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pInt not needed

This commit is contained in:
Martin Diehl 2019-03-25 18:28:07 +01:00
parent 0503a80943
commit 27da4b2b7a
1 changed files with 108 additions and 107 deletions
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215
src/spectral_utilities.f90
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@ -18,9 +18,9 @@ module spectral_utilities
private private
include 'fftw3-mpi.f03' 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 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, public, parameter :: maxPhaseFields = 2
integer(pInt), public :: nActiveFields = 0_pInt integer, public :: nActiveFields = 0
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! field labels information ! field labels information
@ -38,7 +38,7 @@ module spectral_utilities
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! variables storing information for spectral method and FFTW ! variables storing information for spectral method and FFTW
integer(pInt), public :: grid1Red !< grid(1)/2 integer, public :: grid1Red !< grid(1)/2
real (C_DOUBLE), public, dimension(:,:,:,:,:), pointer :: tensorField_real !< real representation (some stress or deformation) of field_fourier real (C_DOUBLE), public, dimension(:,:,:,:,:), pointer :: tensorField_real !< real representation (some stress or deformation) of field_fourier
complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:,:,:), pointer :: tensorField_fourier !< field on which the Fourier transform operates complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:,:,:), pointer :: tensorField_fourier !< field on which the Fourier transform operates
real(C_DOUBLE), public, dimension(:,:,:,:), pointer :: vectorField_real !< vector field real representation for fftw real(C_DOUBLE), public, dimension(:,:,:,:), pointer :: vectorField_real !< vector field real representation for fftw
@ -71,15 +71,16 @@ module spectral_utilities
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! derived types ! derived types
type, public :: tSolutionState !< return type of solution from spectral solver variants type, public :: tSolutionState !< return type of solution from spectral solver variants
logical :: converged = .true. logical :: &
logical :: stagConverged = .true. converged = .true., &
logical :: termIll = .false. stagConverged = .true., &
integer(pInt) :: iterationsNeeded = 0_pInt termIll = .false.
integer :: iterationsNeeded = 0
end type tSolutionState end type tSolutionState
type, public :: tBoundaryCondition !< set of parameters defining a boundary condition type, public :: tBoundaryCondition !< set of parameters defining a boundary condition
real(pReal), dimension(3,3) :: values = 0.0_pReal real(pReal), dimension(3,3) :: values = 0.0_pReal, &
real(pReal), dimension(3,3) :: maskFloat = 0.0_pReal maskFloat = 0.0_pReal
logical, dimension(3,3) :: maskLogical = .false. logical, dimension(3,3) :: maskLogical = .false.
character(len=64) :: myType = 'None' character(len=64) :: myType = 'None'
end type tBoundaryCondition end type tBoundaryCondition
@ -89,10 +90,10 @@ module spectral_utilities
type(tBoundaryCondition) :: stress, & !< stress BC type(tBoundaryCondition) :: stress, & !< stress BC
deformation !< deformation BC (Fdot or L) deformation !< deformation BC (Fdot or L)
real(pReal) :: time = 0.0_pReal !< length of increment real(pReal) :: time = 0.0_pReal !< length of increment
integer(pInt) :: incs = 0_pInt, & !< number of increments integer :: incs = 0, & !< number of increments
outputfrequency = 1_pInt, & !< frequency of result writes outputfrequency = 1, & !< frequency of result writes
restartfrequency = 0_pInt, & !< frequency of restart writes restartfrequency = 0, & !< frequency of restart writes
logscale = 0_pInt !< linear/logarithmic time inc flag logscale = 0 !< linear/logarithmic time inc flag
logical :: followFormerTrajectory = .true. !< follow trajectory of former loadcase logical :: followFormerTrajectory = .true. !< follow trajectory of former loadcase
integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:) integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
end type tLoadCase end type tLoadCase
@ -103,7 +104,7 @@ module spectral_utilities
real(pReal) :: timeincOld real(pReal) :: timeincOld
end type tSolutionParams end type tSolutionParams
