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F77 --> F90 polishing/condensation as far as possible. 

next step is change of Re/Im FFT to Re only...
This commit is contained in:
Martin Diehl 2010-07-13 15:29:26 +00:00
parent 4d110126da
commit 49926d5d66
1 changed files with 180 additions and 240 deletions
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420
code/mpie_spectral.f90
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@ -241,7 +241,9 @@ program mpie_spectral
use IO
use math
use CPFEM, only: CPFEM_general
use FEsolving, only: FEsolving_execElem, FEsolving_execIP
use debug
implicit none
real(pReal), dimension (:,:,:), allocatable :: bc_velocityGrad, &
@ -285,16 +287,16 @@ program mpie_spectral
real(pReal), dimension(3,3) :: disgradmacro, disgradmacroactual
real(pReal), dimension(3,3) :: ddisgradmacro, ddisgradmacroacum, ddisgrad, ddisgradim
real(pReal), dimension(3,3) :: defgrad0, defgrad
real(pReal), dimension(3,3) :: udot, scauchy, scauav, aux33, xkdyad
real(pReal), dimension(3,3) :: udot, scauchy, scauav, aux33, xkdyad, xknormdyad
!integer(pInt), dimension(2) :: nn2 m.diehl
real(pReal), dimension(3) :: delt,xk
real(pReal), dimension(6) :: aux6
integer(pInt) prodnn,itmax, jload, ielem, ii, jj, k1, kxx, kyy, kzz, kx, ky, kz, idum, iter, imicro, m1, n1, p, q
integer(pInt) prodnn,itmax, jload, ielem, ii, jj, k1, kxx, kyy, kzz, kx, ky, kz, idum, iter, imicro, m1, n1, p, q, ione
real(pReal) wgt,error,tdot,erre,errs,evm,svm,det,xknorm, erraux, scaunorm
real(pReal) wgt,error,timestep,erre,errs,evm,svm,det,xknorm, erraux, scaunorm
logical errmatinv
@ -380,14 +382,15 @@ program mpie_spectral
! consistency checks
do j = 1,N
if (any(bc_mask(:,:,1,j) == bc_mask(:,:,2,j))) &
call IO_error(47,j) ! bc_mask consistency
! if (any(bc_mask(:,:,1,j) == bc_mask(:,:,2,j))) & ! don't enforce consistency to allow values as initial guess
! call IO_error(47,j) ! bc_mask consistency
if (any(math_transpose3x3(bc_stress(:,:,j)) + bc_stress(:,:,j) /= 2.0_pReal * bc_stress(:,:,j))) &
call IO_error(48,j) ! bc_stress symmetry
print '(a,/,3(3(f12.6,x)/))','L',bc_velocityGrad(:,:,j)
print '(a,/,3(3(f12.6,x)/))','bc_stress',bc_stress(:,:,j)
print '(a,/,3(3(l,x)/))','bc_mask',bc_mask(:,:,1,j)
print '(a,/,3(3(l,x)/))','bc_mask for velocitygrad',bc_mask(:,:,1,j)
print '(a,/,3(3(l,x)/))','bc_mask for stress',bc_mask(:,:,2,j)
print *,'time',bc_timeIncrement(j)
print *,'incs',bc_steps(j)
print *, ''
@ -453,14 +456,25 @@ program mpie_spectral
allocate (datafft(2*resolution(1)*resolution(2)*resolution(3)))
allocate (workfft(3,3,resolution(1),resolution(2),resolution(3)))
allocate (workfftim(3,3,resolution(1),resolution(2),resolution(3)))
allocate (sg(3,3,resolution(1),resolution(2),resolution(3)))
!allocate (datafft(resolution(1)*resolution(2)*resolution(3))) !for real fft m.diehl
allocate (workfft(resolution(1),resolution(2),resolution(3),3,3))
allocate (workfftim(resolution(1),resolution(2),resolution(3),3,3)) ! probably not needed for real fft m.diehl
allocate (sg(resolution(1),resolution(2),resolution(3),3,3))
allocate (disgrad(3,3,resolution(1),resolution(2),resolution(3)))
allocate (defgradold(3,3,resolution(1),resolution(2),resolution(3)))
open(56,file='str_str.out',status='unknown')
write(56,'(t2,a,t14,a,t26,a,t38,a,t50,a,t62,a,t74,a,t86,a,t98,a,&
t110,a,t122,a,t134,a,t146,a,t158,a,t170,a)')&
'U1,1','U2,2','U3,3', 'U2,3','U3,1','U1,2','U3,2','U1,3','U2,1',&
'S11','S22','S33','S23','S31','S12'
ione=1
error = 0.00001
itmax = 100
itmax = 50
delt(1) = 1.
delt(2) = 1.
