223031012
/
DAMASK_EICMD
mirror of https://github.com/achalhp/DAMASK_EICMD.git
1
0
Fork 0
Code Issues Projects Releases Wiki Activity

Merge branch 'fix-bct-slip-systems' into 'development' 

bugfix: wrong definition of bct slip systems

See merge request damask/DAMASK!806
This commit is contained in:
Franz Roters 2023-08-30 13:16:09 +00:00
parent 0520c10c27 3f8a561465
commit a765074a1f
1 changed files with 17 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
src/crystal.f90
View File

@ -1902,7 +1902,7 @@ end function buildInteraction
!> @brief Build a local coordinate system on slip, twin, trans, cleavage systems
!> @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) :: &
active, & !< # of active systems per family
@ -1914,7 +1914,7 @@ function buildCoordinateSystem(active,potential,system,lattice,cOverA)
real(pREAL), intent(in) :: &
cOverA
real(pREAL), dimension(3,3,sum(active)) :: &
buildCoordinateSystem
coordinateSystem
real(pREAL), dimension(3) :: &
direction, normal
@ -1937,10 +1937,14 @@ function buildCoordinateSystem(active,potential,system,lattice,cOverA)
select case(lattice)
case ('cF','cI','tI')
case ('cF','cI')
direction = system(1:3,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')
direction = [ system(1,p)*1.5_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
buildCoordinateSystem(1:3,1,a) = direction/norm2(direction)
buildCoordinateSystem(1:3,2,a) = normal /norm2(normal)
buildCoordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),&
coordinateSystem(1:3,1,a) = direction/norm2(direction)
coordinateSystem(1:3,2,a) = normal /norm2(normal)
coordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),&
normal /norm2(normal))
end do activeSystems
@ -2245,6 +2249,12 @@ subroutine crystal_selfTest
CoSy = buildCoordinateSystem([1],[1],system,'cF',0.0_pREAL)
if (any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
if (any(dNeq(buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'cI',0.0_pReal), &
buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.0_pReal)))) &
error stop 'cI/tI coordinate system'
if (all(dEq( buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.1_pReal + r(1)*0.9_pReal), &
buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.0_pReal)))) &
error stop 'tI coordinate system'
do i = 1, 10
call random_number(C)
C_cF = crystal_symmetrize_C66(C,'cI')