first try of implementing a rotation of the loadcase coordinate system. Seems to work so far for one loadcase and homogeneous materials.

code/DAMASK_spectral.f90

@@ -47,14 +47,13 @@ program DAMASK_spectral
  use DAMASK_interface
  use prec, only: pInt, pReal
  use IO
- use IFPORT, only: fseek, ftellI8
  use debug, only: debug_Verbosity
  use math
  use mesh, only: mesh_ipCenterOfGravity
  use CPFEM, only: CPFEM_general, CPFEM_initAll 
  use numerics, only: err_div_tol, err_stress_tol, err_stress_tolrel,&
                      relevantStrain, itmax, memory_efficient, DAMASK_NumThreadsInt,&
-                     fftw_planner_flag, fftw_timelimit
+                     fftw_planner_flag, fftw_timelimit, tol_rotation
  use homogenization, only: materialpoint_sizeResults, materialpoint_results
 !$ use OMP_LIB                                                           ! the openMP function library
 
@@ -62,10 +61,9 @@ program DAMASK_spectral
 ! variables to read from loadcase and geom file
  real(pReal), dimension(9) ::                      valueVector                        ! stores information temporarily from loadcase file
  integer(pInt), parameter ::                       maxNchunksLoadcase = &
-                                                   (1_pInt + 9_pInt)*2_pInt + &       ! deformation and stress
+                                                   (1_pInt + 9_pInt)*3_pInt + &       ! deformation, rotation, and stress
                                                    (1_pInt + 1_pInt)*4_pInt + &       ! time, (log)incs, temp, and frequency
-                                                   1_pInt + 1_pInt +2_pInt*3_pInt + & ! rotation, keyword (deg,rad), axis + value
+                                                   1_pInt                             ! dropguessing
-                                                   1                                  ! dropguessing
  integer(pInt), dimension (1 + maxNchunksLoadcase*2) :: posLoadcase
  integer(pInt), parameter :: maxNchunksGeom = 7                                       ! 4 identifiers, 3 values
  integer(pInt), dimension (1 + maxNchunksGeom*2) ::  posGeom
@@ -74,6 +72,7 @@ program DAMASK_spectral
  logical ::  gotResolution, gotDimension, gotHomogenization
 
 ! variables storing information from loadcase file
+!ToDo: create Data Structure loadcase
  real(pReal), dimension (:,:,:), allocatable :: bc_deformation, &           ! applied velocity gradient or time derivative of deformation gradient
                                                 bc_stress, &                ! stress BC (if applicable)
                                                 bc_rotation                 ! rotation of BC (if applicable)
@@ -97,7 +96,8 @@ program DAMASK_spectral
 ! stress etc.
  real(pReal), dimension(3,3) ::                         pstress, pstress_av, defgrad_av, &
                                                         defgradAim, defgradAimOld, defgradAimCorr,&
-                                                        mask_stress, mask_defgrad, fDot                          
+                                                        mask_stress, mask_defgrad, fDot, &
+                                                        pstress_av_load, defgradAim_lab               ! quantities rotated to other coordinate system
  real(pReal), dimension(3,3,3,3) ::                     dPdF, c0_reference, c_current, s_prev, c_prev ! stiffness and compliance
  real(pReal), dimension(6) ::                           cstress                                       ! cauchy stress
  real(pReal), dimension(6,6) ::                         dsde                                          ! small strain stiffness
@@ -129,7 +129,6 @@ program DAMASK_spectral
  integer(pInt) :: i, j, k, l, m, n, p
  integer(pInt) :: N_Loadcases, loadcase, step, iter, ielem, CPFEM_mode, ierr, notConvergedCounter, writtenOutCounter
  logical errmatinv
- integer*8 :: incPosition
 
 !Initializing
 !$ call omp_set_num_threads(DAMASK_NumThreadsInt)         ! set number of threads for parallel execution set by DAMASK_NUM_THREADS
@@ -149,6 +148,7 @@ program DAMASK_spectral
  time = 0.0_pReal
 
  notConvergedCounter = 0_pInt
+ writtenOutCounter = 0_pInt
  resolution = 1_pInt
  geomdimension = 0.0_pReal
  