@ -504,27 +518,35 @@ program mpie_spectral
do jload = 1,N !Loop over loadcases defined in the loadcase file
udot(:,:) = bc_velocityGrad(:,:,jload)
! udot(1,1)=-.35 ! temporary, to solve problem with bc mask
! udot(2,2)=-.35 not needed any more
scauchy(:,:) = bc_stress(:,:,jload)
iudot = 0
iscau = 0
do i = 1, 3 !convert information about rb's from bc_mask in corresponding arrays
do j = 1, 3
if(bc_mask(i,j,1,jload)) iudot(i,j) = 1
if(bc_mask(i,j,2,jload)) iscau(i,j) = 1
enddo
enddo
! if(bc_mask(i,j,1,jload)) iudot(i,j) = 1
! if(bc_mask(i,j,2,jload)) iscau(i,j) = 1!
if(bc_mask(i,j,2,jload)) then
iscau(i,j) = 1
iudot(i,j) = 0
else
iscau(i,j) = 0
iudot(i,j) = 1
endif
enddo; enddo
tdot = bc_timeIncrement(jload)/bc_steps(jload)
! evm = dvm*tdot ?
timestep = bc_timeIncrement(jload)/bc_steps(jload)
do imicro = 1, bc_steps(jload) ! loop oper steps defined in input file for current loadcase
write(*,*) '***************************************************'
write(*,*) 'STEP = ',imicro
! INITIALIZATION BEFORE NEW TIME STEP
disgradmacro = disgradmacro+udot*tdot !update macroscopic displacementgradient
ddisgradmacro = 0.
ielem=0
disgradmacro = disgradmacro+udot*timestep !update macroscopic displacementgradient
ddisgradmacro = 0._pReal
ielem = 0_pInt
do k = 1, resolution(3) !loop over FPs
do j = 1, resolution(2)
@ -533,26 +555,26 @@ program mpie_spectral
defgradold(:,:,i,j,k) = math_I3(:,:) + disgrad(:,:,i,j,k) ! wind forward
disgrad(:,:,i,j,k) = disgradmacro(:,:) ! no fluctuations as guess
call CPFEM_general(3,defgradold(:,:,i,j,k),math_I3(:,:)+disgrad(:,:,i,j,k),&
temperature,0.0_pReal,ielem,1_pInt,&
temperature,timestep,ielem,1_pInt,&
stress,dsde, pstress, dPdF)
enddo
enddo
enddo
enddo; enddo; enddo
ielem = 0
call debug_reset()
do k = 1, resolution(3) !loop over FPs
do j = 1, resolution(2)
do i = 1, resolution(1)
ielem = ielem+1
call CPFEM_general(1,defgradold(:,:,i,j,k),math_i3(:,:)+disgrad(:,:,i,j,k),&
temperature,0.0_pReal,ielem,1_pInt,&
call CPFEM_general(min(2,ielem),& ! first element gets calcMode 1, others 2 (saves winding forward effort)
defgradold(:,:,i,j,k),math_i3(:,:)+disgrad(:,:,i,j,k),&
temperature,timestep,ielem,1_pInt,&
stress,dsde, pstress, dPdF)
sg(:,:,i,j,k) = math_Mandel6to33(stress)
enddo
enddo
enddo
sg(i,j,k,:,:) = math_Mandel6to33(stress)
enddo; enddo; enddo
call debug_info()
ddisgradmacroacum = 0.0_pReal
iter = 0_pInt
@ -560,283 +582,200 @@ program mpie_spectral
errs = 2.*error
!# do while(iter <= itmax.and.(errs > error .or. erre > error))
do while(iter <= itmax .and. errs > error)
do while(iter < itmax .and. errs > error)
iter = iter+1
write(*,*) 'ITER = ',iter
write(*,*) 'DIRECT FFT OF STRESS FIELD'
do ii = 1,3
do jj = 1,3
k1 = 0
do k = 1, resolution(3)
! write(*,'(1H+,a,i2,2(a,i4))')
! # 'STRESS - COMPONENT',ii,jj,' - Z = ',k,' OUT OF ',npts
do j = 1, resolution(2)
do i = 1, resolution(1)
k1 = k1+1
datafft(k1) = sg(ii,jj,i,j,k)
k1 = k1+1
datafft(k1) = 0.
