diff --git a/trunk/CPFEM.f90 b/trunk/CPFEM.f90 deleted file mode 100644 index bbe69090f..000000000 --- a/trunk/CPFEM.f90 +++ /dev/null @@ -1,606 +0,0 @@ -!############################################################## - MODULE CPFEM -!############################################################## -! *** CPFEM engine *** -! - use prec, only: pReal,pInt - implicit none -! -! **************************************************************** -! *** General variables for the material behaviour calculation *** -! **************************************************************** - real(pReal), dimension (:,:), allocatable :: CPFEM_Temperature - real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_ffn_bar - real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_ffn1_bar - real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_PK1_bar - real(pReal), dimension (:,:,:,:,:,:),allocatable :: CPFEM_dPdF_bar - real(pReal), dimension (:,:,:), allocatable :: CPFEM_stress_bar - real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_jaco_bar - real(pReal), dimension (:,:,:,:), allocatable :: CPFEM_results - real(pReal), dimension (:,:,:,:,:), allocatable :: CPFEM_Fp_old - real(pReal), dimension (:,:,:,:,:), allocatable :: CPFEM_Fp_new - real(pReal), parameter :: CPFEM_odd_stress = 1e15_pReal, CPFEM_odd_jacobian = 1e50_pReal - integer(pInt) :: CPFEM_Nresults = 4_pInt ! three Euler angles plus volume fraction - logical :: CPFEM_init_done = .false. ! remember if init has been done already - logical :: CPFEM_calc_done = .false. ! remember if first IP has already calced the results - -! - CONTAINS -! -!********************************************************* -!*** allocate the arrays defined in module CPFEM *** -!*** and initialize them *** -!********************************************************* - SUBROUTINE CPFEM_init(Temperature) -! - use prec - use math, only: math_EulertoR, math_I3, math_identity2nd - use mesh - use constitutive -! - implicit none -! - real(pReal) Temperature - integer(pInt) e,i,g -! -! *** mpie.marc parameters *** - allocate(CPFEM_Temperature (mesh_maxNips,mesh_NcpElems)) ; CPFEM_Temperature = Temperature - allocate(CPFEM_ffn_bar (3,3,mesh_maxNips,mesh_NcpElems)) - forall(e=1:mesh_NcpElems,i=1:mesh_maxNips) CPFEM_ffn_bar(:,:,i,e) = math_I3 - allocate(CPFEM_ffn1_bar (3,3,mesh_maxNips,mesh_NcpElems)) ; CPFEM_ffn1_bar = CPFEM_ffn_bar - allocate(CPFEM_PK1_bar (3,3,mesh_maxNips,mesh_NcpElems)) ; CPFEM_PK1_bar = 0.0_pReal - allocate(CPFEM_dPdF_bar(3,3,3,3,mesh_maxNips,mesh_NcpElems)) ; CPFEM_dPdF_bar = 0.0_pReal - allocate(CPFEM_stress_bar(6,mesh_maxNips,mesh_NcpElems)) ; CPFEM_stress_bar = 0.0_pReal - allocate(CPFEM_jaco_bar(6,6,mesh_maxNips,mesh_NcpElems)) ; CPFEM_jaco_bar = 0.0_pReal -! -! *** User defined results !!! MISSING incorporate consti_Nresults *** - allocate(CPFEM_results(CPFEM_Nresults+constitutive_maxNresults,constitutive_maxNgrains,mesh_maxNips,mesh_NcpElems)) - CPFEM_results = 0.0_pReal -! -! *** Plastic deformation gradient at (t=t0) and (t=t1) *** - allocate(CPFEM_Fp_new(3,3,constitutive_maxNgrains,mesh_maxNips,mesh_NcpElems)) ; CPFEM_Fp_new = 0.0_pReal - allocate(CPFEM_Fp_old(3,3,constitutive_maxNgrains,mesh_maxNips,mesh_NcpElems)) - forall (e=1:mesh_NcpElems,i=1:mesh_maxNips,g=1:constitutive_maxNgrains) & - CPFEM_Fp_old(:,:,g,i,e) = math_EulerToR(constitutive_EulerAngles(:,g,i,e)) ! plastic def gradient reflects init orientation -! -! *** Output to MARC output file *** - write(6,*) - write(6,*) 'CPFEM Initialization' - write(6,*) - write(6,*) 'CPFEM_Temperature: ', shape(CPFEM_Temperature) - write(6,*) 'CPFEM_ffn_bar: ', shape(CPFEM_ffn_bar) - write(6,*) 'CPFEM_ffn1_bar: ', shape(CPFEM_ffn1_bar) - write(6,*) 'CPFEM_PK1_bar: ', shape(CPFEM_PK1_bar) - write(6,*) 'CPFEM_dPdF_bar: ', shape(CPFEM_dPdF_bar) - write(6,*) 'CPFEM_stress_bar: ', shape(CPFEM_stress_bar) - write(6,*) 'CPFEM_jaco_bar: ', shape(CPFEM_jaco_bar) - write(6,*) 'CPFEM_results: ', shape(CPFEM_results) - write(6,*) 'CPFEM_Fp_old: ', shape(CPFEM_Fp_old) - write(6,*) 'CPFEM_Fp_new: ', shape(CPFEM_Fp_new) - write(6,*) - call flush(6) - return -! - END SUBROUTINE -! -! -!*********************************************************************** -!*** perform initialization at first call, update variables and *** -!*** call the actual material model *** -! -! CPFEM_mode computation mode (regular, collection, recycle) -! ffn deformation gradient for t=t0 -! ffn1 deformation gradient for t=t1 -! Temperature temperature -! CPFEM_dt time increment -! CPFEM_en element number -! CPFEM_in intergration point number -! CPFEM_stress stress vector in Mandel notation -! CPFEM_updateJaco flag to initiate computation of Jacobian -! CPFEM_jaco jacobian in Mandel notation -! CPFEM_ngens size of stress strain law -!*********************************************************************** - SUBROUTINE CPFEM_general(CPFEM_mode, ffn, ffn1, Temperature, CPFEM_dt,& - CPFEM_en, CPFEM_in, CPFEM_stress, CPFEM_updateJaco, CPFEM_jaco, CPFEM_ngens) -! note: CPFEM_stress = Cauchy stress cs(6) and CPFEM_jaco = Consistent tangent dcs/de -! - use prec, only: pReal,pInt - use FEsolving - use debug - use math, only: math_init, invnrmMandel, math_identity2nd, math_Mandel3333to66,math_Mandel33to6,math_Mandel6to33,math_det3x3,math_I3 - use mesh, only: mesh_init,mesh_FEasCP, mesh_NcpElems, FE_Nips, FE_mapElemtype, mesh_element - use crystal, only: crystal_Init - use constitutive, only: constitutive_init,constitutive_state_old,constitutive_state_new,material_Cslip_66 - implicit none -! - integer(pInt) CPFEM_en, CPFEM_in, cp_en, CPFEM_ngens, i,j,k,l,m,n, e - real(pReal), dimension (3,3) :: ffn,ffn1,Kirchhoff_bar - real(pReal), dimension (3,3,3,3) :: H_bar - real(pReal), dimension(CPFEM_ngens) :: CPFEM_stress - real(pReal), dimension(CPFEM_ngens,CPFEM_ngens) :: CPFEM_jaco - real(pReal) Temperature,CPFEM_dt,J_inverse - integer(pInt) CPFEM_mode ! 