Merge branch 'spectral-polish' into 'development'
Spectral polish See merge request damask/DAMASK!524
This commit is contained in:
Navyanth Kusampudi
commit
b0bbb1c286
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@ -31,7 +31,7 @@ module spectral_utilities
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!--------------------------------------------------------------------------------------------------
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! grid related information
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real(pReal), protected, public :: wgt !< weighting factor 1/Nelems
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integer, protected, public :: grid1Red !< cells(1)/2
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integer, protected, public :: cells1Red !< cells(1)/2
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real(pReal), protected, public, dimension(3) :: scaledGeomSize !< scaled geometry size for calculation of divergence
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!--------------------------------------------------------------------------------------------------
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@ -201,7 +201,7 @@ subroutine spectral_utilities_init
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num_grid%get_asString('PETSc_options',defaultVal=''),err_PETSc)
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CHKERRQ(err_PETSc)
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grid1Red = cells(1)/2 + 1
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cells1Red = cells(1)/2 + 1
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wgt = 1.0/real(product(cells),pReal)
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num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file
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@ -265,8 +265,8 @@ subroutine spectral_utilities_init
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gridFFTW = int(cells,C_INTPTR_T)
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alloc_local = fftw_mpi_local_size_3d(gridFFTW(3), gridFFTW(2), gridFFTW(1)/2 +1, &
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PETSC_COMM_WORLD, local_K, local_K_offset)
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allocate (xi1st (3,grid1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension
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allocate (xi2nd (3,grid1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension
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allocate (xi1st (3,cells1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension
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allocate (xi2nd (3,cells1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension
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tensorField = fftw_alloc_complex(tensorSize*alloc_local)
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call c_f_pointer(tensorField, tensorField_real, [3_C_INTPTR_T,3_C_INTPTR_T, &
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@ -333,7 +333,7 @@ subroutine spectral_utilities_init
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do j = 1, cells(2)
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k_s(2) = j - 1
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if (j > cells(2)/2 + 1) k_s(2) = k_s(2) - cells(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
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do i = 1, grid1Red
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do i = 1, cells1Red
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k_s(1) = i - 1 ! symmetry, junst running from 0,1,...,N/2,N/2+1
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xi2nd(1:3,i,j,k-cells3Offset) = utilities_getFreqDerivative(k_s)
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where(mod(cells,2)==0 .and. [i,j,k] == cells/2+1 .and. &
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@ -347,7 +347,7 @@ subroutine spectral_utilities_init
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if (num%memory_efficient) then ! allocate just single fourth order tensor
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allocate (gamma_hat(3,3,3,3,1,1,1), source = cmplx(0.0_pReal,0.0_pReal,pReal))
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else ! precalculation of gamma_hat field
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allocate (gamma_hat(3,3,3,3,grid1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
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allocate (gamma_hat(3,3,3,3,cells1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
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endif
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end subroutine spectral_utilities_init
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@ -362,7 +362,7 @@ end subroutine spectral_utilities_init
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subroutine utilities_updateGamma(C)
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real(pReal), intent(in), dimension(3,3,3,3) :: C !< input stiffness to store as reference stiffness
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complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx
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complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
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real(pReal), dimension(6,6) :: A, A_inv
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integer :: &
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i, j, k, &
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@ -372,27 +372,40 @@ subroutine utilities_updateGamma(C)
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C_ref = C
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if (.not. num%memory_efficient) then
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gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
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do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, grid1Red
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gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
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!$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err)
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do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, cells1Red
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if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
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do concurrent (l = 1:3, m = 1:3)
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#ifndef __INTEL_COMPILER
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do concurrent(l = 1:3, m = 1:3)
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xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
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end do
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do concurrent(l = 1:3, m = 1:3)
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temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
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temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
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end do
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A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re
