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DAMASK_EICMD
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fixed bug concerning calculation of gamma operator and improved output to screen

This commit is contained in:
Martin Diehl 2012-02-13 12:38:46 +00:00
parent fa32a00d56
commit df07299f78
1 changed files with 52 additions and 72 deletions
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98
code/DAMASK_spectral.f90
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@ -525,29 +525,21 @@ program DAMASK_spectral
else ! precalculation of gamma_hat field else ! precalculation of gamma_hat field
allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3)); gamma_hat = 0.0_pReal allocate (gamma_hat(res1_red ,res(2),res(3),3,3,3,3)); gamma_hat = 0.0_pReal
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res1_red
if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then
do m = 1_pInt ,3_pInt; do p = 1_pInt,3_pInt
xiDyad(m,p) = xi(m, i,j,k)*xi(p, i,j,k)
enddo; enddo
! do l = 1_pInt,3_pInt
! do n = 1_pInt,3_pInt
! temp33_Real(l,n) = sum(c0_reference(l,1:3,n,1:3)*xiDyad(1:3,1:3))
! enddo; enddo
temp33_Real= math_mul3333xx33(c0_reference,xiDyad)
temp33_Real = math_inv33(temp33_Real)
else
xiDyad = 0.0_pReal
temp33_Real = 0.0_pReal
endif
! if(k==res(3)/2 .or. k==res(3)/2+2 .or.& ! if(k==res(3)/2 .or. k==res(3)/2+2 .or.&
! j==res(2)/2 .or. j==res(2)/2+2 .or.& ! j==res(2)/2 .or. j==res(2)/2+2 .or.&
! i==res(1)/2 .or. i==res(1)/2+2) & ! i==res(1)/2 .or. i==res(1)/2+2) then
! gamma_hat(1,1,1,1:3,1:3,1:3,1:3) = s0_reference ! gamma_hat(i,j,k,1:3,1:3,1:3,1:3) = s0_reference
do l=1_pInt,3_pInt; do m=1_pInt,3_pInt; do n=1_pInt,3_pInt; do p=1_pInt,3_pInt ! else
gamma_hat(i,j,k, l,m,n,p) = 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *& forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
(xiDyad(m,p)+xiDyad(p,m)) xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k)
enddo; enddo; enddo; enddo forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_Real(l,m) = sum(c0_reference(l,1:3,m,1:3)*xiDyad)
temp33_Real = math_inv33(temp33_Real)
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, p=1_pInt:3_pInt)&
gamma_hat(i,j,k, l,m,n,p) = temp33_Real(l,n)*xiDyad(m,p)
! endif
enddo; enddo; enddo enddo; enddo; enddo
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
endif endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -872,8 +864,8 @@ program DAMASK_spectral
err_stress_tol = maxval(abs(pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent err_stress_tol = maxval(abs(pstress_av)) * err_stress_tolrel ! don't use any tensor norm because the comparison should be coherent
print '(a)', '' print '(a)', ''
print '(a)', '... correcting deformation gradient to fulfill BCs ...............' print '(a)', '... correcting deformation gradient to fulfill BCs ...............'
print '(a,es10.4,a,f6.2)', 'error stress = ',err_stress, ', rel. error = ',& print '(a,f6.2,a,es10.4,a)', 'error stress = ', err_stress/err_stress_tol, &
err_stress/err_stress_tol ' (',err_stress,' Pa)'
defgradAim = defgradAim - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components defgradAim = defgradAim - math_mul3333xx33(s_prev, ((pstress_av - bc(loadcase)%stress))) ! residual on given stress components
if(debugGeneral) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'new deformation aim:',& if(debugGeneral) write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'new deformation aim:',&
math_transpose33(defgradAim) math_transpose33(defgradAim)
@ -954,7 +946,7 @@ program DAMASK_spectral
print '(a,es10.4)', 'divergence max FT/real = ',err_div_max/err_real_div_max print '(a,es10.4)', 'divergence max FT/real = ',err_div_max/err_real_div_max
print '(a,es10.4)', 'max deviat. from postProc = ',max_div_error print '(a,es10.4)', 'max deviat. from postProc = ',max_div_error
endif endif
print '(a,es10.4,a,f6.2)', 'error divergence = ',err_div, ', rel. error = ', err_div/err_div_tol print '(a,f6.2,a,es10.4,a)', 'error divergence = ', err_div/err_div_tol, ' (',err_div,' 1/m)'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! divergence is calculated from FT(stress), depending on algorithm use field for spectral method ! divergence is calculated from FT(stress), depending on algorithm use field for spectral method