1: regular computation, 2: collection, 3: recycling - logical CPFEM_updateJaco -! - if (.not. CPFEM_init_done) then ! initialization step - ! three dimensional stress state check missing? - call math_init() - call mesh_init() - call crystal_init() - call constitutive_init() - call CPFEM_init(Temperature) - CPFEM_init_done = .true. - endif - - cp_en = mesh_FEasCP('elem',CPFEM_en) - if (cp_en == 1 .and. CPFEM_in == 1) & - write(6,'(a6,x,i4,x,a4,x,i4,x,a10,x,i2,x,a10,x,i2,x,a10,x,i2)') & - 'elem',cp_en,'IP',CPFEM_in,'theInc',theInc,'theCycle',theCycle,'theLovl',theLovl,'mode',CPFEM_mode - - select case (CPFEM_mode) - case (2,1) ! regular computation (with aging of results) - if (.not. CPFEM_calc_done) then ! puuh, me needs doing all the work... - write (6,*) 'puuh me needs doing all the work', cp_en - if (CPFEM_mode == 1) then ! age results at start of new increment - CPFEM_Fp_old = CPFEM_Fp_new - constitutive_state_old = constitutive_state_new - write (6,*) '#### aged results' - endif - - debug_cutbackDistribution = 0_pInt ! initialize debugging data - debug_InnerLoopDistribution = 0_pInt - debug_OuterLoopDistribution = 0_pInt - - do e=1,mesh_NcpElems ! ## this shall be done in a parallel loop in the future ## - do i=1,FE_Nips(mesh_element(2,e)) ! iterate over all IPs of this element's type - debugger = (e==1 .and. i==1) ! switch on debugging for first IP in first element - call CPFEM_MaterialPoint(CPFEM_updateJaco, CPFEM_dt, i, e) - enddo - enddo - - call debug_info() ! output of debugging/performance statistics - CPFEM_calc_done = .true. ! now calc is done - endif - ! translate from P and dP/dF to CS and dCS/dE - Kirchhoff_bar = matmul(CPFEM_PK1_bar(:,:,CPFEM_in, cp_en),transpose(CPFEM_ffn1_bar(:,:,CPFEM_in, cp_en))) - J_inverse = 1.0_pReal/math_det3x3(CPFEM_ffn1_bar(:,:,CPFEM_in, cp_en)) - CPFEM_stress_bar(1:CPFEM_ngens,CPFEM_in,cp_en) = math_Mandel33to6(J_inverse*Kirchhoff_bar) -! - H_bar = 0.0_pReal - forall(i=1:3,j=1:3,k=1:3,l=1:3,m=1:3,n=1:3) & - H_bar(i,j,k,l) = H_bar(i,j,k,l) + & - (CPFEM_ffn1_bar(j,m,CPFEM_in, cp_en)*CPFEM_ffn1_bar(l,n,CPFEM_in, cp_en)*CPFEM_dPdF_bar(i,m,k,n,CPFEM_in, cp_en) - & - math_I3(j,l)*CPFEM_ffn1_bar(i,m,CPFEM_in, cp_en)*CPFEM_PK1_bar(k,m, CPFEM_in, cp_en)) + & - 0.5_pReal*(math_I3(i,k)*Kirchhoff_bar(j,l) + math_I3(j,l)*Kirchhoff_bar(i,k) + & - math_I3(i,l)*Kirchhoff_bar(j,k) + math_I3(j,k)*Kirchhoff_bar(i,l)) - CPFEM_jaco_bar(1:CPFEM_ngens,1:CPFEM_ngens,CPFEM_in,cp_en) = math_Mandel3333to66(J_inverse*H_bar) - - case (3) ! collect and return odd result - CPFEM_Temperature(CPFEM_in,cp_en) = Temperature - CPFEM_ffn_bar(:,:,CPFEM_in,cp_en) = ffn - CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en) = ffn1 - CPFEM_stress_bar(1:CPFEM_ngens,CPFEM_in,cp_en) = CPFEM_odd_stress - CPFEM_jaco_bar(1:CPFEM_ngens,1:CPFEM_ngens,CPFEM_in,cp_en) = CPFEM_odd_jacobian*math_identity2nd(CPFEM_ngens) - CPFEM_calc_done = .false. - - case (4) ! do nothing since we can recycle the former results (MARC specialty) - end select -! -! return the local stress and the jacobian from storage - CPFEM_stress(1:CPFEM_ngens) = CPFEM_stress_bar(1:CPFEM_ngens,CPFEM_in,cp_en) - CPFEM_jaco(1:CPFEM_ngens,1:CPFEM_ngens) = CPFEM_jaco_bar(1:CPFEM_ngens,1:CPFEM_ngens,CPFEM_in,cp_en) - if (cp_en == 1 .and. CPFEM_in == 1) write (6,*) 'stress',CPFEM_stress -! - return -! - END SUBROUTINE -! -!********************************************************** -!*** calculate the material point behaviour *** -!********************************************************** - SUBROUTINE CPFEM_MaterialPoint(& - updateJaco,& ! flag to initiate Jacobian updating - CPFEM_dt,& ! Time increment (dt) - CPFEM_in,& ! Integration point number - cp_en) ! Element number -! - use prec, only: pReal,pInt,ijaco,nCutback - use debug - use math, only: math_pDecomposition,math_RtoEuler, inDeg, math_I3, math_invert3x3 - use IO, only: IO_error - use mesh, only: mesh_element - use constitutive - implicit none -! - integer(pInt), parameter :: i_now = 1_pInt,i_then = 2_pInt - character(len=128) msg - integer(pInt) cp_en,CPFEM_in,grain,i,max_cutbacks - logical updateJaco,error,cutback,post_flag - real(pReal) CPFEM_dt,dt,t,volfrac,det - real(pReal), dimension(3,3) :: PK1 - real(pReal), dimension(3,3,3,3) :: dPdF - real(pReal), dimension(3,3) :: Fe,U,R,deltaFg,invFgthen,invFpnow,Lp - real(pReal), dimension(3,3,2) :: Fg,Fp - real(pReal), dimension(constitutive_maxNstatevars,2) :: state - real(pReal), dimension (:), allocatable :: post_results -! - CPFEM_PK1_bar(:,:,CPFEM_in,cp_en) = 0.0_pReal ! zero out average first PK stress - if (updateJaco) CPFEM_dPdF_bar(:,:,:,:,CPFEM_in,cp_en) = 0.0_pReal ! zero out average consistent tangent -! -! -------------- grain loop ----------------- - do grain = 1,texture_Ngrains(mesh_element(4,cp_en)) - allocate(post_results(constitutive_Nresults(grain,CPFEM_in,cp_en))) ; post_results = 0.0_pReal -! - i = 0_pInt ! cutback counter - max_cutbacks = 0_pInt ! maximum depth of cut backing - dt = CPFEM_dt - state(:,i_now) = constitutive_state_old(:,grain,CPFEM_in,cp_en) - Fg(:,:,i_now) = CPFEM_ffn_bar(:,:,CPFEM_in,cp_en) - Fp(:,:,i_now) = CPFEM_Fp_old(:,:,grain,CPFEM_in,cp_en) - invFgthen = 0.0_pReal - invFpnow = 0.0_pReal - call math_invert3x3(CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en),invFgthen,det,error) - call math_invert3x3(Fp(:,:,i_now),invFpnow,det,error) - if (dt /= 0.0_pReal) then - Lp = (math_I3-matmul(Fp(:,:,i_now),matmul(invFgthen,matmul(Fg(:,:,i_now),invFpnow))))/dt ! fully plastic initial guess - else - Lp = 0.0_pReal ! fully elastic guess - endif -! - deltaFg = CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en)-CPFEM_ffn_bar(:,:,CPFEM_in,cp_en) - Fg(:,:,i_then) = Fg(:,:,i_now) - Fp(:,:,i_then) = Fp(:,:,i_now) - state(:,i_then) = 