type, private :: tNumerics !< scales divergence/curl calculation: 0- no correction, 1- size scaled to 1, 2- size scaled to Npoints type, private :: tNumerics !< scales divergence/curl calculation: 0- no correction, 1- size scaled to 1, 2- size scaled to Npoints
real(pReal) :: & real(pReal) :: &
FFTW_timelimit !< timelimit for FFTW plan creation, see www.fftw.org FFTW_timelimit !< timelimit for FFTW plan creation, see www.fftw.org
integer :: & integer :: &
@ -195,9 +196,9 @@ subroutine utilities_init
implicit none implicit none
PetscErrorCode :: ierr PetscErrorCode :: ierr
integer(pInt) :: i, j, k, & integer :: i, j, k, &
FFTW_planner_flag FFTW_planner_flag
integer(pInt), dimension(3) :: k_s integer, dimension(3) :: k_s
type(C_PTR) :: & type(C_PTR) :: &
tensorField, & !< field containing data for FFTW in real and fourier space (in place) tensorField, & !< field containing data for FFTW in real and fourier space (in place)
vectorField, & !< field containing data for FFTW in real space when debugging FFTW (no in place) vectorField, & !< field containing data for FFTW in real space when debugging FFTW (no in place)
@ -256,7 +257,7 @@ subroutine utilities_init
num%FFTW_plan_mode = config_numerics%getString('fftw_plan_mode', defaultVal='FFTW_PATIENT') num%FFTW_plan_mode = config_numerics%getString('fftw_plan_mode', defaultVal='FFTW_PATIENT')
if (num%divergence_correction < 0 .or. num%divergence_correction > 2) & if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
call IO_error(301_pInt,ext_msg='divergence_correction') call IO_error(301,ext_msg='divergence_correction')
select case (num%spectral_derivative) select case (num%spectral_derivative)
case ('continuous') case ('continuous')
@ -266,19 +267,19 @@ subroutine utilities_init
case ('fwbw_difference') case ('fwbw_difference')
spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
case default case default
call IO_error(892_pInt,ext_msg=trim(num%spectral_derivative)) call IO_error(892,ext_msg=trim(num%spectral_derivative))
end select end select
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! scale dimension to calculate either uncorrected, dimension-independent, or dimension- and ! scale dimension to calculate either uncorrected, dimension-independent, or dimension- and
! resolution-independent divergence ! resolution-independent divergence
if (num%divergence_correction == 1) then if (num%divergence_correction == 1) then
do j = 1_pInt, 3_pInt do j = 1, 3
if (j /= minloc(geomSize,1) .and. j /= maxloc(geomSize,1)) & if (j /= minloc(geomSize,1) .and. j /= maxloc(geomSize,1)) &
scaledGeomSize = geomSize/geomSize(j) scaledGeomSize = geomSize/geomSize(j)
enddo enddo
elseif (num%divergence_correction == 2) then elseif (num%divergence_correction == 2) then
do j = 1_pInt, 3_pInt do j = 1, 3
if ( j /= int(minloc(geomSize/real(grid,pReal),1),pInt) & if ( j /= int(minloc(geomSize/real(grid,pReal),1),pInt) &
.and. j /= int(maxloc(geomSize/real(grid,pReal),1),pInt)) & .and. j /= int(maxloc(geomSize/real(grid,pReal),1),pInt)) &
scaledGeomSize = geomSize/geomSize(j)*real(grid(j),pReal) scaledGeomSize = geomSize/geomSize(j)*real(grid(j),pReal)
@ -290,18 +291,25 @@ subroutine utilities_init
select case(IO_lc(num%FFTW_plan_mode)) ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f select case(IO_lc(num%FFTW_plan_mode)) ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f
case('estimate','fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution case('estimate','fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution
FFTW_planner_flag = 64_pInt FFTW_planner_flag = 64
case('measure','fftw_measure') case('measure','fftw_measure')
FFTW_planner_flag = 0_pInt FFTW_planner_flag = 0
case('patient','fftw_patient') case('patient','fftw_patient')
FFTW_planner_flag= 32_pInt FFTW_planner_flag= 32
case('exhaustive','fftw_exhaustive') case('exhaustive','fftw_exhaustive')
FFTW_planner_flag = 8_pInt FFTW_planner_flag = 8
case default case default
call IO_warning(warning_ID=47_pInt,ext_msg=trim(IO_lc(num%FFTW_plan_mode))) call IO_warning(warning_ID=47,ext_msg=trim(IO_lc(num%FFTW_plan_mode)))
FFTW_planner_flag = 32_pInt FFTW_planner_flag = 32
end select end select
!--------------------------------------------------------------------------------------------------
! general initialization of FFTW (see manual on fftw.org for more details)