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A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im
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#else
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forall(l = 1:3, m = 1:3) &
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xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
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forall(l = 1:3, m = 1:3) &
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temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
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#endif
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A(1:3,1:3) = temp33_cmplx%re; A(4:6,4:6) = temp33_cmplx%re
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A(1:3,4:6) = temp33_cmplx%im; A(4:6,1:3) = -temp33_cmplx%im
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if (abs(math_det33(A(1:3,1:3))) > 1e-16) then
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call math_invert(A_inv, err, A)
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temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
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temp33_cmplx = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
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#ifndef __INTEL_COMPILER
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do concurrent(l=1:3, m=1:3, n=1:3, o=1:3)
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gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_complex(l,n)* &
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conjg(-xi1st(o,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
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gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_cmplx(l,n) * xiDyad_cmplx(o,m)
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end do
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#else
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forall(l=1:3, m=1:3, n=1:3, o=1:3) &
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gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_cmplx(l,n) * xiDyad_cmplx(o,m)
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#endif
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end if
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end if
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end do; end do; end do
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!$OMP END PARALLEL DO
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endif
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end subroutine utilities_updateGamma
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@ -405,7 +418,7 @@ end subroutine utilities_updateGamma
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!--------------------------------------------------------------------------------------------------
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subroutine utilities_FFTtensorForward
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tensorField_real(1:3,1:3,cells(1)+1:grid1Red*2,:,:) = 0.0_pReal
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tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
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call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
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end subroutine utilities_FFTtensorForward
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@ -429,7 +442,7 @@ end subroutine utilities_FFTtensorBackward
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!--------------------------------------------------------------------------------------------------
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subroutine utilities_FFTscalarForward
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scalarField_real(cells(1)+1:grid1Red*2,:,:) = 0.0_pReal
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scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
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call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
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end subroutine utilities_FFTscalarForward
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@ -454,7 +467,7 @@ end subroutine utilities_FFTscalarBackward
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!--------------------------------------------------------------------------------------------------
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subroutine utilities_FFTvectorForward
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vectorField_real(1:3,cells(1)+1:grid1Red*2,:,:) = 0.0_pReal
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vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
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call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
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end subroutine utilities_FFTvectorForward
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@ -478,7 +491,7 @@ end subroutine utilities_FFTvectorBackward
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subroutine utilities_fourierGammaConvolution(fieldAim)
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real(pReal), intent(in), dimension(3,3) :: fieldAim !< desired average value of the field after convolution
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complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx
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complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
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real(pReal), dimension(6,6) :: A, A_inv
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integer :: &
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@ -493,38 +506,61 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
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!--------------------------------------------------------------------------------------------------
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! do the actual spectral method calculation (mechanical equilibrium)
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memoryEfficient: if (num%memory_efficient) then
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do k = 1, cells3; do j = 1, cells(2); do i = 1, grid1Red
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!$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err,gamma_hat)
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do k = 1, cells3; do j = 1, cells(2); do i = 1, cells1Red
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if (any([i,j,k+cells3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
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#ifndef __INTEL_COMPILER
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do concurrent(l = 1:3, m = 1:3)
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xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k)
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end do
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do concurrent(l = 1:3, m = 1:3)
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temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
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temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
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end do
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A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re
