corrected curl_fft subroutine
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3c87d20353
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a13aeb045f
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@ -151,6 +151,7 @@ real(pReal), dimension(4,36), parameter :: math_symOperations = &
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integer :: randSize ! gfortran requires a variable length to compile
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integer, dimension(:), allocatable :: randInit ! if recalculations of former randomness (with given seed) is necessary
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! comment the first random_seed call out, set randSize to 1, and use ifort
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character(len=64) :: error_msg
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!$OMP CRITICAL (write2out)
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write(6,*)
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write(6,*) '<<<+- math init -+>>>'
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@ -194,28 +195,36 @@ real(pReal), dimension(4,36), parameter :: math_symOperations = &
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axisangle = math_QuaternionToAxisAngle(q);
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q2 = math_AxisAngleToQuaternion(axisangle(1:3),axisangle(4))
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if ( any(abs( q-q2) > tol_math_check) .and. &
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any(abs(-q-q2) > tol_math_check) ) &
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call IO_error(670_pInt)
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any(abs(-q-q2) > tol_math_check) ) then
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write (error_msg, '(a,e14.6)' ) 'maximum deviation',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
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call IO_error(670_pInt,ext_msg=error_msg)
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endif
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! +++ q -> R -> q +++
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R = math_QuaternionToR(q);
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q2 = math_RToQuaternion(R)
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if ( any(abs( q-q2) > tol_math_check) .and. &
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any(abs(-q-q2) > tol_math_check) ) &
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call IO_error(671_pInt)
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any(abs(-q-q2) > tol_math_check) ) then
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write (error_msg, '(a,e14.6)' ) 'maximum deviation',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
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call IO_error(671_pInt,ext_msg=error_msg)
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endif
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! +++ q -> euler -> q +++
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Eulers = math_QuaternionToEuler(q);
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q2 = math_EulerToQuaternion(Eulers)
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if ( any(abs( q-q2) > tol_math_check) .and. &
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any(abs(-q-q2) > tol_math_check) ) &
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call IO_error(672_pInt)
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any(abs(-q-q2) > tol_math_check) ) then
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write (error_msg, '(a,e14.6)' ) 'maximum deviation',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
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call IO_error(672_pInt,ext_msg=error_msg)
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endif
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! +++ R -> euler -> R +++
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Eulers = math_RToEuler(R);
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R2 = math_EulerToR(Eulers)
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if ( any(abs( R-R2) > tol_math_check) ) &
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call IO_error(673_pInt)
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if ( any(abs( R-R2) > tol_math_check) ) then
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write (error_msg, '(a,e14.6)' ) 'maximum deviation',maxval(abs( R-R2))
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call IO_error(673_pInt,ext_msg=error_msg)
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endif
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ENDSUBROUTINE math_init
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@ -3311,9 +3320,9 @@ subroutine curl_fft(res,geomdim,vec_tens,field,curl)
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integer(pInt), intent(in), dimension(3) :: res
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real(pReal), intent(in), dimension(3) :: geomdim
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integer(pInt), intent(in) :: vec_tens
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real(pReal), intent(in), dimension(res(1), res(2),res(3),3,vec_tens) :: field
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real(pReal), intent(in), dimension(res(1), res(2),res(3),vec_tens,3) :: field
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! output variables
