Added right hand rule check to orientation in mode_create

This commit is contained in:
Alex Selimov 2020-02-20 17:15:30 -05:00
parent 9702ec85e9
commit 1b82d98a4f
3 changed files with 52 additions and 8 deletions

View file

@ -358,4 +358,48 @@ module subroutines
return
end subroutine build_cell_list
subroutine check_right_ortho(ori, isortho, isrighthanded)
!This subroutine checks whether provided orientations in the form:
! | x1 x2 x3 |
! | y1 y2 y3 |
! | z1 z2 z3 |
!are right handed
real(kind=dp), dimension(3,3), intent(in) :: ori
logical, intent(out) :: isortho, isrighthanded
integer :: i, j
real(kind=dp) :: v(3), v_k(3)
!Initialize variables
isortho = .true.
isrighthanded=.true.
do i = 1, 3
do j = i+1, 3
if(abs(dot_product(ori(i,:), ori(j,:))) > lim_zero) then
isortho = .false.
end if
!Check if they are righthanded
if (j == i+1) then
v(:) = cross_product(ori(i,:), ori(j,:))
v_k(:) = v(:) - ori(mod(j, 3)+1,:)
else if ((i==1).and.(j==3)) then
v(:) = cross_product(ori(j,:),ori(i,:))
v_k(:) = v(:) - ori(i+1, :)
end if
if(norm2(v_k) > 10.0_dp**(-8.0_dp)) then
isrighthanded=.false.
end if
end do
end do
return
end subroutine check_right_ortho
end module subroutines