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Martin Diehl
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@ -817,7 +817,7 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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B, &
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B, &
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Fe, & ! elastic deformation gradient
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Fe, & ! elastic deformation gradient
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temp_33
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temp_33
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real(pReal), dimension(9) :: work ! needed for matrix inversion by LAPACK
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real(pReal), dimension(9) :: temp_9 ! needed for matrix inversion by LAPACK
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integer, dimension(9) :: devNull_9 ! needed for matrix inversion by LAPACK
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integer, dimension(9) :: devNull_9 ! needed for matrix inversion by LAPACK
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real(pReal), dimension(9,9) :: dRLp_dLp, & ! partial derivative of residuum (Jacobian for Newton-Raphson scheme)
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real(pReal), dimension(9,9) :: dRLp_dLp, & ! partial derivative of residuum (Jacobian for Newton-Raphson scheme)
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dRLp_dLp2, & ! working copy of dRdLp
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dRLp_dLp2, & ! working copy of dRdLp
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@ -864,9 +864,9 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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Liguess = crystallite_Li(1:3,1:3,ipc,ip,el) ! take as first guess
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Liguess = crystallite_Li(1:3,1:3,ipc,ip,el) ! take as first guess
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call math_invert33(invFp_current,devNull,error,crystallite_subFp0(1:3,1:3,ipc,ip,el))
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call math_invert33(invFp_current,devNull,error,crystallite_subFp0(1:3,1:3,ipc,ip,el))
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if (error) return
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if (error) return ! error
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call math_invert33(invFi_current,devNull,error,crystallite_subFi0(1:3,1:3,ipc,ip,el))
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call math_invert33(invFi_current,devNull,error,crystallite_subFi0(1:3,1:3,ipc,ip,el))
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if (error) return
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if (error) return ! error
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A = matmul(F,invFp_current) ! intermediate tensor needed later to calculate dFe_dLp
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A = matmul(F,invFp_current) ! intermediate tensor needed later to calculate dFe_dLp
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@ -878,7 +878,7 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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NiterationStressLi = 0
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NiterationStressLi = 0
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LiLoop: do
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LiLoop: do
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NiterationStressLi = NiterationStressLi + 1
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NiterationStressLi = NiterationStressLi + 1
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if (NiterationStressLi>num%nStress) return
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if (NiterationStressLi>num%nStress) return ! error
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invFi_new = matmul(invFi_current,math_I3 - dt*Liguess)
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invFi_new = matmul(invFi_current,math_I3 - dt*Liguess)
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Fi_new = math_inv33(invFi_new)
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Fi_new = math_inv33(invFi_new)
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@ -892,7 +892,7 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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NiterationStressLp = 0
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NiterationStressLp = 0
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LpLoop: do
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LpLoop: do
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NiterationStressLp = NiterationStressLp + 1
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NiterationStressLp = NiterationStressLp + 1
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if (NiterationStressLp>num%nStress) return
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if (NiterationStressLp>num%nStress) return ! error
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B = math_I3 - dt*Lpguess
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B = math_I3 - dt*Lpguess
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Fe = matmul(matmul(A,B), invFi_new)
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Fe = matmul(matmul(A,B), invFi_new)
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@ -908,21 +908,24 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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residuumLp = Lpguess - Lp_constitutive
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residuumLp = Lpguess - Lp_constitutive
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if (any(IEEE_is_NaN(residuumLp))) then
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if (any(IEEE_is_NaN(residuumLp))) then
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return ! ...me = .false. to inform integrator about problem
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return ! error
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elseif (norm2(residuumLp) < aTolLp) then ! converged if below absolute tolerance
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elseif (norm2(residuumLp) < aTolLp) then ! converged if below absolute tolerance
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exit LpLoop ! ...leave iteration loop
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exit LpLoop
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elseif (NiterationStressLp == 1 .or. norm2(residuumLp) < norm2(residuumLp_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
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elseif (NiterationStressLp == 1 .or. norm2(residuumLp) < norm2(residuumLp_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
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residuumLp_old = residuumLp ! ...remember old values and...
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residuumLp_old = residuumLp ! ...remember old values and...
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Lpguess_old = Lpguess
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Lpguess_old = Lpguess
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steplengthLp = 1.0_pReal ! ...proceed with normal step length (calculate new search direction)
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steplengthLp = 1.0_pReal ! ...proceed with normal step length (calculate new search direction)
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else ! not converged and residuum not improved...
