grid solver related changes

PRIVATE

@@ -1 +1 @@
-Subproject commit d61d62667fb683a61dcc41cd90194a2d9b279879
+Subproject commit 6c1a6993d31c62711553a5ba5d6b0cf5b6620634

src/IO.f90

@@ -22,6 +22,8 @@ module IO
   character, parameter, public :: &
     IO_EOL = new_line('DAMASK'), &                                                                  !< end of line character
     IO_COMMENT = '#'
+  character(len=*),          parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
+  character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
   character, parameter :: &
     CR = achar(13), &
     LF = IO_EOL
@@ -32,6 +34,7 @@ module IO
     IO_readlines, &
     IO_isBlank, &
     IO_wrapLines, &
+    IO_postfix, &
     IO_strPos, &
     IO_strValue, &
     IO_intValue, &
@@ -238,6 +241,30 @@ pure function IO_strPos(str)
 end function IO_strPos
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief Append postfix to each indicator character that is followed by a lowercase letter.
+!--------------------------------------------------------------------------------------------------
+function IO_postfix(string,indicator,postfix)
+
+  character(len=*), intent(in)  :: string
+  character,        intent(in)  :: indicator
+  character(len=*), intent(in)  :: postfix
+  character(len=:), allocatable :: IO_postfix
+
+  integer :: i,N
+
+
+  IO_postfix = ''
+  N = len(string)
+  do i = 1, N
+    IO_postfix = IO_postfix//string(i:i)
+    if (string(i:i) == indicator .and. verify(IO_lc(string(min(i+1,N):min(i+1,N))),LOWER) == 0) &
+      IO_postfix = IO_postfix//postfix
+  end do
+
+end function IO_postfix
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief Read string value at myChunk from string.
 !--------------------------------------------------------------------------------------------------
@@ -294,9 +321,6 @@ pure function IO_lc(str)
   character(len=*), intent(in) :: str                                                               !< string to convert
   character(len=len(str))   :: IO_lc
 
-  character(len=*),          parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
-  character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
-
   integer :: i,n
 
 
@@ -832,6 +856,10 @@ subroutine selfTest()
   if ('abc,'//IO_EOL//'xxdefg,'//IO_EOL//'xxhij' /= IO_wrapLines('abc,defg, hij',filler='xx',length=4)) &
                                                      error stop 'IO_wrapLines/7'
 
+  str='-a -1 -more 123 -flag -'
+  out=IO_postfix(str,'-+','p_')
+  if (out /= '-p_a -1 -p_more 123 -p_flag -')        error stop 'IO_postfix'
+
 end subroutine selfTest
 
 end module IO

src/grid/DAMASK_grid.f90

@@ -108,6 +108,7 @@ program DAMASK_grid
     quit
   type(tDict), pointer :: &
     config_load, &
+    num_solver, &
     num_grid, &
     load_step, &
     solver, &
@@ -122,6 +123,7 @@ program DAMASK_grid
   character(len=:), allocatable :: &
     fileContent, fname
 
+
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
 
@@ -151,9 +153,12 @@ program DAMASK_grid
   end if
 
   call parallelization_bcast_str(fileContent)
-  config_load => YAML_parse_str_asDict(fileContent)
+  config_load => YAML_parse_str_asDict(fileContent) !ToDo: misleading prefix (overlaps with entities from config module)
   solver => config_load%get_dict('solver')
 
+  num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
+  num_grid => num_solver%get_dict('grid',defaultVal=emptyDict)
+
 !--------------------------------------------------------------------------------------------------
 ! assign mechanics solver depending on selected type
 
@@ -313,21 +318,21 @@ program DAMASK_grid
 
 !--------------------------------------------------------------------------------------------------
 ! doing initialization depending on active solvers
-  call spectral_Utilities_init()
+  call spectral_utilities_init()
 
   do field = 2, nActiveFields
     select case (ID(field))
 
       case (FIELD_THERMAL_ID)
-        call grid_thermal_spectral_init()
+        call grid_thermal_spectral_init(num_grid)
 
       case (FIELD_DAMAGE_ID)
-        call grid_damage_spectral_init()
+        call grid_damage_spectral_init(num_grid)
 
     end select
   end do
 
-  call mechanical_init()
+  call mechanical_init(num_grid)
   call config_numerics_deallocate()
 
