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Added orient and unorient options

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This commit is contained in:
Alex Selimov 2020-02-03 17:30:41 -05:00
parent 58ad74ca9a
commit 44efb4be4a
6 changed files with 77 additions and 30 deletions
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32
src/mode_create.f90
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@ -135,7 +135,7 @@ module mode_create
if(lat_atom_num > 0) then
do i = 1, lat_atom_num
do ibasis = 1, basisnum(1)
call add_atom(basis_type(ibasis, 1), (r_atom_lat(:,i)*lattice_parameter)+basis_pos(:,ibasis))
call add_atom(basis_type(ibasis, 1), 1, (r_atom_lat(:,i)*lattice_parameter)+basis_pos(:,ibasis))
end do
end do
deallocate(r_atom_lat)
@ -205,21 +205,23 @@ module mode_create
do i = 1, 3
call get_command_argument(arg_pos, orient_string, arglen)
if (arglen==0) STOP "Missing orientation in orient command of mode create"
call parse_ori_vec(orient_string, orient(i,:))
arg_pos = arg_pos+1
ori_pos=2
do j = 1,3
if (orient_string(ori_pos:ori_pos) == '-') then
ori_pos = ori_pos + 1
read(orient_string(ori_pos:ori_pos), *, iostat=stat) orient(i,j)
if (stat>0) STOP "Error reading orient value"
orient(i,j) = -orient(i,j)
ori_pos = ori_pos + 1
else
read(orient_string(ori_pos:ori_pos), *, iostat=stat) orient(i,j)
if(stat>0) STOP "Error reading orient value"
ori_pos=ori_pos + 1
end if
end do
! ori_pos=2
! do j = 1,3
! if (orient_string(ori_pos:ori_pos) == '-') then
! ori_pos = ori_pos + 1
! read(orient_string(ori_pos:ori_pos), *, iostat=stat) orient(i,j)
! if (stat>0) STOP "Error reading orient value"
! orient(i,j) = -orient(i,j)
! ori_pos = ori_pos + 1
! else
! read(orient_string(ori_pos:ori_pos), *, iostat=stat) orient(i,j)
! if(stat>0) STOP "Error reading orient value"
! ori_pos=ori_pos + 1
! end if
! end do
end do