@@ -160,6 +160,7 @@ program DAMASK_spectral
  print '(a)', '******************************************************'
  print '(a,a)', 'Working Directory:    ',trim(getSolverWorkingDirectoryName())
  print '(a,a)', 'Solver Job Name:      ',trim(getSolverJobName())
+ print '(a)', '******************************************************'
  !$OMP END CRITICAL (write2out)
  if (.not. IO_open_file(myUnit,path)) call IO_error(30,ext_msg = trim(path))
 
@@ -240,27 +241,22 @@ program DAMASK_spectral
          bc_frequency(loadcase) = IO_intValue(line,posLoadcase,j+1)                
        case('guessreset','dropguessing')
          bc_followFormerTrajectory(loadcase) = .false.                     ! do not continue to predict deformation along former trajectory
-       case('rotation','rot','euler')
+       case('euler')                                                       ! rotation of loadcase given in euler angles
          p = 0_pInt                                                        ! assuming values given in radians
-         k = 1_pInt                                                        ! assuming keyword indicating degree/radians
+         l = 1_pInt                                                        ! assuming keyword indicating degree/radians
          select case (IO_lc(IO_stringValue(line,posLoadcase,j+1)))
            case('deg','degree')
              p = 1_pInt                                                    ! for conversion from degree to radian           
            case('rad','radian') 
            case default               
-             k = 0_pInt                                                    ! imediately reading in angles, assuming radians
+             l = 0_pInt                                                    ! imediately reading in angles, assuming radians
          end select
-         do l = 0,4,2                                                      ! looping to find keywords
+         forall(k = 1:3)  temp33_Real(k,1) = IO_floatValue(line,posLoadcase,j +l +k) * real(p,pReal) * inRad
-           select case (IO_lc(IO_stringValue(line,posLoadcase,j+1 +k +l)))
-             case('x')
-               temp33_Real(1,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad
-             case('y')
-               temp33_Real(2,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad 
-             case('z')
-               temp33_Real(3,1) = IO_floatValue(line,posLoadcase,j+1 +k +l +1) * real(p,pReal) * inRad
-           end select
-         enddo
          bc_rotation(:,:,loadcase) = math_EulerToR(temp33_Real(:,1))
+       case('rotation','rot')                                              ! assign values for the rotation of loadcase matrix
+         valueVector = 0.0_pReal
+         forall (k = 1:9) valueVector(k) = IO_floatValue(line,posLoadcase,j+k)
+         bc_rotation(:,:,loadcase) = math_plain9to33(valueVector)
      end select
  enddo; enddo
 
@@ -273,11 +269,6 @@ program DAMASK_spectral
  spectralPictureMode = .false.
  
  path = getModelName()
- !$OMP CRITICAL (write2out)
- print '(a)', '******************************************************'
- print '(a,a)', 'Geom File Name:       ',trim(path)//'.geom'
- print '(a)', '------------------------------------------------------'
- !$OMP END CRITICAL (write2out)
  if (.not. IO_open_file(myUnit,trim(path)//InputFileExtension))&
         call IO_error(101,ext_msg = trim(path)//InputFileExtension)
 
@@ -334,57 +325,6 @@ program DAMASK_spectral
     mod(resolution(2),2_pInt)/=0_pInt .or.&
    (mod(resolution(3),2_pInt)/=0_pInt .and. resolution(3)/= 1_pInt))  call IO_error(103)
 
