diff --git a/VERSION b/VERSION index 1485aa8b8..346a2ab96 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -3.0.0-alpha6-285-g4d131ec7b +3.0.0-alpha6-291-g7d18ed307 diff --git a/src/lattice.f90 b/src/lattice.f90 index 79e3c1615..afff2a309 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1966,8 +1966,8 @@ end function buildCoordinateSystem !-------------------------------------------------------------------------------------------------- !> @brief Helper function to define transformation systems ! Needed to calculate Schmid matrix and rotated stiffness matrices. -! @details: use c/a for cF -> cI transformation -! use a_cX for cF -> hP transformation +! @details: use c/a for cF -> hP transformation +! use a_cX for cF -> cI transformation !-------------------------------------------------------------------------------------------------- subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_cF,a_cI) diff --git a/src/math.f90 b/src/math.f90 index 75b9ddea2..94ad2c48d 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -127,8 +127,10 @@ pure recursive subroutine math_sort(a, istart, iend, sortDim) integer, dimension(:,:), intent(inout) :: a integer, intent(in),optional :: istart,iend, sortDim + integer :: ipivot,s,e,d + if (present(istart)) then s = istart else @@ -164,9 +166,11 @@ pure recursive subroutine math_sort(a, istart, iend, sortDim) integer, dimension(:,:), intent(inout) :: a integer, intent(out) :: p ! Pivot element integer, intent(in) :: istart,iend,sort - integer, dimension(size(a,1)) :: tmp + + integer, dimension(size(a,1)) :: tmp integer :: i,j + do ! find the first element on the right side less than or equal to the pivot point do j = iend, istart, -1 @@ -204,8 +208,10 @@ pure function math_expand(what,how) real(pReal), dimension(:), intent(in) :: what integer, dimension(:), intent(in) :: how real(pReal), dimension(sum(how)) :: math_expand + integer :: i + if (sum(how) == 0) return do i = 1, size(how) @@ -221,9 +227,11 @@ end function math_expand pure function math_range(N) integer, intent(in) :: N !< length of range - integer :: i integer, dimension(N) :: math_range + integer :: i + + math_range = [(i,i=1,N)] end function math_range @@ -235,9 +243,11 @@ end function math_range pure function math_eye(d) integer, intent(in) :: d !< tensor dimension - integer :: i real(pReal), dimension(d,d) :: math_eye + integer :: i + + math_eye = 0.0_pReal do i=1,d math_eye(i,i) = 1.0_pReal @@ -302,6 +312,7 @@ real(pReal) pure function math_delta(i,j) integer, intent (in) :: i,j + math_delta = merge(0.0_pReal, 1.0_pReal, i /= j) end function math_delta @@ -315,6 +326,7 @@ pure function math_cross(A,B) real(pReal), dimension(3), intent(in) :: A,B real(pReal), dimension(3) :: math_cross + math_cross = [ A(2)*B(3) -A(3)*B(2), & A(3)*B(1) -A(1)*B(3), & A(1)*B(2) -A(2)*B(1) ] @@ -329,6 +341,7 @@ pure function math_outer(A,B) real(pReal), dimension(:), intent(in) :: A,B real(pReal), dimension(size(A,1),size(B,1)) :: math_outer + integer :: i,j @@ -351,6 +364,7 @@ real(pReal) pure function math_inner(A,B) real(pReal), dimension(:), intent(in) :: A real(pReal), dimension(size(A,1)), intent(in) :: B + math_inner = sum(A*B) end function math_inner @@ -363,6 +377,7 @@ real(pReal) pure function math_tensordot(A,B) real(pReal), dimension(3,3), intent(in) :: A,B + math_tensordot = sum(A*B) end function math_tensordot @@ -376,6 +391,7 @@ pure function math_mul3333xx33(A,B) real(pReal), dimension(3,3,3,3), intent(in) :: A real(pReal), dimension(3,3), intent(in) :: B real(pReal), dimension(3,3) :: math_mul3333xx33 + integer :: i,j @@ -395,11 +411,12 @@ end function math_mul3333xx33 !-------------------------------------------------------------------------------------------------- pure function math_mul3333xx3333(A,B) - integer :: i,j,k,l real(pReal), dimension(3,3,3,3), intent(in) :: A real(pReal), dimension(3,3,3,3), intent(in) :: B real(pReal), dimension(3,3,3,3) :: math_mul3333xx3333 + integer :: i,j,k,l + #ifndef __INTEL_COMPILER do concurrent(i=1:3, j=1:3, k=1:3, l=1:3) @@ -424,6 +441,7 @@ pure function math_exp33(A,n) real(pReal) :: invFac integer :: n_,i + if (present(n)) then n_ = n else @@ -456,6 +474,7 @@ pure function math_inv33(A) real(pReal) :: DetA logical :: error + call math_invert33(math_inv33,DetA,error,A) if (error) math_inv33 = 0.0_pReal @@ -474,6 +493,7 @@ pure subroutine math_invert33(InvA, DetA, error, A) logical, intent(out) :: error real(pReal), dimension(3,3), intent(in) :: A + InvA(1,1) = A(2,2) * A(3,3) - A(2,3) * A(3,2) InvA(2,1) = -A(2,1) * A(3,3) + A(2,3) * A(3,1) InvA(3,1) = A(2,1) * A(3,2) - A(2,2) * A(3,1) @@ -504,7 +524,7 @@ end subroutine math_invert33 !