1411 lines
75 KiB
Fortran
1411 lines
75 KiB
Fortran
!--------------------------------------------------------------------------------------------------
|
|
! $Id$
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
|
|
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
|
|
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
|
|
!> @brief Utilities used by the different spectral solver variants
|
|
!--------------------------------------------------------------------------------------------------
|
|
module DAMASK_spectral_utilities
|
|
use, intrinsic :: iso_c_binding
|
|
use prec, only: &
|
|
pReal, &
|
|
pInt
|
|
use math, only: &
|
|
math_I3
|
|
|
|
implicit none
|
|
private
|
|
#ifdef PETSc
|
|
#include <petsc/finclude/petscsys.h>
|
|
#endif
|
|
include 'fftw3-mpi.f03'
|
|
|
|
logical, public :: cutBack =.false. !< cut back of BVP solver in case convergence is not achieved or a material point is terminally ill
|
|
integer(pInt), public, parameter :: maxPhaseFields = 2_pInt
|
|
integer(pInt), public :: nActiveFields = 0_pInt
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! field labels information
|
|
enum, bind(c)
|
|
enumerator :: FIELD_UNDEFINED_ID, &
|
|
FIELD_MECH_ID, &
|
|
FIELD_THERMAL_ID, &
|
|
FIELD_DAMAGE_ID, &
|
|
FIELD_VACANCYDIFFUSION_ID
|
|
end enum
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! grid related information information
|
|
real(pReal), public :: wgt !< weighting factor 1/Nelems
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! variables storing information for spectral method and FFTW
|
|
integer(pInt), public :: grid1Red !< grid(1)/2
|
|
real (C_DOUBLE), public, dimension(:,:,:,:,:), pointer :: tensorField_realMPI !< real representation (some stress or deformation) of field_fourier
|
|
complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:,:,:), pointer :: tensorField_fourierMPI !< field on which the Fourier transform operates
|
|
real(C_DOUBLE), public, dimension(:,:,:,:), pointer :: vectorField_realMPI !< vector field real representation for fftw
|
|
complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:,:), pointer :: vectorField_fourierMPI !< vector field fourier representation for fftw
|
|
real(C_DOUBLE), public, dimension(:,:,:), pointer :: scalarField_realMPI !< scalar field real representation for fftw
|
|
complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:), pointer :: scalarField_fourierMPI !< scalar field fourier representation for fftw
|
|
real(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method
|
|
real(pReal), private, dimension(:,:,:,:), allocatable :: xi !< wave vector field for divergence and for gamma operator
|
|
real(pReal), private, dimension(3,3,3,3) :: C_ref !< mechanic reference stiffness
|
|
real(pReal), protected, public, dimension(3) :: scaledGeomSize !< scaled geometry size for calculation of divergence (Basic, Basic PETSc)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! plans for FFTW
|
|
type(C_PTR), private :: &
|
|
planTensorForth, & !< FFTW MPI plan P(x) to P(k)
|
|
planTensorBack, & !< FFTW MPI plan F(k) to F(x)
|
|
planVectorForth, & !< FFTW MPI plan P(x) to P(k)
|
|
planVectorBack, & !< FFTW MPI plan F(k) to F(x)
|
|
planScalarForth, & !< FFTW MPI plan P(x) to P(k)
|
|
planScalarBack, & !< FFTW MPI plan F(k) to F(x)
|
|
planDebugForth, & !< FFTW MPI plan for scalar field
|
|
planDebugBack, & !< FFTW MPI plan for scalar field inverse
|
|
planDiv !< FFTW MPI plan for FFTW in case of debugging divergence calculation
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! variables controlling debugging
|
|
logical, private :: &
|
|
debugGeneral, & !< general debugging of spectral solver
|
|
debugDivergence, & !< debugging of divergence calculation (comparison to function used for post processing)
|
|
debugFFTW, & !< doing additional FFT on scalar field and compare to results of strided 3D FFT
|
|
debugRotation, & !< also printing out results in lab frame
|
|
debugPETSc !< use some in debug defined options for more verbose PETSc solution
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! derived types
|
|
type, public :: tSolutionState !< return type of solution from spectral solver variants
|
|
logical :: converged = .true.
|
|
logical :: regrid = .false.
|
|
logical :: stagConverged = .true.
|
|
logical :: termIll = .false.
|
|
integer(pInt) :: iterationsNeeded = 0_pInt
|
|
end type tSolutionState
|
|
|
|
type, public :: tBoundaryCondition !< set of parameters defining a boundary condition
|
|
real(pReal), dimension(3,3) :: values = 0.0_pReal
|
|
real(pReal), dimension(3,3) :: maskFloat = 0.0_pReal
|
|
logical, dimension(3,3) :: maskLogical = .false.
|
|
character(len=64) :: myType = 'None'
|
|
end type tBoundaryCondition
|
|
|
|
type, public :: tLoadCase
|
|
real(pReal), dimension (3,3) :: rotation = math_I3 !< rotation of BC
|
|
type(tBoundaryCondition) :: P, & !< stress BC
|
|
deformation !< deformation BC (Fdot or L)
|
|
real(pReal) :: time = 0.0_pReal !< length of increment
|
|
integer(pInt) :: incs = 0_pInt, & !< number of increments
|
|
outputfrequency = 1_pInt, & !< frequency of result writes
|
|
restartfrequency = 0_pInt, & !< frequency of restart writes
|
|
logscale = 0_pInt !< linear/logarithmic time inc flag
|
|
logical :: followFormerTrajectory = .true. !< follow trajectory of former loadcase
|
|
integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
|
|
end type tLoadCase
|
|
|
|
type, public :: tSolutionParams !< @todo use here the type definition for a full loadcase including mask
|
|
real(pReal), dimension(3,3) :: P_BC, rotation_BC
|
|
real(pReal) :: timeinc
|
|
real(pReal) :: timeincOld
|
|
real(pReal) :: density
|
|
end type tSolutionParams
|
|
|
|
type(tSolutionParams), private :: params
|
|
|
|
type, public :: phaseFieldDataBin !< set of parameters defining a phase field
|
|
real(pReal) :: diffusion = 0.0_pReal, & !< thermal conductivity
|
|
mobility = 0.0_pReal, & !< thermal mobility
|
|
phaseField0 = 0.0_pReal !< homogeneous damage field starting condition
|
|
logical :: active = .false.
|
|
character(len=64) :: label = ''
|
|
end type phaseFieldDataBin
|
|
|
|
public :: &
|
|
utilities_init, &
|
|
utilities_updateGamma, &
|
|
utilities_FFTtensorForward, &
|
|
utilities_FFTtensorBackward, &
|
|
utilities_FFTvectorForward, &
|
|
utilities_FFTvectorBackward, &
|
|
utilities_FFTscalarForward, &
|
|
utilities_FFTscalarBackward, &
|
|
utilities_fourierGammaConvolution, &
|
|
utilities_fourierGreenConvolution, &
|
|
utilities_inverseLaplace, &
|
|
utilities_divergenceRMS, &
|
|
utilities_curlRMS, &
|
|
utilities_fourierScalarGradient, &
|
|
utilities_fourierVectorDivergence, &
|
|
utilities_maskedCompliance, &
|
|
utilities_constitutiveResponse, &
|
|
utilities_calculateRate, &
|
|
utilities_forwardField, &
|
|
utilities_destroy, &
|
|
utilities_updateIPcoords, &
|
|
FIELD_UNDEFINED_ID, &
|
|
FIELD_MECH_ID, &
|
|
FIELD_THERMAL_ID, &
|
|
FIELD_DAMAGE_ID
|
|
private :: &
|
|
utilities_getFilter
|
|
|
|
contains
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief allocates all neccessary fields, sets debug flags, create plans for FFTW
|
|
!> @details Sets the debug levels for general, divergence, restart and FFTW from the biwise coding
|
|
!> provided by the debug module to logicals.
|
|
!> Allocates all fields used by FFTW and create the corresponding plans depending on the debug
|
|
!> level chosen.
|
|
!> Initializes FFTW.