enddo
enddo
enddo
datafft = 0._pReal
datafft(1:2*prodnn:2) = reshape(sg(:,:,:,ii,jj),(/prodnn/))
if(resolution(3) > 1) then
call fourn(datafft,resolution,3,1)
else
call fourn(datafft,resolution(1:2),2,1) !nn2 replaced by resolution(1:2)
call fourn(datafft,resolution(1:2),2,1)
endif
k1 = 0
do k = 1, resolution(3)
do j = 1, resolution(2)
do i = 1, resolution(1)
k1 = k1+1
workfft(ii,jj,i,j,k) = datafft(k1)
k1 = k1+1
workfftim(ii,jj,i,j,k) = datafft(k1)
enddo
enddo
enddo
enddo
enddo
workfft(:,:,:,ii,jj) = reshape(datafft(1:2*prodnn:2),resolution)
workfftim(:,:,:,ii,jj) = reshape(datafft(2:2*prodnn:2),resolution)
enddo; enddo
write(*,*) 'CALCULATING G^pq,ij : SG^ij ...'
do kzz = 1, resolution(3)
kz = kzz-1
if(kzz > resolution(3)/2) kz = kz-resolution(3)
if(resolution(3) > 1) then
xk(3) = kz/(delt(3)*resolution(3))
else
xk(3) = 0.
endif
do kyy = 1, resolution(2)
ky = kyy-1
if(kyy > resolution(2)/2) ky = ky-resolution(2)
xk(2) = ky/(delt(2)*resolution(2))
do kxx = 1, resolution(1)
if(kxx <= resolution(1)/2) kx = kxx-1
if(kxx > resolution(1)/2) kx = kxx-resolution(1)-1
if(kyy <= resolution(2)/2) ky = kyy-1
if(kyy > resolution(2)/2) ky = kyy-resolution(2)-1
if(kzz <= resolution(3)/2) kz = kzz-1
if(kzz > resolution(3)/2) kz = kzz-resolution(3)-1
kx = kxx-1
if(kxx > resolution(1)/2) kx = kx-resolution(1)
xk(1) = kx/(delt(1)*resolution(1))
xk(2) = ky/(delt(2)*resolution(2))
if(resolution(3) > 1) then
xk(3) = kz/(delt(3)*resolution(3))
else
xk(3) = 0.
endif
forall (i=1:3,j=1:3) xkdyad(i,j) = xk(i)*xk(j) ! the dyad is always used and could speed up things by using element-wise multiplication plus summation of array
if (any(xk /= 0.0_pReal)) then
xknorm = 1.0_pReal/(xk(1)**2+xk(2)**2+xk(3)**2)
forall (i=1:3,j=1:3) xkdyad(i,j) = xknorm * xk(i)*xk(j) ! the dyad is always used and could speed up things by using element-wise multiplication plus summation of array
xknormdyad = xkdyad * 1.0_pReal/(xk(1)**2+xk(2)**2+xk(3)**2)
else
xknormdyad = xkdyad
endif
forall(i=1:3,k=1:3) aux33(i,k) = sum(c0(i,:,k,:)*xkdyad(:,:))
!!!!!!!!! replace that by the stuff above, except from small rounding errors get the same results m.diehl
! xknorm = sqrt(xk(1)**2+xk(2)**2+xk(3)**2)
!
! if (xknorm /= 0.0_pReal) then
! do i = 1,3
! ! xk2(i) = xk(i)/(xknorm*xknorm*2.*pi)
! xk(i) = xk(i)/xknorm
! enddo
! endif
!
