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Fix to opt_orient to preserve boundary conditions

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This commit is contained in:
Alex Selimov 2020-10-12 13:26:15 -04:00
parent 1e1c08e546
commit fb236f4ab4
1 changed files with 24 additions and 9 deletions
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33
src/opt_orient.f90
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@ -11,6 +11,7 @@ module opt_orient
real(kind=dp), save :: new_orient(3,3)
real(kind=dp), dimension(6) :: orig_box_bd
real(kind=dp), allocatable :: orig_sub_box_ori(:,:,:)
character(len=3) :: orig_box_bc
public
contains
@ -19,10 +20,10 @@ module opt_orient
integer, intent(inout) :: arg_pos
integer :: i, ibasis, inod
logical :: isortho, isrighthanded
integer :: i, j, k, ibasis, inod
logical :: isortho, isrighthanded, matching
real(kind=dp) :: inv_sub_box_ori(3,3,sub_box_num)
character(len=3) :: old_box_bc
!First parse the orient command
call parse_orient(arg_pos)
@ -63,11 +64,24 @@ module opt_orient
!Save original box boundaries
orig_box_bd = box_bd
!Now find new box boundaries, have to temporarily define the box as shrink wrapped for def new box to work
old_box_bc = box_Bc
box_bc = 'sss'
call def_new_box
box_bc = old_box_bc
!Now find new box boundaries, if any orientations are the same we leave them as they are. If they are different then we have
!to shrink wrap them
orig_box_bc = box_bc
do i = 1,3
matching=.true.
sbox_loop:do j = 1, sub_box_num
do k = 1, 3
if(.not.is_equal(orig_sub_box_ori(i,k,j), new_orient(i,k))) then
matching = .false.
exit sbox_loop
end if
end do
end do sbox_loop
if(.not.matching) box_bc(i:i)='s'
end do
call def_new_box
end subroutine orient
subroutine parse_orient(arg_pos)
@ -129,8 +143,9 @@ module opt_orient
end do
end do
!Restore original box boundaries
!Restore original box boundaries and box BC
box_bd = orig_box_bd
box_bc = orig_box_bc
end subroutine unorient
subroutine sbox_ori(arg_pos)