better define variables close to their usage

src/IO.f90

@@ -823,8 +823,6 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
    msg = 'microstructure count mismatch'
  case (846_pInt)
    msg = 'rotation for load case rotation ill-defined (R:RT != I)'
- case (847_pInt)
-   msg = 'update of gamma operator not possible when pre-calculated'
  case (880_pInt)
    msg = 'mismatch of microstructure count and a*b*c in geom file'
  case (891_pInt)

src/grid_mech_spectral_basic.f90

@@ -23,6 +23,13 @@ module grid_mech_spectral_basic
 !--------------------------------------------------------------------------------------------------
 ! derived types
   type(tSolutionParams), private :: params
+  
+  type, private :: tNumerics
+    logical :: &
+      update_gamma !< update gamma operator with current stiffness
+  end type tNumerics
+  
+  type(tNumerics) :: num                                                                            ! numerics parameters. Better name?
 
 !--------------------------------------------------------------------------------------------------
 ! PETSc data
@@ -79,6 +86,8 @@ subroutine grid_mech_spectral_basic_init
     IO_open_jobFile_binary
   use FEsolving, only: &
     restartInc
+  use config, only :&
+    config_numerics
   use numerics, only: &
     worldrank, &
     worldsize, &
@@ -117,6 +126,8 @@ subroutine grid_mech_spectral_basic_init
  
   write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'
+  
+  num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
@@ -209,8 +220,6 @@ end subroutine grid_mech_spectral_basic_init
 !> @brief solution for the basic scheme with internal iterations
 !--------------------------------------------------------------------------------------------------
 function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
-  use numerics, only: &
-    update_gamma
   use spectral_utilities, only: &
     tBoundaryCondition, &
     utilities_maskedCompliance, &
@@ -243,7 +252,7 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
 !--------------------------------------------------------------------------------------------------
 ! update stiffness (and gamma operator)
   S = Utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
-  if (update_gamma) call Utilities_updateGamma(C_minMaxAvg,restartWrite)
+  if (num%update_gamma) call Utilities_updateGamma(C_minMaxAvg,restartWrite)
  
 !--------------------------------------------------------------------------------------------------
 ! set module wide available data 

src/grid_mech_spectral_polarisation.f90

@@ -22,8 +22,15 @@ module grid_mech_spectral_polarisation
  
 !--------------------------------------------------------------------------------------------------
 ! derived types
- type(tSolutionParams), private :: params
+  type(tSolutionParams), private :: params
-
+  
+  type, private :: tNumerics
+    logical :: &
+      update_gamma !< update gamma operator with current stiffness
+  end type tNumerics
+  
+  type(tNumerics) :: num                                                                            ! numerics parameters. Better name?
+  
 !--------------------------------------------------------------------------------------------------
 ! PETSc data
  DM,   private :: da
@@ -85,6 +92,8 @@ subroutine grid_mech_spectral_polarisation_init
    IO_open_jobFile_binary
  use FEsolving, only: &
    restartInc
+ use config, only :&
+   config_numerics
  use numerics, only: &
    worldrank, &
    worldsize, &
@@ -94,9 +103,9 @@ subroutine grid_mech_spectral_polarisation_init
  use DAMASK_interface, only: &
    getSolverJobName
  use spectral_utilities, only: &
-    utilities_constitutiveResponse, &
+   utilities_constitutiveResponse, &
-    utilities_updateGamma, &
+   utilities_updateGamma, &
-    utilities_updateIPcoords, &
+   utilities_updateIPcoords, &
    wgt
  use mesh, only: &
    grid, &
@@ -122,6 +131,8 @@ subroutine grid_mech_spectral_polarisation_init
 
  write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
  write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'
+ 
+ num%update_gamma = config_numerics%getInt('update_gamma',defaultVal=0) > 0
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
@@ -226,8 +237,6 @@ end subroutine grid_mech_spectral_polarisation_init
 !> @brief solution for the Polarisation scheme with internal iterations
 !--------------------------------------------------------------------------------------------------
 function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
- use numerics, only: &
-   update_gamma
  use math, only: &
    math_invSym3333
  use spectral_utilities, only: &
@@ -262,7 +271,7 @@ function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,
 !--------------------------------------------------------------------------------------------------
 ! update stiffness (and gamma operator)
  S = Utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
- if (update_gamma) then
+ if (num%update_gamma) then
    call utilities_updateGamma(C_minMaxAvg,restartWrite)
    C_scale = C_minMaxAvg
    S_scale = math_invSym3333(C_minMaxAvg)