! aux33 = 0.0_pReal
! do i = 1,3
! do k = 1,3
! do j = 1,3
! do l = 1,3
! aux33(i,k) = aux33(i,k)+c0(i,j,k,l)*xk(j)*xk(l)
! enddo
! enddo
! enddo
! enddo
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
forall(i=1:3,k=1:3) aux33(i,k) = sum(c0(i,:,k,:)*xknormdyad(:,:))
aux33 = math_inv3x3(aux33)
forall (p=1:3,q=1:3,i=1:3,j=1:3) g1(p,q,i,j) = -aux33(p,i)*xkdyad(q,j)
! call minv(aux33,3,det,minv1,minv2)
! if(det.eq.0) then
! write(*,*) kx,ky,kz,' --> SINGULAR SYSTEM'
! stop
! pause
! endif
! forall (p=1:3,q=1:3,i=1:3,j=1:3) g1(p,q,i,j) = -aux33(p,i)*xk(q)*xk(j)
! could substitute below quad loop
do p = 1,3
do q = 1,3
do i = 1,3
do j = 1,3
g1(p,q,i,j) = -aux33(p,i)*xk(q)*xk(j)
enddo
enddo
enddo
enddo
ddisgrad = 0._pReal
ddisgradim = 0._pReal
do i = 1,3
do j = 1,3
ddisgrad(i,j) = 0.
ddisgradim(i,j) = 0.
! if(kx.eq.0.and.ky.eq.0.and.kz.eq.0.) goto 4
if(kx /= 0 .or. ky /= 0 .or. kz /= 0) then
do k = 1,3
do l = 1,3
ddisgrad(i,j) = ddisgrad(i,j)+g1(i,j,k,l)*workfft(k,l,kxx,kyy,kzz)
ddisgradim(i,j) = ddisgradim(i,j)+g1(i,j,k,l)*workfftim(k,l,kxx,kyy,kzz)
enddo
enddo
ddisgrad(i,j) = ddisgrad(i,j) + sum(g1(i,j,:,:)*workfft(kxx,kyy,kzz,:,:))
ddisgradim(i,j) = ddisgradim(i,j) + sum(g1(i,j,:,:)*workfftim(kxx,kyy,kzz,:,:))
endif
enddo
enddo
enddo; enddo
workfft(:,:,kxx,kyy,kzz) = ddisgrad(:,:)
workfftim(:,:,kxx,kyy,kzz) = ddisgradim(:,:)
workfft(kxx,kyy,kzz,:,:) = ddisgrad(:,:)
workfftim(kxx,kyy,kzz,:,:) = ddisgradim(:,:)
enddo
enddo
enddo
enddo; enddo; enddo
write(*,*) 'INVERSE FFT TO GET DISPLACEMENT GRADIENT FIELD'
do m1 = 1,3
do n1 = 1,3
do ii = 1,3
do jj = 1,3
k1 = 0
do k = 1, resolution(3)
do j = 1, resolution(2)
do i = 1, resolution(1)
k1 = k1+1
datafft(k1) = workfft(m1,n1,i,j,k)
k1 = k1+1
datafft(k1) = workfftim(m1,n1,i,j,k)
enddo
enddo
enddo
datafft(1:2*prodnn:2) = reshape(workfft(:,:,:,ii,jj),(/prodnn/))
datafft(2:2*prodnn:2) = reshape(workfftim(:,:,:,ii,jj),(/prodnn/))
if(resolution(3) > 1) then ! distinguish 2D and 3D case
call fourn(datafft,resolution,3,-1)
else
call fourn(datafft,resolution(1:2),2,-1) !nn2 replaced by resolution(1:2)
call fourn(datafft,resolution(1:2),2,-1)
endif
datafft = datafft*wgt
k1 = 0
do k = 1, resolution(3)
do j = 1, resolution(2)
do i = 1, resolution(1)
disgrad(ii,jj,:,:,:) = disgrad(ii,jj,:,:,:) + ddisgradmacro(ii,jj)
disgrad(ii,jj,:,:,:) = disgrad(ii,jj,:,:,:) + reshape(datafft(1:2*prodnn:2)*wgt,resolution)
k1 = k1+1
disgrad(m1,n1,i,j,k) = disgrad(m1,n1,i,j,k)+ddisgradmacro(m1,n1)+datafft(k1)
k1 = k1+1
enddo
enddo
enddo
enddo
enddo
enddo; enddo
write(*,*) 'UPDATE STRESS FIELD'
!!! call evpal
ielem = 0
ielem = 0_pInt
do k = 1, resolution(3)
do j = 1, resolution(2)
do i = 1, resolution(1)
ielem = ielem+1
call CPFEM_general(3,defgradold(:,:,i,j,k),math_i3(:,:)+disgrad(:,:,i,j,k),&
temperature,0.0_pReal,ielem,1_pInt,&
temperature,timestep,ielem,1_pInt,&
stress,dsde, pstress, dPdF)
enddo
enddo
enddo
enddo; enddo; enddo
ielem = 0
scauav = 0.
