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further work on modularization, basic scheme is now calculating the same results as DAMASK_spectral.f90

This commit is contained in:
Martin Diehl 2012-07-30 14:06:22 +00:00
parent cf43c20912
commit d4163dd16f
3 changed files with 274 additions and 303 deletions
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110
code/DAMASK_spectral_Driver.f90
View File

@ -1,40 +1,11 @@
! Copyright 2012 Max-Planck-Institut für Eisenforschung GmbH !--------------------------------------------------------------------------------------------------
!
! This file is part of DAMASK,
! the Düsseldorf Advanced Material Simulation Kit.
!
! DAMASK is free software: you can redistribute it and/or modify
! it under the terms of the GNU General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! DAMASK is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU General Public License for more details.
!
! You should have received a copy of the GNU General Public License
! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
!
!##################################################################################################
!* $Id$ !* $Id$
!################################################################################################## !--------------------------------------------------------------------------------------------------
! Material subroutine for BVP solution using spectral method !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
! !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
! Run 'DAMASK_spectral.exe --help' to get usage hints !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
! !> @brief Driver controlling inner and outer load case looping of the various spectral solvers
! written by P. Eisenlohr, !--------------------------------------------------------------------------------------------------
! F. Roters,
! L. Hantcherli,
! W.A. Counts,
! D.D. Tjahjanto,
! C. Kords,
! M. Diehl,
! R. Lebensohn
!
! MPI fuer Eisenforschung, Duesseldorf
program DAMASK_spectral_Driver program DAMASK_spectral_Driver
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment) use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
@ -85,7 +56,7 @@ program DAMASK_spectral_Driver
materialpoint_sizeResults, & materialpoint_sizeResults, &
materialpoint_results materialpoint_results
use DAMASK_spectral_SolverAL !use DAMASK_spectral_SolverAL
use DAMASK_spectral_SolverBasic use DAMASK_spectral_SolverBasic
use DAMASK_spectral_Utilities use DAMASK_spectral_Utilities
@ -130,7 +101,7 @@ program DAMASK_spectral_Driver
type(loadcase), allocatable, dimension(:) :: bc type(loadcase), allocatable, dimension(:) :: bc
type(solutionState) solres type(solutionState) solres
type(BC_type) :: stress
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! loop variables, convergence etc. ! loop variables, convergence etc.
@ -143,14 +114,22 @@ program DAMASK_spectral_Driver
notConvergedCounter = 0_pInt, convergedCounter = 0_pInt notConvergedCounter = 0_pInt, convergedCounter = 0_pInt
character(len=6) :: loadcase_string character(len=6) :: loadcase_string
call DAMASK_interface_init call CPFEM_initAll(temperature = 300.0_pReal, element = 1_pInt, IP= 1_pInt)
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') ' <<<+- DAMASK_spectral_Driver init -+>>>' write(6,'(a)') ' <<<+- DAMASK_spectral_Driver init -+>>>'
write(6,'(a)') ' $Id$' write(6,'(a)') ' $Id$'
#include "compilation_info.f90" #include "compilation_info.f90"
write(6,'(a)') ' Working Directory: ',trim(getSolverWorkingDirectoryName()) write(6,'(a,a)') ' Working Directory: ',trim(getSolverWorkingDirectoryName())
write(6,'(a)') ' Solver Job Name: ',trim(getSolverJobName()) write(6,'(a,a)') ' Solver Job Name: ',trim(getSolverJobName())
write(6,'(a)') ''
write(6,'(a,a)') ' geometry file: ',trim(geometryFile)
write(6,'(a)') '============================================================='
write(6,'(a,3(i12 ))') ' resolution a b c:', mesh_spectral_getResolution()
write(6,'(a,3(f12.5))') ' dimension x y z:', mesh_spectral_getDimension()
write(6,'(a,i5)') ' homogenization: ', mesh_spectral_getHomogenization()
write(6,'(a)') '============================================================='
write(6,'(a,a)') 'Loadcase file: ',trim(loadCaseFile)
write(6,'(a)') '' write(6,'(a)') ''
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -248,27 +227,6 @@ program DAMASK_spectral_Driver
end select end select
enddo; enddo enddo; enddo
101 close(myUnit) 101 close(myUnit)
print*, 'my Unit closed'
!-------------------------------------------------------------------------------------------------- ToDo: if temperature at CPFEM is treated properly, move this up immediately after interface init