-------------------------------------------------------------------------------------------------- pure function math_invSym3333(A) - real(pReal),dimension(3,3,3,3) :: math_invSym3333 + real(pReal),dimension(3,3,3,3) :: math_invSym3333 real(pReal),dimension(3,3,3,3),intent(in) :: A @@ -513,6 +533,7 @@ pure function math_invSym3333(A) real(pReal), dimension(6*6) :: work integer :: ierr_i, ierr_f + temp66 = math_sym3333to66(A) call dgetrf(6,6,temp66,6,ipiv6,ierr_i) call dgetri(6,temp66,6,ipiv6,work,size(work,1),ierr_f) @@ -538,6 +559,7 @@ pure subroutine math_invert(InvA, error, A) real(pReal), dimension(size(A,1)**2) :: work integer :: ierr + invA = A call dgetrf(size(A,1),size(A,1),invA,size(A,1),ipiv,ierr) error = (ierr /= 0) @@ -555,6 +577,7 @@ pure function math_symmetric33(m) real(pReal), dimension(3,3) :: math_symmetric33 real(pReal), dimension(3,3), intent(in) :: m + math_symmetric33 = 0.5_pReal * (m + transpose(m)) end function math_symmetric33 @@ -568,6 +591,7 @@ pure function math_skew33(m) real(pReal), dimension(3,3) :: math_skew33 real(pReal), dimension(3,3), intent(in) :: m + math_skew33 = m - math_symmetric33(m) end function math_skew33 @@ -581,6 +605,7 @@ pure function math_spherical33(m) real(pReal), dimension(3,3) :: math_spherical33 real(pReal), dimension(3,3), intent(in) :: m + math_spherical33 = math_I3 * math_trace33(m)/3.0_pReal end function math_spherical33 @@ -594,6 +619,7 @@ pure function math_deviatoric33(m) real(pReal), dimension(3,3) :: math_deviatoric33 real(pReal), dimension(3,3), intent(in) :: m + math_deviatoric33 = m - math_spherical33(m) end function math_deviatoric33 @@ -606,6 +632,7 @@ real(pReal) pure function math_trace33(m) real(pReal), dimension(3,3), intent(in) :: m + math_trace33 = m(1,1) + m(2,2) + m(3,3) end function math_trace33 @@ -618,6 +645,7 @@ real(pReal) pure function math_det33(m) real(pReal), dimension(3,3), intent(in) :: m + math_det33 = m(1,1)* (m(2,2)*m(3,3)-m(2,3)*m(3,2)) & - m(1,2)* (m(2,1)*m(3,3)-m(2,3)*m(3,1)) & + m(1,3)* (m(2,1)*m(3,2)-m(2,2)*m(3,1)) @@ -632,6 +660,7 @@ real(pReal) pure function math_detSym33(m) real(pReal), dimension(3,3), intent(in) :: m + math_detSym33 = -(m(1,1)*m(2,3)**2 + m(2,2)*m(1,3)**2 + m(3,3)*m(1,2)**2) & + m(1,1)*m(2,2)*m(3,3) + 2.0_pReal * m(1,2)*m(1,3)*m(2,3) @@ -761,6 +790,7 @@ pure function math_99to3333(m99) integer :: i,j + #ifndef __INTEL_COMPILER do concurrent(i=1:9, j=1:9) math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j) @@ -1012,6 +1042,7 @@ pure subroutine math_eigh33(w,v,m) real(pReal) :: T, U, norm, threshold logical :: error + w = math_eigvalsh33(m) v(1:3,2) = [ m(1, 2) * m(2, 3) - m(1, 3) * m(2, 2), & @@ -1066,6 +1097,7 @@ pure function math_rotationalPart(F) result(R) I_F ! first two invariants of F real(pReal) :: x,Phi + C = matmul(transpose(F),F) I_C = math_invariantsSym33(C) I_F = [math_trace33(F), 0.5*(math_trace33(F)**2 - math_trace33(matmul(F,F)))] @@ -1105,6 +1137,7 @@ pure function math_eigvalsh(m) integer :: ierr real(pReal), dimension(size(m,1)**2) :: work + m_= m ! copy matrix to input (will be destroyed) call dsyev('N','U',size(m,1),m_,size(m,1),math_eigvalsh,work,size(work,1),ierr) if (ierr /= 0) math_eigvalsh = IEEE_value(1.0_pReal,IEEE_quiet_NaN) @@ -1126,6 +1159,7 @@ pure function math_eigvalsh33(m) real(pReal) :: P, Q, rho, phi real(pReal), parameter :: TOL=1.e-14_pReal + I = math_invariantsSym33(m) ! invariants are coefficients in characteristic polynomial apart for the sign of c0 and c2 in http://arxiv.org/abs/physics/0610206 P = I(2)-I(1)**2/3.0_pReal ! different from http://arxiv.org/abs/physics/0610206 (this formulation was in DAMASK) @@ -1157,6 +1191,7 @@ pure function math_invariantsSym33(m) real(pReal), dimension(3,3), intent(in) :: m real(pReal), dimension(3) :: math_invariantsSym33 + math_invariantsSym33(1) = math_trace33(m) math_invariantsSym33(2) = m(1,1)*m(2,2) + m(1,1)*m(3,3) + m(2,2)*m(3,3) & -(m(1,2)**2 + m(1,3)**2 + m(2,3)**2)