 !--------------------------------------------------------------------------------------------------

src/grid/grid_damage_spectral.f90

@@ -70,7 +70,9 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all neccessary fields and fills them with data
 !--------------------------------------------------------------------------------------------------
-subroutine grid_damage_spectral_init()
+subroutine grid_damage_spectral_init(num_grid)
+
+  type(tDict), pointer, intent(in) :: num_grid
 
   PetscInt, dimension(0:worldsize-1) :: localK
   integer :: i, j, k, ce
@@ -82,10 +84,12 @@ subroutine grid_damage_spectral_init()
   integer(HID_T) :: fileHandle, groupHandle
   real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN
   type(tDict), pointer :: &
-    num_grid, &
+    num_grid_damage
-    num_generic
   character(len=pSTRLEN) :: &
     snes_type
+  character(len=:), allocatable :: &
+    petsc_options
+
 
   print'(/,1x,a)', '<<<+-  grid_spectral_damage init  -+>>>'
 
@@ -96,26 +100,25 @@ subroutine grid_damage_spectral_init()
 
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameters and do sanity checks
-  num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
+  num_grid_damage => num_grid%get_dict('damage',defaultVal=emptyDict)
-  num%itmax           = num_grid%get_asInt   ('itmax',defaultVal=250)
-  num%eps_damage_atol = num_grid%get_asReal ('eps_damage_atol',defaultVal=1.0e-2_pREAL)
-  num%eps_damage_rtol = num_grid%get_asReal ('eps_damage_rtol',defaultVal=1.0e-6_pREAL)
 
-  num_generic => config_numerics%get_dict('generic',defaultVal=emptyDict)
+  num%itmax           = num_grid_damage%get_asInt('N_iter_max', defaultVal=250)
-  num%phi_min = num_generic%get_asReal('phi_min', defaultVal=1.0e-6_pREAL)
 
-  if (num%phi_min < 0.0_pREAL) call IO_error(301,ext_msg='phi_min')
+  num%eps_damage_atol = num_grid_damage%get_asReal('eps_abs_phi',defaultVal=1.0e-2_pReal)
-  if (num%itmax <= 1)                    call IO_error(301,ext_msg='itmax')
+  num%eps_damage_rtol = num_grid_damage%get_asReal('eps_rel_phi',defaultVal=1.0e-6_pReal)
-  if (num%eps_damage_atol <= 0.0_pREAL)  call IO_error(301,ext_msg='eps_damage_atol')
+  num%phi_min         = num_grid_damage%get_asReal('phi_min',    defaultVal=1.0e-6_pReal)
-  if (num%eps_damage_rtol <= 0.0_pREAL)  call IO_error(301,ext_msg='eps_damage_rtol')
+
+  if (num%phi_min < 0.0_pReal) call IO_error(301,ext_msg='phi_min')
+  if (num%itmax <= 1)                    call IO_error(301,ext_msg='N_iter_max')
+  if (num%eps_damage_atol <= 0.0_pReal)  call IO_error(301,ext_msg='eps_abs_phi')
+  if (num%eps_damage_rtol <= 0.0_pReal)  call IO_error(301,ext_msg='eps_rel_phi')
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf &
+  petsc_options = IO_postfix('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// &
-                               &-damage_snes_ksp_ew -damage_ksp_type fgmres',err_PETSc)
+                              num_grid_damage%get_asStr('PETSc_options',defaultVal=''), '-','damage_')
- CHKERRQ(err_PETSc)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
+  CHKERRQ(err_PETSc)
- CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! init fields

src/grid/grid_mech_FEM.f90

@@ -94,9 +94,11 @@ module grid_mechanical_FEM
 contains
 
 !--------------------------------------------------------------------------------------------------
-!> @brief allocates all necessary fields and fills them with data, potentially from restart info
+!> @brief Allocate all necessary fields and fills them with data, potentially from restart info.
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mechanical_FEM_init
+subroutine grid_mechanical_FEM_init(num_grid)
+
+  type(tDict), pointer, intent(in) :: num_grid
 