! initialization of all related DAMASK modules (e.g. mesh.f90 reads in geometry)
call CPFEM_initAll(bc(1)%temperature,1_pInt,1_pInt)
!--------------------------------------------------------------------------------------------------
! output of geometry information
write(6,'(a)') ''
write(6,'(a)') '#############################################################'
write(6,'(a)') 'DAMASK spectral:'
write(6,'(a)') 'The spectral method boundary value problem solver for'
write(6,'(a)') 'the Duesseldorf Advanced Material Simulation Kit'
write(6,'(a)') '#############################################################'
write(6,'(a)') 'geometry file: ',trim(geometryFile)
write(6,'(a)') '============================================================='
write(6,'(a,3(i12 ))') 'resolution a b c:', mesh_spectral_getResolution()
write(6,'(a,3(f12.5))') 'dimension x y z:', mesh_spectral_getDimension()
write(6,'(a,i5)') 'homogenization: ', mesh_spectral_getHomogenization()
write(6,'(a)') '#############################################################'
write(6,'(a)') 'currentLoadcase file: ',trim(loadCaseFile)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! consistency checks and output of load case ! consistency checks and output of load case
bc(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadcase bc(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadcase
@ -347,8 +305,8 @@ print*, 'my Unit closed'
case (DAMASK_spectral_SolverBasic_label) case (DAMASK_spectral_SolverBasic_label)
call basic_init() call basic_init()
case (DAMASK_spectral_SolverAL_label) !case (DAMASK_spectral_SolverAL_label)
call AL_init() ! call AL_init()
end select end select
@ -409,15 +367,15 @@ print*, 'my Unit closed'
velgrad = bc(currentLoadcase)%velGradApplied, & velgrad = bc(currentLoadcase)%velGradApplied, &
rotation_BC = bc(currentLoadcase)%rotation) rotation_BC = bc(currentLoadcase)%rotation)
case (DAMASK_spectral_SolverAL_label) ! case (DAMASK_spectral_SolverAL_label)
solres = AL_solution (& ! solres = AL_solution (&
guessmode,timeinc,timeinc_old, & ! guessmode,timeinc,timeinc_old, &
P_BC = bc(currentLoadcase)%stress, & ! P_BC = bc(currentLoadcase)%stress, &
F_BC = bc(currentLoadcase)%deformation, & ! F_BC = bc(currentLoadcase)%deformation, &
! temperature_bc = bc(currentLoadcase)%temperature, & ! ! temperature_bc = bc(currentLoadcase)%temperature, &
mask_stressVector = bc(currentLoadcase)%maskStressVector, & ! mask_stressVector = bc(currentLoadcase)%maskStressVector, &
velgrad = bc(currentLoadcase)%velGradApplied, & ! velgrad = bc(currentLoadcase)%velGradApplied, &
rotation_BC = bc(currentLoadcase)%rotation) ! rotation_BC = bc(currentLoadcase)%rotation)
end select end select
@ -447,9 +405,9 @@ print*, 'my Unit closed'
case (DAMASK_spectral_SolverBasic_label) case (DAMASK_spectral_SolverBasic_label)
call basic_destroy() call basic_destroy()
case (DAMASK_spectral_SolverAL_label) ! case (DAMASK_spectral_SolverAL_label)
call AL_destroy() ! call AL_destroy()
!
end select end select
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') '##################################################################' write(6,'(a)') '##################################################################'

143
code/DAMASK_spectral_SolverBasic.f90
View File

@ -1,19 +1,31 @@
!--------------------------------------------------------------------------------------------------
!* $Id$
!--------------------------------------------------------------------------------------------------
!> @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 Basic scheme solver
!--------------------------------------------------------------------------------------------------
module DAMASK_spectral_SolverBasic module DAMASK_spectral_SolverBasic
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment) use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
use DAMASK_spectral_Utilities use DAMASK_spectral_Utilities
use math use math, only: &
math_I3, &
math_mul33x33,
use mesh, only : & use mesh, only : &
mesh_spectral_getResolution, & mesh_spectral_getResolution, &
mesh_spectral_getDimension mesh_spectral_getDimension, &
math_rotate_backward33, &
math_transpose33,&
math_mul3333xx33, &
math_eigenvalues33
implicit none implicit none
real(pReal), dimension(3,3) :: temp33_Real
character (len=*), parameter, public :: & character (len=*), parameter, public :: &
DAMASK_spectral_SolverBasic_label = 'basic' DAMASK_spectral_SolverBasic_label = 'basic'
@ -28,7 +40,6 @@ module DAMASK_spectral_SolverBasic
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
F_aim = math_I3, & F_aim = math_I3, &