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_init()
|
|
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
|
|
use IO, only: &
|
|
IO_error, &
|
|
IO_warning, &
|
|
IO_timeStamp, &
|
|
IO_open_file
|
|
use numerics, only: &
|
|
fftw_planner_flag, &
|
|
fftw_timelimit, &
|
|
memory_efficient, &
|
|
petsc_defaultOptions, &
|
|
petsc_options, &
|
|
divergence_correction, &
|
|
worldrank
|
|
use debug, only: &
|
|
debug_level, &
|
|
debug_SPECTRAL, &
|
|
debug_LEVELBASIC, &
|
|
debug_SPECTRALDIVERGENCE, &
|
|
debug_SPECTRALFFTW, &
|
|
debug_SPECTRALPETSC, &
|
|
debug_SPECTRALROTATION
|
|
#ifdef PETSc
|
|
use debug, only: &
|
|
PETSCDEBUG
|
|
#endif
|
|
use math
|
|
use mesh, only: &
|
|
gridGlobal, &
|
|
gridLocal, &
|
|
gridOffset, &
|
|
geomSizeGlobal
|
|
|
|
implicit none
|
|
#ifdef PETSc
|
|
external :: &
|
|
PETScOptionsClear, &
|
|
PETScOptionsInsertString, &
|
|
MPI_Abort
|
|
PetscErrorCode :: ierr
|
|
#endif
|
|
integer(pInt) :: i, j, k
|
|
integer(pInt), dimension(3) :: k_s
|
|
type(C_PTR) :: &
|
|
tensorFieldMPI, & !< field cotaining data for FFTW in real and fourier space (in place)
|
|
vectorFieldMPI, & !< field cotaining data for FFTW in real space when debugging FFTW (no in place)
|
|
scalarFieldMPI !< field cotaining data for FFTW in real space when debugging FFTW (no in place)
|
|
integer(C_INTPTR_T) :: gridFFTW(3), alloc_local, local_K, local_K_offset
|
|
integer(C_INTPTR_T), parameter :: &
|
|
scalarSize = 1_C_INTPTR_T, &
|
|
vecSize = 3_C_INTPTR_T, &
|
|
tensorSize = 9_C_INTPTR_T
|
|
|
|
mainProcess: if (worldrank == 0) then
|
|
write(6,'(/,a)') ' <<<+- DAMASK_spectral_utilities init -+>>>'
|
|
write(6,'(a)') ' $Id$'
|
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
|
#include "compilation_info.f90"
|
|
endif mainProcess
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! set debugging parameters
|
|
debugGeneral = iand(debug_level(debug_SPECTRAL),debug_LEVELBASIC) /= 0
|
|
debugDivergence = iand(debug_level(debug_SPECTRAL),debug_SPECTRALDIVERGENCE) /= 0
|
|
debugFFTW = iand(debug_level(debug_SPECTRAL),debug_SPECTRALFFTW) /= 0
|
|
debugRotation = iand(debug_level(debug_SPECTRAL),debug_SPECTRALROTATION) /= 0
|
|
debugPETSc = iand(debug_level(debug_SPECTRAL),debug_SPECTRALPETSC) /= 0
|
|
|
|
if(debugPETSc .and. worldrank == 0_pInt) write(6,'(3(/,a),/)') &
|
|
' Initializing PETSc with debug options: ', &
|
|
trim(PETScDebug), &
|
|
' add more using the PETSc_Options keyword in numerics.config '
|
|
flush(6)
|
|
call PetscOptionsClear(ierr); CHKERRQ(ierr)
|
|
if(debugPETSc) call PetscOptionsInsertString(trim(PETSCDEBUG),ierr); CHKERRQ(ierr)
|
|
call PetscOptionsInsertString(trim(petsc_defaultOptions),ierr); CHKERRQ(ierr)
|
|
call PetscOptionsInsertString(trim(petsc_options),ierr); CHKERRQ(ierr)
|
|
|
|
grid1Red = gridLocal(1)/2_pInt + 1_pInt
|
|
wgt = 1.0/real(product(gridGlobal),pReal)
|
|
|
|
if (worldrank == 0) then
|
|
write(6,'(a,3(i12 ))') ' grid a b c: ', gridGlobal
|
|
write(6,'(a,3(es12.5))') ' size x y z: ', geomSizeGlobal
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! scale dimension to calculate either uncorrected, dimension-independent, or dimension- and reso-
|
|
! lution-independent divergence
|
|
if (divergence_correction == 1_pInt) then
|
|
do j = 1_pInt, 3_pInt
|
|
if (j /= minloc(geomSizeGlobal,1) .and. j /= maxloc(geomSizeGlobal,1)) &
|
|
scaledGeomSize = geomSizeGlobal/geomSizeGlobal(j)
|
|
enddo
|
|
elseif (divergence_correction == 2_pInt) then
|
|
do j = 1_pInt, 3_pInt
|
|
if (j /= minloc(geomSizeGlobal/gridGlobal,1) .and. j /= maxloc(geomSizeGlobal/gridGlobal,1)) &
|
|
scaledGeomSize = geomSizeGlobal/geomSizeGlobal(j)*gridGlobal(j)
|
|
enddo
|
|
else
|
|
scaledGeomSize = geomSizeGlobal
|
|
endif
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! MPI allocation
|
|
gridFFTW = int(gridGlobal,C_INTPTR_T)
|
|
alloc_local = fftw_mpi_local_size_3d(gridFFTW(3), gridFFTW(2), gridFFTW(1)/2 +1, &
|
|
MPI_COMM_WORLD, local_K, local_K_offset)
|
|
|
|
tensorFieldMPI = fftw_alloc_complex(tensorSize*alloc_local)
|
|
call c_f_pointer(tensorFieldMPI, tensorField_realMPI, [3_C_INTPTR_T,3_C_INTPTR_T, &
|
|
2_C_INTPTR_T*(gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T),gridFFTW(2),local_K]) ! place a pointer for a real tensor representation
|
|
call c_f_pointer(tensorFieldMPI, tensorField_fourierMPI, [3_C_INTPTR_T,3_C_INTPTR_T, &
|
|
gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T , gridFFTW(2),local_K]) ! place a pointer for a fourier tensor representation
|
|
|
|
vectorFieldMPI = fftw_alloc_complex(vecSize*alloc_local)
|
|
call c_f_pointer(vectorFieldMPI, vectorField_realMPI, [3_C_INTPTR_T,&
|
|
2_C_INTPTR_T*(gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T),gridFFTW(2),local_K]) ! place a pointer for a real vector representation
|
|
call c_f_pointer(vectorFieldMPI, vectorField_fourierMPI,[3_C_INTPTR_T,&
|
|
gridFFTW(1)/2_C_INTPTR_T + 1_C_INTPTR_T, gridFFTW(2),local_K]) ! place a pointer for a fourier vector representation
|
|
|
|
scalarFieldMPI = fftw_alloc_complex(scalarSize*alloc_local) ! allocate data for real representation (no in place transform)
|
|
call c_f_pointer(scalarFieldMPI, scalarField_realMPI, &
|
|
[2_C_INTPTR_T*(gridFFTW(1)/2_C_INTPTR_T + 1),gridFFTW(2),local_K]) ! place a pointer for a real scalar representation
|
|
call c_f_pointer(scalarFieldMPI, scalarField_fourierMPI, &
|
|
[ gridFFTW(1)/2_C_INTPTR_T + 1 ,gridFFTW(2),local_K]) ! place a pointer for a fourier scarlar representation
|
|
allocate (xi(3,grid1Red,gridLocal(2),gridLocal(3)),source = 0.0_pReal) ! frequencies, only half the size for first dimension
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! tensor MPI fftw plans
|
|
planTensorForth = fftw_mpi_plan_many_dft_r2c(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
|
|
tensorSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
|
|
tensorField_realMPI, tensorField_fourierMPI, &! input data, output data
|
|
MPI_COMM_WORLD, fftw_planner_flag) ! use all processors, planer precision
|
|
if (.not. C_ASSOCIATED(planTensorForth)) call IO_error(810, ext_msg='planTensorForth')
|
|
planTensorBack = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
|
|
tensorSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
|
|
tensorField_fourierMPI,tensorField_realMPI, &! input data, output data
|
|
MPI_COMM_WORLD, fftw_planner_flag) ! all processors, planer precision
|
|
if (.not. C_ASSOCIATED(planTensorBack)) call IO_error(810, ext_msg='planTensorBack')
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! vector MPI fftw plans
|
|
planVectorForth = fftw_mpi_plan_many_dft_r2c(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
|
|
vecSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
|
|
vectorField_realMPI, vectorField_fourierMPI, &! input data, output data
|
|
MPI_COMM_WORLD, fftw_planner_flag) ! use all processors, planer precision
|
|
if (.not. C_ASSOCIATED(planVectorForth)) call IO_error(810, ext_msg='planVectorForth')
|
|
planVectorBack = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
|
|
vecSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, & ! no. of transforms, default iblock and oblock
|
|
vectorField_fourierMPI,vectorField_realMPI, & ! input data, output data
|
|
MPI_COMM_WORLD, fftw_planner_flag) ! all processors, planer precision
|
|
if (.not. C_ASSOCIATED(planVectorBack)) call IO_error(810, ext_msg='planVectorBack')
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! scalar MPI fftw plans
|
|
planScalarForth = fftw_mpi_plan_many_dft_r2c(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order
|
|
scalarSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, & ! no. of transforms, default iblock and oblock
|
|
scalarField_realMPI, scalarField_fourierMPI, & ! input data, output data
|
|
MPI_COMM_WORLD, fftw_planner_flag) ! use all processors, planer precision
|
|
if (.not. C_ASSOCIATED(planScalarForth)) call IO_error(810, ext_msg='planScalarForth')
|
|
planScalarBack = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], & ! dimension, logical length in each dimension in reversed order, no. of transforms
