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@ -198,64 +198,74 @@ module elements
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!The default size we grow the
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buffer_size = 1024
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!Figure out the size of the atom and element arrays
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ele_size = size(size_ele)
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atom_size = size(type_atom)
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!Check if we need to grow the ele_size, if so grow all the variables
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if ( n+ele_num > size(size_ele)) then
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allocate(temp_int(n+ele_num+buffer_size))
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temp_int(1:ele_size) = lat_ele
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int, lat_ele)
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allocate(temp_int(n+ele_num+buffer_size))
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temp_int(1:ele_size) = tag_ele(1:ele_size)
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int, tag_ele)
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allocate(temp_int(n+ele_num+buffer_size))
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temp_int(1:ele_size) = size_ele(1:ele_size)
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int, size_ele)
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allocate(temp_int(n+ele_num+buffer_size))
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temp_int(1:ele_size) = lat_ele(1:ele_size)
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int, sbox_ele)
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allocate(char_temp(n+ele_num+buffer_size))
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char_temp(1:ele_size) = type_ele
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call move_alloc(char_temp, type_ele)
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allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+ele_num+buffer_size))
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temp_ele_real(:,:,:,1:ele_size) = r_node
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temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp
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call move_alloc(temp_ele_real, r_node)
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!First check to make sure if it is allocated
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if (allocated(size_ele)) then
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!Figure out the size of the atom and element arrays
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ele_size = size(size_ele)
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!Check if we need to grow the ele_size, if so grow all the variables
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if ( n+ele_size > size(size_ele)) then
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allocate(temp_int(n+ele_size+buffer_size))
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temp_int(1:ele_size) = lat_ele
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int, lat_ele)
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allocate(temp_int(n+ele_size+buffer_size))
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temp_int(1:ele_size) = tag_ele
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int, tag_ele)
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allocate(temp_int(n+ele_size+buffer_size))
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temp_int(1:ele_size) = size_ele
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int, size_ele)
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allocate(temp_int(n+ele_size+buffer_size))
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temp_int(1:ele_size) = sbox_ele(1:ele_size)
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temp_int(ele_size+1:) = 0
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call move_alloc(temp_int, sbox_ele)
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allocate(char_temp(n+ele_size+buffer_size))
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char_temp(1:ele_size) = type_ele(1:ele_size)
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call move_alloc(char_temp, type_ele)
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allocate(temp_ele_real(3, max_basisnum, max_ng_node, n+ele_size+buffer_size))
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temp_ele_real(:,:,:,1:ele_size) = r_node(:,:,:,1:ele_size)
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temp_ele_real(:,:,:,ele_size+1:) = 0.0_dp
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call move_alloc(temp_ele_real, r_node)
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end if
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else
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call alloc_ele_arrays(n,0)
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end if
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!Now grow atom arrays if needed
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if (m+atom_num > atom_size) then
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allocate(temp_int(m+atom_num+buffer_size))
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temp_int(1:atom_size) = type_atom
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temp_int(atom_size+1:) = 0
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call move_alloc(temp_int, type_atom)
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allocate(temp_int(m+atom_num+buffer_size))
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temp_int(1:atom_size) = tag_atom
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temp_int(atom_size+1:) = 0
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call move_alloc(temp_int, tag_atom)
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allocate(temp_int(m+atom_num+buffer_size))
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temp_int(1:atom_size) = sbox_atom
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temp_int(atom_size+1:) = 0
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call move_alloc(temp_int, sbox_atom)
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allocate(temp_real(3,m+atom_num+buffer_size))
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temp_real(:,1:atom_size) = r_atom
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temp_real(:, atom_size+1:) = 0.0_dp
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call move_alloc(temp_real, r_atom)
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if (allocated(type_atom)) then
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atom_size = size(type_atom)
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if (m+atom_num > atom_size) then
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allocate(temp_int(m+atom_size+buffer_size))
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temp_int(1:atom_size) = type_atom
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temp_int(atom_size+1:) = 0
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call move_alloc(temp_int, type_atom)
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allocate(temp_int(m+atom_size+buffer_size))
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temp_int(1:atom_size) = tag_atom
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temp_int(atom_size+1:) = 0
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call move_alloc(temp_int, tag_atom)
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allocate(temp_int(m+atom_size+buffer_size))
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temp_int(1:atom_size) = sbox_atom
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temp_int(atom_size+1:) = 0
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call move_alloc(temp_int, sbox_atom)
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allocate(temp_real(3,m+atom_size+buffer_size))
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temp_real(:,1:atom_size) = r_atom
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temp_real(:, atom_size+1:) = 0.0_dp
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call move_alloc(temp_real, r_atom)
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end if
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else
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call alloc_ele_arrays(0,m)
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end if
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end subroutine
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