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DAMASK_EICMD
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ensuring correct lattice symmetries

This commit is contained in:
Martin Diehl 2021-05-25 06:05:51 +02:00
parent ebd6c35564
commit 24e862105c
2 changed files with 39 additions and 10 deletions
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48
src/lattice.f90
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@ -2228,11 +2228,13 @@ subroutine selfTest
real(pReal), dimension(:,:,:), allocatable :: CoSy
real(pReal), dimension(:,:), allocatable :: system
real(pReal), dimension(6,6) :: C
real(pReal), dimension(6,6) :: C, C_cF, C_cI, C_hP, C_tI
real(pReal), dimension(3,3) :: T, T_cF, T_cI, T_hP, T_tI
real(pReal), dimension(2) :: r
real(pReal) :: lambda
integer :: i
call random_number(r)
system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
@ -2241,14 +2243,42 @@ subroutine selfTest
do i = 1, 10
call random_number(C)
if (any(dNeq(applyLatticeSymmetryC66(C,'cI'),transpose(applyLatticeSymmetryC66(C,'cF'))))) &
error stop 'applyLatticeSymmetryC66/cI-cF'
if (any(dNeq(applyLatticeSymmetryC66(C,'cF'),transpose(applyLatticeSymmetryC66(C,'cI'))))) &
error stop 'applyLatticeSymmetryC66/cF-cI'
if (any(dNeq(applyLatticeSymmetryC66(C,'hP'),transpose(applyLatticeSymmetryC66(C,'hP'))))) &
error stop 'applyLatticeSymmetryC66/hP'
if (any(dNeq(applyLatticeSymmetryC66(C,'tI'),transpose(applyLatticeSymmetryC66(C,'tI'))))) &
error stop 'applyLatticeSymmetryC66/tI'
C_cF = applyLatticeSymmetryC66(C,'cI')
C_cI = applyLatticeSymmetryC66(C,'cF')
C_hP = applyLatticeSymmetryC66(C,'hP')
C_tI = applyLatticeSymmetryC66(C,'tI')
if (any(dNeq(C_cI,transpose(C_cF)))) error stop 'SymmetryC66/cI-cF'
if (any(dNeq(C_cF,transpose(C_cI)))) error stop 'SymmetryC66/cF-cI'
if (any(dNeq(C_hP,transpose(C_hP)))) error stop 'SymmetryC66/hP'
if (any(dNeq(C_tI,transpose(C_tI)))) error stop 'SymmetryC66/tI'
if (any(dNeq(C(1,1),[C_cF(1,1),C_cF(2,2),C_cF(3,3)]))) error stop 'SymmetryC_11-22-33/c'
if (any(dNeq(C(1,2),[C_cF(1,2),C_cF(1,3),C_cF(2,3)]))) error stop 'SymmetryC_12-13-23/c'
if (any(dNeq(C(4,4),[C_cF(4,4),C_cF(5,5),C_cF(6,6)]))) error stop 'SymmetryC_44-55-66/c'
if (any(dNeq(C(1,1),[C_hP(1,1),C_hP(2,2)]))) error stop 'SymmetryC_11-22/hP'
if (any(dNeq(C(1,3),[C_hP(1,3),C_hP(2,3)]))) error stop 'SymmetryC_13-23/hP'
if (any(dNeq(C(4,4),[C_hP(4,4),C_hP(5,5)]))) error stop 'SymmetryC_44-55/hP'
if (any(dNeq(C(1,1),[C_tI(1,1),C_tI(2,2)]))) error stop 'SymmetryC_11-22/tI'
if (any(dNeq(C(1,3),[C_tI(1,3),C_tI(2,3)]))) error stop 'SymmetryC_13-23/tI'
if (any(dNeq(C(4,4),[C_tI(4,4),C_tI(5,5)]))) error stop 'SymmetryC_44-55/tI'
call random_number(T)
T_cF = lattice_applyLatticeSymmetry33(T,'cI')
T_cI = lattice_applyLatticeSymmetry33(T,'cF')
T_hP = lattice_applyLatticeSymmetry33(T,'hP')
T_tI = lattice_applyLatticeSymmetry33(T,'tI')
if (any(dNeq0(T_cF) .and. math_I3<1.0_pReal)) error stop 'Symmetry33/c'
if (any(dNeq0(T_hP) .and. math_I3<1.0_pReal)) error stop 'Symmetry33/hP'
if (any(dNeq0(T_tI) .and. math_I3<1.0_pReal)) error stop 'Symmetry33/tI'
if (any(dNeq(T(1,1),[T_cI(1,1),T_cI(2,2),T_cI(3,3)]))) error stop 'Symmetry33_11-22-33/c'
if (any(dNeq(T(1,1),[T_hP(1,1),T_hP(2,2)]))) error stop 'Symmetry33_11-22/hP'
!if (any(dNeq(T(1,1),[T_tI(1,1),T_tI(2,2)))) error stop 'Symmetry33_11-22/tI'
enddo
call random_number(C)

1
src/phase_mechanical_elastic.f90
View File

@ -45,7 +45,6 @@ module subroutine elastic_init(phases)
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')