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A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im
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#else
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forall(l = 1:3, m = 1:3) &
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xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k)
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forall(l = 1:3, m = 1:3) &
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temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
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#endif
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A(1:3,1:3) = temp33_cmplx%re; A(4:6,4:6) = temp33_cmplx%re
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A(1:3,4:6) = temp33_cmplx%im; A(4:6,1:3) = -temp33_cmplx%im
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if (abs(math_det33(A(1:3,1:3))) > 1e-16) then
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call math_invert(A_inv, err, A)
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temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
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temp33_cmplx = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
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#ifndef __INTEL_COMPILER
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do concurrent(l=1:3, m=1:3, n=1:3, o=1:3)
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gamma_hat(l,m,n,o,1,1,1) = temp33_complex(l,n)*conjg(-xi1st(o,i,j,k))*xi1st(m,i,j,k)
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gamma_hat(l,m,n,o,1,1,1) = temp33_cmplx(l,n)*xiDyad_cmplx(o,m)
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end do
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do concurrent(l = 1:3, m = 1:3)
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temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
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end do
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#else
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forall(l=1:3, m=1:3, n=1:3, o=1:3) &
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gamma_hat(l,m,n,o,1,1,1) = temp33_cmplx(l,n)*xiDyad_cmplx(o,m)
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forall(l = 1:3, m = 1:3) &
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temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
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#endif
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tensorField_fourier(1:3,1:3,i,j,k) = temp33_cmplx
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else
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gamma_hat(1:3,1:3,1:3,1:3,1,1,1) = cmplx(0.0_pReal,0.0_pReal,pReal)
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tensorField_fourier(1:3,1:3,i,j,k) = cmplx(0.0_pReal,0.0_pReal,pReal)
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end if
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do concurrent(l = 1:3, m = 1:3)
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temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
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end do
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tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex
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end if
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end do; end do; end do
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!$OMP END PARALLEL DO
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else memoryEfficient
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do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
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!$OMP PARALLEL DO PRIVATE(l,m,temp33_cmplx)
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do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
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#ifndef __INTEL_COMPILER
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do concurrent(l = 1:3, m = 1:3)
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temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k) * tensorField_fourier(1:3,1:3,i,j,k))
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temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k)*tensorField_fourier(1:3,1:3,i,j,k))
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end do
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tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex
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#else
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forall(l = 1:3, m = 1:3) &
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temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k)*tensorField_fourier(1:3,1:3,i,j,k))
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#endif
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tensorField_fourier(1:3,1:3,i,j,k) = temp33_cmplx
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end do; end do; end do
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!$OMP END PARALLEL DO
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end if memoryEfficient
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if (cells3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal)
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@ -544,12 +580,14 @@ subroutine utilities_fourierGreenConvolution(D_ref, mu_ref, Delta_t)
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!--------------------------------------------------------------------------------------------------
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! do the actual spectral method calculation
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do k = 1, cells3; do j = 1, cells(2) ;do i = 1, grid1Red
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!$OMP PARALLEL DO PRIVATE(GreenOp_hat)
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do k = 1, cells3; do j = 1, cells(2) ;do i = 1, cells1Red
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GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal) &
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/ (cmplx(mu_ref,0.0_pReal,pReal) + cmplx(Delta_t,0.0_pReal) &
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* sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k))))
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scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k)*GreenOp_hat
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enddo; enddo; enddo
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!$OMP END PARALLEL DO
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end subroutine utilities_fourierGreenConvolution
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@ -572,7 +610,7 @@ real(pReal) function utilities_divergenceRMS()
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! calculating RMS divergence criterion in Fourier space
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utilities_divergenceRMS = 0.0_pReal
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do k = 1, cells3; do j = 1, cells(2)
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do i = 2, grid1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice.
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do i = 2, cells1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice.