0.0_pReal ! state_old as initial guess - t = 0.0_pReal - cutback = .false. ! no cutback has happened so far - msg = '' - if (debugger) then - write(6,*) 'required Fg from FEM' - write(6,'(3(3(f5.3,x),/))') CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en) - write(6,*) 'my Fp_old' - write(6,'(3(3(f5.3,x),/))') CPFEM_Fp_old(:,:,grain,CPFEM_in,cp_en) - write(6,*) 'my Fp_new' - write(6,'(3(3(f5.3,x),/))') CPFEM_Fp_new(:,:,grain,CPFEM_in,cp_en) - write(6,*) 'my state old' - write(6,*) constitutive_state_old(:,grain,CPFEM_in,cp_en) - endif - -! -! ------- crystallite integration ----------- - do while ((t < CPFEM_dt) .or. (msg /= 'ok')) -! - if (t+dt < CPFEM_dt) then ! intermediate solution - t = t+dt ! next time inc - Fg(:,:,i_then) = Fg(:,:,i_then)+deltaFg ! corresponding Fg - post_flag = .false. - else ! full step solution - t = CPFEM_dt ! final time - Fg(:,:,i_then) = CPFEM_ffn1_bar(:,:,CPFEM_in,cp_en) ! final Fg - post_flag = .true. - endif -! - if (debugger .and. CPFEM_dt > 0.0_pReal) & - write (6,'(a,x,f7.5,x,a,x,f7.5,x,a,i2)') 'calculating from',(t-dt)/CPFEM_dt,'to',t/CPFEM_dt,'for grain',grain - - call CPFEM_Crystallite(msg,PK1,dPdF,post_results,post_flag,Lp,Fp(:,:,i_then),Fe,state(:,i_then),& - t,cp_en,CPFEM_in,grain,updateJaco .and. t==CPFEM_dt,& - Fg(:,:,i_then),Fp(:,:,i_now),state(:,i_now)) - if (msg == 'ok') then ! solution converged -! if (t == CPFEM_dt) then -! debug_cutbackDistribution(max_cutbacks+1) = debug_cutbackDistribution(max_cutbacks+1)+1 -! exit ! reached final "then" -! endif - if (.not. cutback) then ! stable solution at current speed? - dt = 2.0_pReal*dt ! double time-step - i = i-1_pInt ! dec cutback counter - endif - cutback = .false. ! solution in next step does not derive from a cutback - else ! solution not found - if (debugger) write (6,*) msg - i = i+1_pInt ! inc cutback counter - max_cutbacks = max(i,max_cutbacks) - cutback = .true. - if (i > nCutback) then ! limit exceeded? - debug_cutbackDistribution(nCutback+1) = debug_cutbackDistribution(nCutback+1)+1 - write(6,'(x,a,x,f10.8,x,a,x,f10.8,x,a,x,i6,x,a,x,i2,x,a,x,i2)') & - 'inc fraction:',t/CPFEM_dt,'from',(t-dt)/CPFEM_dt,'element:',cp_en,'IP:',CPFEM_in,'grain:',grain - write(6,*) 'cutback limit --> '//msg - call IO_error(600) - return ! byebye - else - t = t-dt ! rewind time - Fg(:,:,i_then) = Fg(:,:,i_then)-deltaFg ! rewind Fg - dt = 0.5_pReal*dt ! cut time-step in half - deltaFg = 0.5_pReal*deltaFg ! cut Fg-step in half - endif - endif - enddo ! crystallite integration (cutback loop) - - debug_cutbackDistribution(max_cutbacks+1) = debug_cutbackDistribution(max_cutbacks+1)+1 -! -! update crystallite matrices at t = t1 - CPFEM_Fp_new(:,:,grain,CPFEM_in,cp_en) = Fp(:,:,i_then) - constitutive_state_new(:,grain,CPFEM_in,cp_en) = state(:,i_then) -! -! contribute to IP result - volfrac = constitutive_matVolFrac(grain,CPFEM_in,cp_en)*constitutive_texVolFrac(grain,CPFEM_in,cp_en) - CPFEM_PK1_bar(:,:,CPFEM_in,cp_en) = CPFEM_PK1_bar(:,:,CPFEM_in,cp_en)+volfrac*PK1 ! average Cauchy stress - if (updateJaco) CPFEM_dPdF_bar(:,:,:,:,CPFEM_in,cp_en) = CPFEM_dPdF_bar(:,:,:,:,CPFEM_in,cp_en)+volfrac*dPdF ! consistent tangent -! -! update results plotted in MENTAT - call math_pDecomposition(Fe,U,R,error) ! polar decomposition - if (error) then - write(6,*) Fe - write(6,*) 'polar decomposition' - write(6,*) 'Grain: ',grain - write(6,*) 'Integration point: ',CPFEM_in - write(6,*) 'Element: ',mesh_element(1,cp_en) - call IO_error(650) - return - endif - CPFEM_results(1:3,grain,CPFEM_in,cp_en) = math_RtoEuler(transpose(R))*inDeg ! orientation - CPFEM_results(4 ,grain,CPFEM_in,cp_en) = volfrac ! volume fraction of orientation - CPFEM_results(5:4+constitutive_Nresults(grain,CPFEM_in,cp_en),grain,CPFEM_in,cp_en) = post_results -! - deallocate(post_results) - enddo ! grain loop -! - return -! - END SUBROUTINE -! -!******************************************************************** -! Calculates the stress for a single component -!******************************************************************** - subroutine CPFEM_Crystallite(& - msg,& ! return message - P,& ! first PK stress - dPdF,& ! consistent tangent - post_results,& ! plot results from constitutive model - post_flag,& ! its flag - Lp,& ! guess of plastic velocity gradient - Fp_new,& ! new plastic deformation gradient - Fe_new,& ! new "elastic" deformation gradient - state_new,& ! new state variable array -! - dt,& ! time increment - cp_en,& ! element number - CPFEM_in,& ! integration point number - grain,& ! grain number - updateJaco,& ! boolean to calculate Jacobi matrix - Fg_new,& ! new global deformation gradient - Fp_old,& ! old plastic deformation gradient - state_old) ! old state variable array -! - use prec, only: pReal,pInt,pert_Fg - use debug - use constitutive, only: constitutive_Nstatevars,constitutive_Nresults - use mesh, only: mesh_element - use math, only: math_Mandel6to33,math_Mandel33to6,math_Mandel3333to66,& - math_I3,math_det3x3,math_invert3x3 - implicit none -! - character(len=*) msg - logical updateJaco,error,post_flag - integer(pInt) cp_en,CPFEM_in,grain,i,j,k,l,m,n - real(pReal) dt,invJ,det - real(pReal), dimension(3,3) :: Lp,Lp_pert,Fg_old,Fg_new,Fg_pert,Fp_old,Fp_new,invFp_new,Fp_pert,invFp_pert - real(pReal), dimension(3,3) :: Fe_new,Fe_pert,Tstar,tau,P,P_pert,E_pert - real(pReal), dimension(3,3,3,3) :: dPdF - real(pReal), dimension(constitutive_Nstatevars(grain,CPFEM_in,cp_en)) :: state_old,state_new,state_pert - real(pReal), dimension(constitutive_Nresults(grain,CPFEM_in,cp_en)) :: post_results -! - call CPFEM_timeIntegration(msg,Lp,Fp_new,Fe_new,P,state_new,post_results,post_flag, & ! def gradients and PK2 at end of time step - dt,cp_en,CPFEM_in,grain,Fg_new,Fp_old,state_old) - if (msg /= 'ok') return ! solution not reached --> report back - if (updateJaco) then ! consistent tangent using - ! numerical perturbation of Fg (D. Tjahjanto Diss p.106) - call math_invert3x3(Fp_new,invFp_new,det,error) - if (error) then - msg = 'inversion of Fp_new' - return - endif - do k=1,3 - do l=1,3 - Fg_pert = Fg_new ! initialize perturbed Fg - Fg_pert(k,l) = Fg_pert(k,l) + pert_Fg ! perturb single component - Lp_pert = Lp - state_pert = state_new ! initial guess from end of time step - call CPFEM_timeIntegration(msg,Lp_pert,Fp_pert,Fe_pert,P_pert,state_pert,post_results,.false., & - dt,cp_en,CPFEM_in,grain,Fg_pert,Fp_old,state_old) - if (msg /= 'ok') then - msg = 'consistent tangent --> '//msg - return - endif -! - call math_invert3x3(Fp_pert,invFp_pert,det,error) - if (error) then - msg = 'inversion of Fp_pert' - return - endif -! - dPdF(:,:,k,l) = (P_pert-P)/pert_Fg ! constructin the tangent dP_ij/dFg_kl - enddo - enddo - endif -! - return -! - END SUBROUTINE -! -!*********************************************************************** -!*** fully-implicit two-level time integration *** -!*** based on a residuum in Lp and intermediate *** -!*** acceleration of the Newton-Raphson correction *** -!*********************************************************************** - SUBROUTINE CPFEM_timeIntegration(& - msg,& ! return message - Lpguess,& ! guess of plastic velocity gradient - Fp_new,& ! new plastic deformation gradient - Fe_new,& ! new "elastic" deformation gradient - P,& ! 1nd PK stress (taken as initial guess if /= 0) - state,& ! current microstructure at end of time inc (taken as guess if /= 0) - results,& ! post results from constitutive - wantsConstitutiveResults,& ! its flag -! - dt,& ! time increment - cp_en,& ! element number - CPFEM_in,& ! integration point number - grain,& ! grain number - Fg_new,& ! new total def gradient - Fp_old,& ! former plastic def gradient - state_old) ! former microstructure -! - use prec - use debug - use mesh, only: mesh_element - use constitutive, only: constitutive_Nstatevars,& - constitutive_homogenizedC,constitutive_dotState,constitutive_LpAndItsTangent,& - constitutive_Nresults,constitutive_Microstructure,constitutive_post_results - use math - implicit none -! - character(len=*) msg - logical failed,wantsConstitutiveResults - integer(pInt) cp_en, CPFEM_in, grain - integer(pInt) iOuter,iInner,dummy, i,j,k,l,m,n - real(pReal) dt, det, p_hydro, leapfrog,maxleap - real(pReal), dimension(6) :: Tstar_v - real(pReal), dimension(9,9) :: dLp,dTdLp,dRdLp,invdRdLp,eye2 - real(pReal), dimension(6,6) :: C_66 - real(pReal), dimension(3,3) :: Fg_new,invFg_new,Fp_new,invFp_new,Fp_old,invFp_old,Fe_new,Fe_old - real(pReal), dimension(3,3) :: P,Tstar - real(pReal), dimension(3,3) :: Lp,Lpguess,Lpguess_old,Rinner,Rinner_old,A,B,BT,AB,BTA - real(pReal), dimension(3,3,3,3) :: C - real(pReal), dimension(constitutive_Nstatevars(grain, CPFEM_in, cp_en)) :: state_old,state,ROuter - real(pReal), dimension(constitutive_Nresults(grain,CPFEM_in,cp_en)) :: results -! - msg = 'ok' ! error-free so far - eye2 = math_identity2nd(9) - call math_invert3x3(Fp_old,invFp_old,det,failed) ! inversion of Fp_old - if (failed) then - msg = 'inversion Fp_old' - return - endif - call math_invert3x3(Fg_new,invFg_new,det,failed) ! inversion of Fg_new - if (failed) then - msg = 'inversion Fg_new' - return - endif -! - Fe_old = matmul(Fg_new,invFp_old) - A = matmul(transpose(Fe_old), Fe_old) -! - if (all(state == 0.0_pReal)) state = state_old ! former state guessed, if none specified - iOuter = 0_pInt ! outer counter -! -! -Outer: do ! outer iteration: State - iOuter = iOuter+1 - if (iOuter > nOuter) then - msg = 'limit Outer iteration' - debug_OuterLoopDistribution(nOuter) = debug_OuterLoopDistribution(nOuter)+1 - return - endif - call constitutive_Microstructure(state,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en) - C_66 = constitutive_HomogenizedC(state, grain, CPFEM_in, cp_en) - C = math_Mandel66to3333(C_66) ! 4th rank elasticity tensor -! - iInner = 0_pInt - leapfrog = 1.0_pReal ! correction as suggested by invdRdLp-step - maxleap = 1024.0_pReal ! preassign maximum acceleration level -! -Inner: do ! inner iteration: Lp - iInner = iInner+1 - if (iInner > nInner) then ! too many loops required - msg = 'limit Inner iteration' - debug_InnerLoopDistribution(nInner) = debug_InnerLoopDistribution(nInner)+1 - return - endif - B = math_i3 - dt*Lpguess - BT = transpose(B) - AB = matmul(A,B) - BTA = matmul(BT,A) - Tstar_v = 0.5_pReal*matmul(C_66,math_mandel33to6(matmul(BT,AB)-math_I3)) - Tstar = math_Mandel6to33(Tstar_v) - p_hydro=(Tstar_v(1)+Tstar_v(2)+Tstar_v(3))/3.0_pReal - forall(i=1:3) Tstar_v(i) = Tstar_v(i)-p_hydro ! subtract hydrostatic pressure - call constitutive_LpAndItsTangent(Lp,dLp, & - Tstar_v,state,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en) - Rinner = Lpguess - Lp ! update current residuum - if ((maxval(abs(Rinner)) < abstol_Inner) .or. & - (any(abs(dt*Lpguess) > relevantStrain) .and. & - maxval(abs(Rinner/Lpguess),abs(dt*Lpguess) > relevantStrain) < reltol_Inner)) & - exit Inner -! -! check for acceleration/deceleration in Newton--Raphson correction - if (leapfrog > 1.0_pReal .and. & - (sum(Rinner*Rinner) > sum(Rinner_old*Rinner_old) .or. & ! worse residuum - sum(Rinner*Rinner_old) < 0.0_pReal)) then ! residuum changed sign (overshoot) - maxleap = 0.5_pReal * leapfrog ! limit next acceleration - leapfrog = 1.0_pReal ! grinding halt - else ! better residuum - dTdLp = 0.0_pReal ! calc dT/dLp - forall (i=1:3,j=1:3,k=1:3,l=1:3,m=1:3,n=1:3) & - dTdLp(3*(i-1)+j,3*(k-1)+l) = dTdLp(3*(i-1)+j,3*(k-1)+l) + & - C(i,j,l,n)*AB(k,n)+C(i,j,m,l)*BTA(m,k) - dTdLp = -0.5_pReal*dt*dTdLp - dRdLp = eye2 - matmul(dLp,dTdLp) ! calc dR/dLp - invdRdLp = 0.0_pReal - call