if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(0,ext_msg='Fortran to C') ! check for correct precision in C
call fftw_set_timelimit(num%FFTW_timelimit) ! set timelimit for plan creation
if (debugGeneral) write(6,'(/,a)') ' FFTW initialized'; flush(6)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! MPI allocation ! MPI allocation
gridFFTW = int(grid,C_INTPTR_T) gridFFTW = int(grid,C_INTPTR_T)
@ -367,23 +375,16 @@ subroutine utilities_init
PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
if (.not. C_ASSOCIATED(planScalarBack)) call IO_error(810, ext_msg='planScalarBack') if (.not. C_ASSOCIATED(planScalarBack)) call IO_error(810, ext_msg='planScalarBack')
!--------------------------------------------------------------------------------------------------
! 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(num%FFTW_timelimit) ! set timelimit for plan creation
if (debugGeneral) write(6,'(/,a)') ' FFTW initialized'; flush(6)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculation of discrete angular frequencies, ordered as in FFTW (wrap around) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
do k = grid3Offset+1_pInt, grid3Offset+grid3 do k = grid3Offset+1, grid3Offset+grid3
k_s(3) = k - 1_pInt k_s(3) = k - 1
if(k > grid(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - grid(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1 if(k > grid(3)/2 + 1) k_s(3) = k_s(3) - grid(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do j = 1_pInt, grid(2) do j = 1, grid(2)
k_s(2) = j - 1_pInt k_s(2) = j - 1
if(j > grid(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - grid(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1 if(j > grid(2)/2 + 1) k_s(2) = k_s(2) - grid(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do i = 1_pInt, grid1Red do i = 1, grid1Red
k_s(1) = i - 1_pInt ! symmetry, junst running from 0,1,...,N/2,N/2+1 k_s(1) = i - 1 ! symmetry, junst running from 0,1,...,N/2,N/2+1
xi2nd(1:3,i,j,k-grid3Offset) = utilities_getFreqDerivative(k_s) xi2nd(1:3,i,j,k-grid3Offset) = utilities_getFreqDerivative(k_s)
where(mod(grid,2)==0 .and. [i,j,k] == grid/2+1 .and. & where(mod(grid,2)==0 .and. [i,j,k] == grid/2+1 .and. &
spectral_derivative_ID == DERIVATIVE_CONTINUOUS_ID) ! for even grids, set the Nyquist Freq component to 0.0 spectral_derivative_ID == DERIVATIVE_CONTINUOUS_ID) ! for even grids, set the Nyquist Freq component to 0.0
@ -435,7 +436,7 @@ subroutine utilities_updateGamma(C,saveReference)
C_ref = C C_ref = C
if (saveReference) then if (saveReference) then
if (worldrank == 0_pInt) then if (worldrank == 0) then
write(6,'(/,a)') ' writing reference stiffness to file' write(6,'(/,a)') ' writing reference stiffness to file'
flush(6) flush(6)
fileUnit = IO_open_jobFile_binary('C_ref','w') fileUnit = IO_open_jobFile_binary('C_ref','w')
@ -625,11 +626,11 @@ subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT)
real(pReal), dimension(3,3), intent(in) :: D_ref real(pReal), dimension(3,3), intent(in) :: D_ref
real(pReal), intent(in) :: mobility_ref, deltaT real(pReal), intent(in) :: mobility_ref, deltaT
complex(pReal) :: GreenOp_hat complex(pReal) :: GreenOp_hat
integer(pInt) :: i, j, k integer :: i, j, k
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! do the actual spectral method calculation ! do the actual spectral method calculation
do k = 1_pInt, grid3; do j = 1_pInt, grid(2) ;do i = 1_pInt, grid1Red do k = 1, grid3; do j = 1, grid(2) ;do i = 1, grid1Red
GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal)/ & GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal)/ &
(cmplx(mobility_ref,0.0_pReal,pReal) + cmplx(deltaT,0.0_pReal)*& (cmplx(mobility_ref,0.0_pReal,pReal) + cmplx(deltaT,0.0_pReal)*&
sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k)))) ! why not use dot_product sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k)))) ! why not use dot_product
@ -651,7 +652,7 @@ real(pReal) function utilities_divergenceRMS()
grid3 grid3
implicit none implicit none
integer(pInt) :: i, j, k, ierr integer :: i, j, k, ierr
complex(pReal), dimension(3) :: rescaledGeom complex(pReal), dimension(3) :: rescaledGeom
write(6,'(/,a)') ' ... calculating divergence ................................................' write(6,'(/,a)') ' ... calculating divergence ................................................'