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utilities_divergenceRMS = utilities_divergenceRMS &
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+ 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, i.e. do not take square root and square again
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conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2) & ! --> sum squared L_2 norm of vector
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@ -584,10 +622,10 @@ real(pReal) function utilities_divergenceRMS()
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conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) &
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+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), &
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conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) &
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+ sum( real(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
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conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2) &
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+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), &
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conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2)
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+ sum( real(matmul(tensorField_fourier(1:3,1:3,cells1Red,j,k), &
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conjg(-xi1st(1:3,cells1Red,j,k))*rescaledGeom))**2) &
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+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,cells1Red,j,k), &
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conjg(-xi1st(1:3,cells1Red,j,k))*rescaledGeom))**2)
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enddo; enddo
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if (cells(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of cells(1) == 1
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call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
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@ -617,7 +655,7 @@ real(pReal) function utilities_curlRMS()
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utilities_curlRMS = 0.0_pReal
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do k = 1, cells3; do j = 1, cells(2);
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do i = 2, grid1Red - 1
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do i = 2, cells1Red - 1
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do l = 1, 3
|
||||
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))
|
||||
|
|
@ -640,12 +678,12 @@ real(pReal) function utilities_curlRMS()
|
|||
utilities_curlRMS = utilities_curlRMS &
|
||||
+ sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (DC) does not have a conjugate complex counterpart (if cells(1) /= 1)
|
||||
do l = 1, 3
|
||||
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))
|
||||
curl_fourier = (+tensorField_fourier(l,1,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3) &
|
||||
-tensorField_fourier(l,3,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1))
|
||||
curl_fourier = (+tensorField_fourier(l,2,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1) &
|
||||
-tensorField_fourier(l,1,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2))
|
||||
curl_fourier = (+tensorField_fourier(l,3,cells1Red,j,k)*xi1st(2,cells1Red,j,k)*rescaledGeom(2) &
|
||||
-tensorField_fourier(l,2,cells1Red,j,k)*xi1st(3,cells1Red,j,k)*rescaledGeom(3))
|
||||
curl_fourier = (+tensorField_fourier(l,1,cells1Red,j,k)*xi1st(3,cells1Red,j,k)*rescaledGeom(3) &
|
||||
-tensorField_fourier(l,3,cells1Red,j,k)*xi1st(1,cells1Red,j,k)*rescaledGeom(1))
|
||||
curl_fourier = (+tensorField_fourier(l,2,cells1Red,j,k)*xi1st(1,cells1Red,j,k)*rescaledGeom(1) &
|
||||
-tensorField_fourier(l,1,cells1Red,j,k)*xi1st(2,cells1Red,j,k)*rescaledGeom(2))
|
||||
enddo
|
||||
utilities_curlRMS = utilities_curlRMS &
|
||||
+ sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (Nyquist) does not have a conjugate complex counterpart (if cells(1) /= 1)
|
||||
|
|
@ -736,9 +774,10 @@ subroutine utilities_fourierScalarGradient()
|
|||
|
||||
integer :: i, j, k