|
|
scalarSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, & ! no. of transforms, default iblock and oblock
|
|
scalarField_fourierMPI,scalarField_realMPI, & ! input data, output data
|
|
MPI_COMM_WORLD, fftw_planner_flag) ! use all processors, planer precision
|
|
if (.not. C_ASSOCIATED(planScalarBack)) call IO_error(810, ext_msg='planScalarBack')
|
|
!--------------------------------------------------------------------------------------------------
|
|
! depending on debug options, allocate more memory and create additional plans
|
|
if (debugDivergence) then
|
|
planDiv = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2) ,gridFFTW(1)],vecSize, &
|
|
FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &
|
|
vectorField_fourierMPI, vectorField_realMPI, &
|
|
MPI_COMM_WORLD, fftw_planner_flag)
|
|
if (.not. C_ASSOCIATED(planDiv)) call IO_error(810, ext_msg='planDiv')
|
|
endif
|
|
|
|
if (debugFFTW) then
|
|
planDebugForth = fftw_mpi_plan_many_dft_r2c(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], &
|
|
scalarSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &
|
|
scalarField_realMPI, scalarField_fourierMPI, &
|
|
MPI_COMM_WORLD, fftw_planner_flag)
|
|
if (.not. C_ASSOCIATED(planDebugForth)) call IO_error(810, ext_msg='planDebugForth')
|
|
planDebugBack = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], &
|
|
scalarSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &
|
|
scalarField_fourierMPI,scalarField_realMPI, &
|
|
MPI_COMM_WORLD, fftw_planner_flag)
|
|
if (.not. C_ASSOCIATED(planDebugBack)) call IO_error(810, ext_msg='planDebugBack')
|
|
endif
|
|
!--------------------------------------------------------------------------------------------------
|
|
! general initialization of FFTW (see manual on fftw.org for more details)
|
|
if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(0_pInt,ext_msg='Fortran to C') ! check for correct precision in C
|
|
call fftw_set_timelimit(fftw_timelimit) ! set timelimit for plan creation
|
|
|
|
if (debugGeneral .and. worldrank == 0_pInt) write(6,'(/,a)') ' FFTW initialized'
|
|
flush(6)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
|
|
do k = gridOffset+1_pInt, gridOffset+gridLocal(3)
|
|
k_s(3) = k - 1_pInt
|
|
if(k > gridGlobal(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - gridGlobal(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
|
|
do j = 1_pInt, gridLocal(2)
|
|
k_s(2) = j - 1_pInt
|
|
if(j > gridGlobal(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - gridGlobal(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
|
|
do i = 1_pInt, grid1Red
|
|
k_s(1) = i - 1_pInt ! symmetry, junst running from 0,1,...,N/2,N/2+1
|
|
xi(1:3,i,j,k-gridOffset) = real(k_s, pReal)/scaledGeomSize ! if divergence_correction is set, frequencies are calculated on unit length
|
|
enddo; enddo; enddo
|
|
|
|
if(memory_efficient) then ! allocate just single fourth order tensor
|
|
allocate (gamma_hat(3,3,3,3,1,1,1), source = 0.0_pReal)
|
|
else ! precalculation of gamma_hat field
|
|
allocate (gamma_hat(3,3,3,3,grid1Red,gridLocal(2),gridLocal(3)), source = 0.0_pReal)
|
|
endif
|
|
|
|
end subroutine utilities_init
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief updates references 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 a on-the-fly calculation, only the reference stiffness is updated.
|
|
!> The gamma operator is filtered depening on the filter selected in numerics.
|
|
!> Also writes out the current reference stiffness for restart.
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_updateGamma(C,saveReference)
|
|
use IO, only: &
|
|
IO_write_jobRealFile
|
|
use numerics, only: &
|
|
memory_efficient, &
|
|
worldrank
|
|
use mesh, only: &
|
|
gridOffset, &
|
|
gridLocal
|
|
use math, only: &
|
|
math_inv33
|
|
|
|
implicit none
|
|
real(pReal), intent(in), dimension(3,3,3,3) :: C !< input stiffness to store as reference stiffness
|
|
logical , intent(in) :: saveReference !< save reference stiffness to file for restart
|
|
real(pReal), dimension(3,3) :: temp33_Real, xiDyad
|
|
integer(pInt) :: &
|
|
i, j, k, &
|
|
l, m, n, o
|
|
|
|
C_ref = C
|
|
if (saveReference) then
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a)') ' writing reference stiffness to file'
|
|
flush(6)
|
|
call IO_write_jobRealFile(777,'C_ref',size(C_ref))
|
|
write (777,rec=1) C_ref
|
|
close(777)
|
|
endif
|
|
endif
|
|
|
|
if(.not. memory_efficient) then
|
|
do k = gridOffset+1_pInt, gridOffset+gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt, grid1Red
|
|
if (any([i,j,k] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
|
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
|
xiDyad(l,m) = xi(l, i,j,k-gridOffset)*xi(m, i,j,k-gridOffset)
|
|
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
|
temp33_Real(l,m) = sum(C_ref(l,1:3,m,1:3)*xiDyad)
|
|
temp33_Real = math_inv33(temp33_Real)
|
|
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, o=1_pInt:3_pInt)&
|
|
gamma_hat(l,m,n,o,i,j,k-gridOffset) = temp33_Real(l,n)*xiDyad(m,o)
|
|
endif
|
|
enddo; enddo; enddo
|
|
endif
|
|
|
|
end subroutine utilities_updateGamma
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief forward FFT of data in field_real to field_fourier with highest freqs. removed
|
|
!> @details Does an unweighted FFT transform from real to complex.
|
|
!> In case of debugging the FFT, also one component of the tensor (specified by row and column)
|
|
!> is independetly transformed complex to complex and compared to the whole tensor transform
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_FFTtensorForward()
|
|
use math
|
|
use numerics, only: &
|
|
worldrank
|
|
use mesh, only: &
|
|
gridLocal
|
|
|
|
implicit none
|
|
integer(pInt) :: row, column ! if debug FFTW, compare 3D array field of row and column
|
|
real(pReal), dimension(2) :: myRand, maxScalarField ! random numbers
|
|
integer(pInt) :: i, j, k
|
|
PetscErrorCode :: ierr
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! copy one component of the stress field to to a single FT and check for mismatch
|
|
if (debugFFTW) then
|
|
if (worldrank == 0_pInt) then
|
|
call random_number(myRand) ! two numbers: 0 <= x < 1
|
|
row = nint(myRand(1)*2_pReal + 1_pReal,pInt)
|
|
column = nint(myRand(2)*2_pReal + 1_pReal,pInt)
|
|
endif
|
|
call MPI_Bcast(row ,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
|
|
call MPI_Bcast(column,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
|
|
scalarField_realMPI = 0.0_pReal
|
|
scalarField_realMPI(1:gridLocal(1),1:gridLocal(2),1:gridLocal(3)) = &
|
|
tensorField_realMPI(row,column,1:gridLocal(1),1:gridLocal(2),1:gridLocal(3)) ! store the selected component
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! doing the FFT
|
|
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_realMPI,tensorField_fourierMPI)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! comparing 1 and 3x3 FT results
|
|
if (debugFFTW) then
|
|
call fftw_mpi_execute_dft_r2c(planDebugForth,scalarField_realMPI,scalarField_fourierMPI)
|
|
where(abs(scalarField_fourierMPI(1:grid1Red,1:gridLocal(2),1:gridLocal(3))) > tiny(1.0_pReal)) ! avoid division by zero
|
|
scalarField_fourierMPI(1:grid1Red,1:gridLocal(2),1:gridLocal(3)) = &
|
|
(scalarField_fourierMPI(1:grid1Red,1:gridLocal(2),1:gridLocal(3))-&
|
|
tensorField_fourierMPI(row,column,1:grid1Red,1:gridLocal(2),1:gridLocal(3)))/&
|
|
scalarField_fourierMPI(1:grid1Red,1:gridLocal(2),1:gridLocal(3))
|
|
else where
|
|
scalarField_realMPI = cmplx(0.0,0.0,pReal)
|
|
end where
|
|
maxScalarField(1) = maxval(real (scalarField_fourierMPI(1:grid1Red,1:gridLocal(2), &
|
|
1:gridLocal(3))))
|
|
maxScalarField(2) = maxval(aimag(scalarField_fourierMPI(1:grid1Red,1:gridLocal(2), &
|
|
1:gridLocal(3))))
|
|
call MPI_reduce(MPI_IN_PLACE,maxScalarField,2,MPI_DOUBLE,MPI_MAX,0,PETSC_COMM_WORLD,ierr)
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a,i1,1x,i1,a)') ' .. checking FT results of compontent ', row, column, ' ..'
