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definition of cleavage systems did not work 

bct definition was overly complicated
This commit is contained in:
Martin Diehl 2018-12-13 11:11:45 +01:00
parent 1446e9f4ab
commit 4edaab6da6
1 changed files with 6 additions and 8 deletions
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14
src/lattice.f90
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@ -2639,6 +2639,11 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
f, & !< index of my family f, & !< index of my family
s !< index of my system in current family s !< index of my system in current family
if (trim(structure) == 'bct' .and. cOverA > 2.0_pReal) &
call IO_error(131_pInt,ext_msg='buildCoordinateSystem:'//trim(structure))
if (trim(structure) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
call IO_error(131_pInt,ext_msg='buildCoordinateSystem:'//trim(structure))
a = 0_pInt a = 0_pInt
activeFamilies: do f = 1_pInt,size(active,1) activeFamilies: do f = 1_pInt,size(active,1)
activeSystems: do s = 1_pInt,active(f) activeSystems: do s = 1_pInt,active(f)
@ -2647,13 +2652,12 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
select case(trim(structure)) select case(trim(structure))
case ('fcc','bcc') case ('fcc','bcc','iso','ort','bct')
direction = system(1:3,c) direction = system(1:3,c)
normal = system(4:6,c) normal = system(4:6,c)
case ('hex') case ('hex')
if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) & if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
call IO_error(131_pInt,ext_msg='buildCoordinateSystem:'//trim(structure))
direction = [ system(1,c)*1.5_pReal, & direction = [ system(1,c)*1.5_pReal, &
(system(1,c)+2.0_pReal*system(2,c))*sqrt(0.75_pReal), & (system(1,c)+2.0_pReal*system(2,c))*sqrt(0.75_pReal), &
@ -2663,12 +2667,6 @@ function buildCoordinateSystem(active,complete,system,structure,cOverA)
(system(5,c)+2.0_pReal*system(6,c))/sqrt(3.0_pReal), & (system(5,c)+2.0_pReal*system(6,c))/sqrt(3.0_pReal), &
system(8,c)/cOverA ] ! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a)) system(8,c)/cOverA ] ! plane (hkil)->(h (h+2k)/sqrt(3) l/(c/a))
case ('bct')
if (cOverA > 2.0_pReal) &
call IO_error(131_pInt,ext_msg='buildCoordinateSystem:'//trim(structure))
direction = [system(1:2,c),system(3,c)*cOverA]
normal = [system(4:5,c),system(6,c)/cOverA]
case default case default
call IO_error(137_pInt,ext_msg='buildCoordinateSystem: '//trim(structure)) call IO_error(137_pInt,ext_msg='buildCoordinateSystem: '//trim(structure))