@ -662,8 +663,8 @@ real(pReal) function utilities_divergenceRMS()
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! calculating RMS divergence criterion in Fourier space ! calculating RMS divergence criterion in Fourier space
utilities_divergenceRMS = 0.0_pReal utilities_divergenceRMS = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2) do k = 1, grid3; do j = 1, grid(2)
do i = 2_pInt, grid1Red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice. do i = 2, grid1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice.
utilities_divergenceRMS = utilities_divergenceRMS & utilities_divergenceRMS = utilities_divergenceRMS &
+ 2.0_pReal*(sum (real(matmul(tensorField_fourier(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 + 2.0_pReal*(sum (real(matmul(tensorField_fourier(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
conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2.0_pReal)& ! --> sum squared L_2 norm of vector conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2.0_pReal)& ! --> sum squared L_2 norm of vector
@ -680,9 +681,9 @@ real(pReal) function utilities_divergenceRMS()
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & + sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal) conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2.0_pReal)
enddo; enddo enddo; enddo
if(grid(1) == 1_pInt) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of grid(1) == 1 if(grid(1) == 1) 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) call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='utilities_divergenceRMS') if(ierr /=0) call IO_error(894, ext_msg='utilities_divergenceRMS')
utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * 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
@ -701,7 +702,7 @@ real(pReal) function utilities_curlRMS()
grid3 grid3
implicit none implicit none
integer(pInt) :: i, j, k, l, ierr integer :: i, j, k, l, ierr
complex(pReal), dimension(3,3) :: curl_fourier complex(pReal), dimension(3,3) :: curl_fourier
complex(pReal), dimension(3) :: rescaledGeom complex(pReal), dimension(3) :: rescaledGeom
@ -714,9 +715,9 @@ real(pReal) function utilities_curlRMS()
! calculating max curl criterion in Fourier space ! calculating max curl criterion in Fourier space
utilities_curlRMS = 0.0_pReal utilities_curlRMS = 0.0_pReal
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do k = 1, grid3; do j = 1, grid(2);
do i = 2_pInt, grid1Red - 1_pInt do i = 2, grid1Red - 1
do l = 1_pInt, 3_pInt do l = 1, 3
curl_fourier(l,1) = (+tensorField_fourier(l,3,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2) & curl_fourier(l,1) = (+tensorField_fourier(l,3,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2) &
-tensorField_fourier(l,2,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3)) -tensorField_fourier(l,2,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3))
curl_fourier(l,2) = (+tensorField_fourier(l,1,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3) & curl_fourier(l,2) = (+tensorField_fourier(l,1,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3) &
@ -727,7 +728,7 @@ real(pReal) function utilities_curlRMS()
utilities_curlRMS = utilities_curlRMS & utilities_curlRMS = utilities_curlRMS &
+2.0_pReal*sum(real(curl_fourier)**2.0_pReal+aimag(curl_fourier)**2.0_pReal)! Has somewhere a conj. complex counterpart. Therefore count it twice. +2.0_pReal*sum(real(curl_fourier)**2.0_pReal+aimag(curl_fourier)**2.0_pReal)! Has somewhere a conj. complex counterpart. Therefore count it twice.
