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Added tags to the element and atom arrays

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Alex Selimov 2020-06-29 18:51:01 -04:00
parent de15d0f8ae
commit a47c384a3f
5 changed files with 54 additions and 26 deletions
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20
src/io.f90
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@ -543,13 +543,13 @@ module io
!Write out atoms first
do i = 1, atom_num
write(11,*) i, type_atom(i), sbox_atom(i), r_atom(:,i)
write(11,*) tag_atom(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
!every basis at every node
do i = 1, ele_num
write(11, *) i, lat_ele(i), size_ele(i), sbox_ele(i), type_ele(i)
write(11, *) tag_ele(i), lat_ele(i), size_ele(i), sbox_ele(i), type_ele(i)
do inod = 1, ng_node(lat_ele(i))
do ibasis =1, basisnum(lat_ele(i))
write(11,*) inod, ibasis, r_node(:, ibasis, inod, i)
@ -738,19 +738,19 @@ module io
do i = 1, in_atoms
read(11,*) j, type, sbox, r(:)
r = r+newdisplace
call add_atom(new_type_to_type(type), sbox+sub_box_num, r)
call add_atom(j, new_type_to_type(type), sbox+sub_box_num, r)
end do
!Read the elements
do i = 1, in_eles
read(11, *) l, type, size, sbox, etype
read(11, *) j, type, size, sbox, etype
do inod = 1, ng_node(type)
do ibasis =1, basisnum(type)
read(11,*) j, k, r_innode(:, ibasis, inod)
read(11,*) k, l, r_innode(:, ibasis, inod)
r_innode(:,ibasis,inod) = r_innode(:, ibasis, inod) + newdisplace
end do
end do
call add_element(etype, size, new_lattice_map(type), sbox+sub_box_num, r_innode)
call add_element(j, etype, size, new_lattice_map(type), sbox+sub_box_num, r_innode)
end do
!Close the file being read
@ -773,7 +773,7 @@ module io
real(kind=dp), dimension(3), intent(in) :: displace
real(kind = dp), dimension(6), intent(out) :: temp_box_bd
integer :: i, inod, ibasis, j, k, in_eles, in_atoms, ele_types, in_lat_num, in_atom_types, &
integer :: i, inod, ibasis, j, k, l, in_eles, in_atoms, ele_types, in_lat_num, in_atom_types, &
atom_type_map(100), etype_map(100), etype, lat_type, new_lattice_map(100), &
atom_type
real(kind=dp) :: newdisplace(3), r_in(3,1,8), r_in_atom(3), new_displace(3)
@ -919,10 +919,10 @@ module io
do i = 1, in_eles
read(11,*) j, etype, k, lat_type
do inod = 1, 8
read(11, *) j, k, r_in(:,1,inod)
read(11, *) k, l, r_in(:,1,inod)
r_in(:,1,inod) = r_in(:,1,inod) + newdisplace
end do
call add_element(in_lattype_map(lat_type), etype_map(etype), new_lattice_map(lat_type), sub_box_num + 1, r_in)
call add_element(j, in_lattype_map(lat_type), etype_map(etype), new_lattice_map(lat_type), sub_box_num + 1, r_in)
end do
end if
@ -937,7 +937,7 @@ module io
do i = 1, in_atoms
read(11,*) j, k, atom_type, r_in_atom(:)
r_in_atom = r_in_atom + newdisplace
call add_atom(atom_type_map(atom_type), sub_box_num + 1, r_in_atom)
call add_atom(j,atom_type_map(atom_type), sub_box_num + 1, r_in_atom)
end do
!Close file
close(11)