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Updates to box variables adding new sub_box variables and propagating changes through all of the modes

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Alex 2019-12-07 13:38:52 -05:00
parent d624e6ed5d
commit fb2abc60d1
5 changed files with 59 additions and 15 deletions
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16
src/elements.f90
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@ -152,36 +152,36 @@ module elements
atom_size = size(type_atom)
!Check if we need to grow the ele_size, if so grow all the variables
if ( n > size(size_ele)) then
if ( n+ele_num > size(size_ele)) then
allocate(temp_int(n+buffer_size))
allocate(temp_int(n+ele_num+buffer_size))
temp_int(1:ele_size) = lat_ele
temp_int(ele_size+1:) = 0
call move_alloc(temp_int(1:ele_size), lat_ele)
allocate(temp_int(n+buffer_size))
allocate(temp_int(n+ele_num+buffer_size))
temp_int(1:ele_size) = size_ele
temp_int(ele_size+1:) = 0
call move_alloc(temp_int(1:ele_size), size_ele)
allocate(char_temp(n+buffer_size))
allocate(char_temp(n+ele_num+buffer_size))
char_temp(1:ele_size) = type_ele
call move_alloc(char_temp, type_ele)
allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+buffer_size))
allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+ele_num+buffer_size))
temp_ele_real(:,:,:,1:ele_size) = r_node
temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp
call move_alloc(temp_ele_real, r_node)
end if
!Now grow atom arrays if needed
if (m > atom_size) then
allocate(temp_int(m+buffer_size))
if (m+atom_num > atom_size) then
allocate(temp_int(m+atom_num+buffer_size))
temp_int(1:atom_size) = type_atom
temp_int(atom_size+1:) = 0
call move_alloc(temp_int, type_atom)
allocate(temp_real(3,m+buffer_size))
allocate(temp_real(3,m+atom_num+buffer_size))
temp_real(:,1:atom_size) = r_atom
temp_real(:, atom_size+1:) = 0.0_dp
call move_alloc(temp_real, r_atom)