enddo enddo
do l = 1_pInt, 3_pInt do l = 1, 3
curl_fourier = (+tensorField_fourier(l,3,1,j,k)*xi1st(2,1,j,k)*rescaledGeom(2) & curl_fourier = (+tensorField_fourier(l,3,1,j,k)*xi1st(2,1,j,k)*rescaledGeom(2) &
-tensorField_fourier(l,2,1,j,k)*xi1st(3,1,j,k)*rescaledGeom(3)) -tensorField_fourier(l,2,1,j,k)*xi1st(3,1,j,k)*rescaledGeom(3))
curl_fourier = (+tensorField_fourier(l,1,1,j,k)*xi1st(3,1,j,k)*rescaledGeom(3) & curl_fourier = (+tensorField_fourier(l,1,1,j,k)*xi1st(3,1,j,k)*rescaledGeom(3) &
@ -737,7 +738,7 @@ real(pReal) function utilities_curlRMS()
enddo enddo
utilities_curlRMS = utilities_curlRMS & utilities_curlRMS = utilities_curlRMS &
+ sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal) ! this layer (DC) does not have a conjugate complex counterpart (if grid(1) /= 1) + sum(real(curl_fourier)**2.0_pReal + aimag(curl_fourier)**2.0_pReal) ! this layer (DC) does not have a conjugate complex counterpart (if grid(1) /= 1)
do l = 1_pInt, 3_pInt do l = 1, 3
curl_fourier = (+tensorField_fourier(l,3,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2) & curl_fourier = (+tensorField_fourier(l,3,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2) &
-tensorField_fourier(l,2,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3)) -tensorField_fourier(l,2,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3))
curl_fourier = (+tensorField_fourier(l,1,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3) & curl_fourier = (+tensorField_fourier(l,1,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3) &
@ -750,9 +751,9 @@ real(pReal) function utilities_curlRMS()
enddo; enddo enddo; enddo
call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='utilities_curlRMS') if(ierr /=0) call IO_error(894, ext_msg='utilities_curlRMS')
utilities_curlRMS = sqrt(utilities_curlRMS) * wgt utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
if(grid(1) == 1_pInt) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1 if(grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal ! counted twice in case of grid(1) == 1
end function utilities_curlRMS end function utilities_curlRMS
@ -777,10 +778,10 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
real(pReal), intent(in) , dimension(3,3,3,3) :: C !< current average stiffness 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 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 logical, intent(in), dimension(3,3) :: mask_stress !< mask of stress BC
integer(pInt) :: j, k, m, n integer :: j, k, m, n
logical, dimension(9) :: mask_stressVector logical, dimension(9) :: mask_stressVector
real(pReal), dimension(9,9) :: temp99_Real real(pReal), dimension(9,9) :: temp99_Real
integer(pInt) :: size_reduced = 0_pInt integer :: size_reduced = 0
real(pReal), dimension(:,:), allocatable :: & real(pReal), dimension(:,:), allocatable :: &
s_reduced, & !< reduced compliance matrix (depending on number of stress BC) s_reduced, & !< reduced compliance matrix (depending on number of stress BC)
c_reduced, & !< reduced stiffness (depending on number of stress BC) c_reduced, & !< reduced stiffness (depending on number of stress BC)
@ -790,7 +791,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
mask_stressVector = reshape(transpose(mask_stress), [9]) mask_stressVector = reshape(transpose(mask_stress), [9])
size_reduced = int(count(mask_stressVector), pInt) size_reduced = int(count(mask_stressVector), pInt)
if(size_reduced > 0_pInt )then if(size_reduced > 0 )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)
allocate (sTimesC(size_reduced,size_reduced), source =0.0_pReal) allocate (sTimesC(size_reduced,size_reduced), source =0.0_pReal)
@ -802,40 +803,40 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
transpose(temp99_Real)*1.0e-9_pReal transpose(temp99_Real)*1.0e-9_pReal
flush(6) flush(6)
endif endif
k = 0_pInt ! calculate reduced stiffness k = 0 ! calculate reduced stiffness
do n = 1_pInt,9_pInt do n = 1,9
if(mask_stressVector(n)) then if(mask_stressVector(n)) then
k = k + 1_pInt k = k + 1
j = 0_pInt j = 0
do m = 1_pInt,9_pInt do m = 1,9
if(mask_stressVector(m)) then if(mask_stressVector(m)) then
j = j + 1_pInt j = j + 1
c_reduced(k,j) = temp99_Real(n,m) c_reduced(k,j) = temp99_Real(n,m)
endif; enddo; endif; enddo endif; enddo; endif; enddo
call math_invert2(s_reduced, errmatinv, c_reduced) ! invert reduced stiffness call math_invert2(s_reduced, errmatinv, c_reduced) ! invert reduced stiffness
if (any(IEEE_is_NaN(s_reduced))) errmatinv = .true. if (any(IEEE_is_NaN(s_reduced))) errmatinv = .true.