   real(pREAL), parameter :: HGCoeff = 0.0e-2_pREAL
   real(pREAL), parameter, dimension(4,8) :: &
@@ -118,41 +120,42 @@ subroutine grid_mechanical_FEM_init
   PetscInt, dimension(0:worldsize-1) :: localK
   integer(HID_T) :: fileHandle, groupHandle
   type(tDict), pointer :: &
-    num_grid
+    num_grid_mech
   character(len=pSTRLEN) :: &
     extmsg = ''
+  character(len=:), allocatable :: &
+    petsc_options
 
 
   print'(/,1x,a)', '<<<+-  grid_mechanical_FEM init  -+>>>'; flush(IO_STDOUT)
 
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameters and do sanity checks
-  num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
+  num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
 
-  num%eps_div_atol    = num_grid%get_asReal('eps_div_atol',   defaultVal=1.0e-4_pREAL)
+  num%eps_div_atol    = num_grid_mech%get_asReal('eps_abs_div(P)',defaultVal=1.0e-4_pReal)
-  num%eps_div_rtol    = num_grid%get_asReal('eps_div_rtol',   defaultVal=5.0e-4_pREAL)
+  num%eps_div_rtol    = num_grid_mech%get_asReal('eps_rel_div(P)',defaultVal=5.0e-4_pReal)
-  num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
+  num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P',     defaultVal=1.0e3_pReal)
-  num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
+  num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P',     defaultVal=1.0e-3_pReal)
-  num%itmin           = num_grid%get_asInt ('itmin',defaultVal=1)
-  num%itmax           = num_grid%get_asInt ('itmax',defaultVal=250)
 
-  if (num%eps_div_atol <= 0.0_pREAL)             extmsg = trim(extmsg)//' eps_div_atol'
+  num%itmin           = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
-  if (num%eps_div_rtol < 0.0_pREAL)              extmsg = trim(extmsg)//' eps_div_rtol'
+  num%itmax           = num_grid_mech%get_asInt('N_iter_max',defaultVal=250)
-  if (num%eps_stress_atol <= 0.0_pREAL)          extmsg = trim(extmsg)//' eps_stress_atol'
+
-  if (num%eps_stress_rtol < 0.0_pREAL)           extmsg = trim(extmsg)//' eps_stress_rtol'
+  if (num%eps_div_atol <= 0.0_pReal)             extmsg = trim(extmsg)//' eps_abs_div(P)'
-  if (num%itmax <= 1)                            extmsg = trim(extmsg)//' itmax'
+  if (num%eps_div_rtol < 0.0_pReal)              extmsg = trim(extmsg)//' eps_rel_div(P)'
-  if (num%itmin > num%itmax .or. num%itmin < 1)  extmsg = trim(extmsg)//' itmin'
+  if (num%eps_stress_atol <= 0.0_pReal)          extmsg = trim(extmsg)//' eps_abs_P'
+  if (num%eps_stress_rtol < 0.0_pReal)           extmsg = trim(extmsg)//' eps_rel_P'
+  if (num%itmax <= 1)                            extmsg = trim(extmsg)//' N_iter_max'
+  if (num%itmin > num%itmax .or. num%itmin < 1)  extmsg = trim(extmsg)//' N_iter_min'
 
   if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS, &
+
-                                '-mechanical_snes_type newtonls -mechanical_ksp_type fgmres &
+  petsc_options = IO_postfix('-snes_type newtonls -ksp_type fgmres -ksp_max_it 25 '// &
-                                &-mechanical_ksp_max_it 25', &
+                              num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_')
-                                err_PETSc)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
-  CHKERRQ(err_PETSc)
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
   CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------

src/grid/grid_mech_spectral_basic.f90

@@ -22,7 +22,6 @@ module grid_mechanical_spectral_basic
   use math
   use rotations
   use spectral_utilities
-  use config
   use homogenization
   use discretization_grid
 