math_invert(9,dRdLp,invdRdLp,dummy,failed) ! invert dR/dLp --> dLp/dR - if (failed) then - msg = 'inversion dR/dLp' - if (debugger) then - write (6,*) msg - write (6,*) 'dRdLp',dRdLp - write (6,*) 'state',state - write (6,*) 'Lpguess',Lpguess - write (6,*) 'Tstar',Tstar_v - endif - return - endif -! - Rinner_old = Rinner ! remember current residuum - Lpguess_old = Lpguess ! remember current Lp guess - if (iInner > 1 .and. leapfrog < maxleap) leapfrog = 2.0_pReal * leapfrog ! accelerate - endif -! - Lpguess = Lpguess_old ! start from current guess - Rinner = Rinner_old ! use current residuum - forall (i=1:3,j=1:3,k=1:3,l=1:3) & ! leapfrog to updated Lpguess - Lpguess(i,j) = Lpguess(i,j) - leapfrog*invdRdLp(3*(i-1)+j,3*(k-1)+l)*Rinner(k,l) - enddo Inner -! - debug_InnerLoopDistribution(iInner) = debug_InnerLoopDistribution(iInner)+1 - ROuter = state - state_old - & - dt*constitutive_dotState(Tstar_v,state,CPFEM_Temperature(CPFEM_in,cp_en),& - grain,CPFEM_in,cp_en) ! residuum from evolution of microstructure - state = state - ROuter ! update of microstructure - if (maxval(abs(Router/state),state /= 0.0_pReal) < reltol_Outer) exit Outer - enddo Outer -! - debug_OuterLoopDistribution(iOuter) = debug_OuterLoopDistribution(iOuter)+1 - invFp_new = matmul(invFp_old,B) - call math_invert3x3(invFp_new,Fp_new,det,failed) - if (failed) then - msg = 'inversion Fp_new' - return - endif -! - if (wantsConstitutiveResults) then ! get the post_results upon request - results = 0.0_pReal - results = constitutive_post_results(Tstar_v,state,dt,CPFEM_Temperature(CPFEM_in,cp_en),grain,CPFEM_in,cp_en) - endif -! - Fp_new = Fp_new*det**(1.0_pReal/3.0_pReal) ! regularize Fp by det = det(InvFp_new) !! - Fe_new = matmul(Fg_new,invFp_new) ! calc resulting Fe - forall (i=1:3) Tstar_v(i) = Tstar_v(i)+p_hydro ! add hydrostatic component back - P = matmul(Fe_new,matmul(Tstar,transpose(invFp_new))) ! first PK stress -! - return -! - END SUBROUTINE -! - END MODULE -!############################################################## - diff --git a/trunk/crystal.f90 b/trunk/crystal.f90 deleted file mode 100644 index ba02cbcd1..000000000 --- a/trunk/crystal.f90 +++ /dev/null @@ -1,370 +0,0 @@ - -!************************************ -!* Module: CRYSTAL * -!************************************ -!* contains: * -!* - Crystal structure definition * -!* - Slip system definition * -!* - Schmid matrices calculation * -!************************************ - -MODULE crystal - -!*** Include other modules *** -use prec, only: pReal,pInt -implicit none - -!************************************ -!* Crystal structures * -!************************************ -!* Number of crystal structures (1-FCC,2-BCC,3-HCP) -integer(pInt), parameter :: crystal_MaxCrystalStructure = 3 -!* Total number of slip systems per crystal structure -!* (has to be changed according the definition of slip systems) -integer(pInt), dimension(crystal_MaxCrystalStructure), parameter :: crystal_MaxNslipOfStructure = & -reshape((/12,48,12/),(/crystal_MaxCrystalStructure/)) -!* Total number of twin systems per crystal structure -!* (has to be changed according the definition of twin systems) -integer(pInt), dimension(crystal_MaxCrystalStructure), parameter :: crystal_MaxNtwinOfStructure = & -reshape((/12,12,6/),(/crystal_MaxCrystalStructure/)) -!* Maximum number of slip systems over crystal structures -integer(pInt), parameter :: crystal_MaxMaxNslipOfStructure = 48 -!* Maximum number of twin systems over crystal structures -integer(pInt), parameter :: crystal_MaxMaxNtwinOfStructure = 12 -!* Slip direction, slip normales and Schmid matrices -real(pReal), dimension(3,3,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_Sslip -real(pReal), dimension(6,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_Sslip_v -real(pReal), dimension(3,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_sn -real(pReal), dimension(3,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_sd -real(pReal), dimension(3,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: crystal_st -!* twin direction, twin normales, Schmid matrices and transformation matrices -real(pReal), dimension(3,3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_Stwin -real(pReal), dimension(6,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_Stwin_v -real(pReal), dimension(3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_tn -real(pReal), dimension(3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_td -real(pReal), dimension(3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_tt -real(pReal), dimension(3,3,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: crystal_Qtwin -real(pReal), dimension(crystal_MaxCrystalStructure), parameter :: crystal_TwinShear = & -reshape((/0.7071067812,0.7071067812,0.7071067812/),(/crystal_MaxCrystalStructure/)) ! Depends surely on c/a ratio for HCP -!* Slip_slip interaction matrices -integer(pInt), dimension(crystal_MaxMaxNslipOfStructure,crystal_MaxMaxNslipOfStructure,crystal_MaxCrystalStructure) :: & -crystal_SlipIntType -!* Twin-twin interaction matrices -integer(pInt), dimension(crystal_MaxMaxNtwinOfStructure,crystal_MaxMaxNtwinOfStructure,crystal_MaxCrystalStructure) :: & -crystal_TwinIntType - -!*** Slip systems for FCC structures (1) *** -!* System {111}<110> Sort according Eisenlohr&Hantcherli -data crystal_sd(:, 1,1)/ 0, 1,-1/ ; data crystal_sn(:, 1,1)/ 1, 1, 1/ -data crystal_sd(:, 2,1)/-1, 0, 1/ ; data crystal_sn(:, 2,1)/ 1, 1, 1/ -data crystal_sd(:, 3,1)/ 1,-1, 0/ ; data crystal_sn(:, 3,1)/ 1, 1, 1/ -data crystal_sd(:, 4,1)/ 0,-1,-1/ ; data crystal_sn(:, 4,1)/-1,-1, 1/ -data crystal_sd(:, 5,1)/ 1, 0, 1/ ; data crystal_sn(:, 5,1)/-1,-1, 1/ -data crystal_sd(:, 6,1)/-1, 1, 0/ ; data crystal_sn(:, 6,1)/-1,-1, 1/ -data crystal_sd(:, 7,1)/ 0,-1, 1/ ; data crystal_sn(:, 7,1)/ 1,-1,-1/ -data crystal_sd(:, 8,1)/-1, 0,-1/ ; data crystal_sn(:, 8,1)/ 1,-1,-1/ -data crystal_sd(:, 9,1)/ 1, 1, 0/ ; data crystal_sn(:, 9,1)/ 1,-1,-1/ -data crystal_sd(:,10,1)/ 0, 1, 1/ ; data crystal_sn(:,10,1)/-1, 1,-1/ -data crystal_sd(:,11,1)/ 1, 0,-1/ ; data crystal_sn(:,11,1)/-1, 1,-1/ -data crystal_sd(:,12,1)/-1,-1, 0/ ; data crystal_sn(:,12,1)/-1, 1,-1/ - -!