! use precalculated gamma-operator
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
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else ! use precalculated gamma-operator
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do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt,res1_red
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forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt) &
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temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) * tensorField_fourier(i,j,k,1:3,1:3))
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temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) * tensorField_fourier(i,j,k,1:3,1:3))
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enddo; enddo
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tensorField_fourier(i,j,k, 1:3,1:3) = temp33_Complex
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tensorField_fourier(i,j,k,1:3,1:3) = temp33_Complex
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enddo; enddo; enddo
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enddo; enddo; enddo
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endif
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if (simplified_algorithm) then ! do not use the polarization field based algorithm
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tensorField_fourier(1,1,1,1:3,1:3) = (defgrad_av_lab - defgradAim_lab) & ! assign (negative) average deformation gradient change to zero frequency (real part)
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* real(Npoints,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
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else
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tensorField_fourier(1,1,1,1:3,1:3) = defgradAim_lab * real(Npoints,pReal) ! assign deformation aim to zero frequency (real part)
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endif
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endif
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tensorField_fourier(1,1,1,1:3,1:3) = (defgrad_av_lab -defgradAim_lab)& ! assign (negative) average deformation gradient change to zero frequency (real part)
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* real(Npoints,pReal)
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if (.not. simplified_algorithm) tensorField_fourier(1,1,1,1:3,1:3) = & ! assign deformation aim to zero frequency (real part)
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defgradAim_lab * real(Npoints,pReal)
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! print*, 'max off diagonal', max_offdiag
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! print*, 'max diagonal', max_diag
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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! comparing 1 and 3x3 inverse FT results
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! comparing 1 and 3x3 inverse FT results
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if (debugFFTW) then
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if (debugFFTW) then
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