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Changes to how the io works for writing restart and merging

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Alex Selimov 2020-03-04 21:05:49 -05:00
parent 1a30968dca
commit 9038242b98
1 changed files with 33 additions and 20 deletions
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51
src/io.f90
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@ -373,7 +373,8 @@ module io
!NOTE: This code doesn't work for arbitrary number of basis atoms per node. It assumes that the !NOTE: This code doesn't work for arbitrary number of basis atoms per node. It assumes that the
!each element has only 1 atom type at the node. !each element has only 1 atom type at the node.
character(len=100), intent(in) :: file character(len=100), intent(in) :: file
integer :: interp_max, i, j, inod, ibasis, ip, unique_index(10), unique_num integer :: interp_max, i, j, inod, ibasis, ip, unique_index(50), unique_size(50), unique_num, &
etype
real(kind=dp) :: box_vec(3) real(kind=dp) :: box_vec(3)
1 format('time' / i16, f23.15) 1 format('time' / i16, f23.15)
@ -405,6 +406,22 @@ module io
!Below writes the header information for the restart file !Below writes the header information for the restart file
!First figure out all of the unique element types
unique_num = 0
unique_index(:) = 0
eleloop:do i = 1, ele_num
do j =1 , unique_num
if ( ( size_ele(i) == size_ele( unique_index(j) ) ).and. &
( lat_ele(i) == lat_ele(unique_index(j)) ) ) then
cycle eleloop
end if
end do
unique_num = unique_num + 1
unique_index(unique_num) = i
unique_size(unique_num) = size_ele(i)
end do eleloop
!Calculate the max number of atoms per element !Calculate the max number of atoms per element
select case(max_ng_node) select case(max_ng_node)
case(8) case(8)
@ -415,7 +432,7 @@ module io
write(11,20) interp_max write(11,20) interp_max
write(11,3) node_num write(11,3) node_num
write(11,19) max_ng_node write(11,19) max_ng_node
write(11,4) lattice_types write(11,4) unique_num
write(11,5) atom_num write(11,5) atom_num
write(11,6) 1 !Grain_num is ignored write(11,6) 1 !Grain_num is ignored
write(11,16) lattice_types, atom_types write(11,16) lattice_types, atom_types
@ -454,26 +471,21 @@ module io
!write the element information !write the element information
if(ele_num > 0) then if(ele_num > 0) then
write(11,12) write(11,12)
!First figure out all of the unique element types
unique_num = 0
unique_index(:) = 0
eleloop:do i = 1, ele_num
do j =1 , unique_num
if ( ( size_ele(i) == size_ele( unique_index(j) ) ).and. &
( lat_ele(i) == lat_ele(unique_index(j)) ) ) then
cycle eleloop
end if
end do
unique_num = unique_num + 1
unique_index(unique_num) = i
end do eleloop
do i = 1, unique_num do i = 1, unique_num
write(11,'(3i16)') i, size_ele(i)-1, basis_type(1,i) write(11,'(3i16)') i, size_ele(unique_index(i))-1, basis_type(1,lat_ele(unique_index(i)))
end do end do
ip = 0 ip = 0
write(11,13) write(11,13)
do i = 1, ele_num do i = 1, ele_num
write(11, '(4i16)') i, lat_ele(i), 1, basis_type(1,lat_ele(i)) !Figure out the ele type
do j = 1, unique_num
if ( unique_size(j) == size_ele(i)) then
etype = j
exit
endif
end do
write(11, '(4i16)') i, etype, 1, basis_type(1,lat_ele(i))
do inod = 1, ng_node(lat_ele(i)) do inod = 1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i)) do ibasis = 1, basisnum(lat_ele(i))
ip = ip + 1 ip = ip + 1
@ -633,15 +645,16 @@ module io
print *, "displace", displace print *, "displace", displace
do i = 1, 3 do i = 1, 3
if (displace(i) > lim_zero) then if (abs(displace(i)) > lim_zero) then
newdisplace(i) = displace(i) - temp_box_bd(2*i-1) newdisplace(i) = displace(i) - temp_box_bd(2*i-1)
else else
newdisplace=displace(i) newdisplace(i)=displace(i)
end if end if
temp_box_bd(2*i-1) = temp_box_bd(2*i-1) + newdisplace(i) temp_box_bd(2*i-1) = temp_box_bd(2*i-1) + newdisplace(i)
temp_box_bd(2*i) = temp_box_bd(2*i) + newdisplace(i) temp_box_bd(2*i) = temp_box_bd(2*i) + newdisplace(i)
end do end do
print *, "newdisplace", newdisplace
call grow_box(temp_box_bd) call grow_box(temp_box_bd)
!Read in the number of sub_boxes and allocate the variables !Read in the number of sub_boxes and allocate the variables
read(11, *) n read(11, *) n