!#
errs=0.
!#
ielem = 0_pInt
scauav = 0._pReal
errs = 0._pReal
call debug_reset()
do k = 1, resolution(3)
do j = 1, resolution(2)
do i = 1, resolution(1)
ielem = ielem+1
call CPFEM_general(2,defgradold(:,:,i,j,k),math_i3(:,:)+disgrad(:,:,i,j,k),&
temperature,0.0_pReal,ielem,1_pInt,&
temperature,timestep,ielem,1_pInt,&
stress,dsde, pstress, dPdF)
!#
!# sg(:,:,i,j,k) = math_Mandel6to33(stress)
!# scauav(:,:) = scauav(:,:)+sg(:,:,i,j,k) ! average stress
!#
aux33 = math_Mandel6to33(stress)
erraux=0.
do ii=1,3
do jj=1,3
erraux=erraux+(sg(ii,jj,i,j,k)-aux33(ii,jj))**2
enddo
enddo
errs=errs+sqrt(erraux)
aux33 = math_Mandel6to33(stress)
sg(:,:,i,j,k)=aux33
scauav = scauav+aux33 ! average stress
!#
enddo
enddo
enddo
errs = errs + sqrt(sum((sg(i,j,k,:,:)-aux33(:,:))**2))
sg(i,j,k,:,:) = aux33
scauav = scauav + aux33 ! average stress
enddo; enddo; enddo
call debug_info()
errs = errs/sqrt(sum(scauav(:,:)**2))
scauav = scauav*wgt ! final weighting
!#
errs=errs*wgt
scaunorm=0.
do ii=1,3
do jj=1,3
scaunorm=scaunorm+scauav(ii,jj)**2
enddo
enddo
scaunorm=sqrt(scaunorm)
errs=errs/scaunorm
!#
! MIXED BC
ddisgradmacro = 0._pReal
do i = 1,3
do j = 1,3
ddisgradmacro(i,j) = 0.
if(iudot(i,j) == 0) then
! ddisgradmacro(i,j) = ddisgradmacro(i,j)+sum(s0(i,j,:,:)*iscau(:,:)*(scauchy(:,:)-scauav(:,:)))=
! could replace the k,l loop
do k = 1,3
do l = 1,3
ddisgradmacro(i,j) = ddisgradmacro(i,j)+s0(i,j,k,l)*iscau(k,l)*(scauchy(k,l)-scauav(k,l))
enddo
enddo
endif
enddo
enddo
if(iudot(i,j) == 0) &
ddisgradmacro(i,j) = sum(s0(i,j,:,:)*iscau(:,:)*(scauchy(:,:)-scauav(:,:)))
enddo; enddo
ddisgradmacroacum = ddisgradmacroacum+ddisgradmacro
! write(*,*) 'DDEFGRADMACRO(1,1),(2,2) = ',ddefgradmacro(1,1),ddefgradmacro(2,2)
!! svm = ?