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
|
||||
vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k) ! ToDo: no -conjg?
|
||||
enddo; enddo; enddo
|
||||
end do; end do; end do
|
||||
|
||||
end subroutine utilities_fourierScalarGradient
|
||||
|
||||
|
|
@ -748,11 +787,9 @@ end subroutine utilities_fourierScalarGradient
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_fourierVectorDivergence()
|
||||
|
||||
integer :: i, j, k
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
scalarField_fourier(i,j,k) = sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k)))
|
||||
enddo; enddo; enddo
|
||||
scalarField_fourier(1:cells1Red,1:cells(2),1:cells3) = sum(vectorField_fourier(1:3,1:cells1Red,1:cells(2),1:cells3) &
|
||||
*conjg(-xi1st),1)
|
||||
|
||||
end subroutine utilities_fourierVectorDivergence
|
||||
|
||||
|
|
@ -764,11 +801,12 @@ subroutine utilities_fourierVectorGradient()
|
|||
|
||||
integer :: i, j, k, m, n
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
|
||||
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)
|
||||
enddo; enddo
|
||||
enddo; enddo; enddo
|
||||
end do; end do
|
||||
end do; end do; end do
|
||||
|
||||
end subroutine utilities_fourierVectorGradient
|
||||
|
||||
|
|
@ -780,9 +818,10 @@ subroutine utilities_fourierTensorDivergence()
|
|||
|
||||
integer :: i, j, k
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
|
||||
vectorField_fourier(:,i,j,k) = matmul(tensorField_fourier(:,:,i,j,k),conjg(-xi1st(:,i,j,k)))
|
||||
enddo; enddo; enddo
|
||||
end do; end do; end do
|
||||
|
||||
end subroutine utilities_fourierTensorDivergence
|
||||
|
||||
|
|
@ -884,11 +923,10 @@ pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate)
|
|||
real(pReal), dimension(3,3,cells(1),cells(2),cells3) :: &
|
||||
utilities_calculateRate
|
||||
|
||||
if (heterogeneous) then
|
||||
utilities_calculateRate = (field-field0) / dt
|
||||
else
|
||||
utilities_calculateRate = spread(spread(spread(avRate,3,cells(1)),4,cells(2)),5,cells3)
|
||||
endif
|
||||
|
||||
utilities_calculateRate = merge((field-field0) / dt, &
|
||||
spread(spread(spread(avRate,3,cells(1)),4,cells(2)),5,cells3), &
|
||||
heterogeneous)
|
||||
|
||||
end function utilities_calculateRate
|
||||
|
||||
|
|
@ -980,6 +1018,7 @@ end function utilities_getFreqDerivative
|
|||
subroutine utilities_updateCoords(F)
|
||||
|
||||
real(pReal), dimension(3,3,cells(1),cells(2),cells3), intent(in) :: F
|
||||
|
||||
real(pReal), dimension(3, cells(1),cells(2),cells3) :: IPcoords
|
||||
real(pReal), dimension(3, cells(1),cells(2),cells3+2) :: IPfluct_padded ! Fluctuations of cell center displacement (padded along z for MPI)
|
||||
real(pReal), dimension(3, cells(1)+1,cells(2)+1,cells3+1) :: nodeCoords
|
||||
|
|
@ -1010,20 +1049,23 @@ subroutine utilities_updateCoords(F)
|
|||
1, 1, 1, &
|
||||
0, 1, 1 ], [3,8])
|
||||
|
||||
|
||||
step = geomSize/real(cells, pReal)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! integration in Fourier space to get fluctuations of cell center discplacements
|
||||
tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = F
|
||||
call utilities_FFTtensorForward()
|
||||
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, grid1Red
|
||||
!$OMP PARALLEL DO
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells1Red
|
||||
if (any([i,j,k+cells3Offset] /= 1)) then
|
||||
vectorField_fourier(1:3,i,j,k) = matmul(tensorField_fourier(1:3,1:3,i,j,k),xi2nd(1:3,i,j,k)) &
|
||||
/ sum(conjg(-xi2nd(1:3,i,j,k))*xi2nd(1:3,i,j,k)) * cmplx(wgt,0.0,pReal)
|
||||
else
|
||||
vectorField_fourier(1:3,i,j,k) = cmplx(0.0,0.0,pReal)
|
||||
endif
|
||||
enddo; enddo; enddo
|
||||
end if
|
||||
end do; end do; end do
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
|
||||
|
||||
|
|
@ -1041,7 +1083,7 @@ subroutine utilities_updateCoords(F)
|
|||
rank_b = modulo(worldrank-1_MPI_INTEGER_KIND,worldsize)
|
||||
|
||||
! send bottom layer to process below
|
||||
call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(1),err_MPI)
|
||||
call MPI_Isend(IPfluct_padded(:,:,:,2), c,MPI_DOUBLE,rank_b,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(1),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,cells3+2),c,MPI_DOUBLE,rank_t,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(2),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
