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Fix to mode merge box definition

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This commit is contained in:
Alex Selimov 2020-02-05 12:04:03 -05:00
parent e9521f43f3
commit 92671ea0b2
1 changed files with 9 additions and 4 deletions
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13
src/mode_merge.f90
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@ -130,8 +130,9 @@ module mode_merge
integer :: i, ibasis, inod
real(kind=dp), dimension(3) :: current_shift
character(len=3) :: alldims
alldims = 'xyz'
!Calculate the current shift which is the filenum-1 multiplied by the user specified shift
current_shift = (filenum-1)*shift_vec
@ -154,9 +155,13 @@ module mode_merge
!If we don't include the wrap command then we have to increase the size of the box
if(.not.(wrap_flag)) then
do i = 1,3
if (current_shift(i) < -lim_zero) then
box_bd(2*i-1) = box_bd(2*i-1) - current_shift(i)
else if (current_shift(i) > lim_zero) then
if (alldims(i:i) /= trim(adjustl(dim))) then
if (current_shift(i) < -lim_zero) then
box_bd(2*i-1) = box_bd(2*i-1) - current_shift(i)
else if (current_shift(i) > lim_zero) then
box_bd(2*i) = box_bd(2*i) + current_shift(i)
end if
else if (alldims(i:i) == trim(adjustl(dim))) then
box_bd(2*i) = box_bd(2*i) + current_shift(i)
end if
end do