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real(pReal), intent(out), dimension(res(1), res(2),res(3),3,vec_tens) :: curl
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real(pReal), intent(out), dimension(res(1), res(2),res(3),vec_tens,3) :: curl
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! variables with dimension depending on input
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real(pReal), dimension(res(1)/2_pInt+1_pInt,res(2),res(3),3) :: xi
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! allocatable arrays for fftw c routines
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@ -3325,23 +3334,26 @@ subroutine curl_fft(res,geomdim,vec_tens,field,curl)
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complex(pReal), dimension(:,:,:,:,:), pointer :: curl_complex
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! other variables
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integer(pInt) i, j, k, l, res1_red
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complex(pReal), parameter :: img =cmplx(0.0_pReal,1.0_pReal)
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integer(pInt), dimension(3) :: k_s,cutting_freq
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real(pReal) :: wgt
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complex(pReal), parameter :: img = cmplx(0.0_pReal,1.0_pReal)
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if (debug_verbosity) then
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print*, 'Calculating curl of vector/tensor field'
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print '(a,/,e12.5,e12.5,e12.5)', ' Dimension:', geomdim
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print '(a,/,i5,i5,i5)', ' Resolution:', res
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print '(a,e12.5,e12.5,e12.5)', ' Dimension: ', geomdim
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print '(a,i5,i5,i5)', ' Resolution:', res
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endif
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wgt = 1.0_pReal/real(res(1)*res(2)*res(3),pReal)
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res1_red = res(1)/2_pInt + 1_pInt ! size of complex array in first dimension (c2r, r2c)
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if (pReal /= C_DOUBLE .or. pInt /= C_INT) call IO_error(error_ID=102)
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call fftw_set_timelimit(fftw_timelimit)
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field_fftw = fftw_alloc_complex(int(res1_red *res(2)*res(3)*vec_tens*3_pInt,C_SIZE_T)) !C_SIZE_T is of type integer(8)
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call c_f_pointer(field_fftw, field_real, [res(1)+2_pInt,res(2),res(3),3,vec_tens])
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call c_f_pointer(field_fftw, field_complex,[res1_red ,res(2),res(3),3,vec_tens])
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call c_f_pointer(field_fftw, field_real, [res(1)+2_pInt,res(2),res(3),vec_tens,3])
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call c_f_pointer(field_fftw, field_complex,[res1_red ,res(2),res(3),vec_tens,3])
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curl_fftw = fftw_alloc_complex(int(res1_red *res(2)*res(3)*vec_tens*3_pInt,C_SIZE_T)) !C_SIZE_T is of type integer(8)
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call c_f_pointer(curl_fftw, curl_real, [res(1)+2_pInt,res(2),res(3),3,vec_tens])
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call c_f_pointer(curl_fftw, curl_complex, [res1_red ,res(2),res(3),3,vec_tens])
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call c_f_pointer(curl_fftw, curl_real, [res(1)+2_pInt,res(2),res(3),vec_tens,3])
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call c_f_pointer(curl_fftw, curl_complex, [res1_red ,res(2),res(3),vec_tens,3])
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fftw_forth = fftw_plan_many_dft_r2c(3,(/res(3),res(2) ,res(1)/),vec_tens*3_pInt,& ! dimensions , length in each dimension in reversed order
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field_real,(/res(3),res(2) ,res(1)+2_pInt/),& ! input data , physical length in each dimension in reversed order
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@ -3357,29 +3369,48 @@ subroutine curl_fft(res,geomdim,vec_tens,field,curl)
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
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field_real(i,j,k,1:3,1:vec_tens) = field(i,j,k,1:3,1:vec_tens) ! ensure that data is aligned properly (fftw_alloc)
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field_real(i,j,k,1:vec_tens,1:3) = field(i,j,k,1:vec_tens,1:3) ! ensure that data is aligned properly (fftw_alloc)
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enddo; enddo; enddo
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call fftw_execute_dft_r2c(fftw_forth, field_real, field_complex)
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do k = 0_pInt, res(3)-1_pInt
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do j = 0_pInt, res(2)-1_pInt
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do i = 0_pInt, res(1)/2_pInt
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xi(i+1_pInt,j+1_pInt,k+1_pInt,1:3) = real((/i,j,k/), pReal)/geomdim
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if(k==res(3)/2_pInt) xi(i+1_pInt,j+1_pInt,k+1_pInt,3)= 0.0_pReal ! set highest frequencies to zero
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if(j==res(2)/2_pInt) xi(i+1_pInt,j+1_pInt,k+1_pInt,2)= 0.0_pReal
