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Merge pull request #13 from aselimov/ft--opt-dislloop

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Square loop option
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aselimov 2020-01-27 10:18:15 -05:00 committed by GitHub
commit 071e8169b9
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1 changed files with 41 additions and 26 deletions
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src/opt_disl.f90
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@ -291,36 +291,51 @@ module opt_disl
a3 = 3 a3 = 3
end select end select
!Calculate loop perimeter if(loop_radius < 0.0_dp) then
perimeter = 2.0_dp*pi*loop_radius xLoop(:,:) = 0.d0
xLoop(1,a1) = centroid(1) - loop_radius
xLoop(1,a2) = centroid(2) - loop_radius
xLoop(1,a3) = centroid(3)
xLoop(2,a1) = centroid(1) + loop_radius
xLoop(2,a2) = centroid(2) - loop_radius
xLoop(2,a3) = centroid(3)
xLoop(3,a1) = centroid(1) + loop_radius
xLoop(3,a2) = centroid(2) + loop_radius
xLoop(3,a3) = centroid(3)
xLoop(4,a1) = centroid(1) - loop_radius
xLoop(4,a2) = centroid(2) + loop_radius
xLoop(4,a3) = centroid(3)
else
!Calculate loop perimeter
perimeter = 2.0_dp*pi*loop_radius
!Define the number of points forming the loop !Define the number of points forming the loop
! The following criteria are used as a trade-off between ! The following criteria are used as a trade-off between
! good accuracy and computational efficiency: ! good accuracy and computational efficiency:
! - each dislocation segment should have a length of 5 angströms; ! - each dislocation segment should have a length of 5 angströms;
! - the loop should contain at least 3 points ! - the loop should contain at least 3 points
! (for very small loops, this will result in segments shorter than 5 A); ! (for very small loops, this will result in segments shorter than 5 A);
! - there should not be more than 100 points ! - there should not be more than 100 points
! (for very large loops, this will result in segments longer than 5 A). ! (for very large loops, this will result in segments longer than 5 A).
Npoints = MAX( 3 , MIN( NINT(perimeter/5.d0) , 100 ) ) Npoints = MAX( 3 , MIN( NINT(perimeter/5.d0) , 100 ) )
!angle between two consecutive points !angle between two consecutive points
theta = 2.0_dp*pi / dble(Npoints) theta = 2.0_dp*pi / dble(Npoints)
!allocate xLoop !allocate xLoop
allocate(xLoop(Npoints,3)) allocate(xLoop(Npoints,3))
xLoop(:,:) = 0.0_dp xLoop(:,:) = 0.0_dp
!Calculate the position of each point in the loop
angle = 0.0_dp
do i = 1, size(xLoop,1)
xLoop(i,a1) = centroid(a1) + loop_radius*dcos(angle)
xLoop(i,a2) = centroid(a2) + loop_radius*dsin(angle)
xLoop(i,a3) = centroid(a3)
! Increment angle for next point
angle = angle + theta
end do
!Calculate the position of each point in the loop
angle = 0.0_dp
do i = 1, size(xLoop,1)
xLoop(i,a1) = centroid(a1) + loop_radius*dcos(angle)
xLoop(i,a2) = centroid(a2) + loop_radius*dsin(angle)
xLoop(i,a3) = centroid(a3)
! Increment angle for next point
angle = angle + theta
end do
end if
!Now actually calculate the displacement created by a loop for every atom !Now actually calculate the displacement created by a loop for every atom
do i = 1, atom_num do i = 1, atom_num
u = 0.0_dp u = 0.0_dp