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Fix to writing pycac files

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This commit is contained in:
Alex Selimov 2020-08-14 10:29:53 -04:00
parent 724e573287
commit 96e2242573
1 changed files with 2 additions and 2 deletions
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4
src/io.f90
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@ -491,7 +491,7 @@ module io
exit exit
endif endif
end do end do
write(11, '(4i16)') tag_ele(i), etype, 1, basis_type(1,lat_ele(i)) 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
@ -505,7 +505,7 @@ module io
if(atom_num /= 0) then if(atom_num /= 0) then
write(11,14) write(11,14)
do i = 1, atom_num do i = 1, atom_num
write(11, '(3i16, 3f23.15)') tag_atom(i), 1, type_atom(i), r_atom(:,i) write(11, '(3i16, 3f23.15)') i, 1, type_atom(i), r_atom(:,i)
end do end do
end if end if