! erre = erre/evm
! errs = errs/svm
write(*,*) 'STRESS FIELD ERROR = ',errs
write(*,*) 'STRAIN FIELD ERROR = ',erre
! write(21,101) iter,erre,errs,svm
!101 format(i3,4(1x,e10.4),10(1x,F7.4))
enddo ! WHILE ENDDO
enddo ! convergence iteration
disgradmacroactual = disgradmacro+ddisgradmacroacum
!! write(*,*) 'defgradmacro(1,1),defgradmacro(2,2),defgradmacro(3,3)'
!! write(*,*) defgradmacroactual(1,1),defgradmacroactual(2,2),defgradmacroactual(3,3)
!! write(*,*) 'defgradmacro(1,1)/defgradmacro(3,3)'
!! write(*,*) defgradmacroactual(1,1)/defgradmacroactual(3,3)
!! write(*,*) 'scauav(1,1),scauav(2,2),scauav(3,3)'
!! write(*,*) scauav(1,1),scauav(2,2),scauav(3,3)
write(*,*) 'U1,1,U2,2,U3,3'
write(*,*) disgradmacroactual(1,1),disgradmacroactual(2,2),disgradmacroactual(3,3)
write(*,*) 'U1,1/U3,3'
write(*,*) disgradmacroactual(1,1)/disgradmacroactual(3,3)
write(*,*) 'S11,S22,S33'
write(*,*) scauav(1,1),scauav(2,2),scauav(3,3)
enddo ! IMICRO ENDDO
enddo ! JLOAD ENDDO Ende looping over loadcases
write(56,'(15(e11.4,1x))') disgradmacroactual(1,1),disgradmacroactual(2,2),disgradmacroactual(3,3), &
disgradmacroactual(2,3),disgradmacroactual(3,1),disgradmacroactual(1,2), &
disgradmacroactual(3,2),disgradmacroactual(1,3),disgradmacroactual(2,1), &
scauav(1,1),scauav(2,2),scauav(3,3), &
scauav(2,3),scauav(3,1),scauav(1,2)
IF(IMICRO.EQ.1.OR.IMICRO.EQ.40) THEN
IF(IMICRO.EQ.1) THEN
open(91,file='fields1.out',status='unknown')
ELSE IF(IMICRO.EQ.40) THEN
open(91,file='fields40.out',status='unknown')
ENDIF
write(91,*) delt
write(91,*) ' x y z ngr ph Ui,j ... Sij ...'
do k=1,resolution(3)
do j=1,resolution(2)
do i=1,resolution(1)
!! write(91,'(5i5,18(e11.3,1x))') i,j,k,jgrain(i,j,k),jphase(i,j,k),
write(91,'(5i5,18(e11.3,1x))') i,j,k,ione,ione, &
disgrad(1,1,i,j,k),disgrad(2,2,i,j,k),disgrad(3,3,i,j,k), &
disgrad(2,3,i,j,k),disgrad(3,1,i,j,k),disgrad(1,2,i,j,k), &
disgrad(3,2,i,j,k),disgrad(1,3,i,j,k),disgrad(2,1,i,j,k), &
sg(i,j,k,1,1),sg(i,j,k,2,2),sg(i,j,k,3,3), &
sg(i,j,k,2,3),sg(i,j,k,3,1),sg(i,j,k,1,2)
enddo
enddo
enddo
close(91)
ENDIF
enddo ! time stepping through increment
enddo ! loadcases
end program mpie_spectral
@ -863,6 +802,7 @@ end subroutine
subroutine fourn(data,nn,ndim,isign)
use prec, only: pInt,pReal
use math, only: pi
implicit none
integer(pInt) isign,ndim,nn(ndim)
@ -909,18 +849,18 @@ subroutine fourn(data,nn,ndim,isign)
do while (ifp1.lt.ip2)
ifp2 = 2*ifp1
theta = isign*6.28318530717959d0/(ifp2/ip1)
wpr = -2.d0*sin(0.5d0*theta)**2
theta = isign*2_pReal*pi/(ifp2/ip1)
wpr = -2_pReal*sin(0.5_pReal*theta)**2
wpi = sin(theta)
wr = 1.d0
wi = 0.d0
wr = 1_pReal
wi = 0_pReal
do i3 = 1,ifp1,ip1 ! 17
do i1 = i3,i3+ip1-2,2 ! 16
do i2 = i1,ip3,ifp2 ! 15
k1 = i2
k2 = k1+ifp1
tempr = sngl(wr)*data(k2)-sngl(wi)*data(k2+1)
tempi = sngl(wr)*data(k2+1)+sngl(wi)*data(k2)
tempr = wr*data(k2)-wi*data(k2+1)
tempi = wr*data(k2+1)+wi*data(k2)
data(k2) = data(k1)-tempr
data(k2+1) = data(k1+1)-tempi