Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development
This commit is contained in:
Philip Eisenlohr
commit
67ac5c7b84
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@ -1557,13 +1557,7 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
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case (400_pInt)
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msg = 'matrix inversion error'
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case (401_pInt)
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msg = 'math_check: quat -> axisAngle -> quat failed'
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case (402_pInt)
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msg = 'math_check: quat -> R -> quat failed'
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case (403_pInt)
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msg = 'math_check: quat -> euler -> quat failed'
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case (404_pInt)
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msg = 'math_check: R -> euler -> R failed'
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msg = 'math_check failed'
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case (405_pInt)
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msg = 'I_TO_HALTON-error: an input base BASE is <= 1'
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case (406_pInt)
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95
src/math.f90
95
src/math.f90
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@ -180,15 +180,11 @@ subroutine math_init
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implicit none
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integer(pInt) :: i
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real(pReal), dimension(3,3) :: R,R2
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real(pReal), dimension(3) :: Eulers,v
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real(pReal), dimension(4) :: q,q2,axisangle,randTest
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real(pReal), dimension(4) :: randTest
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! the following variables are system dependend and shound NOT be pInt
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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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write(6,'(/,a)') ' <<<+- math init -+>>>'
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write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
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#include "compilation_info.f90"
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@ -211,7 +207,7 @@ subroutine math_init
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enddo
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write(6,'(a,I2)') ' size of random seed: ', randSize
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do i =1, randSize
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do i = 1_pInt,randSize
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write(6,'(a,I2,I14)') ' value of random seed: ', i, randInit(i)
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enddo
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write(6,'(a,4(/,26x,f17.14),/)') ' start of random sequence: ', randTest
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@ -221,6 +217,27 @@ subroutine math_init
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call halton_seed_set(int(randInit(1), pInt))
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call halton_ndim_set(3_pInt)
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call math_check()
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end subroutine math_init
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!--------------------------------------------------------------------------------------------------
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!> @brief check correctness of (some) math functions
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!--------------------------------------------------------------------------------------------------
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subroutine math_check
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use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
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use prec, only: tol_math_check
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use numerics, only: &
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fixedSeed
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use IO, only: IO_error, IO_timeStamp
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character(len=64) :: error_msg
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real(pReal), dimension(3,3) :: R,R2
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real(pReal), dimension(3) :: Eulers,v
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real(pReal), dimension(4) :: q,q2,axisangle
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! --- check rotation dictionary ---
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q = math_qRand() ! random quaternion
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@ -230,7 +247,8 @@ subroutine math_init
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q2 = math_axisAngleToQ(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) ) 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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write (error_msg, '(a,e14.6)' ) &
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'quat -> axisAngle -> quat maximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
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call IO_error(401_pInt,ext_msg=error_msg)
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endif
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@ -239,8 +257,9 @@ subroutine math_init
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q2 = math_RtoQ(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) ) 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(402_pInt,ext_msg=error_msg)
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write (error_msg, '(a,e14.6)' ) &
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'quat -> R -> quat maximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
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call IO_error(401_pInt,ext_msg=error_msg)
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endif
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! +++ q -> euler -> q +++
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@ -248,28 +267,46 @@ subroutine math_init
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q2 = math_EulerToQ(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) ) 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(403_pInt,ext_msg=error_msg)
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write (error_msg, '(a,e14.6)' ) &
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'quat -> euler -> quatmaximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
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call IO_error(401_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) ) then
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write (error_msg, '(a,e14.6)' ) 'maximum deviation ',maxval(abs( R-R2))
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call IO_error(404_pInt,ext_msg=error_msg)
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write (error_msg, '(a,e14.6)' ) &
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'R -> euler -> R maximum deviation ',maxval(abs( R-R2))
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call IO_error(401_pInt,ext_msg=error_msg)
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endif
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! +++ check rotation sense of q and R +++
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q = math_qRand() ! random quaternion
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call halton(3_pInt,v) ! random vector
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R = math_qToR(q)
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if (any(abs(math_mul33x3(R,v) - math_qRot(q,v)) > tol_math_check)) then
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write(6,'(a,4(f8.3,1x))') 'q',q
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call IO_error(409_pInt)
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write (error_msg, '(a)' ) 'R(q)*v has different sense than q*v'
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call IO_error(401_pInt,ext_msg=error_msg)
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endif
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end subroutine math_init
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! +++ check vector expansion +++
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if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,3.0_pReal,3.0_pReal,3.0_pReal] - &
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math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1_pInt,2_pInt,3_pInt,0_pInt])) > tol_math_check)) then
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write (error_msg, '(a)' ) 'math_expand [1,2,3] by [1,2,3,0] => [1,2,2,3,3,3]'
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call IO_error(401_pInt,ext_msg=error_msg)
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endif
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if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal] - &
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math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1_pInt,2_pInt])) > tol_math_check)) then
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write (error_msg, '(a)' ) 'math_expand [1,2,3] by [1,2] => [1,2,2]'
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call IO_error(401_pInt,ext_msg=error_msg)
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endif
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if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,1.0_pReal,1.0_pReal,1.0_pReal] - &
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math_expand([1.0_pReal,2.0_pReal],[1_pInt,2_pInt,3_pInt])) > tol_math_check)) then
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write (error_msg, '(a)' ) 'math_expand [1,2] by [1,2,3] => [1,2,2,1,1,1]'
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call IO_error(401_pInt,ext_msg=error_msg)
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endif
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end subroutine math_check
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!--------------------------------------------------------------------------------------------------
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@ -334,6 +371,30 @@ recursive subroutine math_qsort(a, istart, iend)
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end subroutine math_qsort
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!--------------------------------------------------------------------------------------------------
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!> @brief vector expansion
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!> @details takes a set of numbers (a,b,c,...) and corresponding multipliers (x,y,z,...)
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!> to return a vector of x times a, y times b, z times c, ...
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!--------------------------------------------------------------------------------------------------
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pure function math_expand(what,how)
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implicit none
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real(pReal), dimension(:), intent(in) :: what
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integer(pInt), dimension(:), intent(in) :: how
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real(pReal), dimension(sum(how)) :: math_expand
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integer(pInt) :: i,j,o
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o = 0_pInt
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do i = 1, size(how)
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do j = 1, how(i)
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o = o + 1_pInt
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math_expand(o) = what(1+mod(i-1,size(what)))
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enddo
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enddo
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end function math_expand
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!--------------------------------------------------------------------------------------------------
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!> @brief range of integers starting at one
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!--------------------------------------------------------------------------------------------------
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