F_aim_lastInc = math_I3 F_aim_lastInc = math_I3
real(pReal), dimension(3,3,3,3) :: & real(pReal), dimension(3,3,3,3) :: &
C = 0.0_pReal C = 0.0_pReal
@ -50,6 +61,13 @@ module DAMASK_spectral_SolverBasic
implicit none implicit none
integer(pInt) :: i,j,k integer(pInt) :: i,j,k
real(pReal), dimension(3,3) :: temp33_Real
write(6,'(a)') ''
write(6,'(a)') ' <<<+- DAMASK_spectral_solverBasic init -+>>>'
write(6,'(a)') ' $Id$'
#include "compilation_info.f90"
write(6,'(a)') ''
call Utilities_Init() call Utilities_Init()
allocate (F ( res(1), res(2),res(3),3,3), source = 0.0_pReal) allocate (F ( res(1), res(2),res(3),3,3), source = 0.0_pReal)
@ -193,92 +211,58 @@ type(solutionState) function basic_solution(guessmode,timeinc,timeinc_old,P_BC,F
1.0_pReal,F_lastInc,coordinates) 1.0_pReal,F_lastInc,coordinates)
iter = 0_pInt iter = 0_pInt
S = Utilities_stressBC(rotation_BC,mask_stressVector,C) S = Utilities_maskedCompliance(rotation_BC,mask_stressVector,C)
if (update_gamma) call Utilities_updateGamma(C) if (update_gamma) call Utilities_updateGamma(C)
convergenceLoop: do while(.not. basic_convergenced(err_div,P_av,err_stress,P_av,iter)) convergenceLoop: do
iter = iter + 1_pInt iter = iter + 1_pInt
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! report begin of new iteration ! report begin of new iteration
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') '==================================================================' write(6,'(a)') '=================================================================='
write(6,'(3(a,i6.6))') ' @ Iter. ',itmin,' < ',iter,' < ',itmax write(6,'(3(a,i6.6))') ' Iter. ',itmin,' < ',iter,' < ',itmax + 1_pInt
write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =',& write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =',&
math_transpose33(F_aim) math_transpose33(F_aim)
F_aim_lab_lastIter = math_rotate_backward33(F_aim,rotation_BC) F_aim_lab_lastIter = math_rotate_backward33(F_aim,rotation_BC)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! evaluate constitutive response ! evaluate constitutive response
call Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,timeinc,& print*, 'FLast 111', F_lastInc(1,1,1,1:3,1:3)
call Utilities_constitutiveResponse(coordinates,F_lastInc,F,temperature,timeinc,&
P,C,P_av,ForwardData,rotation_BC) P,C,P_av,ForwardData,rotation_BC)
ForwardData = .False. ForwardData = .False.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! stress BC handling ! stress BC handling
if(any(mask_stressVector)) then ! calculate stress BC if applied F_aim = F_aim - math_mul3333xx33(S, ((P_av - P_BC))) !S = 0.0 for no bc
F_aim = F_aim - math_mul3333xx33(S, ((P_av - P_BC))) err_stress = maxval(mask_stress * (P_av - P_BC)) ! mask = 0.0 for no bc
err_stress = mask_stress * (P_av - P_BC)))
else
err_stress = 0.0_pReal
endif
F_aim_lab = math_rotate_backward33(F_aim,rotation_BC) ! boundary conditions from load frame into lab (Fourier) frame F_aim_lab = math_rotate_backward33(F_aim,rotation_BC) ! boundary conditions from load frame into lab (Fourier) frame
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! updated deformation gradient ! updated deformation gradient
field_real = 0.0_pReal
field_real(1:res(1),1:res(2),1:res(3),1:3,1:3) = P field_real(1:res(1),1:res(2),1:res(3),1:3,1:3) = P
call Utilities_forwardFFT() call Utilities_forwardFFT()
err_div = Utilities_divergenceRMS() err_div = Utilities_divergenceRMS()
call Utilities_fourierConvolution(F_aim_lab_lastIter - F_aim_lab) call Utilities_fourierConvolution(F_aim_lab_lastIter - F_aim_lab)
call Utilities_backwardFFT() call Utilities_backwardFFT()
temp33_real =0.0_pReal
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1) do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
F(i,j,k,1:3,1:3) = F(i,j,k,1:3,1:3) - field_real(i,j,k,1:3,1:3) ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization F(i,j,k,1:3,1:3) = F(i,j,k,1:3,1:3) - field_real(i,j,k,1:3,1:3) ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization
temp33_real = temp33_real + field_real(i,j,k,1:3,1:3)
enddo; enddo; enddo enddo; enddo; enddo
if (Convergenced(err_div,P_av,err_stress,P_av,iter)) exit
!--------------------------------------------------------------------------------------------------
! calculate some additional output
if(debugGeneral) then
maxCorrectionSkew = 0.0_pReal
maxCorrectionSym = 0.0_pReal
temp33_Real = 0.0_pReal
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
maxCorrectionSym = max(maxCorrectionSym,&
maxval(math_symmetric33(field_real(i,j,k,1:3,1:3))))
maxCorrectionSkew = max(maxCorrectionSkew,&
maxval(math_skew33(field_real(i,j,k,1:3,1:3))))
temp33_Real = temp33_Real + field_real(i,j,k,1:3,1:3)