|
|
@ -1049,7 +1091,7 @@ subroutine utilities_updateCoords(F)
|
|||
! send top layer to process above
|
||||
call MPI_Isend(IPfluct_padded(:,:,:,cells3+1),c,MPI_DOUBLE,rank_t,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(3),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(4),err_MPI)
|
||||
call MPI_Irecv(IPfluct_padded(:,:,:,1), c,MPI_DOUBLE,rank_b,1_MPI_INTEGER_KIND,MPI_COMM_WORLD,request(4),err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
|
||||
call MPI_Waitall(4,request,status,err_MPI)
|
||||
|
|
|
|||
31
src/math.f90
31
src/math.f90
|
|
@ -262,9 +262,8 @@ pure function math_identity4th()
|
|||
math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k))
|
||||
enddo
|
||||
#else
|
||||
do i=1,3; do j=1,3; do k=1,3; do l=1,3
|
||||
forall(i=1:3, j=1:3, k=1:3, l=1:3) &
|
||||
math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k))
|
||||
enddo; enddo; enddo; enddo
|
||||
#endif
|
||||
|
||||
end function math_identity4th
|
||||
|
|
@ -338,9 +337,7 @@ pure function math_outer(A,B)
|
|||
math_outer(i,j) = A(i)*B(j)
|
||||
enddo
|
||||
#else
|
||||
do i=1,size(A,1); do j=1,size(B,1)
|
||||
math_outer(i,j) = A(i)*B(j)
|
||||
enddo; enddo
|
||||
forall(i=1:size(A,1), j=1:size(B,1)) math_outer(i,j) = A(i)*B(j)
|
||||
#endif
|
||||
|
||||
end function math_outer
|
||||
|
|
@ -387,9 +384,7 @@ pure function math_mul3333xx33(A,B)
|
|||
math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
|
||||
enddo
|
||||
#else
|
||||
do i=1,3; do j=1,3
|
||||
math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
|
||||
enddo; enddo
|
||||
forall (i=1:3, j=1:3) math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
|
||||
#endif
|
||||
|
||||
end function math_mul3333xx33
|
||||
|
|
@ -411,9 +406,7 @@ pure function math_mul3333xx3333(A,B)
|
|||
math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
|
||||
enddo
|
||||
#else
|
||||
do i=1,3; do j=1,3; do k=1,3; do l=1,3
|
||||
math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
|
||||
enddo; enddo; enddo; enddo
|
||||
forall(i=1:3, j=1:3, k=1:3, l=1:3) math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
|
||||
#endif
|
||||
|
||||
end function math_mul3333xx3333
|
||||
|
|
@ -752,9 +745,7 @@ pure function math_3333to99(m3333)
|
|||
math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
|
||||
enddo
|
||||
#else
|
||||
do i=1,9; do j=1,9
|
||||
math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
|
||||
enddo; enddo
|
||||
forall(i=1:9, j=1:9) math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
|
||||
#endif
|
||||
|
||||
end function math_3333to99
|
||||
|
|
@ -775,9 +766,7 @@ pure function math_99to3333(m99)
|
|||
math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
|
||||
enddo
|
||||
#else
|
||||
do i=1,9; do j=1,9
|
||||
math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
|
||||
enddo; enddo
|
||||
forall(i=1:9, j=1:9) math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
|
||||
#endif
|
||||
|
||||
end function math_99to3333
|
||||
|
|
@ -810,9 +799,7 @@ pure function math_sym3333to66(m3333,weighted)
|
|||
math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
|
||||
enddo
|
||||
#else
|
||||
do i=1,6; do j=1,6
|
||||
math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
|
||||
enddo; enddo
|
||||
forall(i=1:6, j=1:6) math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
|
||||
#endif
|
||||
|
||||
end function math_sym3333to66
|
||||
|
|
@ -950,9 +937,7 @@ pure function math_3333toVoigt66_stiffness(C) result(C_tilde)
|
|||
C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
|
||||
end do
|
||||
#else
|
||||
do i=1,6; do j=1,6
|
||||
C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
|
||||
end do; end do
|
||||
forall(i=1:6, j=1:6) C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
|
||||
#endif
|
||||
|
||||
end function math_3333toVoigt66_stiffness
|
||||
|
|
|
|||
|
|
@ -379,10 +379,9 @@ module function plastic_deltaState(ph, en) result(broken)
|
|||
en
|
||||
logical :: broken
|
||||
|
||||
real(pReal), dimension(3,3) :: &
|
||||
real(pReal), dimension(3,3) :: &
|
||||
Mp
|
||||
integer :: &
|
||||
myOffset, &
|
||||
mySize
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue