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no need to expand, is a property of the family

This commit is contained in:
Martin Diehl 2023-11-20 19:31:56 +01:00
parent 56ae726f05
commit b77a4145d0
1 changed files with 6 additions and 27 deletions
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33
src/crystal.f90
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@ -432,37 +432,17 @@ function crystal_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
integer :: & integer :: &
a, & !< index of active system a, & !< index of active system
p, & !< index in potential system list
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
integer, dimension(HP_NTWIN), parameter :: & integer, dimension(size(HP_NTWINSYSTEM)), parameter :: &
HP_SHEARTWIN = reshape( [& HP_SHEARTWIN = [&
1, & ! <-10.1>{10.2} 1, & ! <-10.1>{10.2}
1, &
1, &
1, &
1, &
1, &
2, & ! <11.6>{-1-1.1} 2, & ! <11.6>{-1-1.1}
2, &
2, &
2, &
2, &
2, &
3, & ! <10.-2>{10.1} 3, & ! <10.-2>{10.1}
3, & 4 & ! <11.-3>{11.2}
3, & ] !< indicator to formulas below
3, &
3, &
3, &
4, & ! <11.-3>{11.2}
4, &
4, &
4, &
4, &
4 &
],[HP_NTWIN]) !< indicator to formulas below
a = 0 a = 0
myFamilies: do f = 1,size(Ntwin,1) myFamilies: do f = 1,size(Ntwin,1)
@ -474,8 +454,7 @@ function crystal_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
case('hP') case('hP')
if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) & if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) &
call IO_error(131,ext_msg='crystal_characteristicShear_Twin') call IO_error(131,ext_msg='crystal_characteristicShear_Twin')
p = sum(HP_NTWINSYSTEM(1:f-1))+s select case(HP_SHEARTWIN(f)) ! from Christian & Mahajan 1995 p.29
select case(HP_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
case (1) ! <-10.1>{10.2} case (1) ! <-10.1>{10.2}
characteristicShear(a) = (3.0_pREAL-cOverA**2)/sqrt(3.0_pREAL)/CoverA characteristicShear(a) = (3.0_pREAL-cOverA**2)/sqrt(3.0_pREAL)/CoverA
case (2) ! <11.6>{-1-1.1} case (2) ! <11.6>{-1-1.1}