enddo; enddo; enddo
write(6,'(a,1x,es11.4)') 'max symmetric correction of deformation =',&
maxCorrectionSym*wgt
write(6,'(a,1x,es11.4)') 'max skew correction of deformation =',&
maxCorrectionSkew*wgt
write(6,'(a,1x,es11.4)') 'max sym/skew of avg correction = ',&
maxval(math_symmetric33(temp33_real))/&
maxval(math_skew33(temp33_real))
endif
!--------------------------------------------------------------------------------------------------
! calculate bounds of det(F) and report
if(debugGeneral) then
defgradDetMax = -huge(1.0_pReal)
defgradDetMin = +huge(1.0_pReal)
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
defgradDet = math_det33(F(i,j,k,1:3,1:3))
defgradDetMax = max(defgradDetMax,defgradDet)
defgradDetMin = min(defgradDetMin,defgradDet)
enddo; enddo; enddo
write(6,'(a,1x,es11.4)') 'max determinant of deformation =', defgradDetMax
write(6,'(a,1x,es11.4)') 'min determinant of deformation =', defgradDetMin
endif
enddo convergenceLoop enddo convergenceLoop
end function basic_solution end function basic_solution
logical function basic_convergenced(err_div,P_av,err_stress,P_av,iter) logical function Convergenced(err_div,P_av,err_stress,P_av2,iter)
use numerics, only: & use numerics, only: &
itmax, & itmax, &
@ -289,25 +273,66 @@ logical function basic_convergenced(err_div,P_av,err_stress,P_av,iter)
implicit none implicit none
real(pReal), dimension(3,3) :: P_av real(pReal), dimension(3,3) :: P_av, P_av2
real(pReal) :: err_div, err_stress, field_av_L2 real(pReal) :: err_div, err_stress, field_av_L2
integer(pInt) :: iter integer(pInt) :: iter
field_av_L2 = sqrt(maxval(math_eigenvalues33(math_mul33x33(P_av,& ! L_2 norm of average stress (http://mathworld.wolfram.com/SpectralNorm.html) field_av_L2 = sqrt(maxval(math_eigenvalues33(math_mul33x33(P_av,& ! L_2 norm of average stress (http://mathworld.wolfram.com/SpectralNorm.html)
math_transpose33(P_av))))) math_transpose33(P_av)))))
basic_convergenced = (iter < itmax) .and. (iter > itmin) .and. & Convergenced = (iter < itmax) .and. (iter > itmin) .and. &
(err_div/field_av_L2/err_div_tol < 1.0_pReal) .and. & all([err_div/field_av_L2/err_div_tol,&
(err_stress/min(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs) < 1.0_pReal) err_stress/min(maxval(abs(P_av2))*err_stress_tolrel,err_stress_tolabs)] < 1.0_pReal)
end function basic_convergenced write(6,'(a,f6.2,a,es11.4,a)') 'error stress = ', err_stress/min(maxval(abs(P_av2))*err_stress_tolrel,err_stress_tolabs), &
' (',err_stress,' Pa)'
write(6,'(a,f6.2,a,es11.4,a)') 'error divergence = ', err_div/field_av_L2/err_div_tol,&
' (',err_div,' N/m³)'
end function Convergenced
subroutine basic_destroy() subroutine basic_destroy()
implicit none implicit none
call Utilities_destroy() call Utilities_destroy()
end subroutine basic_destroy end subroutine basic_destroy
end module DAMASK_spectral_SolverBasic end module DAMASK_spectral_SolverBasic
!--------------------------------------------------------------------------------------------------
! calculate some additional output
! if(debugGeneral) then
! maxCorrectionSkew = 0.0_pReal
! maxCorrectionSym = 0.0_pReal
! temp33_Real = 0.0_pReal
! do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
! maxCorrectionSym = max(maxCorrectionSym,&
! maxval(math_symmetric33(field_real(i,j,k,1:3,1:3))))
! maxCorrectionSkew = max(maxCorrectionSkew,&
! maxval(math_skew33(field_real(i,j,k,1:3,1:3))))
! temp33_Real = temp33_Real + field_real(i,j,k,1:3,1:3)
! enddo; enddo; enddo
! write(6,'(a,1x,es11.4)') 'max symmetric correction of deformation =',&
! maxCorrectionSym*wgt
! write(6,'(a,1x,es11.4)') 'max skew correction of deformation =',&
! maxCorrectionSkew*wgt
! write(6,'(a,1x,es11.4)') 'max sym/skew of avg correction = ',&
! maxval(math_symmetric33(temp33_real))/&
! maxval(math_skew33(temp33_real))
! endif
!--------------------------------------------------------------------------------------------------
! calculate bounds of det(F) and report
! if(debugGeneral) then
! defgradDetMax = -huge(1.0_pReal)
! defgradDetMin = +huge(1.0_pReal)
! do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
! defgradDet = math_det33(F(i,j,k,1:3,1:3))
! defgradDetMax = max(defgradDetMax,defgradDet)
! defgradDetMin = min(defgradDetMin,defgradDet)
! enddo; enddo; enddo
! write(6,'(a,1x,es11.4)') 'max determinant of deformation =', defgradDetMax
! write(6,'(a,1x,es11.4)') 'min determinant of deformation =', defgradDetMin
! endif

180
code/DAMASK_spectral_Utilities.f90
View File

@ -1,39 +1,11 @@
! Copyright 2012 Max-Planck-Institut für Eisenforschung GmbH !--------------------------------------------------------------------------------------------------
!