|
|
write(6,'(/,a,2(es11.4,1x))') ' max FT relative error = ',& ! print real and imaginary part seperately
|
|
maxScalarField(1),maxScalarField(2)
|
|
flush(6)
|
|
endif
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! applying filter
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt,grid1Red
|
|
tensorField_fourierMPI(1:3,1:3,i,j,k) = utilities_getFilter(xi(1:3,i,j,k))* &
|
|
tensorField_fourierMPI(1:3,1:3,i,j,k)
|
|
enddo; enddo; enddo
|
|
|
|
end subroutine utilities_FFTtensorForward
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief backward FFT of data in field_fourier to field_real
|
|
!> @details Does an inverse FFT transform from complex to real
|
|
!> In case of debugging the FFT, also one component of the tensor (specified by row and column)
|
|
!> is independetly transformed complex to complex and compared to the whole tensor transform
|
|
!> results is weighted by number of points stored in wgt
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_FFTtensorBackward()
|
|
use math
|
|
use numerics, only: &
|
|
worldrank
|
|
use mesh, only: &
|
|
gridLocal
|
|
|
|
implicit none
|
|
integer(pInt) :: row, column !< if debug FFTW, compare 3D array field of row and column
|
|
real(pReal), dimension(2) :: myRand
|
|
real(pReal) :: maxScalarField
|
|
PetscErrorCode :: ierr
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! unpack FFT data for conj complex symmetric part. This data is not transformed when using c2r
|
|
if (debugFFTW) then
|
|
if (worldrank == 0_pInt) then
|
|
call random_number(myRand) ! two numbers: 0 <= x < 1
|
|
row = nint(myRand(1)*2_pReal + 1_pReal,pInt)
|
|
column = nint(myRand(2)*2_pReal + 1_pReal,pInt)
|
|
endif
|
|
call MPI_Bcast(row ,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
|
|
call MPI_Bcast(column,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
|
|
scalarField_fourierMPI(1:grid1Red,1:gridLocal(2),1:gridLocal(3)) = &
|
|
tensorField_fourierMPI(row,column,1:grid1Red,1:gridLocal(2),1:gridLocal(3))
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! doing the iFFT
|
|
call fftw_mpi_execute_dft_c2r(planTensorBack,tensorField_fourierMPI,tensorField_realMPI) ! back transform of fluct deformation gradient
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! comparing 1 and 3x3 inverse FT results
|
|
if (debugFFTW) then
|
|
call fftw_mpi_execute_dft_c2r(planDebugBack,scalarField_fourierMPI,scalarField_realMPI)
|
|
where(abs(real(scalarField_realMPI,pReal)) > tiny(1.0_pReal)) ! avoid division by zero
|
|
scalarField_realMPI(1:gridLocal(1),1:gridLocal(2),1:gridLocal(3)) = &
|
|
(scalarField_realMPI(1:gridLocal(1),1:gridLocal(2),1:gridLocal(3)) &
|
|
- tensorField_realMPI (row,column,1:gridLocal(1),1:gridLocal(2),1:gridLocal(3)))/ &
|
|
scalarField_realMPI(1:gridLocal(1),1:gridLocal(2),1:gridLocal(3))
|
|
else where
|
|
scalarField_realMPI = cmplx(0.0,0.0,pReal)
|
|
end where
|
|
maxScalarField = maxval(real (scalarField_realMPI(1:gridLocal(1),1:gridLocal(2),1:gridLocal(3))))
|
|
call MPI_reduce(MPI_IN_PLACE,maxScalarField,1,MPI_DOUBLE,MPI_MAX,0,PETSC_COMM_WORLD,ierr)
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a,i1,1x,i1,a)') ' ... checking iFT results of compontent ', row, column, ' ..'
|
|
write(6,'(/,a,es11.4)') ' max iFT relative error = ', maxScalarField
|
|
flush(6)
|
|
endif
|
|
endif
|
|
|
|
tensorField_realMPI = tensorField_realMPI * wgt ! normalize the result by number of elements
|
|
|
|
end subroutine utilities_FFTtensorBackward
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief forward FFT of data in field_real to field_fourier with highest freqs. removed
|
|
!> @details Does an unweighted FFT transform from real to complex.
|
|
!> In case of debugging the FFT, also one component of the scalar
|
|
!> is independetly transformed complex to complex and compared to the whole scalar transform
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_FFTscalarForward()
|
|
use math
|
|
use mesh, only: &
|
|
gridLocal
|
|
|
|
integer(pInt) :: i, j, k
|
|
|
|
! doing the scalar FFT
|
|
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_realMPI,scalarField_fourierMPI)
|
|
|
|
! applying filter
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt,grid1Red
|
|
scalarField_fourierMPI(i,j,k) = utilities_getFilter(xi(1:3,i,j,k))* &
|
|
scalarField_fourierMPI(i,j,k)
|
|
enddo; enddo; enddo
|
|
|
|
end subroutine utilities_FFTscalarForward
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief backward FFT of data in field_fourier to field_real
|
|
!> @details Does an inverse FFT transform from complex to real
|
|
!> In case of debugging the FFT, also one component of the scalar
|
|
!> is independetly transformed complex to complex and compared to the whole scalar transform
|
|
!> results is weighted by number of points stored in wgt
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_FFTscalarBackward()
|
|
use math
|
|
|
|
! doing the scalar iFFT
|
|
call fftw_mpi_execute_dft_c2r(planScalarBack,scalarField_fourierMPI,scalarField_realMPI)
|
|
|
|
scalarField_realMPI = scalarField_realMPI * wgt ! normalize the result by number of elements
|
|
|
|
end subroutine utilities_FFTscalarBackward
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief forward FFT of data in field_real to field_fourier with highest freqs. removed
|
|
!> @details Does an unweighted FFT transform from real to complex.
|
|
!> In case of debugging the FFT, also one component of the vector
|
|
!> is independetly transformed complex to complex and compared to the whole vector transform
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_FFTvectorForward()
|
|
use math
|
|
use mesh, only: &
|
|
gridLocal
|
|
|
|
integer(pInt) :: i, j, k
|
|
|
|
! doing the vecotr FFT
|
|
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_realMPI,vectorField_fourierMPI)
|
|
|
|
! applying filter
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt,grid1Red
|
|
vectorField_fourierMPI(1:3,i,j,k) = utilities_getFilter(xi(1:3,i,j,k))* &
|
|
vectorField_fourierMPI(1:3,i,j,k)
|
|
enddo; enddo; enddo
|
|
|
|
end subroutine utilities_FFTvectorForward
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief backward FFT of data in field_fourier to field_real
|
|
!> @details Does an inverse FFT transform from complex to real
|
|
!> In case of debugging the FFT, also one component of the vector
|
|
!> is independetly transformed complex to complex and compared to the whole vector transform
|
|
!> results is weighted by number of points stored in wgt
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_FFTvectorBackward()
|
|
use math
|
|
|
|
! doing the vector iFFT
|
|
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourierMPI,vectorField_realMPI)
|
|
|
|
vectorField_realMPI = vectorField_realMPI * wgt ! normalize the result by number of elements
|
|
|
|
end subroutine utilities_FFTvectorBackward
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief doing convolution with inverse laplace kernel
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_inverseLaplace()
|
|
use math, only: &
|
|
math_inv33, &
|
|
PI
|
|
use numerics, only: &
|
|
worldrank
|
|
use mesh, only: &
|
|
gridLocal, &
|
|
gridOffset, &
|
|
geomSizeGlobal
|
|
|
|
implicit none
|
|
integer(pInt) :: i, j, k
|
|
real(pReal), dimension(3) :: k_s
|
|
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a)') ' ... doing inverse laplace .................................................'
|
|
flush(6)
|
|
endif
|
|
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt, grid1Red
|
|
k_s = xi(1:3,i,j,k)*scaledGeomSize
|
|
if (any(k_s /= 0_pInt)) tensorField_fourierMPI(1:3,1:3,i,j,k-gridOffset) = &
|
|
tensorField_fourierMPI(1:3,1:3,i,j,k-gridOffset)/ &
|
|
cmplx(-sum((2.0_pReal*PI*k_s/geomSizeGlobal)* &
|
|
(2.0_pReal*PI*k_s/geomSizeGlobal)),0.0_pReal,pReal)
|
|
enddo; enddo; enddo
|
|
|
|
if (gridOffset == 0_pInt) &
|
|
tensorField_fourierMPI(1:3,1:3,1,1,1) = cmplx(0.0_pReal,0.0_pReal,pReal)
|
|
|
|
end subroutine utilities_inverseLaplace
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief doing convolution gamma_hat * field_real, ensuring that average value = fieldAim
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_fourierGammaConvolution(fieldAim)
|
|
use numerics, only: &
|
|
memory_efficient
|
|
use math, only: &
|
|
math_inv33
|
|
use numerics, only: &
|
|
worldrank
|
|
use mesh, only: &
|
|
gridLocal, &
|
|
gridOffset
|
|
|
|
implicit none
|
|
real(pReal), intent(in), dimension(3,3) :: fieldAim !< desired average value of the field after convolution
|
|
real(pReal), dimension(3,3) :: xiDyad, temp33_Real
|
|
complex(pReal), dimension(3,3) :: temp33_complex
|
|
|
|
integer(pInt) :: &
|
|
i, j, k, &
|
|
l, m, n, o
|
|
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a)') ' ... doing gamma convolution ................................................'