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else ! not converged and residuum not improved...
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steplengthLp = num%subStepSizeLp * steplengthLp ! ...try with smaller step length in same direction
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steplengthLp = num%subStepSizeLp * steplengthLp ! ...try with smaller step length in same direction
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Lpguess = Lpguess_old + steplengthLp * deltaLp
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Lpguess = Lpguess_old &
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+ deltaLp * stepLengthLp
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cycle LpLoop
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cycle LpLoop
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endif
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endif
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!* calculate Jacobian for correction term
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!* calculate Jacobian for correction term
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if (mod(jacoCounterLp, num%iJacoLpresiduum) == 0) then
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if (mod(jacoCounterLp, num%iJacoLpresiduum) == 0) then
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jacoCounterLp = jacoCounterLp + 1
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do o=1,3; do p=1,3
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do o=1,3; do p=1,3
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dFe_dLp(o,1:3,p,1:3) = A(o,p)*transpose(invFi_new) ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
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dFe_dLp(o,1:3,p,1:3) = A(o,p)*transpose(invFi_new) ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
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enddo; enddo
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enddo; enddo
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@ -930,15 +933,14 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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dRLp_dLp = math_identity2nd(9) &
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dRLp_dLp = math_identity2nd(9) &
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- math_3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dS,dS_dFe),dFe_dLp))
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- math_3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dS,dS_dFe),dFe_dLp))
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dRLp_dLp2 = dRLp_dLp ! will be overwritten in first call to LAPACK routine
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dRLp_dLp2 = dRLp_dLp ! will be overwritten in first call to LAPACK routine
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work = math_33to9(residuumLp)
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temp_9 = math_33to9(residuumLp)
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call dgesv(9,1,dRLp_dLp2,9,devNull_9,work,9,ierr) ! solve dRLp/dLp * delta Lp = -res for delta Lp
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call dgesv(9,1,dRLp_dLp2,9,devNull_9,temp_9,9,ierr) ! solve dRLp/dLp * delta Lp = -res for delta Lp
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if (ierr /= 0) return
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if (ierr /= 0) return ! error
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deltaLp = - math_9to33(work)
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deltaLp = - math_9to33(temp_9)
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endif
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endif
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jacoCounterLp = jacoCounterLp + 1
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Lpguess = Lpguess + steplengthLp * deltaLp
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Lpguess = Lpguess &
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+ deltaLp * steplengthLp
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enddo LpLoop
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enddo LpLoop
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call constitutive_LiAndItsTangents(Li_constitutive, dLi_dS, dLi_dFi, &
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call constitutive_LiAndItsTangents(Li_constitutive, dLi_dS, dLi_dFi, &
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@ -948,22 +950,25 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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aTolLi = max(num%rTol_crystalliteStress * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error
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aTolLi = max(num%rTol_crystalliteStress * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error
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num%aTol_crystalliteStress) ! minimum lower cutoff
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num%aTol_crystalliteStress) ! minimum lower cutoff
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residuumLi = Liguess - Li_constitutive
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residuumLi = Liguess - Li_constitutive
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if (any(IEEE_is_NaN(residuumLi))) then ! NaN in residuum...
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if (any(IEEE_is_NaN(residuumLi))) then
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return ! ...me = .false. to inform integrator about problem
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return ! error
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elseif (norm2(residuumLi) < aTolLi) then ! converged if below absolute tolerance
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elseif (norm2(residuumLi) < aTolLi) then ! converged if below absolute tolerance
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exit LiLoop ! ...leave iteration loop
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exit LiLoop
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elseif (NiterationStressLi == 1 .or. norm2(residuumLi) < norm2(residuumLi_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
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elseif (NiterationStressLi == 1 .or. norm2(residuumLi) < norm2(residuumLi_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
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residuumLi_old = residuumLi ! ...remember old values and...
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residuumLi_old = residuumLi ! ...remember old values and...
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Liguess_old = Liguess
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Liguess_old = Liguess
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steplengthLi = 1.0_pReal ! ...proceed with normal step length (calculate new search direction)
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steplengthLi = 1.0_pReal ! ...proceed with normal step length (calculate new search direction)
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else ! not converged and residuum not improved...
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else ! not converged and residuum not improved...