@@ -103,7 +102,9 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mechanical_spectral_basic_init()
+subroutine grid_mechanical_spectral_basic_init(num_grid)
+
+  type(tDict), pointer, intent(in) :: num_grid
 
   real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P
   PetscErrorCode :: err_PETSc
@@ -114,9 +115,12 @@ subroutine grid_mechanical_spectral_basic_init()
   real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n
   integer(HID_T) :: fileHandle, groupHandle
   type(tDict), pointer :: &
-    num_grid
+    num_grid_fft, &
+    num_grid_mech
   character(len=pSTRLEN) :: &
     extmsg = ''
+  character(len=:), allocatable :: &
+    petsc_options
 
 
   print'(/,1x,a)', '<<<+-  grid_mechanical_spectral_basic init  -+>>>'; flush(IO_STDOUT)
@@ -129,30 +133,32 @@ subroutine grid_mechanical_spectral_basic_init()
 
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameters and do sanity checks
-  num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
+  num_grid_fft =>  num_grid%get_dict('FFT',defaultVal=emptyDict)
+  num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
 
-  num%update_gamma    = num_grid%get_asBool('update_gamma',   defaultVal=.false.)
+  num%itmin           = num_grid_mech%get_asInt  ('N_iter_min',defaultVal=1)
-  num%eps_div_atol    = num_grid%get_asReal('eps_div_atol',   defaultVal=1.0e-4_pREAL)
+  num%itmax           = num_grid_mech%get_asInt  ('N_iter_max',defaultVal=250)
-  num%eps_div_rtol    = num_grid%get_asReal('eps_div_rtol',   defaultVal=5.0e-4_pREAL)
-  num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
-  num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
-  num%itmin           = num_grid%get_asInt ('itmin',defaultVal=1)
-  num%itmax           = num_grid%get_asInt ('itmax',defaultVal=250)
 
-  if (num%eps_div_atol <= 0.0_pREAL)             extmsg = trim(extmsg)//' eps_div_atol'
+  num%update_gamma    = num_grid_fft%get_asBool ('update_gamma',defaultVal=.false.)
-  if (num%eps_div_rtol < 0.0_pREAL)              extmsg = trim(extmsg)//' eps_div_rtol'
+
-  if (num%eps_stress_atol <= 0.0_pREAL)          extmsg = trim(extmsg)//' eps_stress_atol'
+  num%eps_div_atol    = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pReal)
-  if (num%eps_stress_rtol < 0.0_pREAL)           extmsg = trim(extmsg)//' eps_stress_rtol'
+  num%eps_div_rtol    = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pReal)
-  if (num%itmax <= 1)                            extmsg = trim(extmsg)//' itmax'
+  num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P',      defaultVal=1.0e3_pReal)
-  if (num%itmin > num%itmax .or. num%itmin < 1)  extmsg = trim(extmsg)//' itmin'
+  num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P',      defaultVal=1.0e-3_pReal)
+
+  if (num%eps_div_atol <= 0.0_pReal)             extmsg = trim(extmsg)//' eps_abs_div(P)'
+  if (num%eps_div_rtol < 0.0_pReal)              extmsg = trim(extmsg)//' eps_rel_div(P)'
+  if (num%eps_stress_atol <= 0.0_pReal)          extmsg = trim(extmsg)//' eps_abs_P'
+  if (num%eps_stress_rtol < 0.0_pReal)           extmsg = trim(extmsg)//' eps_rel_P'
+  if (num%itmax <= 1)                            extmsg = trim(extmsg)//' N_iter_max'
+  if (num%itmin > num%itmax .or. num%itmin < 1)  extmsg = trim(extmsg)//' N_iter_min'
 
   if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
+  petsc_options = IO_postfix('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_')
-  CHKERRQ(err_PETSc)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
   CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------

src/grid/grid_mech_spectral_polarisation.f90

@@ -112,9 +112,11 @@ module grid_mechanical_spectral_polarisation
 contains
 
 !--------------------------------------------------------------------------------------------------
-!> @brief allocates all necessary fields and fills them with data, potentially from restart info
+!> @brief Allocate all necessary fields and fills them with data, potentially from restart info.
 !--------------------------------------------------------------------------------------------------
-subroutine grid_mechanical_spectral_polarisation_init()
+subroutine grid_mechanical_spectral_polarisation_init(num_grid)
+
+  type(tDict), pointer, intent(in) :: num_grid
 