|
|
flush(6)
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! do the actual spectral method calculation (mechanical equilibrium)
|
|
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2) ;do i = 1_pInt, grid1Red
|
|
if(any([i,j,k+gridOffset] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
|
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
|
xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k)
|
|
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
|
temp33_Real(l,m) = sum(C_ref(l,1:3,m,1:3)*xiDyad)
|
|
temp33_Real = math_inv33(temp33_Real)
|
|
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, o=1_pInt:3_pInt)&
|
|
gamma_hat(l,m,n,o, 1,1,1) = temp33_Real(l,n)*xiDyad(m,o)
|
|
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
|
temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3, 1,1,1) * &
|
|
tensorField_fourierMPI(1:3,1:3,i,j,k))
|
|
tensorField_fourierMPI(1:3,1:3,i,j,k) = temp33_Complex
|
|
endif
|
|
enddo; enddo; enddo
|
|
else ! use precalculated gamma-operator
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt,grid1Red
|
|
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
|
temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k) * &
|
|
tensorField_fourierMPI(1:3,1:3,i,j,k))
|
|
tensorField_fourierMPI(1:3,1:3,i,j,k) = temp33_Complex
|
|
enddo; enddo; enddo
|
|
endif
|
|
|
|
if (gridOffset == 0_pInt) &
|
|
tensorField_fourierMPI(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
|
|
|
end subroutine utilities_fourierGammaConvolution
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief doing convolution DamageGreenOp_hat * field_real
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT)
|
|
|
|
use numerics, only: &
|
|
memory_efficient
|
|
use math, only: &
|
|
math_mul33x3, &
|
|
PI
|
|
use numerics, only: &
|
|
worldrank
|
|
use mesh, only: &
|
|
gridLocal, &
|
|
geomSizeGlobal
|
|
|
|
implicit none
|
|
real(pReal), dimension(3,3), intent(in) :: D_ref !< desired average value of the field after convolution
|
|
real(pReal), intent(in) :: mobility_ref, deltaT !< desired average value of the field after convolution
|
|
real(pReal), dimension(3) :: k_s
|
|
real(pReal) :: GreenOp_hat
|
|
integer(pInt) :: i, j, k
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! do the actual spectral method calculation
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2) ;do i = 1_pInt, grid1Red
|
|
k_s = xi(1:3,i,j,k)*scaledGeomSize
|
|
GreenOp_hat = 1.0_pReal/ &
|
|
(mobility_ref + deltaT*sum((2.0_pReal*PI*k_s/geomSizeGlobal)* &
|
|
math_mul33x3(D_ref,(2.0_pReal*PI*k_s/geomSizeGlobal))))!< GreenOp_hat = iK^{T} * D_ref * iK, K is frequency
|
|
scalarField_fourierMPI(i,j,k) = scalarField_fourierMPI(i,j,k)*GreenOp_hat
|
|
enddo; enddo; enddo
|
|
|
|
end subroutine utilities_fourierGreenConvolution
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate root mean square of divergence of field_fourier
|
|
!--------------------------------------------------------------------------------------------------
|
|
real(pReal) function utilities_divergenceRMS()
|
|
use math
|
|
use numerics, only: &
|
|
worldrank
|
|
use mesh, only: &
|
|
gridLocal, &
|
|
gridGlobal
|
|
|
|
implicit none
|
|
integer(pInt) :: i, j, k
|
|
real(pReal) :: &
|
|
err_real_div_RMS, & !< RMS of divergence in real space
|
|
err_div_max, & !< maximum value of divergence in Fourier space
|
|
err_real_div_max !< maximum value of divergence in real space
|
|
complex(pReal), dimension(3) :: temp3_complex
|
|
PetscErrorCode :: ierr
|
|
|
|
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a)') ' ... calculating divergence ................................................'
|
|
flush(6)
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculating RMS divergence criterion in Fourier space
|
|
utilities_divergenceRMS = 0.0_pReal
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2)
|
|
do i = 2_pInt, grid1Red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice.
|
|
utilities_divergenceRMS = utilities_divergenceRMS &
|
|
+ 2.0_pReal*(sum (real(math_mul33x3_complex(tensorField_fourierMPI(1:3,1:3,i,j,k),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again
|
|
xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal)& ! --> sum squared L_2 norm of vector
|
|
+sum(aimag(math_mul33x3_complex(tensorField_fourierMPI(1:3,1:3,i,j,k),&
|
|
xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal))
|
|
enddo
|
|
utilities_divergenceRMS = utilities_divergenceRMS & ! these two layers (DC and Nyquist) do not have a conjugate complex counterpart (if grid(1) /= 1)
|
|
+ sum( real(math_mul33x3_complex(tensorField_fourierMPI(1:3,1:3,1 ,j,k), &
|
|
xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal) &
|
|
+ sum(aimag(math_mul33x3_complex(tensorField_fourierMPI(1:3,1:3,1 ,j,k), &
|
|
xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal) &
|
|
+ sum( real(math_mul33x3_complex(tensorField_fourierMPI(1:3,1:3,grid1Red,j,k), &
|
|
xi(1:3,grid1Red,j,k))*TWOPIIMG)**2.0_pReal) &
|
|
+ sum(aimag(math_mul33x3_complex(tensorField_fourierMPI(1:3,1:3,grid1Red,j,k), &
|
|
xi(1:3,grid1Red,j,k))*TWOPIIMG)**2.0_pReal)
|
|
enddo; enddo
|
|
if(gridGlobal(1) == 1_pInt) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
|
|
call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
|
|
utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt ! RMS in real space calculated with Parsevals theorem from Fourier space
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculate additional divergence criteria and report
|
|
if (debugDivergence) then ! calculate divergence again
|
|
err_div_max = 0.0_pReal
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt, grid1Red
|
|
temp3_Complex = math_mul33x3_complex(tensorField_fourierMPI(1:3,1:3,i,j,k)*wgt,& ! weighting P_fourier
|
|
xi(1:3,i,j,k))*TWOPIIMG
|
|
err_div_max = max(err_div_max,sum(abs(temp3_Complex)**2.0_pReal))
|
|
vectorField_fourierMPI(1:3,i,j,k) = temp3_Complex ! need divergence NOT squared
|
|
enddo; enddo; enddo
|
|
|
|
call fftw_mpi_execute_dft_c2r(planDiv,vectorField_fourierMPI,vectorField_realMPI) ! already weighted
|
|
|
|
err_real_div_RMS = sum(vectorField_realMPI**2.0_pReal)
|
|
call MPI_reduce(MPI_IN_PLACE,err_real_div_RMS,1,MPI_DOUBLE,MPI_SUM,0,PETSC_COMM_WORLD,ierr)
|
|
err_real_div_RMS = sqrt(wgt*err_real_div_RMS) ! RMS in real space
|
|
|
|
err_real_div_max = maxval(sum(vectorField_realMPI**2.0_pReal,dim=4)) ! max in real space
|
|
call MPI_reduce(MPI_IN_PLACE,err_real_div_max,1,MPI_DOUBLE,MPI_MAX,0,PETSC_COMM_WORLD,ierr)
|
|
err_real_div_max = sqrt(err_real_div_max)
|
|
|
|
call MPI_reduce(MPI_IN_PLACE,err_div_max,1,MPI_DOUBLE,MPI_MAX,0,PETSC_COMM_WORLD,ierr)
|
|
err_div_max = sqrt( err_div_max) ! max in Fourier space
|
|
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,1x,a,es11.4)') 'error divergence FT RMS = ',utilities_divergenceRMS
|
|
write(6,'(1x,a,es11.4)') 'error divergence Real RMS = ',err_real_div_RMS
|
|
write(6,'(1x,a,es11.4)') 'error divergence FT max = ',err_div_max
|
|
write(6,'(1x,a,es11.4)') 'error divergence Real max = ',err_real_div_max
|
|
flush(6)
|
|
endif
|
|
endif
|
|
|
|
end function utilities_divergenceRMS
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate max of curl of field_fourier
|
|
!--------------------------------------------------------------------------------------------------
|
|
real(pReal) function utilities_curlRMS()
|
|
use math
|
|
use numerics, only: &
|
|
worldrank
|
|
use mesh, only: &
|
|
gridLocal, &
|
|
gridGlobal
|
|
|
|
implicit none
|
|
integer(pInt) :: i, j, k, l
|
|
complex(pReal), dimension(3,3) :: curl_fourier
|
|
PetscErrorCode :: ierr
|
|
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a)') ' ... calculating curl ......................................................'
