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Current working changes with some updates to comments for accuracy

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This commit is contained in:
Alex Selimov 2020-10-23 11:37:28 -04:00
parent 6e08517697
commit 2ea388b82a
4 changed files with 13 additions and 13 deletions
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5
src/elements.f90
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@ -501,6 +501,7 @@ module elements
!We go from largest index to smallest index just to make sure that we don't miss
!accidentally overwrite values which need to be deleted
do i = num, 1, -1
node_num = node_num - ng_node(lat_ele(sorted_index(i)))
if(sorted_index(i) == ele_num) then
r_node(:,:,:,sorted_index(i)) = 0.0_dp
type_ele(sorted_index(i)) =''
@ -509,7 +510,6 @@ module elements
sbox_ele(sorted_index(i)) = 0
tag_ele(sorted_index(i)) = 0
else
node_num = node_num - ng_node(lat_ele(sorted_index(i)))
r_node(:,:,:,sorted_index(i)) = r_node(:,:,:,ele_num)
type_ele(sorted_index(i)) = type_ele(ele_num)
size_ele(sorted_index(i)) = size_ele(ele_num)
@ -538,8 +538,7 @@ module elements
max_bd(:) = -huge(1.0_dp)
min_bd(:) = huge(1.0_dp)
do i = 1, atom_num
do i = 1, atom_num
do j = 1, 3
if (r_atom(j,i) > max_bd(j)) max_bd(j) = r_atom(j,i) + tol
if (r_atom(j,i) < min_bd(j)) min_bd(j) = r_atom(j,i) - tol