! This file is part of DAMASK,
! the Düsseldorf Advanced Material Simulation Kit.
!
! DAMASK is free software: you can redistribute it and/or modify
! it under the terms of the GNU General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! DAMASK is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU General Public License for more details.
!
! You should have received a copy of the GNU General Public License
! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
!
!##################################################################################################
!* $Id$ !* $Id$
!################################################################################################## !--------------------------------------------------------------------------------------------------
! Material subroutine for BVP solution using spectral method !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
! !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
! Run 'DAMASK_spectral.exe --help' to get usage hints !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
! !> @brief Utilities used by the different spectral solver variants
! written by P. Eisenlohr, !--------------------------------------------------------------------------------------------------
! F. Roters,
! L. Hantcherli,
! W.A. Counts,
! D.D. Tjahjanto,
! C. Kords,
! M. Diehl,
! R. Lebensohn
!
! MPI fuer Eisenforschung, Duesseldorf
module DAMASK_spectral_Utilities module DAMASK_spectral_Utilities
use prec, only: & use prec, only: &
@ -49,26 +21,33 @@ module DAMASK_spectral_Utilities
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! variables storing information for spectral method and FFTW ! variables storing information for spectral method and FFTW
type(C_PTR) :: plan_forward, plan_backward ! plans for fftw type(C_PTR) , private :: plan_forward, plan_backward ! plans for fftw
real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method real(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method
real(pReal), dimension(3,3,3,3) :: C_ref real(pReal), private, dimension(3,3,3,3) :: C_ref
real(pReal), dimension(:,:,:,:), allocatable :: xi ! wave vector field for divergence and for gamma operator real(pReal), private, dimension(:,:,:,:), allocatable :: xi ! wave vector field for divergence and for gamma operator
real(pReal), dimension(:,:,:,:,:), pointer :: field_real real(pReal), public, dimension(:,:,:,:,:), pointer :: field_real
complex(pReal), dimension(:,:,:,:,:), pointer :: field_fourier complex(pReal),private, dimension(:,:,:,:,:), pointer :: field_fourier
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! debug fftw ! debug fftw
type(C_PTR) :: plan_scalarField_forth, plan_scalarField_back type(C_PTR), private :: plan_scalarField_forth, plan_scalarField_back
complex(pReal), dimension(:,:,:), pointer :: scalarField_real complex(pReal),private, dimension(:,:,:), pointer :: scalarField_real
complex(pReal), dimension(:,:,:), pointer :: scalarField_fourier complex(pReal),private, dimension(:,:,:), pointer :: scalarField_fourier
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! debug divergence ! debug divergence
type(C_PTR) :: plan_divergence type(C_PTR), private :: plan_divergence
real(pReal), dimension(:,:,:,:), pointer :: divergence_real real(pReal), private, dimension(:,:,:,:), pointer :: divergence_real
complex(pReal), dimension(:,:,:,:), pointer :: divergence_fourier complex(pReal), private, dimension(:,:,:,:), pointer :: divergence_fourier
real(pReal), dimension(:,:,:,:), allocatable :: divergence_post real(pReal), dimension(:,:,:,:), allocatable :: divergence_post
type BC_type
real(pReal), dimension(3,3) :: values
real(pReal), dimension(3,3) :: maskFloat
logical, dimension(3,3) :: maskLogical
character(20) :: myType
end type BC_type
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!variables controlling debugging !variables controlling debugging
logical :: debugGeneral, debugDivergence, debugRestart, debugFFTW logical :: debugGeneral, debugDivergence, debugRestart, debugFFTW
@ -98,7 +77,8 @@ subroutine Utilities_init()
divergence_correction, & divergence_correction, &
DAMASK_NumThreadsInt, & DAMASK_NumThreadsInt, &
fftw_planner_flag, & fftw_planner_flag, &
fftw_timelimit fftw_timelimit, &
memory_efficient