if (errmatinv) call IO_error(error_ID=400_pInt,ext_msg='utilities_maskedCompliance') if (errmatinv) call IO_error(error_ID=400,ext_msg='utilities_maskedCompliance')
temp99_Real = 0.0_pReal ! fill up compliance with zeros temp99_Real = 0.0_pReal ! fill up compliance with zeros
k = 0_pInt k = 0
do n = 1_pInt,9_pInt do n = 1,9
if(mask_stressVector(n)) then if(mask_stressVector(n)) then
k = k + 1_pInt k = k + 1
j = 0_pInt j = 0
do m = 1_pInt,9_pInt do m = 1,9
if(mask_stressVector(m)) then if(mask_stressVector(m)) then
j = j + 1_pInt j = j + 1
temp99_Real(n,m) = s_reduced(k,j) temp99_Real(n,m) = s_reduced(k,j)
endif; enddo; endif; enddo endif; enddo; endif; enddo
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! check if inversion was successful ! check if inversion was successful
sTimesC = matmul(c_reduced,s_reduced) sTimesC = matmul(c_reduced,s_reduced)
do m=1_pInt, size_reduced do m=1, size_reduced
do n=1_pInt, size_reduced do n=1, size_reduced
errmatinv = errmatinv & errmatinv = errmatinv &
.or. (m==n .and. abs(sTimesC(m,n)-1.0_pReal) > 1.0e-12_pReal) & ! diagonal elements of S*C should be 1 .or. (m==n .and. abs(sTimesC(m,n)-1.0_pReal) > 1.0e-12_pReal) & ! diagonal elements of S*C should be 1
.or. (m/=n .and. abs(sTimesC(m,n)) > 1.0e-12_pReal) ! off-diagonal elements of S*C should be 0 .or. (m/=n .and. abs(sTimesC(m,n)) > 1.0e-12_pReal) ! off-diagonal elements of S*C should be 0
enddo enddo
enddo enddo
if (debugGeneral .or. errmatinv) then if (debugGeneral .or. errmatinv) then
@ -844,7 +845,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
write(6,trim(formatString),advance='no') ' C * S (load) ', & write(6,trim(formatString),advance='no') ' C * S (load) ', &
transpose(matmul(c_reduced,s_reduced)) transpose(matmul(c_reduced,s_reduced))
write(6,trim(formatString),advance='no') ' S (load) ', transpose(s_reduced) write(6,trim(formatString),advance='no') ' S (load) ', transpose(s_reduced)
if(errmatinv) call IO_error(error_ID=400_pInt,ext_msg='utilities_maskedCompliance') if(errmatinv) call IO_error(error_ID=400,ext_msg='utilities_maskedCompliance')
endif endif
else else
temp99_real = 0.0_pReal temp99_real = 0.0_pReal
@ -868,10 +869,10 @@ subroutine utilities_fourierScalarGradient()
grid grid
implicit none implicit none
integer(pInt) :: i, j, k integer :: i, j, k
vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal) vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
forall(k = 1_pInt:grid3, j = 1_pInt:grid(2), i = 1_pInt:grid1Red) & forall(k = 1:grid3, j = 1:grid(2), i = 1:grid1Red) &
vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k) vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k)
end subroutine utilities_fourierScalarGradient end subroutine utilities_fourierScalarGradient
@ -886,10 +887,10 @@ subroutine utilities_fourierVectorDivergence()
grid grid
implicit none implicit none
integer(pInt) :: i, j, k integer :: i, j, k
scalarField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal) scalarField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
forall(k = 1_pInt:grid3, j = 1_pInt:grid(2), i = 1_pInt:grid1Red) & forall(k = 1:grid3, j = 1:grid(2), i = 1:grid1Red) &
scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k) + & scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k) + &
sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k))) sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k)))
@ -905,11 +906,11 @@ subroutine utilities_fourierVectorGradient()
grid grid
implicit none implicit none
integer(pInt) :: i, j, k, m, n integer :: i, j, k, m, n
tensorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal) tensorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid1Red do k = 1, grid3; do j = 1, grid(2); do i = 1,grid1Red
do m = 1_pInt, 3_pInt; do n = 1_pInt, 3_pInt do m = 1, 3; do n = 1, 3
tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k) tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k)
enddo; enddo enddo; enddo
enddo; enddo; enddo enddo; enddo; enddo
@ -926,11 +927,11 @@ subroutine utilities_fourierTensorDivergence()
grid grid
implicit none implicit none
integer(pInt) :: i, j, k, m, n integer :: i, j, k, m, n
vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal) vectorField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt,grid1Red do k = 1, grid3; do j = 1, grid(2); do i = 1,grid1Red
do m = 1_pInt, 3_pInt; do n = 1_pInt, 3_pInt do m = 1, 3; do n = 1, 3
vectorField_fourier(m,i,j,k) = & vectorField_fourier(m,i,j,k) = &
vectorField_fourier(m,i,j,k) + & vectorField_fourier(m,i,j,k) + &
tensorField_fourier(m,n,i,j,k)*conjg(-xi1st(n,i,j,k)) tensorField_fourier(m,n,i,j,k)*conjg(-xi1st(n,i,j,k))
@ -973,7 +974,7 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
real(pReal), intent(in), dimension(3,3) :: rotation_BC !< rotation of load frame real(pReal), intent(in), dimension(3,3) :: rotation_BC !< rotation of load frame
integer(pInt) :: & integer :: &
i,ierr i,ierr
real(pReal), dimension(3,3,3,3) :: dPdF_max, dPdF_min real(pReal), dimension(3,3,3,3) :: dPdF_max, dPdF_min
real(pReal) :: dPdF_norm_max, dPdF_norm_min real(pReal) :: dPdF_norm_max, dPdF_norm_min
@ -1002,7 +1003,7 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
dPdF_norm_max = 0.0_pReal dPdF_norm_max = 0.0_pReal
dPdF_min = huge(1.0_pReal) dPdF_min = huge(1.0_pReal)
dPdF_norm_min = huge(1.0_pReal) dPdF_norm_min = huge(1.0_pReal)
do i = 1_pInt, product(grid(1:2))*grid3 do i = 1, product(grid(1:2))*grid3
if (dPdF_norm_max < sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)) then if (dPdF_norm_max < sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)) then
dPdF_max = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i) dPdF_max = materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)
dPdF_norm_max = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal) dPdF_norm_max = sum(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,i)**2.0_pReal)
@ -1015,15 +1016,15 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
valueAndRank = [dPdF_norm_max,real(worldrank,pReal)] valueAndRank = [dPdF_norm_max,real(worldrank,pReal)]
call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, PETSC_COMM_WORLD, ierr) call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, PETSC_COMM_WORLD, ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce max') if (ierr /= 0) call IO_error(894, ext_msg='MPI_Allreduce max')
call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr) call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Bcast max') if (ierr /= 0) call IO_error(894, ext_msg='MPI_Bcast max')
valueAndRank = [dPdF_norm_min,real(worldrank,pReal)] valueAndRank = [dPdF_norm_min,real(worldrank,pReal)]
call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MINLOC, PETSC_COMM_WORLD, ierr) call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MINLOC, PETSC_COMM_WORLD, ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Allreduce min') if (ierr /= 0) call IO_error(894, ext_msg='MPI_Allreduce min')
call MPI_Bcast(dPdF_min,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr) call MPI_Bcast(dPdF_min,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_Bcast min') if (ierr /= 0) call IO_error(894, ext_msg='MPI_Bcast min')
