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bugfix: wrong definition of bct slip systems

This commit is contained in:
Martin Diehl 2023-08-18 19:12:16 +02:00
parent f80a8e7f49
commit 854211a71f
1 changed files with 11 additions and 7 deletions
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16
src/crystal.f90
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@ -1902,7 +1902,7 @@ end function buildInteraction
!> @brief Build a local coordinate system on slip, twin, trans, cleavage systems !> @brief Build a local coordinate system on slip, twin, trans, cleavage systems
!> @details Order: Direction, plane (normal), and common perpendicular !> @details Order: Direction, plane (normal), and common perpendicular
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function buildCoordinateSystem(active,potential,system,lattice,cOverA) function buildCoordinateSystem(active,potential,system,lattice,cOverA) result(coordinateSystem)
integer, dimension(:), intent(in) :: & integer, dimension(:), intent(in) :: &
active, & !< # of active systems per family active, & !< # of active systems per family
@ -1914,7 +1914,7 @@ function buildCoordinateSystem(active,potential,system,lattice,cOverA)
real(pREAL), intent(in) :: & real(pREAL), intent(in) :: &
cOverA cOverA
real(pREAL), dimension(3,3,sum(active)) :: & real(pREAL), dimension(3,3,sum(active)) :: &
buildCoordinateSystem coordinateSystem
real(pREAL), dimension(3) :: & real(pREAL), dimension(3) :: &
direction, normal direction, normal
@ -1937,10 +1937,14 @@ function buildCoordinateSystem(active,potential,system,lattice,cOverA)
select case(lattice) select case(lattice)
case ('cF','cI','tI') case ('cF','cI')
direction = system(1:3,p) direction = system(1:3,p)
normal = system(4:6,p) normal = system(4:6,p)
case ('tI')
direction = [ system(1,p), system(2,p), system(3,p)*cOverA ]
normal = [ system(4,p), system(5,p), system(6,p)/cOverA ]
case ('hP') case ('hP')
direction = [ system(1,p)*1.5_pREAL, & direction = [ system(1,p)*1.5_pREAL, &
(system(1,p)+2.0_pREAL*system(2,p))*sqrt(0.75_pREAL), & (system(1,p)+2.0_pREAL*system(2,p))*sqrt(0.75_pREAL), &
@ -1954,9 +1958,9 @@ function buildCoordinateSystem(active,potential,system,lattice,cOverA)
end select end select
buildCoordinateSystem(1:3,1,a) = direction/norm2(direction) coordinateSystem(1:3,1,a) = direction/norm2(direction)
buildCoordinateSystem(1:3,2,a) = normal /norm2(normal) coordinateSystem(1:3,2,a) = normal /norm2(normal)
buildCoordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),& coordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),&
normal /norm2(normal)) normal /norm2(normal))
end do activeSystems end do activeSystems