use debug, only: & use debug, only: &
debug_level, & debug_level, &
@ -233,7 +213,7 @@ subroutine Utilities_updateGamma(C)
real(pReal), dimension(3,3,3,3) :: C real(pReal), dimension(3,3,3,3) :: C
real(pReal), dimension(3,3) :: temp33_Real, xiDyad real(pReal), dimension(3,3) :: temp33_Real, xiDyad
integer(pInt) :: i, j, k, l, m, n, q integer(pInt) :: i, j, k, l, m, n, o
C_ref = C C_ref = C
if(.not. memory_efficient) then if(.not. memory_efficient) then
@ -244,8 +224,8 @@ subroutine Utilities_updateGamma(C)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad) temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad)
temp33_Real = math_inv33(temp33_Real) temp33_Real = math_inv33(temp33_Real)
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, q=1_pInt:3_pInt)& forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, o=1_pInt:3_pInt)&
gamma_hat(i,j,k, l,m,n,q) = temp33_Real(l,n)*xiDyad(m,q) gamma_hat(i,j,k, l,m,n,o) = temp33_Real(l,n)*xiDyad(m,o)
endif endif
enddo; enddo; enddo enddo; enddo; enddo
gamma_hat(1,1,1, 1:3,1:3,1:3,1:3) = 0.0_pReal ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 gamma_hat(1,1,1, 1:3,1:3,1:3,1:3) = 0.0_pReal ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
@ -290,7 +270,15 @@ subroutine Utilities_forwardFFT()
field_fourier(1:res1_red,1:res(2),1:res(3),row,column))/& field_fourier(1:res1_red,1:res(2),1:res(3),row,column))/&
scalarField_fourier(1:res1_red,1:res(2),1:res(3)))) scalarField_fourier(1:res1_red,1:res(2),1:res(3))))
endif endif
!--------------------------------------------------------------------------------------------------
! removing highest frequencies
field_fourier ( res1_red,1:res(2) , 1:res(3) ,1:3,1:3)&
= cmplx(0.0_pReal,0.0_pReal,pReal)
field_fourier (1:res1_red, res(2)/2_pInt+1_pInt,1:res(3) ,1:3,1:3)&
= cmplx(0.0_pReal,0.0_pReal,pReal)
if(res(3)>1_pInt) &
field_fourier (1:res1_red,1:res(2), res(3)/2_pInt+1_pInt,1:3,1:3)&
= cmplx(0.0_pReal,0.0_pReal,pReal)
end subroutine Utilities_forwardFFT end subroutine Utilities_forwardFFT
subroutine Utilities_backwardFFT() subroutine Utilities_backwardFFT()
@ -322,8 +310,9 @@ subroutine Utilities_backwardFFT()
endif endif
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! doing the inverse FT ! doing the inverse FT
print*, 'field fourier 111', field_fourier(1,1,1,1:3,1:3)
call fftw_execute_dft_c2r(plan_backward,field_fourier,field_real) ! back transform of fluct deformation gradient call fftw_execute_dft_c2r(plan_backward,field_fourier,field_real) ! back transform of fluct deformation gradient
print*, 'field real 111', field_real(1,1,1,1:3,1:3)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! comparing 1 and 3x3 inverse FT results ! comparing 1 and 3x3 inverse FT results
if (debugFFTW) then if (debugFFTW) then
@ -334,35 +323,28 @@ subroutine Utilities_backwardFFT()
field_real(1:res(1),1:res(2),1:res(3),row,column))/& field_real(1:res(1),1:res(2),1:res(3),row,column))/&
real(scalarField_real(1:res(1),1:res(2),1:res(3)))) real(scalarField_real(1:res(1),1:res(2),1:res(3))))
endif endif
field_real = field_real * wgt
end subroutine Utilities_backwardFFT end subroutine Utilities_backwardFFT
subroutine Utilities_fourierConvolution(field_aim)
!--------------------------------------------------------------------------------------------------
!> @brief doing convolution gamma_hat * field_real with average value given by fieldAim
!--------------------------------------------------------------------------------------------------
subroutine Utilities_fourierConvolution(fieldAim)
use numerics, only: & use numerics, only: &
memory_efficient memory_efficient
implicit none implicit none
real(pReal), dimension(3,3) :: xiDyad, temp33_Real, field_aim real(pReal), dimension(3,3), intent(in) :: fieldAim
integer(pInt) :: i, j, k, l, m, n, q real(pReal), dimension(3,3) :: xiDyad, temp33_Real
integer(pInt) :: i, j, k, l, m, n, o
complex(pReal), dimension(3,3) :: temp33_complex complex(pReal), dimension(3,3) :: temp33_complex
!--------------------------------------------------------------------------------------------------
! actual spectral method
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') '... doing convolution .................' write(6,'(a)') '... doing convolution .................'