@ -964,56 +956,44 @@ program DAMASK_spectral
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! to the actual spectral method calculation (mechanical equilibrium) ! to the actual spectral method calculation (mechanical equilibrium)
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res1_red do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res1_red
if (any(xi(1:3,i,j,k) /= 0.0_pReal)) then
do m = 1_pInt ,3_pInt; do p = 1_pInt,3_pInt
xiDyad(m,p) = xi(m, i,j,k)*xi(p, i,j,k)
enddo; enddo
! do l = 1_pInt,3_pInt
! do n = 1_pInt,3_pInt
! temp33_Real(l,n) = sum(c0_reference(l,1:3,n,1:3)*xiDyad)
! enddo; enddo
temp33_Real= math_mul3333xx33(c0_reference,xiDyad)
! max_diag = max(max_diag,maxval( math_mul33x33(temp33_Real,math_inv33(temp33_Real)),&
! reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3])))
! max_offdiag = max(max_offdiag,maxval( math_mul33x33(temp33_Real,math_inv33(temp33_Real)),&
! reshape([ .true.,.false.,.false.,.false.,.true.,.false.,.false.,.false.,.true.],[ 3,3])))
! temp33_Real = math_inv33(temp33_Real)
else
xiDyad = 0.0_pReal
temp33_Real = 0.0_pReal
endif
do l=1_pInt,3_pInt; do m=1_pInt,3_pInt; do n=1_pInt,3_pInt; do p=1_pInt,3_pInt
gamma_hat(1,1,1, l,m,n,p) = 0.25*(temp33_Real(l,n)+temp33_Real(n,l)) *&
(xiDyad(m,p)+xiDyad(p,m))
enddo; enddo; enddo; enddo
! if(k==res(3)/2 .or. k==res(3)/2+2 .or.& ! if(k==res(3)/2 .or. k==res(3)/2+2 .or.&
! j==res(2)/2 .or. j==res(2)/2+2 .or.& ! j==res(2)/2 .or. j==res(2)/2+2 .or.&
! i==res(1)/2 .or. i==res(1)/2+2) then ! i==res(1)/2 .or. i==res(1)/2+2) then
! print*,'gamma_hat', gamma_hat(1,1,1,1:3,1:3,1:3,1:3) ! forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt)&
! print*, 's0', s0_reference ! temp33_Complex(m,n) = sum(s0_reference(m,n, 1:3,1:3)* tensorField_fourier(i,j,k,1:3,1:3))
! pause ! else
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_Real(l,m) = sum(c0_reference(l,1:3,m,1:3)*xiDyad)
temp33_Real = math_inv33(temp33_Real)
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, p=1_pInt:3_pInt)&
gamma_hat(1,1,1, l,m,n,p) = temp33_Real(l,n)*xiDyad(m,p)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
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))
tensorField_fourier(i,j,k,1:3,1:3) = temp33_Complex
! endif ! endif
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt
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))
enddo; enddo
tensorField_fourier(i,j,k,1:3,1:3) = temp33_Complex
enddo; enddo; enddo enddo; enddo; enddo
else ! use precalculated gamma-operator else ! use precalculated gamma-operator
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt,res1_red do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt,res1_red
do m = 1_pInt,3_pInt; do n = 1_pInt,3_pInt forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt) &
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)) 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))
enddo; enddo
tensorField_fourier(i,j,k, 1:3,1:3) = temp33_Complex tensorField_fourier(i,j,k, 1:3,1:3) = temp33_Complex
enddo; enddo; enddo enddo; enddo; enddo
endif endif
if (simplified_algorithm) then ! do not use the polarization field based algorithm
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) 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)
* real(Npoints,pReal) * real(Npoints,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
if (.not. simplified_algorithm) tensorField_fourier(1,1,1,1:3,1:3) = & ! assign deformation aim to zero frequency (real part) else
defgradAim_lab * real(Npoints,pReal) tensorField_fourier(1,1,1,1:3,1:3) = defgradAim_lab * real(Npoints,pReal) ! assign deformation aim to zero frequency (real part)
! print*, 'max off diagonal', max_offdiag endif
! print*, 'max diagonal', max_diag
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! comparing 1 and 3x3 inverse FT results ! comparing 1 and 3x3 inverse FT results
if (debugFFTW) then if (debugFFTW) then