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FIx to opt-orient command due to difference with how boundary command worked

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This commit is contained in:
Alex Selimov 2020-03-13 15:08:43 -04:00
parent 0ad06a2d6b
commit 6642c2a1b7
1 changed files with 6 additions and 2 deletions
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8
src/opt_orient.f90
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@ -22,6 +22,7 @@ module opt_orient
integer :: i, ibasis, inod integer :: i, ibasis, inod
logical :: isortho, isrighthanded logical :: isortho, isrighthanded
real(kind=dp) :: inv_sub_box_ori(3,3,sub_box_num) real(kind=dp) :: inv_sub_box_ori(3,3,sub_box_num)
character(len=3) :: old_box_bc
!First parse the orient command !First parse the orient command
call parse_orient(arg_pos) call parse_orient(arg_pos)
@ -31,7 +32,7 @@ module opt_orient
!Find all inverse orientation matrices for all sub_boxes !Find all inverse orientation matrices for all sub_boxes
do i = 1, sub_box_num do i = 1, sub_box_num
call matrix_inverse(sub_box_ori, 3, inv_sub_box_ori) call matrix_inverse(sub_box_ori(:,:,i), 3, inv_sub_box_ori(:,:,i))
end do end do
!Now transform all atoms !Now transform all atoms
@ -62,8 +63,11 @@ module opt_orient
!Save original box boundaries !Save original box boundaries
orig_box_bd = box_bd orig_box_bd = box_bd
!Now find new box boundaries !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 call def_new_box
box_bc = old_box_bc
end subroutine orient end subroutine orient
subroutine parse_orient(arg_pos) subroutine parse_orient(arg_pos)