!--------------------------------------------------------------------------------------------------
! removing highest frequencies
field_fourier ( res1_red,1:res(2) , 1:res(3) ,1:3,1:3)&
= cmplx(0.0_pReal,0.0_pReal,pReal)
field_fourier (1:res1_red, res(2)/2_pInt+1_pInt,1:res(3) ,1:3,1:3)&
= cmplx(0.0_pReal,0.0_pReal,pReal)
if(res(3)>1_pInt) &
field_fourier (1:res1_red,1:res(2), res(3)/2_pInt+1_pInt,1:3,1:3)&
= cmplx(0.0_pReal,0.0_pReal,pReal)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! to the actual spectral method calculation (mechanical equilibrium) ! to the actual spectral method calculation (mechanical equilibrium)
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
@ -373,57 +355,52 @@ subroutine Utilities_fourierConvolution(field_aim)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad) temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad)
temp33_Real = math_inv33(temp33_Real) temp33_Real = math_inv33(temp33_Real)
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, q=1_pInt:3_pInt)& forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, o=1_pInt:3_pInt)&
gamma_hat(1,1,1, l,m,n,q) = temp33_Real(l,n)*xiDyad(m,q) gamma_hat(1,1,1, l,m,n,o) = temp33_Real(l,n)*xiDyad(m,o)
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) & forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
temp33_Complex(l,m) = sum(gamma_hat(1,1,1, l,m, 1:3,1:3) *& temp33_Complex(l,m) = sum(gamma_hat(1,1,1, l,m, 1:3,1:3) * field_fourier(i,j,k,1:3,1:3))
field_fourier(i,j,k,1:3,1:3))
field_fourier(i,j,k,1:3,1:3) = temp33_Complex field_fourier(i,j,k,1:3,1:3) = temp33_Complex
endif endif
enddo; enddo; enddo enddo; enddo; enddo
else ! use precalculated gamma-operator else ! use precalculated gamma-operator
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt,res1_red do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt,res1_red
forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt) & forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt) &
temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) *& temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) * field_fourier(i,j,k,1:3,1:3))
field_fourier(i,j,k,1:3,1:3))
field_fourier(i,j,k, 1:3,1:3) = temp33_Complex field_fourier(i,j,k, 1:3,1:3) = temp33_Complex
enddo; enddo; enddo enddo; enddo; enddo
endif endif
field_fourier(1,1,1,1:3,1:3) = cmplx(field_aim,0.0_pReal,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
field_fourier(1,1,1,1:3,1:3) = cmplx(fieldAim*real(Npoints,pReal),0.0_pReal,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
end subroutine Utilities_fourierConvolution end subroutine Utilities_fourierConvolution
real(pReal) function Utilities_divergenceRMS()
use numerics, only: err_div_tol
integer(pInt) :: i, j, k, l, m, n, q
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!variables for additional output due to general debugging !> @brief calculate root mean square of divergence of field_fourier
real(pReal), dimension(3,3) :: field_avg !--------------------------------------------------------------------------------------------------
real(pReal) :: field_av_L2, err_div_RMS, err_real_div_RMS, err_post_div_RMS,& real(pReal) function Utilities_divergenceRMS()
integer(pInt) :: i, j, k
real(pReal) :: err_div_RMS, err_real_div_RMS, err_post_div_RMS,&
err_div_max, err_real_div_max err_div_max, err_real_div_max
complex(pReal), dimension(3) :: temp3_complex complex(pReal), dimension(3) :: temp3_complex
!--------------------------------------------------------------------------------------------------
! actual spectral method
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') '... calculating divergence .................' write(6,'(a)') '... calculating divergence .................'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculating RMS divergence criterion in Fourier space ! calculating RMS divergence criterion in Fourier space
err_div_RMS = 0.0_pReal Utilities_divergenceRMS = 0.0_pReal
do k = 1_pInt, res(3); do j = 1_pInt, res(2) do k = 1_pInt, res(3); do j = 1_pInt, res(2)
do i = 2_pInt, res1_red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice. do i = 2_pInt, res1_red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice.