- !$OMP CRITICAL (write2out)
- print '(a,/,i12,i12,i12)','resolution a b c:', resolution
- print '(a,/,f12.5,f12.5,f12.5)','dimension x y z:', geomdimension
- print '(a,i5)','homogenization:      ',homog
- print '(a,L)','spectralPictureMode: ',spectralPictureMode
- print '(a)', '******************************************************'
- print '(a,a)','Loadcase File Name:   ',trim(getLoadcaseName())
- if (bc_followFormerTrajectory(1)) then
-   call IO_warning(33)                 ! cannot guess along trajectory for first step of first loadcase
-   bc_followFormerTrajectory(1) = .false.
- endif
-! consistency checks and output of loadcase
- do loadcase = 1, N_Loadcases
-   print '(a)', '------------------------------------------------------'
-   print '(a,i5)', 'Loadcase:            ', loadcase
-   if (.not. bc_followFormerTrajectory(loadcase)) &
-     print '(a)', 'Drop Guessing Along Trajectory'
-   if (any(bc_mask(:,:,1,loadcase) .eqv. bc_mask(:,:,2,loadcase)))&                ! exclusive or masking only
-     call IO_error(31,loadcase)
-     if (any(bc_mask(1:3,1:3,2,loadcase).and.transpose(bc_mask(1:3,1:3,2,loadcase)).and.& !checking if no rotation is allowed by stress BC
-           reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/))))&
-     call IO_error(38,loadcase)
-   if (bc_velGradApplied(loadcase)) then
-     do j = 1, 3
-       if (any(bc_mask(j,:,1,loadcase) .eqv. .true.) .and.&
-           any(bc_mask(j,:,1,loadcase) .eqv. .false.)) call IO_error(32,loadcase)     ! each line should be either fully or not at all defined
-     enddo
-     print '(a,/,3(3(f12.6,x)/))','Velocity Gradient:',    merge(math_transpose3x3(bc_deformation(:,:,loadcase)),&
-                                              reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
-                                              transpose(bc_mask(:,:,1,loadcase)))
-   else
-     print '(a,/,3(3(f12.6,x)/))','Change of Deformation Gradient:', merge(math_transpose3x3(bc_deformation(:,:,loadcase)),&
-                                             reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
-                                             transpose(bc_mask(:,:,1,loadcase)))
-   endif
-   print '(a,/,3(3(f12.6,x)/))','Stress Boundary Condition/MPa:',merge(math_transpose3x3(bc_stress(:,:,loadcase)),&
-                                                 reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
-                                                 transpose(bc_mask(:,:,2,loadcase)))*1e-6
-   if (any(bc_rotation(:,:,loadcase)/=math_I3)) &
-     print '(a,/,3(3(f12.6,x)/))','Rotation of BCs:',math_transpose3x3(bc_rotation(:,:,loadcase))
-   if (bc_timeIncrement(loadcase) < 0.0_pReal) call IO_error(34,loadcase)                 ! negative time increment
-   print '(a,f12.6)','Temperature: ',bc_temperature(loadcase)
-   print '(a,f12.6)','Time:        ',bc_timeIncrement(loadcase)
-   if (bc_steps(loadcase) < 1_pInt) call IO_error(35,loadcase)                            ! non-positive increment count
-   print '(a,i5)','Increments:         ',bc_steps(loadcase)
-   if (bc_frequency(loadcase) < 1_pInt) call IO_error(36,loadcase)                        ! non-positive result frequency
-   print '(a,i5)','Freq. of Output:    ',bc_frequency(loadcase)
- enddo
- print '(a)', '******************************************************'
- !$OMP END CRITICAL (write2out)
-
  allocate (defgrad    (  resolution(1),resolution(2),resolution(3),3,3));  defgrad     = 0.0_pReal
  allocate (defgradold (  resolution(1),resolution(2),resolution(3),3,3));  defgradold  = 0.0_pReal
  allocate (coordinates(3,resolution(1),resolution(2),resolution(3)));      coordinates = 0.0_pReal
@@ -398,6 +338,67 @@ program DAMASK_spectral
  
