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cleavage systems avaialable as function

This commit is contained in:
Martin Diehl 2018-10-15 22:29:23 +02:00
parent 50b03e0330
commit 2ca7807438
1 changed files with 60 additions and 3 deletions
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63
src/lattice.f90
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@ -2126,9 +2126,7 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
case (2_pInt) ! <11.6>{-1-1.1}
characteristicShear(ir) = 1.0_pReal/cOverA
case (3_pInt) ! <10.-2>{10.1}
characteristicShear(ir) = (4.0_pReal*cOverA*cOverA-9.0_pReal)/4.0_pReal &
/ sqrt(3.0_pReal)/cOverA
!characteristicShear(ir) = (4.0_pReal*cOverA*cOverA-9.0_pReal)/sqrt(48.0_pReal)/cOverA
characteristicShear(ir) = (4.0_pReal*cOverA*cOverA-9.0_pReal)/sqrt(48.0_pReal)/cOverA
case (4_pInt) ! <11.-3>{11.2}
characteristicShear(ir) = 2.0_pReal*(cOverA*cOverA-2.0_pReal)/3.0_pReal/cOverA
end select
@ -2662,6 +2660,65 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
end function lattice_SchmidMatrix_twin
!--------------------------------------------------------------------------------------------------
!> @brief Calculates Schmid matrix for active cleavage systems
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(SchmidMatrix)
use prec, only: &
tol_math_check
use IO, only: &
IO_error
use math, only: &
math_trace33, &
math_tensorproduct33
implicit none
integer(pInt), dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(3,3,3,sum(Ncleavage)) :: SchmidMatrix
real(pReal), intent(in) :: cOverA
real(pReal), dimension(3,3,sum(Ncleavage)) :: coordinateSystem
real(pReal), dimension(:,:), allocatable :: cleavageSystems
integer(pInt), dimension(:), allocatable :: NcleavageMax
integer(pInt) :: i
select case(structure)
case('iso')
NcleavageMax = LATTICE_ISO_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_ISO_SYSTEMCLEAVAGE
case('ort')
NcleavageMax = LATTICE_ORTHO_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_ORTHO_SYSTEMCLEAVAGE
case('fcc')
NcleavageMax = LATTICE_FCC_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_FCC_SYSTEMCLEAVAGE
case('bcc')
NcleavageMax = LATTICE_BCC_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_BCC_SYSTEMCLEAVAGE
case('hex','hexagonal') !ToDo: "No alias policy": long or short?
NcleavageMax = LATTICE_HEX_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_HEX_SYSTEMCLEAVAGE
case default
call IO_error(130_pInt,ext_msg=trim(structure)//' (lattice_SchmidMatrix_cleavage)')
end select
if (any(NcleavageMax(1:size(Ncleavage)) - Ncleavage < 0_pInt)) &
call IO_error(145_pInt,ext_msg='Ncleavage '//trim(structure))
if (any(Ncleavage < 0_pInt)) &
call IO_error(144_pInt,ext_msg='Ncleavage '//trim(structure))
coordinateSystem = buildCoordinateSystem(Ncleavage,NcleavageMax,cleavageSystems,structure,cOverA)
do i = 1, sum(Ncleavage)
SchmidMatrix(1:3,1:3,1,i) = math_tensorproduct33(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i))
SchmidMatrix(1:3,1:3,2,i) = math_tensorproduct33(coordinateSystem(1:3,3,i),coordinateSystem(1:3,2,i))
SchmidMatrix(1:3,1:3,3,i) = math_tensorproduct33(coordinateSystem(1:3,2,i),coordinateSystem(1:3,2,i))
enddo
end function lattice_SchmidMatrix_cleavage
!--------------------------------------------------------------------------------------------------
!> @brief Populates reduced interaction matrix
!--------------------------------------------------------------------------------------------------