|
|
flush(6)
|
|
endif
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculating max curl criterion in Fourier space
|
|
utilities_curlRMS = 0.0_pReal
|
|
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2);
|
|
do i = 2_pInt, grid1Red - 1_pInt
|
|
do l = 1_pInt, 3_pInt
|
|
curl_fourier(l,1) = (+tensorField_fourierMPI(l,3,i,j,k)*xi(2,i,j,k)&
|
|
-tensorField_fourierMPI(l,2,i,j,k)*xi(3,i,j,k))*TWOPIIMG
|
|
curl_fourier(l,2) = (+tensorField_fourierMPI(l,1,i,j,k)*xi(3,i,j,k)&
|
|
-tensorField_fourierMPI(l,3,i,j,k)*xi(1,i,j,k))*TWOPIIMG
|
|
curl_fourier(l,3) = (+tensorField_fourierMPI(l,2,i,j,k)*xi(1,i,j,k)&
|
|
-tensorField_fourierMPI(l,1,i,j,k)*xi(2,i,j,k))*TWOPIIMG
|
|
enddo
|
|
utilities_curlRMS = utilities_curlRMS + &
|
|
2.0_pReal*sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal)
|
|
enddo
|
|
do l = 1_pInt, 3_pInt
|
|
curl_fourier = (+tensorField_fourierMPI(l,3,1,j,k)*xi(2,1,j,k)&
|
|
-tensorField_fourierMPI(l,2,1,j,k)*xi(3,1,j,k))*TWOPIIMG
|
|
curl_fourier = (+tensorField_fourierMPI(l,1,1,j,k)*xi(3,1,j,k)&
|
|
-tensorField_fourierMPI(l,3,1,j,k)*xi(1,1,j,k))*TWOPIIMG
|
|
curl_fourier = (+tensorField_fourierMPI(l,2,1,j,k)*xi(1,1,j,k)&
|
|
-tensorField_fourierMPI(l,1,1,j,k)*xi(2,1,j,k))*TWOPIIMG
|
|
enddo
|
|
utilities_curlRMS = utilities_curlRMS + &
|
|
2.0_pReal*sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal)
|
|
do l = 1_pInt, 3_pInt
|
|
curl_fourier = (+tensorField_fourierMPI(l,3,grid1Red,j,k)*xi(2,grid1Red,j,k)&
|
|
-tensorField_fourierMPI(l,2,grid1Red,j,k)*xi(3,grid1Red,j,k))*TWOPIIMG
|
|
curl_fourier = (+tensorField_fourierMPI(l,1,grid1Red,j,k)*xi(3,grid1Red,j,k)&
|
|
-tensorField_fourierMPI(l,3,grid1Red,j,k)*xi(1,grid1Red,j,k))*TWOPIIMG
|
|
curl_fourier = (+tensorField_fourierMPI(l,2,grid1Red,j,k)*xi(1,grid1Red,j,k)&
|
|
-tensorField_fourierMPI(l,1,grid1Red,j,k)*xi(2,grid1Red,j,k))*TWOPIIMG
|
|
enddo
|
|
utilities_curlRMS = utilities_curlRMS + &
|
|
2.0_pReal*sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal)
|
|
enddo; enddo
|
|
call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
|
|
utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
|
|
if(gridGlobal(1) == 1_pInt) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
|
|
|
|
end function utilities_curlRMS
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculates mask compliance tensor used to adjust F to fullfill stress BC
|
|
!--------------------------------------------------------------------------------------------------
|
|
function utilities_maskedCompliance(rot_BC,mask_stress,C)
|
|
use IO, only: &
|
|
IO_error
|
|
use numerics, only: &
|
|
worldrank
|
|
use math, only: &
|
|
math_Plain3333to99, &
|
|
math_plain99to3333, &
|
|
math_rotate_forward3333, &
|
|
math_rotate_forward33, &
|
|
math_invert
|
|
|
|
implicit none
|
|
real(pReal), dimension(3,3,3,3) :: utilities_maskedCompliance !< masked compliance
|
|
real(pReal), intent(in) , dimension(3,3,3,3) :: C !< current average stiffness
|
|
real(pReal), intent(in) , dimension(3,3) :: rot_BC !< rotation of load frame
|
|
logical, intent(in), dimension(3,3) :: mask_stress !< mask of stress BC
|
|
integer(pInt) :: j, k, m, n
|
|
logical, dimension(9) :: mask_stressVector
|
|
real(pReal), dimension(9,9) :: temp99_Real
|
|
integer(pInt) :: size_reduced = 0_pInt
|
|
real(pReal), dimension(:,:), allocatable :: &
|
|
s_reduced, & !< reduced compliance matrix (depending on number of stress BC)
|
|
c_reduced, & !< reduced stiffness (depending on number of stress BC)
|
|
sTimesC !< temp variable to check inversion
|
|
logical :: errmatinv
|
|
character(len=1024):: formatString
|
|
|
|
mask_stressVector = reshape(transpose(mask_stress), [9])
|
|
size_reduced = int(count(mask_stressVector), pInt)
|
|
if(size_reduced > 0_pInt )then
|
|
allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal)
|
|
allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal)
|
|
allocate (sTimesC(size_reduced,size_reduced), source =0.0_pReal)
|
|
|
|
temp99_Real = math_Plain3333to99(math_rotate_forward3333(C,rot_BC))
|
|
|
|
if(debugGeneral .and. worldrank == 0_pInt) then
|
|
write(6,'(/,a)') ' ... updating masked compliance ............................................'
|
|
write(6,'(/,a,/,9(9(2x,f12.7,1x)/))',advance='no') ' Stiffness C (load) / GPa =',&
|
|
transpose(temp99_Real)/1.e9_pReal
|
|
flush(6)
|
|
endif
|
|
k = 0_pInt ! calculate reduced stiffness
|
|
do n = 1_pInt,9_pInt
|
|
if(mask_stressVector(n)) then
|
|
k = k + 1_pInt
|
|
j = 0_pInt
|
|
do m = 1_pInt,9_pInt
|
|
if(mask_stressVector(m)) then
|
|
j = j + 1_pInt
|
|
c_reduced(k,j) = temp99_Real(n,m)
|
|
endif; enddo; endif; enddo
|
|
call math_invert(size_reduced, c_reduced, s_reduced, errmatinv) ! invert reduced stiffness
|
|
if(errmatinv) call IO_error(error_ID=400_pInt,ext_msg='utilities_maskedCompliance')
|
|
temp99_Real = 0.0_pReal ! fill up compliance with zeros
|
|
k = 0_pInt
|
|
do n = 1_pInt,9_pInt
|
|
if(mask_stressVector(n)) then
|
|
k = k + 1_pInt
|
|
j = 0_pInt
|
|
do m = 1_pInt,9_pInt
|
|
if(mask_stressVector(m)) then
|
|
j = j + 1_pInt
|
|
temp99_Real(n,m) = s_reduced(k,j)
|
|
endif; enddo; endif; enddo
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! check if inversion was successful
|
|
sTimesC = matmul(c_reduced,s_reduced)
|
|
do m=1_pInt, size_reduced
|
|
do n=1_pInt, size_reduced
|
|
if(m==n .and. abs(sTimesC(m,n)) > (1.0_pReal + 10.0e-12_pReal)) errmatinv = .true. ! diagonal elements of S*C should be 1
|
|
if(m/=n .and. abs(sTimesC(m,n)) > (0.0_pReal + 10.0e-12_pReal)) errmatinv = .true. ! off diagonal elements of S*C should be 0
|
|
enddo
|
|
enddo
|
|
if((debugGeneral .or. errmatinv) .and. (worldrank == 0_pInt)) then ! report
|
|
write(formatString, '(I16.16)') size_reduced
|
|
formatString = '(/,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
|
|
write(6,trim(formatString),advance='no') ' C * S (load) ', &
|
|
transpose(matmul(c_reduced,s_reduced))
|
|
write(6,trim(formatString),advance='no') ' S (load) ', transpose(s_reduced)
|
|
endif
|
|
if(errmatinv) call IO_error(error_ID=400_pInt,ext_msg='utilities_maskedCompliance')
|
|
deallocate(c_reduced)
|
|
deallocate(s_reduced)
|
|
deallocate(sTimesC)
|
|
else
|
|
temp99_real = 0.0_pReal
|
|
endif
|
|
if(debugGeneral .and. worldrank == 0_pInt) & ! report
|
|
write(6,'(/,a,/,9(9(2x,f12.7,1x)/),/)',advance='no') ' Masked Compliance (load) * GPa =', &
|
|
transpose(temp99_Real*1.e9_pReal)
|
|
flush(6)
|
|
utilities_maskedCompliance = math_Plain99to3333(temp99_Real)
|
|
|
|
end function utilities_maskedCompliance
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate scalar gradient in fourier field
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_fourierScalarGradient()
|
|
use math, only: &
|
|
PI
|
|
use mesh, only: &
|
|
gridLocal, &
|
|
geomSizeGlobal
|
|
integer(pInt) :: i, j, k
|
|
|
|
vectorField_fourierMPI = cmplx(0.0_pReal,0.0_pReal,pReal)
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt,grid1Red
|
|
vectorField_fourierMPI(1:3,i,j,k) = scalarField_fourierMPI(i,j,k)* &
|
|
cmplx(0.0_pReal,2.0_pReal*PI*xi(1:3,i,j,k)* &