 ! Initialization of CPFEM_general (= constitutive law) and of deformation gradient field
  call CPFEM_initAll(bc_temperature(1),1_pInt,1_pInt)
+ 
+ !Output of geom file
+ !$OMP CRITICAL (write2out)
+ print '(a)', '******************************************************'
+ print '(a,a)', 'Geom File Name:       ',trim(path)//'.geom'
+ print '(a)', '------------------------------------------------------'
+ print '(a,/,i12,i12,i12)','resolution a b c:', resolution
+ print '(a,/,f12.5,f12.5,f12.5)','dimension x y z:', geomdimension
+ print '(a,i5)','homogenization:      ',homog
+ print '(a,L)','spectralPictureMode: ',spectralPictureMode
+ print '(a)', '******************************************************'
+ print '(a,a)','Loadcase File Name:   ',trim(getLoadcaseName())
+ if (bc_followFormerTrajectory(1)) then
+   call IO_warning(33)                 ! cannot guess along trajectory for first step of first loadcase
+   bc_followFormerTrajectory(1) = .false.
+ endif
+ 
+! consistency checks and output of loadcase
+ do loadcase = 1, N_Loadcases
+   print '(a)', '------------------------------------------------------'
+   print '(a,i5)', 'Loadcase:            ', loadcase
+   if (.not. bc_followFormerTrajectory(loadcase)) &
+     print '(a)', 'Drop Guessing Along Trajectory'
+   if (any(bc_mask(:,:,1,loadcase) .eqv. bc_mask(1:3,1:3,2,loadcase)))&                ! exclusive or masking only
+     call IO_error(31,loadcase)
+     if (any(bc_mask(1:3,1:3,2,loadcase).and.transpose(bc_mask(1:3,1:3,2,loadcase)).and.& !checking if no rotation is allowed by stress BC
+           reshape((/.false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false./),(/3,3/))))&
+     call IO_error(38,loadcase)
+   if (bc_velGradApplied(loadcase)) then
+     do j = 1, 3
+       if (any(bc_mask(j,1:3,1,loadcase) .eqv. .true.) .and.&
+           any(bc_mask(j,1:3,1,loadcase) .eqv. .false.)) call IO_error(32,loadcase)     ! each line should be either fully or not at all defined
+     enddo
+     print '(a,/,3(3(f12.6,x)/))','Velocity Gradient:',    merge(math_transpose3x3(bc_deformation(1:3,1:3,loadcase)),&
+                                              reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
+                                              transpose(bc_mask(1:3,1:3,1,loadcase)))
+   else
+     print '(a,/,3(3(f12.6,x)/))','Change of Deformation Gradient:', merge(math_transpose3x3(bc_deformation(1:3,1:3,loadcase)),&
+                                             reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
+                                             transpose(bc_mask(1:3,1:3,1,loadcase)))
+   endif
+   print '(a,/,3(3(f12.6,x)/))','Stress Boundary Condition/MPa:',merge(math_transpose3x3(bc_stress(1:3,1:3,loadcase)),&
+                                                 reshape(spread(DAMASK_NaN,1,9),(/3,3/)),&
+                                                 transpose(bc_mask(:,:,2,loadcase)))*1e-6
+   if (any(abs(math_mul33x33(bc_rotation(1:3,1:3,loadcase),math_transpose3x3(bc_rotation(1:3,1:3,loadcase)))-math_I3)&
+               >reshape(spread(tol_rotation,1,9),(/3,3/)))&
+               .or. abs(math_det3x3(bc_rotation(1:3,1:3,loadcase)))>1.0_pReal + tol_rotation) call IO_error(46,loadcase)
+   if (any(bc_rotation(1:3,1:3,loadcase)/=math_I3)) then
+     print '(a,/,3(3(f12.6,x)/))','Rotation of BCs:',math_transpose3x3(bc_rotation(1:3,1:3,loadcase))
+     print '(a,f12.6)', 'Determinant of Rotation matrix',  math_det3x3(bc_rotation(1:3,1:3,loadcase))
+   endif
+   if (bc_timeIncrement(loadcase) < 0.0_pReal) call IO_error(34,loadcase)                 ! negative time increment
+   print '(a,f12.6)','Temperature: ',bc_temperature(loadcase)
+   print '(a,f12.6)','Time:        ',bc_timeIncrement(loadcase)
+   if (bc_steps(loadcase) < 1_pInt) call IO_error(35,loadcase)                            ! non-positive increment count
+   print '(a,i5)','Increments:         ',bc_steps(loadcase)
+   if (bc_frequency(loadcase) < 1_pInt) call IO_error(36,loadcase)                        ! non-positive result frequency
+   print '(a,i5)','Freq. of Output:    ',bc_frequency(loadcase)
+ enddo
+ print '(a)', '******************************************************'
+ !$OMP END CRITICAL (write2out)
 
  ielem = 0_pInt
  c_current = 0.0_pReal 
@@ -410,8 +411,8 @@ program DAMASK_spectral
    c_current = c_current + dPdF
  enddo; enddo; enddo
  c0_reference = c_current * wgt  ! linear reference material stiffness
- c_prev = c0_reference
+ c_prev = math_rotate_forward3x3x3x3(c0_reference,bc_rotation(1:3,1:3,loadcase))
- 
+! rotate_forward: lab -> load system 
  if (debug_verbosity > 1) then
   !$OMP CRITICAL (write2out)
     write (6,*) 'First Call to CPFEM_general finished'
@@ -462,14 +463,18 @@ program DAMASK_spectral
  allocate (workfft(resolution(1)+2,resolution(2),resolution(3),3,3)); workfft = 0.0_pReal
 