*** Twin systems for FCC structures (1) *** -!* System {111}<112> Sort according Eisenlohr&Hantcherli -data crystal_td(:, 1,1)/-2, 1, 1/ ; data crystal_tn(:, 1,1)/ 1, 1, 1/ -data crystal_td(:, 2,1)/ 1,-2, 1/ ; data crystal_tn(:, 2,1)/ 1, 1, 1/ -data crystal_td(:, 3,1)/ 1, 1,-2/ ; data crystal_tn(:, 3,1)/ 1, 1, 1/ -data crystal_td(:, 4,1)/ 2,-1, 1/ ; data crystal_tn(:, 4,1)/-1,-1, 1/ -data crystal_td(:, 5,1)/-1, 2, 1/ ; data crystal_tn(:, 5,1)/-1,-1, 1/ -data crystal_td(:, 6,1)/-1,-1,-2/ ; data crystal_tn(:, 6,1)/-1,-1, 1/ -data crystal_td(:, 7,1)/-2,-1,-1/ ; data crystal_tn(:, 7,1)/ 1,-1,-1/ -data crystal_td(:, 8,1)/ 1, 2,-1/ ; data crystal_tn(:, 8,1)/ 1,-1,-1/ -data crystal_td(:, 9,1)/ 1,-1, 2/ ; data crystal_tn(:, 9,1)/ 1,-1,-1/ -data crystal_td(:,10,1)/ 2, 1,-1/ ; data crystal_tn(:,10,1)/-1, 1,-1/ -data crystal_td(:,11,1)/-1,-2,-1/ ; data crystal_tn(:,11,1)/-1, 1,-1/ -data crystal_td(:,12,1)/-1, 1, 2/ ; data crystal_tn(:,12,1)/-1, 1,-1/ - -!*** Slip-Slip interactions for FCC structures (1) *** -data crystal_SlipIntType( 1,1:crystal_MaxNslipOfStructure(1),1)/1,2,2,4,6,5,3,5,5,4,5,6/ -data crystal_SlipIntType( 2,1:crystal_MaxNslipOfStructure(1),1)/2,1,2,6,4,5,5,4,6,5,3,5/ -data crystal_SlipIntType( 3,1:crystal_MaxNslipOfStructure(1),1)/2,2,1,5,5,3,5,6,4,6,5,4/ -data crystal_SlipIntType( 4,1:crystal_MaxNslipOfStructure(1),1)/4,6,5,1,2,2,4,5,6,3,5,5/ -data crystal_SlipIntType( 5,1:crystal_MaxNslipOfStructure(1),1)/6,4,5,2,1,2,5,3,5,5,4,6/ -data crystal_SlipIntType( 6,1:crystal_MaxNslipOfStructure(1),1)/5,5,3,2,2,1,6,5,4,5,6,4/ -data crystal_SlipIntType( 7,1:crystal_MaxNslipOfStructure(1),1)/3,5,5,4,5,6,1,2,2,4,6,5/ -data crystal_SlipIntType( 8,1:crystal_MaxNslipOfStructure(1),1)/5,4,6,5,3,5,2,1,2,6,4,5/ -data crystal_SlipIntType( 9,1:crystal_MaxNslipOfStructure(1),1)/5,6,4,6,5,4,2,2,1,5,5,3/ -data crystal_SlipIntType(10,1:crystal_MaxNslipOfStructure(1),1)/4,5,6,3,5,5,4,6,5,1,2,2/ -data crystal_SlipIntType(11,1:crystal_MaxNslipOfStructure(1),1)/5,3,5,5,4,6,6,4,5,2,1,2/ -data crystal_SlipIntType(12,1:crystal_MaxNslipOfStructure(1),1)/6,5,4,5,6,4,5,5,3,2,2,1/ - -!*** Twin-Twin interactions for FCC structures (1) *** -data crystal_TwinIntType( 1,1:crystal_MaxNtwinOfStructure(1),1)/0,0,0,1,1,1,1,1,1,1,1,1/ -data crystal_TwinIntType( 2,1:crystal_MaxNtwinOfStructure(1),1)/0,0,0,1,1,1,1,1,1,1,1,1/ -data crystal_TwinIntType( 3,1:crystal_MaxNtwinOfStructure(1),1)/0,0,0,1,1,1,1,1,1,1,1,1/ -data crystal_TwinIntType( 4,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,0,0,0,1,1,1,1,1,1/ -data crystal_TwinIntType( 5,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,0,0,0,1,1,1,1,1,1/ -data crystal_TwinIntType( 6,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,0,0,0,1,1,1,1,1,1/ -data crystal_TwinIntType( 7,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,0,0,0,1,1,1/ -data crystal_TwinIntType( 8,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,0,0,0,1,1,1/ -data crystal_TwinIntType( 9,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,0,0,0,1,1,1/ -data crystal_TwinIntType(10,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,1,1,1,0,0,0/ -data crystal_TwinIntType(11,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,1,1,1,0,0,0/ -data crystal_TwinIntType(12,1:crystal_MaxNtwinOfStructure(1),1)/1,1,1,1,1,1,1,1,1,0,0,0/ - -!*** Slip systems for BCC structures (2) *** -!* System {110}<111> -!* Sort? -data crystal_sd(:, 1,2)/ 1,-1, 1/ ; data crystal_sn(:, 1,2)/ 0, 1, 1/ -data crystal_sd(:, 2,2)/-1,-1, 1/ ; data crystal_sn(:, 2,2)/ 0, 1, 1/ -data crystal_sd(:, 3,2)/ 1, 1, 1/ ; data crystal_sn(:, 3,2)/ 0,-1, 1/ -data crystal_sd(:, 4,2)/-1, 1, 1/ ; data crystal_sn(:, 4,2)/ 0,-1, 1/ -data crystal_sd(:, 5,2)/-1, 1, 1/ ; data crystal_sn(:, 5,2)/ 1, 0, 1/ -data crystal_sd(:, 6,2)/-1,-1, 1/ ; data crystal_sn(:, 6,2)/ 1, 0, 1/ -data crystal_sd(:, 7,2)/ 1, 1, 1/ ; data crystal_sn(:, 7,2)/-1, 0, 1/ -data crystal_sd(:, 8,2)/ 1,-1, 1/ ; data crystal_sn(:, 8,2)/-1, 0, 1/ -data crystal_sd(:, 9,2)/-1, 1, 1/ ; data crystal_sn(:, 9,2)/ 1, 1, 0/ -data crystal_sd(:,10,2)/-1, 1,-1/ ; data crystal_sn(:,10,2)/ 1, 1, 0/ -data crystal_sd(:,11,2)/ 1, 1, 1/ ; data crystal_sn(:,11,2)/-1, 1, 0/ -data crystal_sd(:,12,2)/ 1, 1,-1/ ; data crystal_sn(:,12,2)/-1, 1, 0/ -!* System {112}<111> -!* Sort? -data crystal_sd(:,13,2)/-1, 1, 1/ ; data crystal_sn(:,13,2)/ 2, 1, 1/ -data crystal_sd(:,14,2)/ 1, 1, 1/ ; data crystal_sn(:,14,2)/-2, 1, 1/ -data crystal_sd(:,15,2)/ 1, 1,-1/ ; data crystal_sn(:,15,2)/ 2,-1, 1/ -data crystal_sd(:,16,2)/ 1,-1, 1/ ; data crystal_sn(:,16,2)/ 2, 1,-1/ -data crystal_sd(:,17,2)/ 1,-1, 1/ ; data crystal_sn(:,17,2)/ 1, 2, 1/ -data crystal_sd(:,18,2)/ 1, 1,-1/ ; data crystal_sn(:,18,2)/-1, 2, 1/ -data crystal_sd(:,19,2)/ 1, 1, 1/ ; data crystal_sn(:,19,2)/ 1,-2, 1/ -data crystal_sd(:,20,2)/-1, 1, 1/ ; data crystal_sn(:,20,2)/ 1, 2,-1/ -data crystal_sd(:,21,2)/ 1, 1,-1/ ; data crystal_sn(:,21,2)/ 1, 1, 2/ -data crystal_sd(:,22,2)/ 1,-1, 1/ ; data crystal_sn(:,22,2)/-1, 1, 2/ -data crystal_sd(:,23,2)/-1, 1, 1/ ; data crystal_sn(:,23,2)/ 1,-1, 2/ -data crystal_sd(:,24,2)/ 1, 1, 1/ ; data crystal_sn(:,24,2)/ 1, 1,-2/ -!* System {123}<111> -!* Sort? -data crystal_sd(:,25,2)/ 1, 1,-1/ ; data crystal_sn(:,25,2)/ 1, 2, 3/ -data crystal_sd(:,26,2)/ 1,-1, 1/ ; data crystal_sn(:,26,2)/-1, 2, 3/ -data crystal_sd(:,27,2)/-1, 1, 1/ ; data crystal_sn(:,27,2)/ 1,-2, 3/ -data crystal_sd(:,28,2)/ 1, 1, 1/ ; data crystal_sn(:,28,2)/ 1, 2,-3/ -data crystal_sd(:,29,2)/ 1,-1, 1/ ; data crystal_sn(:,29,2)/ 1, 3, 2/ -data crystal_sd(:,30,2)/ 1, 1,-1/ ; data crystal_sn(:,30,2)/-1, 3, 2/ -data crystal_sd(:,31,2)/ 1, 1, 1/ ; data crystal_sn(:,31,2)/ 1,-3, 2/ -data crystal_sd(:,32,2)/-1, 1, 1/ ; data crystal_sn(:,32,2)/ 1, 3,-2/ -data crystal_sd(:,33,2)/ 1, 1,-1/ ; data crystal_sn(:,33,2)/ 2, 1, 3/ -data crystal_sd(:,34,2)/ 1,-1, 1/ ; data crystal_sn(:,34,2)/-2, 1, 3/ -data crystal_sd(:,35,2)/-1, 1, 1/ ; data crystal_sn(:,35,2)/ 2,-1, 3/ -data crystal_sd(:,36,2)/ 1, 1, 1/ ; data crystal_sn(:,36,2)/ 2, 1,-3/ -data crystal_sd(:,37,2)/ 1,-1, 1/ ; data crystal_sn(:,37,2)/ 2, 3, 1/ -data crystal_sd(:,38,2)/ 1, 1,-1/ ; data crystal_sn(:,38,2)/-2, 3, 1/ -data crystal_sd(:,39,2)/ 1, 1, 1/ ; data crystal_sn(:,39,2)/ 2,-3, 1/ -data crystal_sd(:,40,2)/-1, 1, 1/ ; data crystal_sn(:,40,2)/ 2, 3,-1/ -data crystal_sd(:,41,2)/-1, 1, 1/ ; data crystal_sn(:,41,2)/ 3, 1, 2/ -data crystal_sd(:,42,2)/ 1, 1, 1/ ; data crystal_sn(:,42,2)/-3, 1, 2/ -data crystal_sd(:,43,2)/ 1, 1,-1/ ; data crystal_sn(:,43,2)/ 3,-1, 2/ -data crystal_sd(:,44,2)/ 1,-1, 1/ ; data crystal_sn(:,44,2)/ 3, 1,-2/ -data crystal_sd(:,45,2)/-1, 1, 1/ ; data crystal_sn(:,45,2)/ 3, 2, 1/ -data crystal_sd(:,46,2)/ 1, 1, 1/ ; data crystal_sn(:,46,2)/-3, 2, 1/ -data crystal_sd(:,47,2)/ 1, 1,-1/ ; data crystal_sn(:,47,2)/ 3,-2, 1/ -data crystal_sd(:,48,2)/ 1,-1, 1/ ; data crystal_sn(:,48,2)/ 3, 2,-1/ - -!*** Twin systems for BCC structures (2) *** -!* System {112}<111> -!* Sort? -!* MISSING: not implemented yet - -!*** Slip-Slip interactions for BCC structures (2) *** -data crystal_SlipIntType( 1,:,2)/1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 2,:,2)/2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 3,:,2)/2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 4,:,2)/2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 5,:,2)/2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 6,:,2)/2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 7,:,2)/2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 8,:,2)/2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 9,:,2)/2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(10,:,2)/2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(11,:,2)/2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(12,:,2)/2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(13,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(14,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(15,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(16,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(17,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(18,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(19,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(20,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(21,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(22,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(23,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(24,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(25,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(26,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(27,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(28,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(29,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(30,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(31,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(32,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(33,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(34,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(35,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(36,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(37,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(38,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(39,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(40,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType(41,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2,2/ -data crystal_SlipIntType(42,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2,2/ -data crystal_SlipIntType(43,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2,2/ -data crystal_SlipIntType(44,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2,2/ -data crystal_SlipIntType(45,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2,2/ -data crystal_SlipIntType(46,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2,2/ -data crystal_SlipIntType(47,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1,2/ -data crystal_SlipIntType(48,:,2)/2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,1/ - -!*** Twin-twin interactions for BCC structures (2) *** -! MISSING: not implemented yet - -!*** Slip systems for HCP structures (3) *** -!* Basal systems {0001}<1120> (independent of c/a-ratio) -!* 1- (0 0 0 1)[-2 1 1 0] -!* 2- (0 0 0 1)[ 1 -2 1 0] -!* 3- (0 0 0 1)[ 1 1 -2 0] -!* Plane (hkil)->(hkl) -!* Direction [uvtw]->[(u-t) (v-t) w] -!* Automatical transformation from Bravais to Miller -!* not done for the moment -!* Sort? -data crystal_sd(:, 1,3)/-1, 0, 0/ ; data crystal_sn(:, 1,3)/ 0, 0, 1/ -data crystal_sd(:, 2,3)/ 0,-1, 0/ ; data crystal_sn(:, 2,3)/ 0, 0, 1/ -data crystal_sd(:, 3,3)/ 1, 1, 0/ ; data crystal_sn(:, 3,3)/ 0, 0, 1/ -!* 1st type prismatic systems {1010}<1120> (independent of c/a-ratio) -!* 1- ( 0 1 -1 0)[-2 1 1 0] -!* 2- ( 1 0 -1 0)[ 1 -2 1 0] -!* 3- (-1 1 0 0)[ 1 1 -2 0] -!* Sort? -data crystal_sd(:, 4,3)/-1, 0, 0/ ; data crystal_sn(:, 4,3)/ 0, 1, 0/ -data crystal_sd(:, 5,3)/ 0,-1, 0/ ; data crystal_sn(:, 5,3)/ 1, 0, 0/ -data crystal_sd(:, 6,3)/ 1, 1, 0/ ; data crystal_sn(:, 6,3)/-1, 1, 0/ -!* 1st type 1st order pyramidal systems {1011}<1120> -!* plane normales depend on the c/a-ratio -!