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if(i==res(1)/2_pInt) xi(i+1_pInt,j+1_pInt,k+1_pInt,1)= 0.0_pReal
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do k = 1_pInt, res(3) ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
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k_s(3) = k - 1_pInt
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if(k > res(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - res(3)
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do j = 1_pInt, res(2)
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k_s(2) = j - 1_pInt
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if(j > res(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - res(2)
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do i = 1, res1_red
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k_s(1) = i - 1_pInt
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xi(i,j,k,3) = real(k_s(3), pReal)/geomdim(3)
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xi(i,j,k,2) = real(k_s(2), pReal)/geomdim(2)
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xi(i,j,k,1) = real(k_s(1), pReal)/geomdim(1)
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enddo; enddo; enddo
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!remove the given highest frequencies for calculation of the gamma operator
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cutting_freq = (/0_pInt,0_pInt,0_pInt/) ! for 0,0,0, just the highest freq. is removed
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xi( res(1)/2_pInt+1_pInt-cutting_freq(1):res1_red , 1:res(2) , 1:res(3) , 1 ) = 0.0_pReal
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xi(1:res1_red , res(2)/2_pInt+1_pInt-cutting_freq(2):res(2)/2_pInt+1_pInt+cutting_freq(2) , 1:res(3) , 2) = 0.0_pReal
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xi(1:res1_red , 1:res(2) , res(3)/2_pInt+1_pInt-cutting_freq(3):res(3)/2_pInt+1_pInt+cutting_freq(3) , 3) = 0.0_pReal
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! do k = 1_pInt ,res(3); do j = 1_pInt ,res(2); do i = 1_pInt, res1_red
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! if((k > res(3)/2_pInt - cutting_freq(3)).and.(k <= res(3)/2_pInt + 1_pInt + cutting_freq(3))) xi(i,j,k,3) = 0.0_pReal
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! if((j > res(2)/2_pInt - cutting_freq(2)).and.(j <= res(2)/2_pInt + 1_pInt + cutting_freq(2))) xi(i,j,k,2) = 0.0_pReal
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! if((i > res(1)/2_pInt - cutting_freq(1)).and.(i <= res(1)/2_pInt + 1_pInt + cutting_freq(1))) xi(i,j,k,1) = 0.0_pReal
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! enddo; enddo; enddo
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curl_complex = 0.0_pReal
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do k = 1, res(3)
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do j = 1, res(2)
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do i = 1, res1_red
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do l = 1, vec_tens
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curl_complex(i,j,k,1,l) =( field_complex(i,j,k,3,l)*xi(i,j,k,2) - field_complex(i,j,k,2,l)*xi(i,j,k,3))&
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! curl_complex(i,j,k,l,1) = field_complex(i,j,k,l,1)
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! curl_complex(i,j,k,l,2) = field_complex(i,j,k,l,2)
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! curl_complex(i,j,k,l,3) = field_complex(i,j,k,l,3)
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curl_complex(i,j,k,l,1) = ( field_complex(i,j,k,l,3)*xi(i,j,k,2) - field_complex(i,j,k,l,2)*xi(i,j,k,3) )&
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*img*pi*2.0_pReal
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curl_complex(i,j,k,2,l) =(- field_complex(i,j,k,3,l)*xi(i,j,k,1) + field_complex(i,j,k,1,l)*xi(i,j,k,3))&
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curl_complex(i,j,k,l,2) = (- field_complex(i,j,k,l,3)*xi(i,j,k,1) + field_complex(i,j,k,l,1)*xi(i,j,k,3) )&
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*img*pi*2.0_pReal
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curl_complex(i,j,k,3,l) =( field_complex(i,j,k,2,l)*xi(i,j,k,1) - field_complex(i,j,k,1,l)*xi(i,j,k,2))&
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curl_complex(i,j,k,l,3) = ( field_complex(i,j,k,l,2)*xi(i,j,k,1) - field_complex(i,j,k,l,1)*xi(i,j,k,2) )&
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*img*pi*2.0_pReal
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enddo
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@ -3387,9 +3418,11 @@ subroutine curl_fft(res,geomdim,vec_tens,field,curl)
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call fftw_execute_dft_c2r(fftw_back, curl_complex, curl_real)
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
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curl(i,j,k,1:3,1:vec_tens) = curl_real(i,j,k,1:3,1:vec_tens) ! ensure that data is aligned properly (fftw_alloc)
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curl(i,j,k,1:vec_tens,1:3) = curl_real(i,j,k,1:vec_tens,1:3) ! ensure that data is aligned properly (fftw_alloc)
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enddo; enddo; enddo
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curl = curl * wgt
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end subroutine curl_fft
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