 ! Initialization of fftw (see manual on fftw.org for more details)
+#ifdef _OPENMP
+   if(DAMASK_NumThreadsInt>0_pInt) then
+     call dfftw_init_threads(ierr)
+     if(ierr == 0_pInt) call IO_error(104,ierr)
+     call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt) 
+   endif
+#endif
 
- if(DAMASK_NumThreadsInt>0_pInt) then
+ !is not working, have to find out how it is working in FORTRAN 
-   call dfftw_init_threads(ierr)
-   if(ierr == 0_pInt) call IO_error(104,ierr)
-   call dfftw_plan_with_nthreads(DAMASK_NumThreadsInt) 
- endif
- 
  !call dfftw_timelimit(fftw_timelimit)
+ 
+ ! basically a translation from fftw.h
  select case(IO_lc(fftw_planner_flag))
    case('estimate','fftw_estimate')
      fftw_flag = 64
@@ -479,6 +484,11 @@ program DAMASK_spectral
      fftw_flag= 32
    case('exhaustive','fftw_exhaustive')
      fftw_flag = 8 
+   case default
+     !$OMP CRITICAL (write2out)
+      write (6,*) 'No valid parameter for FFTW given, using FFTW_PATIENT'
+     !$OMP END CRITICAL (write2out)
+     fftw_flag = 32
  end select
    
  call dfftw_plan_many_dft_r2c(fftw_plan(1),3,(/resolution(1),resolution(2),resolution(3)/),9,&
@@ -505,15 +515,12 @@ program DAMASK_spectral
  write(538), 'logscale', bc_logscale                                       ! one entry per loadcase (0: linear, 1: log)
  write(538), 'frequencies', bc_frequency                                   ! one entry per loadcase
  write(538), 'times', bc_timeIncrement                                     ! one entry per loadcase
- write(538), 'increments'                                                  ! one entry per loadcase
+ bc_timeIncrement(1)= bc_timeIncrement(1) + 1_pInt
- incPosition = ftellI8(538)
+ write(538), 'increments', bc_timeIncrement                                ! one entry per loadcase
- write(538), 0_pInt                                                        ! end of header
+ bc_timeIncrement(1)= bc_timeIncrement(1) - 1_pInt
+ write(538), 'startingIncrement', writtenOutCounter 
  write(538), 'eoh'                                                         ! end of header
- write(538),  materialpoint_results(:,1,:)                                  ! initial (non-deformed) results
+ write(538),  materialpoint_results(:,1,:)                                 ! initial (non-deformed) results
- ierr = fseek(538,incPosition,0)
- if (ierr/=0_pInt ) call IO_error(107,ext_msg = 'inc 1')
- writtenOutCounter = 1_pInt
- write(538), writtenOutCounter                                                        ! 0 inc is written out
 !$OMP END CRITICAL (write2out)
 ! Initialization done
 
@@ -523,7 +530,7 @@ program DAMASK_spectral
 !*************************************************************
    time0 = time                                                            ! loadcase start time                
 
-   if (bc_followFormerTrajectory(loadcase)) then                              ! continue to guess along former trajectory where applicable
+   if (bc_followFormerTrajectory(loadcase)) then                           ! continue to guess along former trajectory where applicable
      guessmode = 1.0_pReal
    else
      guessmode = 0.0_pReal                                                 ! change of load case, homogeneous guess for the first step
@@ -558,7 +565,7 @@ program DAMASK_spectral
      if (bc_velGradApplied(loadcase)) &                                                 ! calculate fDot from given L and current F
        fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase), defgradAim)
 
-!winding forward of deformation aim
+!winding forward of deformation aim in loadcase system
      temp33_Real = defgradAim                                            
      defgradAim = defgradAim &                                                                         
                 + guessmode * mask_stress * (defgradAim - defgradAimOld) &      
@@ -567,13 +574,15 @@ program DAMASK_spectral
  
 ! update local deformation gradient
      do k = 1, resolution(3); do j = 1, resolution(2); do i = 1, resolution(1)
-       temp33_Real = defgrad(i,j,k,:,:)
+       temp33_Real = defgrad(i,j,k,1:3,1:3)
-       if (bc_velGradApplied(loadcase)) &                                                  ! use velocity gradient to calculate new deformation gradient (if not guessing)
+       if (bc_velGradApplied(loadcase)) &                                                       ! use velocity gradient to calculate new deformation gradient (if not guessing)
-         fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase),defgradold(i,j,k,1:3,1:3))
+         fDot = math_mul33x33(bc_deformation(1:3,1:3,loadcase),&
+                              math_rotate_forward3x3(defgradold(i,j,k,1:3,1:3),bc_rotation(1:3,1:3,loadcase)))
          defgrad(i,j,k,1:3,1:3) = defgrad(i,j,k,1:3,1:3) &                                      ! decide if guessing along former trajectory or apply homogeneous addon
                             + guessmode * (defgrad(i,j,k,1:3,1:3) - defgradold(i,j,k,1:3,1:3))& ! guessing... 
-                            + (1.0_pReal-guessmode) * mask_defgrad * fDot *timeinc    ! apply the prescribed value where deformation is given if not guessing
+                            + math_rotate_backward3x3((1.0_pReal-guessmode) * mask_defgrad * fDot,&
-         defgradold(i,j,k,1:3,1:3) = temp33_Real   
+                                       bc_rotation(1:3,1:3,loadcase)) *timeinc                  ! apply the prescribed value where deformation is given if not guessing
+         defgradold(i,j,k,1:3,1:3) = temp33_Real 
      enddo; enddo; enddo
      guessmode = 1.0_pReal                                                              ! keep guessing along former trajectory during same loadcase
 
@@ -654,14 +663,16 @@ program DAMASK_spectral
        print '(a,/,3(3(f12.7,x)/))', 'Piola-Kirchhoff Stress / MPa: ',math_transpose3x3(pstress_av)/1.e6
 
        err_stress_tol = 0.0_pReal
-       if(size_reduced > 0_pInt) then                                                                            ! calculate stress BC if applied
+       pstress_av_load = math_rotate_forward3x3(pstress_av,bc_rotation(1:3,1:3,loadcase))
-         err_stress = maxval(abs(mask_stress * (pstress_av - bc_stress(1:3,1:3,loadcase))))                      ! maximum deviaton (tensor norm not applicable)
+       if(size_reduced > 0_pInt) then                                                                                ! calculate stress BC if applied
-         err_stress_tol = maxval(abs(mask_defgrad * pstress_av)) * err_stress_tolrel                             ! don't use any tensor norm because the comparison should be coherent
+         err_stress = maxval(abs(mask_stress * (pstress_av_load - bc_stress(1:3,1:3,loadcase))))                      ! maximum deviaton (tensor norm not applicable)
+         err_stress_tol = maxval(abs(mask_defgrad * pstress_av_load)) * err_stress_tolrel                             ! don't use any tensor norm because the comparison should be coherent
          print '(A,/)', '== Correcting Deformation Gradient to Fullfill BCs ========='
          print '(2(a,E10.5)/)', 'Error Stress = ',err_stress, ', Tol. = ', err_stress_tol 
-         defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av - bc_stress(1:3,1:3,loadcase))))               ! residual on given stress components
+         defgradAimCorr = - math_mul3333xx33(s_prev, ((pstress_av_load - bc_stress(1:3,1:3,loadcase))))               ! residual on given stress components
          defgradAim = defgradAim + defgradAimCorr
-         print '(a,/,3(3(f12.7,x)/))', 'Deformation Aim:     ',math_transpose3x3(defgradAim)
+         print '(a,/,3(3(f12.7,x)/))', 'Deformation Aim:     ',math_transpose3x3(math_rotate_backward3x3(&
+                                                               defgradAim,bc_rotation(1:3,1:3,loadcase)))
          print '(a,x,f12.7,/)'       , 'Determinant of Deformation Aim: ', math_det3x3(defgradAim)
        endif
        print '(A,/)', '== Calculating Equilibrium Using Spectral Method ===========' 
@@ -716,26 +727,24 @@ program DAMASK_spectral
        
        call dfftw_execute_dft_c2r(fftw_plan(2),workfft,workfft)
        defgrad = defgrad + workfft(1:resolution(1),:,:,:,:)*wgt
-       do m = 1,3; do n = 1,3
+       do m = 1,3; do n = 1,3 
          defgrad_av(m,n) = sum(defgrad(:,:,:,m,n))*wgt
-         defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + (defgradAim(m,n) - defgrad_av(m,n))  ! anticipated target minus current state
+       enddo; enddo
+       defgradAim_lab = math_rotate_backward3x3(defgradAim,bc_rotation(1:3,1:3,loadcase))
+       do m = 1,3; do n = 1,3 
+         defgrad(:,:,:,m,n) = defgrad(:,:,:,m,n) + (defgradAim_lab(m,n) - defgrad_av(m,n))  ! anticipated target minus current state
        enddo; enddo
 
        print '(2(a,E10.5)/)', 'Error Divergence = ',err_div,    ', Tol. = ', err_div_tol
        
      enddo    ! end looping when convergency is achieved 
      
-     c_prev = c_current*wgt        ! calculate stiffness for next step
+     c_prev = math_rotate_forward3x3x3x3(c_current*wgt,bc_rotation(1:3,1:3,loadcase))        ! calculate stiffness for next step
-     
+     !ToDo: Incfluence for next loadcase
-    ! if (mod(step,bc_frequency(loadcase)) == 0_pInt) then                          ! at output frequency
+     if (mod(step,bc_frequency(loadcase)) == 0_pInt) then                          ! at output frequency
-  !     ierr = fseek(538,0,2)
+       write(538),  materialpoint_results(:,1,:)                                   ! write result to file
-   !    if (ierr/=0_pInt ) call IO_error(107,ext_msg = 'searching backwards')
+       writtenOutCounter = writtenOutCounter + 1_pInt 
-    !   write(538),  materialpoint_results(:,1,:)                                 ! write result to file
+     endif
-    !   writtenOutCounter = writtenOutCounter + 1_pInt 
-     !  ierr = fseek(538,incPosition,0)
-      ! if (ierr/=0_pInt ) call IO_error(107,ext_msg = 'searching Position of Inc')
-     !  write(538), writtenOutCounter                                 ! write result to file
-    ! endif
      if(err_div<=err_div_tol .and. err_stress<=err_stress_tol) then
        print '(2(A,I5.5),A,/)', '== Step = ',step, ' of Loadcase = ',loadcase, ' Converged =============='
      else

code/IO.f90

@@ -1162,6 +1162,8 @@ endfunction
    msg = 'dimension in spectral mesh'
  case (45)
    msg = 'incomplete information in spectral mesh header'
+ case (46)
+   msg = 'not a rotation defined for loadcase rotation'
  case (50)
    msg = 'writing constitutive output description'
  case (100)

code/math.f90

@@ -2966,5 +2966,53 @@ end subroutine
 
  endfunction math_volTetrahedron
 
+!**************************************************************************
+! rotate 3x3 tensor forward
+!**************************************************************************
+ pure function math_rotate_forward3x3(tensor,rot_tensor)
+
+ use prec, only: pReal
+ implicit none
+
+ real(pReal), dimension(3,3) ::  math_rotate_forward3x3
+ real(pReal), dimension(3,3), intent(in) :: tensor, rot_tensor
+ 
+ math_rotate_forward3x3 = math_mul33x33(rot_tensor,&
+                          math_mul33x33(tensor,math_transpose3x3(rot_tensor)))
+ 
+ endfunction math_rotate_forward3x3
+
+!**************************************************************************
+! rotate 3x3 tensor backward
+!**************************************************************************
+ pure function math_rotate_backward3x3(tensor,rot_tensor)
+
+ use prec, only: pReal
+ implicit none
+
+ real(pReal), dimension(3,3) ::  math_rotate_backward3x3
+ real(pReal), dimension(3,3), intent(in) :: tensor, rot_tensor
+ 
+ math_rotate_backward3x3 = math_mul33x33(math_transpose3x3(rot_tensor),&
+                           math_mul33x33(tensor,rot_tensor))
+ 
+ endfunction math_rotate_backward3x3
+
+!**************************************************************************
+! rotate 3x3x3x3 tensor forward
+! DUMMY FUNCTION, does nothing!
+!**************************************************************************
+ pure function math_rotate_forward3x3x3x3(tensor,rot_tensor)
+
+ use prec, only: pReal
+ implicit none
+
+ real(pReal), dimension(3,3,3,3) ::  math_rotate_forward3x3x3x3
+ real(pReal), dimension(3,3), intent(in) :: rot_tensor
+ real(pReal), dimension(3,3,3,3), intent(in) :: tensor
+ 
+ math_rotate_forward3x3x3x3 =  tensor
+ 
+ endfunction math_rotate_forward3x3x3x3
 
  END MODULE math

code/numerics.f90

@@ -26,7 +26,7 @@ use prec, only: pInt, pReal
 implicit none
 
 character(len=64), parameter :: numerics_configFile = 'numerics.config' ! name of configuration file
-integer(pInt)                   iJacoStiffness, &                       ! frequency of stiffness update
+integer(pInt) ::                iJacoStiffness, &                       ! frequency of stiffness update
                                 iJacoLpresiduum, &                      ! frequency of Jacobian update of residuum in Lp
                                 nHomog, &                               ! homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog")
                                 nMPstate, &                             ! materialpoint state loop limit
@@ -36,7 +36,7 @@ integer(pInt)                   iJacoStiffness, &                       ! freque
                                 pert_method, &                          ! method used in perturbation technique for tangent
                                 numerics_integrationMode                ! integration mode 1 = central solution ; integration mode 2 = perturbation
 integer(pInt), dimension(2) ::  numerics_integrator                     ! method used for state integration (central & perturbed state)
-real(pReal)                     relevantStrain, &                       ! strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)
+real(pReal) ::                  relevantStrain, &                       ! strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)
                                 defgradTolerance, &                     ! deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1)
                                 pert_Fg, &                              ! strain perturbation for FEM Jacobi
                                 subStepMinCryst, &                      ! minimum (relative) size of sub-step allowed during cutback in crystallite
@@ -68,7 +68,8 @@ real(pReal)                     relevantStrain, &                       ! strain
                                 err_div_tol, &                          ! error of divergence in fourier space
                                 err_stress_tol, &                       ! absolut stress error, will be computed from err_stress_tolrel (dont prescribe a value)
                                 err_stress_tolrel, &                    ! factor to multiply with highest stress to get err_stress_tol
-                                fftw_timelimit                          ! sets the timelimit of plan creation for FFTW, see manual on www.fftw.org
+                                fftw_timelimit, &                       ! sets the timelimit of plan creation for FFTW, see manual on www.fftw.org
+                                tol_rotation                            ! tolerance of rotation specified in loadcase
 character(len=64)               fftw_planner_flag                       ! sets the planig-rigor flag, see manual on www.fftw.org
 logical                         memory_efficient                        ! for fast execution (pre calculation of gamma_hat)
 integer(pInt)                   itmax , &                               ! maximum number of iterations
@@ -169,8 +170,8 @@ subroutine numerics_init()
   itmax                   = 20_pInt      ! Maximum iteration number
   memory_efficient        = .true.       ! Precalculate Gamma-operator (81 double per point)
   fftw_timelimit          = -1.0_pReal   ! no timelimit of plan creation for FFTW
-  fftw_planner_flag       ='patient'
+  fftw_planner_flag       ='FFTW_PATIENT'
-  
+  tol_rotation            = 1.0e-4 
 
 !* Random seeding parameters: added <<<updated 27.08.2009>>>
   fixedSeed               = 0_pInt
@@ -287,6 +288,8 @@ subroutine numerics_init()
               fftw_timelimit = IO_floatValue(line,positions,2)
         case ('fftw_planner_flag')
               fftw_planner_flag = IO_stringValue(line,positions,2)
+        case ('tol_rotation')
+              tol_rotation = IO_floatValue(line,positions,2)
 
 !* Random seeding parameters
         case ('fixed_seed')
@@ -359,6 +362,7 @@ subroutine numerics_init()
       write(6,'(a24,x,e8.1)') 'fftw_timelimit:         ',fftw_timelimit
     endif
     write(6,'(a24,x,a)')      'fftw_planner_flag:      ',trim(fftw_planner_flag)
+    write(6,'(a24,x,e8.1)')   'tol_rotation:           ',tol_rotation
     write(6,*)
 
 !* Random seeding parameters