|
|
scaledGeomSize/geomSizeGlobal,pReal)
|
|
enddo; enddo; enddo
|
|
end subroutine utilities_fourierScalarGradient
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate vector divergence in fourier field
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_fourierVectorDivergence()
|
|
use math, only: &
|
|
PI
|
|
use mesh, only: &
|
|
gridLocal, &
|
|
geomSizeGlobal
|
|
integer(pInt) :: i, j, k, m
|
|
|
|
scalarField_fourierMPI = cmplx(0.0_pReal,0.0_pReal,pReal)
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt,grid1Red
|
|
do m = 1_pInt, 3_pInt
|
|
scalarField_fourierMPI(i,j,k) = &
|
|
scalarField_fourierMPI(i,j,k) + &
|
|
vectorField_fourierMPI(m,i,j,k)* &
|
|
cmplx(0.0_pReal,2.0_pReal*PI*xi(m,i,j,k)*scaledGeomSize(m)/geomSizeGlobal(m),pReal)
|
|
enddo
|
|
enddo; enddo; enddo
|
|
end subroutine utilities_fourierVectorDivergence
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculates constitutive response
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_constitutiveResponse(F_lastInc,F,timeinc,&
|
|
P,C_volAvg,C_minmaxAvg,P_av,forwardData,rotation_BC)
|
|
use debug, only: &
|
|
debug_reset, &
|
|
debug_info
|
|
use numerics, only: &
|
|
worldrank
|
|
use math, only: &
|
|
math_transpose33, &
|
|
math_rotate_forward33, &
|
|
math_det33
|
|
use mesh, only: &
|
|
gridLocal
|
|
use FEsolving, only: &
|
|
restartWrite
|
|
use CPFEM, only: &
|
|
CPFEM_general, &
|
|
CPFEM_COLLECT, &
|
|
CPFEM_CALCRESULTS, &
|
|
CPFEM_AGERESULTS
|
|
use homogenization, only: &
|
|
materialpoint_F0, &
|
|
materialpoint_F, &
|
|
materialpoint_P, &
|
|
materialpoint_dPdF
|
|
|
|
implicit none
|
|
real(pReal), intent(in), dimension(3,3,gridLocal(1),gridLocal(2),gridLocal(3)) :: &
|
|
F_lastInc, & !< target deformation gradient
|
|
F !< previous deformation gradient
|
|
real(pReal), intent(in) :: timeinc !< loading time
|
|
logical, intent(in) :: forwardData !< age results
|
|
real(pReal), intent(in), dimension(3,3) :: rotation_BC !< rotation of load frame
|
|
|
|
real(pReal),intent(out), dimension(3,3,3,3) :: C_volAvg, C_minmaxAvg !< average stiffness
|
|
real(pReal),intent(out), dimension(3,3) :: P_av !< average PK stress
|
|
real(pReal),intent(out), dimension(3,3,gridLocal(1),gridLocal(2),gridLocal(3)) :: P !< PK stress
|
|
|
|
integer(pInt) :: &
|
|
calcMode, & !< CPFEM mode for calculation
|
|
j,k
|
|
real(pReal), dimension(3,3,3,3) :: max_dPdF, min_dPdF
|
|
real(pReal) :: max_dPdF_norm, min_dPdF_norm, defgradDetMin, defgradDetMax, defgradDet
|
|
PetscErrorCode :: ierr
|
|
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a)') ' ... evaluating constitutive response ......................................'
|
|
flush(6)
|
|
endif
|
|
calcMode = CPFEM_CALCRESULTS
|
|
|
|
if (forwardData) then ! aging results
|
|
calcMode = ior(calcMode, CPFEM_AGERESULTS)
|
|
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(gridLocal)])
|
|
endif
|
|
if (cutBack) then ! restore saved variables
|
|
calcMode = iand(calcMode, not(CPFEM_AGERESULTS))
|
|
endif
|
|
|
|
call CPFEM_general(CPFEM_COLLECT,F_lastInc(1:3,1:3,1,1,1),F(1:3,1:3,1,1,1), &
|
|
timeinc,1_pInt,1_pInt)
|
|
|
|
materialpoint_F = reshape(F,[3,3,1,product(gridLocal)])
|
|
call debug_reset()
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! calculate bounds of det(F) and report
|
|
if(debugGeneral) then
|
|
defgradDetMax = -huge(1.0_pReal)
|
|
defgradDetMin = +huge(1.0_pReal)
|
|
do j = 1_pInt, product(gridLocal)
|
|
defgradDet = math_det33(materialpoint_F(1:3,1:3,1,j))
|
|
defgradDetMax = max(defgradDetMax,defgradDet)
|
|
defgradDetMin = min(defgradDetMin,defgradDet)
|
|
end do
|
|
call MPI_reduce(MPI_IN_PLACE,defgradDetMax,1,MPI_DOUBLE,MPI_MAX,0,PETSC_COMM_WORLD,ierr)
|
|
call MPI_reduce(MPI_IN_PLACE,defgradDetMin,1,MPI_DOUBLE,MPI_MIN,0,PETSC_COMM_WORLD,ierr)
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(a,1x,es11.4)') ' max determinant of deformation =', defgradDetMax
|
|
write(6,'(a,1x,es11.4)') ' min determinant of deformation =', defgradDetMin
|
|
flush(6)
|
|
endif
|
|
endif
|
|
|
|
call CPFEM_general(calcMode,F_lastInc(1:3,1:3,1,1,1), F(1:3,1:3,1,1,1), & ! first call calculates everything
|
|
timeinc,1_pInt,1_pInt)
|
|
|
|
max_dPdF = 0.0_pReal
|
|
max_dPdF_norm = 0.0_pReal
|
|
min_dPdF = huge(1.0_pReal)
|
|
min_dPdF_norm = huge(1.0_pReal)
|
|
do k = 1_pInt, product(gridLocal)
|
|
if (max_dPdF_norm < sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal)) then
|
|
max_dPdF = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)
|
|
max_dPdF_norm = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal)
|
|
endif
|
|
if (min_dPdF_norm > sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal)) then
|
|
min_dPdF = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)
|
|
min_dPdF_norm = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,k)**2.0_pReal)
|
|
endif
|
|
end do
|
|
call MPI_Allreduce(MPI_IN_PLACE,max_dPdF,81,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
|
|
call MPI_Allreduce(MPI_IN_PLACE,min_dPdF,81,MPI_DOUBLE,MPI_MIN,PETSC_COMM_WORLD,ierr)
|
|
C_minmaxAvg = 0.5_pReal*(max_dPdF + min_dPdF)
|
|
|
|
C_volAvg = sum(sum(materialpoint_dPdF,dim=6),dim=5) * wgt
|
|
call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
|
|
|
|
call debug_info()
|
|
|
|
restartWrite = .false. ! reset restartWrite status
|
|
cutBack = .false. ! reset cutBack status
|
|
|
|
P = reshape(materialpoint_P, [3,3,gridLocal(1),gridLocal(2),gridLocal(3)])
|
|
P_av = sum(sum(sum(P,dim=5),dim=4),dim=3) * wgt ! average of P
|
|
call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
|
|
if (debugRotation .and. worldrank == 0_pInt) &
|
|
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress (lab) / MPa =',&
|
|
math_transpose33(P_av)*1.e-6_pReal
|
|
P_av = math_rotate_forward33(P_av,rotation_BC)
|
|
if (worldrank == 0_pInt) then
|
|
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress / MPa =',&
|
|
math_transpose33(P_av)*1.e-6_pReal
|
|
flush(6)
|
|
endif
|
|
|
|
end subroutine utilities_constitutiveResponse
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculates forward rate, either guessing or just add delta/timeinc
|
|
!--------------------------------------------------------------------------------------------------
|
|
pure function utilities_calculateRate(avRate,timeinc_old,guess,field_lastInc,field)
|
|
use mesh, only: &
|
|
gridLocal
|
|
|
|
implicit none
|
|
real(pReal), intent(in), dimension(3,3) :: avRate !< homogeneous addon
|
|
real(pReal), intent(in) :: &
|
|
timeinc_old !< timeinc of last step
|
|
logical, intent(in) :: &
|
|
guess !< guess along former trajectory
|
|
real(pReal), intent(in), dimension(3,3,gridLocal(1),gridLocal(2),gridLocal(3)) :: &
|
|
field_lastInc, & !< data of previous step
|
|
field !< data of current step
|
|
real(pReal), dimension(3,3,gridLocal(1),gridLocal(2),gridLocal(3)) :: &
|
|
utilities_calculateRate
|
|
|
|
if (guess) then
|
|
utilities_calculateRate = (field-field_lastInc) / timeinc_old
|
|
else
|
|
utilities_calculateRate = spread(spread(spread(avRate,3,gridLocal(1)),4,gridLocal(2)), &
|
|
