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| 2:34:10 PM PDT - Fri, Jul 12th 2013 |
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Hi, Huub
It seems that the "print "overlap"" does not work in dft calculation.
Like this:
dft
print "overlap"
end
This prints out nothing about overlap.
Do you konw are there any ways to turn on the overlap printing line by line in dft calculation?
thanks
Quote:Huub Jul 11th 11:03 amHi Alexx,
with
scf
print "overlap"
end
the code will print only the non-zero overlap integrals. So indeed you are right in that not all integrals are printed. But the ones that are not printed are smaller than 1.0e-8.
Huub |
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