src/numerics.f90

@@ -94,9 +94,8 @@ module numerics
                                 &-thermal_snes_type ngmres ', &
    petsc_options              = ''
  logical, protected, public :: &
-   continueCalculation        = .false., &                                                          !< false:exit if BVP solver does not converge, true: continue calculation despite BVP solver not converging
+   continueCalculation        = .false.                                                          !< false:exit if BVP solver does not converge, true: continue calculation despite BVP solver not converging
-   memory_efficient           = .true., &                                                           !< for fast execution (pre calculation of gamma_hat), Default .true.: do not precalculate
+
-   update_gamma               = .false.                                                             !< update gamma operator with current stiffness, Default .false.: use initial stiffness 
 #endif
 
 !--------------------------------------------------------------------------------------------------
@@ -321,8 +320,6 @@ subroutine numerics_init
          err_stress_tolabs = IO_floatValue(line,chunkPos,2_pInt)
        case ('continuecalculation')
          continueCalculation = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
-       case ('update_gamma')
-         update_gamma = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
        case ('petsc_options')
          petsc_options = trim(line(chunkPos(4):))
        case ('err_curl_tolabs')
@@ -432,7 +429,6 @@ subroutine numerics_init
 ! spectral parameters
 #ifdef Grid
  write(6,'(a24,1x,L8)')      ' continueCalculation:    ',continueCalculation
- write(6,'(a24,1x,L8,/)')    ' update_gamma:           ',update_gamma
  write(6,'(a24,1x,es8.1)')   ' err_stress_tolAbs:      ',err_stress_tolAbs
  write(6,'(a24,1x,es8.1)')   ' err_stress_tolRel:      ',err_stress_tolRel
  write(6,'(a24,1x,es8.1)')   ' err_div_tolAbs:         ',err_div_tolAbs
@@ -506,8 +502,6 @@ subroutine numerics_init
  if (err_damage_tolabs <= 0.0_pReal)       call IO_error(301_pInt,ext_msg='err_damage_tolabs')
  if (err_damage_tolrel <= 0.0_pReal)       call IO_error(301_pInt,ext_msg='err_damage_tolrel')
 #ifdef Grid
- if (update_gamma .and. &
-                   .not. memory_efficient) call IO_error(error_ID = 847_pInt)
  if (err_stress_tolrel <= 0.0_pReal)       call IO_error(301_pInt,ext_msg='err_stress_tolRel')
  if (err_stress_tolabs <= 0.0_pReal)       call IO_error(301_pInt,ext_msg='err_stress_tolAbs')
  if (err_div_tolRel < 0.0_pReal)           call IO_error(301_pInt,ext_msg='err_div_tolRel')

src/spectral_utilities.f90

@@ -104,16 +104,16 @@ module spectral_utilities
     real(pReal) :: timeincOld
   end type tSolutionParams
   
-  type, private :: tNumerics                                                                        !< scales divergence/curl calculation: 0- no correction, 1- size scaled to 1, 2- size scaled to Npoints
+  type, private :: tNumerics                                                                        
     real(pReal) :: &
       FFTW_timelimit                                                                                !< timelimit for FFTW plan creation, see www.fftw.org
     integer :: &
-      divergence_correction
+      divergence_correction                                                                         !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints]
     logical :: &
-      memory_efficient
+      memory_efficient                                                                              !< calculate gamma operator on the fly
     character(len=pStringLen) :: &
-      spectral_derivative, &
+      spectral_derivative, &                                                                        !< approximation used for derivatives in Fourier space
-      FFTW_plan_mode, &
+      FFTW_plan_mode, &                                                                             !< FFTW plan mode, see www.fftw.org
       PETSc_defaultOptions, &
       PETSc_options
   end type tNumerics
@@ -405,13 +405,13 @@ subroutine utilities_init
 end subroutine utilities_init
 
 
-!--------------------------------------------------------------------------------------------------
+!---------------------------------------------------------------------------------------------------
 !> @brief updates reference stiffness and potentially precalculated gamma operator
 !> @details Sets the current reference stiffness to the stiffness given as an argument.
 !> If the gamma operator is precalculated, it is calculated with this stiffness.
 !> In case of an on-the-fly calculation, only the reference stiffness is updated.
 !> Also writes out the current reference stiffness for restart.
-!--------------------------------------------------------------------------------------------------
+!---------------------------------------------------------------------------------------------------
 subroutine utilities_updateGamma(C,saveReference)
   use IO, only: &
     IO_open_jobFile_binary