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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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12
src/io.f90
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@ -8,7 +8,7 @@ module io
implicit none
integer :: outfilenum = 0, infilenum = 0
character(len=100) :: outfiles(10), infiles(10)
character(len=100) :: outfiles(100), infiles(100)
logical :: force_overwrite
public
@ -130,14 +130,14 @@ module io
do i = 1, ele_num
do inod = 1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i))
write(11, '(a, 3f23.15)') basis_type(ibasis,lat_ele(i)), r_node(:,ibasis,inod,i)
write(11, '(i16, 3f23.15)') basis_type(ibasis,lat_ele(i)), r_node(:,ibasis,inod,i)
end do
end do
end do
!Write atom positions
do i = 1, atom_num
write(11, '(a, 3f23.15)') type_atom(i), r_atom(:,i)
write(11, '(i16, 3f23.15)') type_atom(i), r_atom(:,i)
end do
!Finish writing
@ -520,7 +520,7 @@ module io
!Write out atoms first
do i = 1, atom_num
write(11,*) i, type_atom(i), r_atom(:,i)
write(11,*) i, type_atom(i), sbox_atom(i), r_atom(:,i)
end do
!Write out the elements, this is written in two stages, one line for the element and then 1 line for
@ -713,8 +713,8 @@ module io
!Read the atoms
do i = 1, in_atoms
read(11,*) j, type, r(:)
call add_atom(new_type_to_type(type), r+newdisplace)
read(11,*) j, type, sbox, r(:)
call add_atom(new_type_to_type(type), sbox, r+newdisplace )
end do
!Read the elements