   real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P
   PetscErrorCode :: err_PETSc
@@ -127,9 +129,12 @@ subroutine grid_mechanical_spectral_polarisation_init()
   real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n
   integer(HID_T) :: fileHandle, groupHandle
   type(tDict), pointer :: &
-    num_grid
+    num_grid_fft,&
+    num_grid_mech
   character(len=pSTRLEN) :: &
     extmsg = ''
+  character(len=:), allocatable :: &
+    petsc_options
 
 
   print '(/,1x,a)', '<<<+-  grid_mechanical_spectral_polarization init  -+>>>'; flush(IO_STDOUT)
@@ -137,41 +142,42 @@ subroutine grid_mechanical_spectral_polarisation_init()
   print '(/,1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
   print '(  1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'
 
-
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameters and do sanity checks
-  num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
+  num_grid_fft  => num_grid%get_dict('FFT',defaultVal=emptyDict)
+  num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
 
-  num%update_gamma    = num_grid%get_asBool('update_gamma',   defaultVal=.false.)
+  num%update_gamma    = num_grid_fft%get_asBool ('update_gamma',defaultVal=.false.)
-  num%eps_div_atol    = num_grid%get_asReal('eps_div_atol',   defaultVal=1.0e-4_pREAL)
-  num%eps_div_rtol    = num_grid%get_asReal('eps_div_rtol',   defaultVal=5.0e-4_pREAL)
-  num%eps_curl_atol   = num_grid%get_asReal('eps_curl_atol',  defaultVal=1.0e-10_pREAL)
-  num%eps_curl_rtol   = num_grid%get_asReal('eps_curl_rtol',  defaultVal=5.0e-4_pREAL)
-  num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
-  num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
-  num%itmin           = num_grid%get_asInt ('itmin',          defaultVal=1)
-  num%itmax           = num_grid%get_asInt ('itmax',          defaultVal=250)
-  num%alpha           = num_grid%get_asReal('alpha',          defaultVal=1.0_pREAL)
-  num%beta            = num_grid%get_asReal('beta',           defaultVal=1.0_pREAL)
 
-  if (num%eps_div_atol <= 0.0_pREAL)                      extmsg = trim(extmsg)//' eps_div_atol'
+  num%eps_div_atol    = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pReal)
-  if (num%eps_div_rtol < 0.0_pREAL)                       extmsg = trim(extmsg)//' eps_div_rtol'
+  num%eps_div_rtol    = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pReal)
-  if (num%eps_curl_atol <= 0.0_pREAL)                     extmsg = trim(extmsg)//' eps_curl_atol'
+  num%eps_curl_atol   = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pReal)
-  if (num%eps_curl_rtol < 0.0_pREAL)                      extmsg = trim(extmsg)//' eps_curl_rtol'
+  num%eps_curl_rtol   = num_grid_mech%get_asReal('eps_rel_curl(F)',defaultVal=5.0e-4_pReal)
-  if (num%eps_stress_atol <= 0.0_pREAL)                   extmsg = trim(extmsg)//' eps_stress_atol'
+  num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P',      defaultVal=1.0e3_pReal)
-  if (num%eps_stress_rtol < 0.0_pREAL)                    extmsg = trim(extmsg)//' eps_stress_rtol'
+  num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P',      defaultVal=1.0e-3_pReal)
-  if (num%itmax <= 1)                                     extmsg = trim(extmsg)//' itmax'
+  num%alpha           = num_grid_mech%get_asReal('alpha',          defaultVal=1.0_pReal)
-  if (num%itmin > num%itmax .or. num%itmin < 1)           extmsg = trim(extmsg)//' itmin'
+  num%beta            = num_grid_mech%get_asReal('beta',           defaultVal=1.0_pReal)
-  if (num%alpha <= 0.0_pREAL .or. num%alpha >  2.0_pREAL) extmsg = trim(extmsg)//' alpha'
+
-  if (num%beta < 0.0_pREAL .or. num%beta > 2.0_pREAL)     extmsg = trim(extmsg)//' beta'
+  num%itmin           = num_grid_mech%get_asInt  ('N_iter_min',defaultVal=1)
+  num%itmax           = num_grid_mech%get_asInt  ('N_iter_max',defaultVal=250)
+
+  if (num%eps_div_atol <= 0.0_pReal)                      extmsg = trim(extmsg)//' eps_abs_div(P)'
+  if (num%eps_div_rtol < 0.0_pReal)                       extmsg = trim(extmsg)//' eps_rel_div(P)'
+  if (num%eps_curl_atol <= 0.0_pReal)                     extmsg = trim(extmsg)//' eps_abs_curl(F)'
+  if (num%eps_curl_rtol < 0.0_pReal)                      extmsg = trim(extmsg)//' eps_rel_curl(F)'
+  if (num%eps_stress_atol <= 0.0_pReal)                   extmsg = trim(extmsg)//' eps_abs_P'
+  if (num%eps_stress_rtol < 0.0_pReal)                    extmsg = trim(extmsg)//' eps_rel_P'
+  if (num%itmax <= 1)                                     extmsg = trim(extmsg)//' N_iter_max'
+  if (num%itmin > num%itmax .or. num%itmin < 1)           extmsg = trim(extmsg)//' N_iter_min'
+  if (num%alpha <= 0.0_pReal .or. num%alpha >  2.0_pReal) extmsg = trim(extmsg)//' alpha'
+  if (num%beta < 0.0_pReal .or. num%beta > 2.0_pReal)     extmsg = trim(extmsg)//' beta'
 