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steplengthLi = num%subStepSizeLi * steplengthLi ! ...try with smaller step length in same direction
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steplengthLi = num%subStepSizeLi * steplengthLi ! ...try with smaller step length in same direction
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Liguess = Liguess_old + steplengthLi * deltaLi
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Liguess = Liguess_old &
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+ deltaLi * steplengthLi
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cycle LiLoop
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cycle LiLoop
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endif
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endif
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!* calculate Jacobian for correction term
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!* calculate Jacobian for correction term
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if (mod(jacoCounterLi, num%iJacoLpresiduum) == 0) then
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if (mod(jacoCounterLi, num%iJacoLpresiduum) == 0) then
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jacoCounterLi = jacoCounterLi + 1
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temp_33 = matmul(matmul(A,B),invFi_current)
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temp_33 = matmul(matmul(A,B),invFi_current)
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do o=1,3; do p=1,3
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do o=1,3; do p=1,3
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dFe_dLi(1:3,o,1:3,p) = -dt*math_I3(o,p)*temp_33 ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
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dFe_dLi(1:3,o,1:3,p) = -dt*math_I3(o,p)*temp_33 ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
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@ -976,26 +981,22 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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- math_3333to99(math_mul3333xx3333(dLi_dS, math_mul3333xx3333(dS_dFe, dFe_dLi) &
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- math_3333to99(math_mul3333xx3333(dLi_dS, math_mul3333xx3333(dS_dFe, dFe_dLi) &
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+ math_mul3333xx3333(dS_dFi, dFi_dLi))) &
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+ math_mul3333xx3333(dS_dFi, dFi_dLi))) &
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- math_3333to99(math_mul3333xx3333(dLi_dFi, dFi_dLi))
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- math_3333to99(math_mul3333xx3333(dLi_dFi, dFi_dLi))
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work = math_33to9(residuumLi)
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temp_9 = math_33to9(residuumLi)
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call dgesv(9,1,dRLi_dLi,9,devNull_9,work,9,ierr) ! solve dRLi/dLp * delta Li = -res for delta Li
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call dgesv(9,1,dRLi_dLi,9,devNull_9,temp_9,9,ierr) ! solve dRLi/dLp * delta Li = -res for delta Li
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if (ierr /= 0) return
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if (ierr /= 0) return ! error
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deltaLi = - math_9to33(temp_9)
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deltaLi = - math_9to33(work)
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endif
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endif
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jacoCounterLi = jacoCounterLi + 1
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Liguess = Liguess + steplengthLi * deltaLi
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Liguess = Liguess &
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+ deltaLi * steplengthLi
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enddo LiLoop
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enddo LiLoop
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!* calculate new plastic and elastic deformation gradient
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invFp_new = matmul(invFp_current,B)
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invFp_new = matmul(invFp_current,B)
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invFp_new = invFp_new / math_det33(invFp_new)**(1.0_pReal/3.0_pReal) ! regularize
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invFp_new = invFp_new / math_det33(invFp_new)**(1.0_pReal/3.0_pReal) ! regularize
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call math_invert33(Fp_new,devNull,error,invFp_new)
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call math_invert33(Fp_new,devNull,error,invFp_new)
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if (error) return
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if (error) return ! error
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Fe_new = matmul(matmul(F,invFp_new),invFi_new)
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Fe_new = matmul(matmul(F,invFp_new),invFi_new)
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!--------------------------------------------------------------------------------------------------
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! stress integration was successful
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integrateStress = .true.
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integrateStress = .true.
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crystallite_P (1:3,1:3,ipc,ip,el) = matmul(matmul(F,invFp_new),matmul(S,transpose(invFp_new))) ! ToDo: We propably do not need to store P!
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crystallite_P (1:3,1:3,ipc,ip,el) = matmul(matmul(F,invFp_new),matmul(S,transpose(invFp_new))) ! ToDo: We propably do not need to store P!
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crystallite_S (1:3,1:3,ipc,ip,el) = S
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crystallite_S (1:3,1:3,ipc,ip,el) = S
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@ -1007,6 +1008,7 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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crystallite_invFp(1:3,1:3,ipc,ip,el) = invFp_new
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crystallite_invFp(1:3,1:3,ipc,ip,el) = invFp_new
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crystallite_invFi(1:3,1:3,ipc,ip,el) = invFi_new
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crystallite_invFi(1:3,1:3,ipc,ip,el) = invFi_new
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end function integrateStress
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end function integrateStress
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