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DAMASK_EICMD
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prepare for varying C66 

- check structure centrally
- pure function with guaranteed return/no stop
This commit is contained in:
Martin Diehl 2021-05-24 20:33:50 +02:00
parent f525999f52
commit 299c47fd6f
2 changed files with 16 additions and 14 deletions
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15
src/lattice.f90
View File

@ -1664,22 +1664,21 @@ end function lattice_labels_slip
!--------------------------------------------------------------------------------------------------
!> @brief Return 3x3 tensor with symmetry according to given crystal structure
!--------------------------------------------------------------------------------------------------
function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
pure function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
real(pReal), dimension(3,3) :: T_sym
real(pReal), dimension(3,3), intent(in) :: T
character(len=*), intent(in) :: structure
integer :: k
T_sym = 0.0_pReal
select case(structure)
case('cF','cI')
do k=1,3
T_sym(k,k) = T(1,1)
enddo
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(1,1)
T_sym(3,3) = T(1,1)
case('hP') ! MD TODO: I think that 'tI' has the same symmetry as 'hP' for 2nd order tensors
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(1,1)
@ -1688,8 +1687,6 @@ function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(2,2)
T_sym(3,3) = T(3,3)
case default
call IO_error(137,ext_msg='lattice_applyLatticeSymmetry33: '//trim(structure))
end select
end function lattice_applyLatticeSymmetry33
@ -1699,7 +1696,7 @@ end function lattice_applyLatticeSymmetry33
!> @brief Return stiffness matrix in 6x6 notation with symmetry according to given crystal structure
!> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962
!--------------------------------------------------------------------------------------------------
function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
pure function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
real(pReal), dimension(6,6) :: C66_sym
@ -1730,8 +1727,6 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
C66_sym(1,3) = C66(1,3); C66_sym(2,3) = C66(1,3)
C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4)
C66_sym(6,6) = C66(6,6)
case default
call IO_error(137,ext_msg='applyLatticeSymmetryC66: '//trim(structure))
end select
do i = 1, 6

15
src/phase_mechanical_elastic.f90
View File

@ -21,6 +21,7 @@ module subroutine elastic_init(phases)
phase, &
mech, &
elastic
character(len=:), allocatable :: struct
print'(/,a)', ' <<<+- phase:mechanical:elastic init -+>>>'
@ -34,14 +35,20 @@ module subroutine elastic_init(phases)
if (elastic%get_asString('type') /= 'Hooke') call IO_error(200,ext_msg=elastic%get_asString('type'))
associate(prm => param(ph))
struct = phase%get_asString('lattice')
if (struct /= 'cI' .and. struct /= 'cF' .and. struct /= 'hP' .and. struct /= 'tI') &
call IO_error(137,ext_msg=trim(struct))
prm%C66(1,1) = elastic%get_asFloat('C_11')
prm%C66(1,2) = elastic%get_asFloat('C_12')
prm%C66(4,4) = elastic%get_asFloat('C_44')
prm%C66(1,3) = elastic%get_asFloat('C_13',defaultVal=0.0_pReal)
prm%C66(2,3) = elastic%get_asFloat('C_23',defaultVal=0.0_pReal)
prm%C66(3,3) = elastic%get_asFloat('C_33',defaultVal=0.0_pReal)
prm%C66(6,6) = elastic%get_asFloat('C_66',defaultVal=0.0_pReal)
if (struct == 'hP' .or. struct == 'tI') then
prm%C66(1,3) = elastic%get_asFloat('C_13')
prm%C66(2,3) = elastic%get_asFloat('C_23')
prm%C66(3,3) = elastic%get_asFloat('C_33')
endif
if (struct == 'tI') prm%C66(6,6) = elastic%get_asFloat('C_66')
end associate
enddo