   if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
+  petsc_options = IO_postfix('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), '-','mechanical_')
-  CHKERRQ(err_PETSc)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
-  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
   CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------

src/grid/grid_thermal_spectral.f90

@@ -69,7 +69,9 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all neccessary fields and fills them with data
 !--------------------------------------------------------------------------------------------------
-subroutine grid_thermal_spectral_init()
+subroutine grid_thermal_spectral_init(num_grid)
+
+  type(tDict), pointer, intent(in) :: num_grid
 
   PetscInt, dimension(0:worldsize-1) :: localK
   integer :: i, j, k, ce
@@ -80,7 +82,10 @@ subroutine grid_thermal_spectral_init()
   integer(HID_T) :: fileHandle, groupHandle
   real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN
   type(tDict), pointer :: &
-    num_grid
+    num_grid_thermal
+  character(len=:), allocatable :: &
+    petsc_options
+
 
   print'(/,1x,a)', '<<<+-  grid_thermal_spectral init  -+>>>'
 
@@ -91,22 +96,23 @@ subroutine grid_thermal_spectral_init()
 
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameters and do sanity checks
-  num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
+  num_grid_thermal => num_grid%get_dict('thermal',defaultVal=emptyDict)
-  num%itmax            = num_grid%get_asInt ('itmax',           defaultVal=250)
-  num%eps_thermal_atol = num_grid%get_asReal('eps_thermal_atol',defaultVal=1.0e-2_pREAL)
-  num%eps_thermal_rtol = num_grid%get_asReal('eps_thermal_rtol',defaultVal=1.0e-6_pREAL)
 
-  if (num%itmax <= 1)                    call IO_error(301,ext_msg='itmax')
+  num%itmax            = num_grid_thermal%get_asInt('N_iter_max', defaultVal=250)
-  if (num%eps_thermal_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_atol')
+
-  if (num%eps_thermal_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_rtol')
+  num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T',  defaultVal=1.0e-2_pReal)
+  num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T',  defaultVal=1.0e-6_pReal)
+
+  if (num%itmax <= 1)                    call IO_error(301,ext_msg='N_iter_max')
+  if (num%eps_thermal_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_abs_T')
+  if (num%eps_thermal_rtol <= 0.0_pReal) call IO_error(301,ext_msg='eps_rel_T')
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type newtonls -thermal_snes_mf &
+  petsc_options = IO_postfix('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// &
-                               &-thermal_snes_ksp_ew -thermal_ksp_type fgmres',err_PETSc)
+                              num_grid_thermal%get_asStr('PETSc_options',defaultVal=''), '-','thermal_')
- CHKERRQ(err_PETSc)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
- call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
+  CHKERRQ(err_PETSc)
- CHKERRQ(err_PETSc)
 