5,gridLocal(3))
|
|
endif
|
|
|
|
end function utilities_calculateRate
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief forwards a field with a pointwise given rate, if aim is given,
|
|
!> ensures that the average matches the aim
|
|
!--------------------------------------------------------------------------------------------------
|
|
function utilities_forwardField(timeinc,field_lastInc,rate,aim)
|
|
use mesh, only: &
|
|
gridLocal
|
|
|
|
implicit none
|
|
real(pReal), intent(in) :: &
|
|
timeinc !< timeinc of current step
|
|
real(pReal), intent(in), dimension(3,3,gridLocal(1),gridLocal(2),gridLocal(3)) :: &
|
|
field_lastInc, & !< initial field
|
|
rate !< rate by which to forward
|
|
real(pReal), intent(in), optional, dimension(3,3) :: &
|
|
aim !< average field value aim
|
|
real(pReal), dimension(3,3,gridLocal(1),gridLocal(2),gridLocal(3)) :: &
|
|
utilities_forwardField
|
|
real(pReal), dimension(3,3) :: fieldDiff !< <a + adot*t> - aim
|
|
PetscErrorCode :: ierr
|
|
|
|
utilities_forwardField = field_lastInc + rate*timeinc
|
|
if (present(aim)) then !< correct to match average
|
|
fieldDiff = sum(sum(sum(utilities_forwardField,dim=5),dim=4),dim=3)*wgt
|
|
call MPI_Allreduce(MPI_IN_PLACE,fieldDiff,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
|
|
fieldDiff = fieldDiff - aim
|
|
utilities_forwardField = utilities_forwardField - &
|
|
spread(spread(spread(fieldDiff,3,gridLocal(1)),4,gridLocal(2)),5,gridLocal(3))
|
|
endif
|
|
|
|
end function utilities_forwardField
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculates filter for fourier convolution depending on type given in numerics.config
|
|
!--------------------------------------------------------------------------------------------------
|
|
real(pReal) function utilities_getFilter(k)
|
|
use IO, only: &
|
|
IO_error
|
|
use numerics, only: &
|
|
spectral_filter
|
|
use math, only: &
|
|
PI
|
|
use mesh, only: &
|
|
gridGlobal
|
|
|
|
implicit none
|
|
real(pReal),intent(in), dimension(3) :: k !< indices of frequency
|
|
|
|
utilities_getFilter = 1.0_pReal
|
|
|
|
select case (spectral_filter)
|
|
case ('none') ! default, no weighting
|
|
case ('cosine') ! cosine curve with 1 for avg and zero for highest freq
|
|
utilities_getFilter = product(1.0_pReal + cos(PI*k*scaledGeomSize/gridGlobal))/8.0_pReal
|
|
case ('gradient') ! gradient, might need grid scaling as for cosine filter
|
|
utilities_getFilter = 1.0_pReal/(1.0_pReal + &
|
|
(k(1)*k(1) + k(2)*k(2) + k(3)*k(3)))
|
|
case default
|
|
call IO_error(error_ID = 892_pInt, ext_msg = trim(spectral_filter))
|
|
end select
|
|
|
|
if (gridGlobal(1) /= 1_pInt .and. k(1) == real(grid1Red - 1_pInt, pReal)/scaledGeomSize(1)) &
|
|
utilities_getFilter = 0.0_pReal
|
|
if (gridGlobal(2) /= 1_pInt .and. k(2) == real(gridGlobal(2)/2_pInt, pReal)/scaledGeomSize(2)) &
|
|
utilities_getFilter = 0.0_pReal ! do not delete the whole slice in case of 2D calculation
|
|
if (gridGlobal(2) /= 1_pInt .and. &
|
|
k(2) == real(gridGlobal(2)/2_pInt + mod(gridGlobal(2),2_pInt), pReal)/scaledGeomSize(2)) &
|
|
utilities_getFilter = 0.0_pReal ! do not delete the whole slice in case of 2D calculation
|
|
if (gridGlobal(3) /= 1_pInt .and. k(3) == real(gridGlobal(3)/2_pInt, pReal)/scaledGeomSize(3)) &
|
|
utilities_getFilter = 0.0_pReal ! do not delete the whole slice in case of 2D calculation
|
|
if (gridGlobal(3) /= 1_pInt .and. &
|
|
k(3) == real(gridGlobal(3)/2_pInt + mod(gridGlobal(3),2_pInt), pReal)/scaledGeomSize(3)) &
|
|
utilities_getFilter = 0.0_pReal ! do not delete the whole slice in case of 2D calculation
|
|
|
|
end function utilities_getFilter
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief cleans up
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_destroy()
|
|
use math
|
|
|
|
implicit none
|
|
|
|
if (debugDivergence) call fftw_destroy_plan(planDiv)
|
|
if (debugFFTW) call fftw_destroy_plan(planDebugForth)
|
|
if (debugFFTW) call fftw_destroy_plan(planDebugBack)
|
|
call fftw_destroy_plan(planTensorForth)
|
|
call fftw_destroy_plan(planTensorBack)
|
|
call fftw_destroy_plan(planVectorForth)
|
|
call fftw_destroy_plan(planVectorBack)
|
|
call fftw_destroy_plan(planScalarForth)
|
|
call fftw_destroy_plan(planScalarBack)
|
|
|
|
end subroutine utilities_destroy
|
|
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
!> @brief calculate coordinates in current configuration for given defgrad field
|
|
! using integration in Fourier space. Similar as in mesh.f90, but using data already defined for
|
|
! convolution
|
|
!--------------------------------------------------------------------------------------------------
|
|
subroutine utilities_updateIPcoords(F)
|
|
use math
|
|
use mesh, only: &
|
|
gridGlobal, &
|
|
gridLocal, &
|
|
gridOffset, &
|
|
geomSizeGlobal, &
|
|
mesh_ipCoordinates
|
|
implicit none
|
|
|
|
real(pReal), dimension(3,3,gridLocal(1),gridLocal(2),gridLocal(3)), intent(in) :: F
|
|
integer(pInt) :: i, j, k, m
|
|
real(pReal), dimension(3) :: step, offset_coords, integrator
|
|
real(pReal), dimension(3,3) :: Favg
|
|
PetscErrorCode :: ierr
|
|
|
|
tensorField_realMPI = 0.0_pReal
|
|
tensorField_realMPI(1:3,1:3,1:gridLocal(1),1:gridLocal(2),1:gridLocal(3)) = F
|
|
call utilities_FFTtensorForward()
|
|
|
|
integrator = geomSizeGlobal * 0.5_pReal / PI
|
|
step = geomSizeGlobal/real(gridGlobal, pReal)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! average F
|
|
if (gridOffset == 0_pInt) Favg = real(tensorField_fourierMPI(1:3,1:3,1,1,1),pReal)*wgt
|
|
call MPI_Bcast(Favg,9,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! integration in Fourier space
|
|
vectorField_fourierMPI = cmplx(0.0_pReal, 0.0_pReal, pReal)
|
|
do k = 1_pInt, gridLocal(3); do j = 1_pInt, gridLocal(2); do i = 1_pInt,grid1Red
|
|
do m = 1_pInt,3_pInt
|
|
vectorField_fourierMPI(m,i,j,k) = sum(tensorField_fourierMPI(m,1:3,i,j,k)*&
|
|
cmplx(0.0_pReal,xi(1:3,i,j,k)*scaledGeomSize*integrator,pReal))
|
|
enddo
|
|
if (any(xi(1:3,i,j,k) /= 0.0_pReal)) &
|
|
vectorField_fourierMPI(1:3,i,j,k) = &
|
|
vectorField_fourierMPI(1:3,i,j,k)/cmplx(-sum(xi(1:3,i,j,k)*scaledGeomSize*xi(1:3,i,j,k)* &
|
|
scaledGeomSize),0.0_pReal,pReal)
|
|
enddo; enddo; enddo
|
|
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourierMPI,vectorField_realMPI)
|
|
|
|
!--------------------------------------------------------------------------------------------------
|
|
! add average to fluctuation and put (0,0,0) on (0,0,0)
|
|
if (gridOffset == 0_pInt) offset_coords = vectorField_realMPI(1:3,1,1,1)
|
|
call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
|
|
offset_coords = math_mul33x3(Favg,step/2.0_pReal) - offset_coords
|
|
m = 1_pInt
|
|
do k = 1_pInt,gridLocal(3); do j = 1_pInt,gridLocal(2); do i = 1_pInt,gridLocal(1)
|
|
mesh_ipCoordinates(1:3,1,m) = vectorField_realMPI(1:3,i,j,k) &
|
|
+ offset_coords &
|
|
+ math_mul33x3(Favg,step*real([i,j,k+gridOffset]-1_pInt,pReal))
|
|
m = m+1_pInt
|
|
enddo; enddo; enddo
|
|
|
|
end subroutine utilities_updateIPcoords
|
|
|
|
|
|
end module DAMASK_spectral_utilities
|