* 1- ( 0 -1 1 1)[-2 1 1 0] -!* 2- ( 0 1 -1 1)[-2 1 1 0] -!* 3- (-1 0 1 1)[ 1 -2 1 0] -!* 4- ( 1 0 -1 1)[ 1 -2 1 0] -!* 5- (-1 1 0 1)[ 1 1 -2 0] -!* 6- ( 1 -1 0 1)[ 1 1 -2 0] -!* Sort? -data crystal_sd(:, 7,3)/-1, 0, 0/ ; data crystal_sn(:, 7,3)/ 0,-1, 1/ -data crystal_sd(:, 8,3)/ 0,-1, 0/ ; data crystal_sn(:, 8,3)/ 0, 1, 1/ -data crystal_sd(:, 9,3)/ 1, 1, 0/ ; data crystal_sn(:, 9,3)/-1, 0, 1/ -data crystal_sd(:,10,3)/-1, 0, 0/ ; data crystal_sn(:,10,3)/ 1, 0, 1/ -data crystal_sd(:,11,3)/ 0,-1, 0/ ; data crystal_sn(:,11,3)/-1, 1, 1/ -data crystal_sd(:,12,3)/ 1, 1, 0/ ; data crystal_sn(:,12,3)/ 1,-1, 1/ - -!*** Twin systems for HCP structures (3) *** -!* System {1012}<1011> -!* Sort? -!* MISSING: not implemented yet - -!*** Slip-Slip interactions for HCP structures (3) *** -data crystal_SlipIntType( 1,1:crystal_MaxNslipOfStructure(3),3)/1,2,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 2,1:crystal_MaxNslipOfStructure(3),3)/2,1,2,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 3,1:crystal_MaxNslipOfStructure(3),3)/2,2,1,2,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 4,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,1,2,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 5,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,1,2,2,2,2,2,2,2/ -data crystal_SlipIntType( 6,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,1,2,2,2,2,2,2/ -data crystal_SlipIntType( 7,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,1,2,2,2,2,2/ -data crystal_SlipIntType( 8,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,1,2,2,2,2/ -data crystal_SlipIntType( 9,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,2,1,2,2,2/ -data crystal_SlipIntType(10,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,2,2,1,2,2/ -data crystal_SlipIntType(11,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,2,2,2,1,2/ -data crystal_SlipIntType(12,1:crystal_MaxNslipOfStructure(3),3)/2,2,2,2,2,2,2,2,2,2,2,1/ - -!*** Twin-twin interactions for HCP structures (3) *** -! MISSING: not implemented yet - - -CONTAINS -!**************************************** -!* - crystal_Init -!* - crystal_SchmidMatrices -!**************************************** - - -subroutine crystal_Init() -!************************************** -!* Module initialization * -!************************************** -call crystal_SchmidMatrices() -end subroutine - - -subroutine crystal_SchmidMatrices() -!************************************** -!* Calculation of Schmid matrices * -!************************************** -use prec, only: pReal,pInt -use math, only: math_I3,nrmMandel,mapMandel -implicit none - -!* Definition of variables -integer(pInt) i,j,k,l -real(pReal) norm_d,norm_t,norm_n - -!* Iteration over the crystal structures -do l=1,crystal_MaxCrystalStructure -!* Iteration over the slip systems - do k=1,crystal_MaxNslipOfStructure(l) -!* Definition of transverse direction st for the frame (sd,st,sn) - crystal_st(1,k,l)=crystal_sn(2,k,l)*crystal_sd(3,k,l)-crystal_sn(3,k,l)*crystal_sd(2,k,l) - crystal_st(2,k,l)=crystal_sn(3,k,l)*crystal_sd(1,k,l)-crystal_sn(1,k,l)*crystal_sd(3,k,l) - crystal_st(3,k,l)=crystal_sn(1,k,l)*crystal_sd(2,k,l)-crystal_sn(2,k,l)*crystal_sd(1,k,l) - norm_d=dsqrt(crystal_sd(1,k,l)**2+crystal_sd(2,k,l)**2+crystal_sd(3,k,l)**2) - norm_t=dsqrt(crystal_st(1,k,l)**2+crystal_st(2,k,l)**2+crystal_st(3,k,l)**2) - norm_n=dsqrt(crystal_sn(1,k,l)**2+crystal_sn(2,k,l)**2+crystal_sn(3,k,l)**2) - crystal_sd(:,k,l)=crystal_sd(:,k,l)/norm_d - crystal_st(:,k,l)=crystal_st(:,k,l)/norm_t - crystal_sn(:,k,l)=crystal_sn(:,k,l)/norm_n -!* Defintion of Schmid matrix - forall (i=1:3,j=1:3) crystal_Sslip(i,j,k,l)=crystal_sd(i,k,l)*crystal_sn(j,k,l) -!* Vectorization of normalized Schmid matrix - forall (i=1:6) crystal_Sslip_v(i,k,l) = nrmMandel(i)/2.0_pReal * & - (crystal_Sslip(mapMandel(1,i),mapMandel(2,i),k,l)+crystal_Sslip(mapMandel(2,i),mapMandel(1,i),k,l)) - enddo - -!* Iteration over the twin systems - do k=1,crystal_MaxNtwinOfStructure(l) -!* Definition of transverse direction tt for the frame (td,tt,tn) - crystal_tt(1,k,l)=crystal_tn(2,k,l)*crystal_td(3,k,l)-crystal_tn(3,k,l)*crystal_td(2,k,l) - crystal_tt(2,k,l)=crystal_tn(3,k,l)*crystal_td(1,k,l)-crystal_tn(1,k,l)*crystal_td(3,k,l) - crystal_tt(3,k,l)=crystal_tn(1,k,l)*crystal_td(2,k,l)-crystal_tn(2,k,l)*crystal_td(1,k,l) - norm_d=dsqrt(crystal_td(1,k,l)**2+crystal_td(2,k,l)**2+crystal_td(3,k,l)**2) - norm_t=dsqrt(crystal_tt(1,k,l)**2+crystal_tt(2,k,l)**2+crystal_tt(3,k,l)**2) - norm_n=dsqrt(crystal_tn(1,k,l)**2+crystal_tn(2,k,l)**2+crystal_tn(3,k,l)**2) - crystal_td(:,k,l)=crystal_td(:,k,l)/norm_d - crystal_tt(:,k,l)=crystal_tt(:,k,l)/norm_t - crystal_tn(:,k,l)=crystal_tn(:,k,l)/norm_n -!* Defintion of Schmid matrix and transformation matrices - crystal_Qtwin(:,:,k,l)=-math_I3 - forall (i=1:3,j=1:3) - crystal_Stwin(i,j,k,l)=crystal_td(i,k,l)*crystal_tn(j,k,l) - crystal_Qtwin(i,j,k,l)=crystal_Qtwin(i,j,k,l)+2*crystal_tn(i,k,l)*crystal_tn(j,k,l) - endforall -!* Vectorization of normalized Schmid matrix - crystal_Stwin_v(1,k,l)=crystal_Stwin(1,1,k,l) - crystal_Stwin_v(2,k,l)=crystal_Stwin(2,2,k,l) - crystal_Stwin_v(3,k,l)=crystal_Stwin(3,3,k,l) - !* be compatible with Mandel notation of Tstar - crystal_Stwin_v(4,k,l)=(crystal_Stwin(1,2,k,l)+crystal_Stwin(2,1,k,l))/dsqrt(2.0_pReal) - crystal_Stwin_v(5,k,l)=(crystal_Stwin(2,3,k,l)+crystal_Stwin(3,2,k,l))/dsqrt(2.0_pReal) - crystal_Stwin_v(6,k,l)=(crystal_Stwin(1,3,k,l)+crystal_Stwin(3,1,k,l))/dsqrt(2.0_pReal) - enddo -enddo - -end subroutine - -END MODULE - - - diff --git a/trunk/mattex.mpie b/trunk/mattex.mpie index 10d3f756c..d5d09100d 100644 --- a/trunk/mattex.mpie +++ b/trunk/mattex.mpie @@ -1,6 +1,6 @@ [TWIP steel FeMnC] -crystal_structure 1 +lattice_structure 1 Nslip 12 Ntwin 12 ## Elastic constants