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

we consider indvidual systems, not families

This commit is contained in:
Martin Diehl 2020-01-03 12:00:19 +01:00
parent cba7114dff
commit d81dc01ce0
1 changed files with 10 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

19
src/lattice.f90
View File

@ -2114,8 +2114,8 @@ end function buildInteraction
function buildCoordinateSystem(active,potential,system,structure,cOverA) function buildCoordinateSystem(active,potential,system,structure,cOverA)
integer, dimension(:), intent(in) :: & integer, dimension(:), intent(in) :: &
active, & active, & !< # of active systems per family
potential potential !< # of potential systems per family
real(pReal), dimension(:,:), intent(in) :: & real(pReal), dimension(:,:), intent(in) :: &
system system
character(len=*), intent(in) :: & character(len=*), intent(in) :: &
@ -2308,12 +2308,12 @@ end subroutine buildTransformationSystem
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function getlabels(active,potential,system,structure) result(labels) function getlabels(active,potential,system,structure) result(labels)
integer, dimension(:), intent(in) :: & integer, dimension(:), intent(in) :: &
active, & active, & !< # of active systems per family
potential potential !< # of potential systems per family
real(pReal), dimension(:,:), intent(in) :: & real(pReal), dimension(:,:), intent(in) :: &
system system
character(len=*), intent(in) :: structure !< lattice structure character(len=*), intent(in) :: structure !< lattice structure
character(len=:), dimension(:), allocatable :: labels character(len=:), dimension(:), allocatable :: labels
character(len=:), allocatable :: label character(len=:), allocatable :: label
@ -2335,15 +2335,16 @@ function getlabels(active,potential,system,structure) result(labels)
p = sum(potential(1:f-1))+s p = sum(potential(1:f-1))+s
i = 1 i = 1
label(i:i) = merge('[','<',structure(1:3) /= 'bct') label(i:i) = '['
direction: do j = 1, size(system,1)/2 direction: do j = 1, size(system,1)/2
write(label(i+1:i+2),"(I2.1)") int(system(j,p)) write(label(i+1:i+2),"(I2.1)") int(system(j,p))
label(i+3:i+3) = ' ' label(i+3:i+3) = ' '
i = i + 3 i = i + 3
enddo direction enddo direction
label(i:i) = ']' label(i:i) = ']'
i = i +1 i = i +1
label(i:i) = merge('(','{',structure(1:3) /= 'bct') label(i:i) = '('
normal: do j = size(system,1)/2+1, size(system,1) normal: do j = size(system,1)/2+1, size(system,1)
write(label(i+1:i+2),"(I2.1)") int(system(j,p)) write(label(i+1:i+2),"(I2.1)") int(system(j,p))
label(i+3:i+3) = ' ' label(i+3:i+3) = ' '