err_div_RMS = err_div_RMS & Utilities_divergenceRMS = Utilities_divergenceRMS &
+ 2.0_pReal*(sum (real(math_mul33x3_complex(field_fourier(i,j,k,1:3,1:3),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again + 2.0_pReal*(sum (real(math_mul33x3_complex(field_fourier(i,j,k,1:3,1:3),& ! (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 xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal)& ! --> sum squared L_2 norm of vector
+sum(aimag(math_mul33x3_complex(field_fourier(i,j,k,1:3,1:3),& +sum(aimag(math_mul33x3_complex(field_fourier(i,j,k,1:3,1:3),&
xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal)) xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal))
enddo enddo
err_div_RMS = err_div_RMS & ! Those two layers (DC and Nyquist) do not have a conjugate complex counterpart Utilities_divergenceRMS = Utilities_divergenceRMS & ! Those two layers (DC and Nyquist) do not have a conjugate complex counterpart
+ sum( real(math_mul33x3_complex(field_fourier(1 ,j,k,1:3,1:3),& + sum( real(math_mul33x3_complex(field_fourier(1 ,j,k,1:3,1:3),&
xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal)& xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal)&
+ sum(aimag(math_mul33x3_complex(field_fourier(1 ,j,k,1:3,1:3),& + sum(aimag(math_mul33x3_complex(field_fourier(1 ,j,k,1:3,1:3),&
@ -434,8 +411,7 @@ real(pReal) function Utilities_divergenceRMS()
xi(1:3,res1_red,j,k))*TWOPIIMG)**2.0_pReal) xi(1:3,res1_red,j,k))*TWOPIIMG)**2.0_pReal)
enddo; enddo enddo; enddo
err_div_RMS = sqrt(err_div_RMS)*wgt ! RMS in real space calculated with Parsevals theorem from Fourier space Utilities_divergenceRMS = sqrt(Utilities_divergenceRMS) *wgt ! RMS in real space calculated with Parsevals theorem from Fourier space
Utilities_divergenceRMS = err_div_RMS ! criterion to stop iterations
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculate additional divergence criteria and report ! calculate additional divergence criteria and report
@ -474,9 +450,12 @@ real(pReal) function Utilities_divergenceRMS()
end function Utilities_divergenceRMS end function Utilities_divergenceRMS
function Utilities_stressBC(rot_BC,mask_stressVector,C) !--------------------------------------------------------------------------------------------------
!> @brief calculates mask compliance
!--------------------------------------------------------------------------------------------------
function Utilities_maskedCompliance(rot_BC,mask_stressVector,C)
real(pReal), dimension(3,3,3,3) :: Utilities_stressBC real(pReal), dimension(3,3,3,3) :: Utilities_maskedCompliance
real(pReal), dimension(3,3,3,3), intent(in) :: C real(pReal), dimension(3,3,3,3), intent(in) :: C
integer(pInt) :: i, j, k, m, n integer(pInt) :: i, j, k, m, n
real(pReal), dimension(3,3), intent(in) :: rot_BC real(pReal), dimension(3,3), intent(in) :: rot_BC
@ -488,6 +467,7 @@ function Utilities_stressBC(rot_BC,mask_stressVector,C)
logical :: errmatinv logical :: errmatinv
size_reduced = count(mask_stressVector) size_reduced = count(mask_stressVector)
if(size_reduced > 0_pInt )then
allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal) allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal)
allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal) allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal)
@ -516,11 +496,17 @@ function Utilities_stressBC(rot_BC,mask_stressVector,C)
j = j + 1_pInt j = j + 1_pInt
temp99_Real(n,m) = s_reduced(k,j) temp99_Real(n,m) = s_reduced(k,j)
endif; enddo; endif; enddo endif; enddo; endif; enddo
Utilities_stressBC = math_Plain99to3333(temp99_Real) deallocate(c_reduced)
deallocate(s_reduced)
else
temp99_real = 0.0_pReal
endif
end function Utilities_stressBC Utilities_maskedCompliance = math_Plain99to3333(temp99_Real)
subroutine Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,timeinc,& end function Utilities_maskedCompliance
subroutine Utilities_constitutiveResponse(coordinates,F_lastInc,F,temperature,timeinc,&
P,C,P_av,ForwardData,rotation_BC) P,C,P_av,ForwardData,rotation_BC)
use debug, only: & use debug, only: &
debug_reset, & debug_reset, &
@ -549,6 +535,7 @@ subroutine Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,ti
else else
CPFEM_mode = 2_pInt CPFEM_mode = 2_pInt
endif endif
write(6,'(a)') '' write(6,'(a)') ''
write(6,'(a)') '... update stress field P(F) .....................................' write(6,'(a)') '... update stress field P(F) .....................................'
ielem = 0_pInt ielem = 0_pInt
@ -583,6 +570,7 @@ subroutine Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,ti
end subroutine Utilities_constitutiveResponse end subroutine Utilities_constitutiveResponse
subroutine Utilities_destroy() subroutine Utilities_destroy()
implicit none implicit none