C_minmaxAvg = 0.5_pReal*(dPdF_max + dPdF_min) C_minmaxAvg = 0.5_pReal*(dPdF_max + dPdF_min)
@ -1113,8 +1114,8 @@ pure function utilities_getFreqDerivative(k_s)
grid grid
implicit none implicit none
integer(pInt), intent(in), dimension(3) :: k_s !< indices of frequency integer, intent(in), dimension(3) :: k_s !< indices of frequency
complex(pReal), dimension(3) :: utilities_getFreqDerivative complex(pReal), dimension(3) :: utilities_getFreqDerivative
select case (spectral_derivative_ID) select case (spectral_derivative_ID)
case (DERIVATIVE_CONTINUOUS_ID) case (DERIVATIVE_CONTINUOUS_ID)
@ -1175,7 +1176,7 @@ subroutine utilities_updateIPcoords(F)
implicit none implicit none
real(pReal), dimension(3,3,grid(1),grid(2),grid3), intent(in) :: F real(pReal), dimension(3,3,grid(1),grid(2),grid3), intent(in) :: F
integer(pInt) :: i, j, k, m, ierr integer :: i, j, k, m, ierr
real(pReal), dimension(3) :: step, offset_coords real(pReal), dimension(3) :: step, offset_coords
real(pReal), dimension(3,3) :: Favg real(pReal), dimension(3,3) :: Favg
@ -1186,7 +1187,7 @@ subroutine utilities_updateIPcoords(F)
call utilities_FFTtensorForward() call utilities_FFTtensorForward()
call utilities_fourierTensorDivergence() call utilities_fourierTensorDivergence()
do k = 1_pInt, grid3; do j = 1_pInt, grid(2); do i = 1_pInt, grid1Red do k = 1, grid3; do j = 1, grid(2); do i = 1, grid1Red
if (any(cNeq(xi1st(1:3,i,j,k),cmplx(0.0,0.0,pReal)))) & if (any(cNeq(xi1st(1:3,i,j,k),cmplx(0.0,0.0,pReal)))) &
vectorField_fourier(1:3,i,j,k) = vectorField_fourier(1:3,i,j,k)/ & vectorField_fourier(1:3,i,j,k) = vectorField_fourier(1:3,i,j,k)/ &
sum(conjg(-xi1st(1:3,i,j,k))*xi1st(1:3,i,j,k)) sum(conjg(-xi1st(1:3,i,j,k))*xi1st(1:3,i,j,k))
@ -1196,23 +1197,23 @@ subroutine utilities_updateIPcoords(F)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! average F ! average F
if (grid3Offset == 0_pInt) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt if (grid3Offset == 0) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
call MPI_Bcast(Favg,9,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr) call MPI_Bcast(Favg,9,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='update_IPcoords') if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords')
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! add average to fluctuation and put (0,0,0) on (0,0,0) ! add average to fluctuation and put (0,0,0) on (0,0,0)
step = geomSize/real(grid, pReal) step = geomSize/real(grid, pReal)
if (grid3Offset == 0_pInt) offset_coords = vectorField_real(1:3,1,1,1) if (grid3Offset == 0) offset_coords = vectorField_real(1:3,1,1,1)
call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr) call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='update_IPcoords') if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords')
offset_coords = math_mul33x3(Favg,step/2.0_pReal) - offset_coords offset_coords = math_mul33x3(Favg,step/2.0_pReal) - offset_coords
m = 1_pInt m = 1
do k = 1_pInt,grid3; do j = 1_pInt,grid(2); do i = 1_pInt,grid(1) do k = 1,grid3; do j = 1,grid(2); do i = 1,grid(1)
mesh_ipCoordinates(1:3,1,m) = vectorField_real(1:3,i,j,k) & mesh_ipCoordinates(1:3,1,m) = vectorField_real(1:3,i,j,k) &
+ offset_coords & + offset_coords &
+ math_mul33x3(Favg,step*real([i,j,k+grid3Offset]-1_pInt,pReal)) + math_mul33x3(Favg,step*real([i,j,k+grid3Offset]-1,pReal))
m = m+1_pInt m = m+1
enddo; enddo; enddo enddo; enddo; enddo
end subroutine utilities_updateIPcoords end subroutine utilities_updateIPcoords