 !--------------------------------------------------------------------------------------------------
 ! init fields

src/grid/spectral_utilities.f90

@@ -146,8 +146,9 @@ subroutine spectral_utilities_init()
     vectorSize = 3_C_INTPTR_T, &
     tensorSize = 9_C_INTPTR_T
   type(tDict) , pointer :: &
-    num_grid
+    num_solver, &
-
+    num_grid, &
+    num_grid_fft
 
   print'(/,1x,a)', '<<<+-  spectral_utilities init  -+>>>'
 
@@ -163,8 +164,10 @@ subroutine spectral_utilities_init()
   print'(  1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
   print'(  1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
 
+  num_solver      => config_numerics%get_dict('solver',defaultVal=emptyDict)
+  num_grid        => num_solver%get_dict('grid',defaultVal=emptyDict)
+  num_grid_fft    => num_grid%get_dict('FFT',defaultVal=emptyDict)
 
-  num_grid  => config_numerics%get_dict('grid',defaultVal=emptyDict)
   call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
   CHKERRQ(err_PETSc)
   call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
@@ -174,13 +177,13 @@ subroutine spectral_utilities_init()
   cells1Red = cells(1)/2 + 1
   wgt = real(product(cells),pREAL)**(-1)
 
-  num%memory_efficient      = num_grid%get_asInt('memory_efficient',      defaultVal=1) > 0         ! ToDo: should be logical in YAML file
+  num%memory_efficient      = num_grid_fft%get_asBool('memory_efficient',     defaultVal=.true.)
-  num%divergence_correction = num_grid%get_asInt('divergence_correction', defaultVal=2)
+  num%divergence_correction = num_grid_fft%get_asInt('divergence_correction', defaultVal=2)
 
   if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
     call IO_error(301,ext_msg='divergence_correction')
 
-  select case (num_grid%get_asStr('derivative',defaultVal='continuous'))
+  select case (num_grid_fft%get_asStr('derivative',defaultVal='continuous'))
     case ('continuous')
       spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
     case ('central_difference')
@@ -188,7 +191,7 @@ subroutine spectral_utilities_init()
     case ('FWBW_difference')
       spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
     case default
-      call IO_error(892,ext_msg=trim(num_grid%get_asStr('derivative')))
+      call IO_error(892,ext_msg=trim(num_grid_fft%get_asStr('derivative')))
   end select
 
 !--------------------------------------------------------------------------------------------------
@@ -209,7 +212,7 @@ subroutine spectral_utilities_init()
     scaledGeomSize = geomSize
   end if
 
-  select case(IO_lc(num_grid%get_asStr('fftw_plan_mode',defaultVal='FFTW_MEASURE')))
+  select case(IO_lc(num_grid_fft%get_asStr('plan_mode',defaultVal='FFTW_MEASURE')))
     case('fftw_estimate')                                                                           ! ordered from slow execution (but fast plan creation) to fast execution
       FFTW_planner_flag = FFTW_ESTIMATE
     case('fftw_measure')
@@ -219,14 +222,14 @@ subroutine spectral_utilities_init()
     case('fftw_exhaustive')
       FFTW_planner_flag = FFTW_EXHAUSTIVE
     case default
-      call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid%get_asStr('fftw_plan_mode'))//'"')
+      call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid_fft%get_asStr('plan_mode'))//'"')
       FFTW_planner_flag = FFTW_MEASURE
   end select
 
 !--------------------------------------------------------------------------------------------------
 ! general initialization of FFTW (see manual on fftw.org for more details)
   if (pREAL /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match'
-  call fftw_set_timelimit(num_grid%get_asReal('fftw_timelimit',defaultVal=300.0_pREAL))
+  call fftw_set_timelimit(num_grid_fft%get_asReal('fftw_timelimit',defaultVal=300.0_pREAL))
 
   print'(/,1x,a)', 'FFTW initialized'; flush(IO_STDOUT)