Fix for segv when no integral primitive screening is used. #10
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Found tests where results are incorrect when screening is on. |
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Good catch on the one error in OSTEI_Writer. Let me take a stab at the one in the hand-optimized ssss quartet this week. It may be possible that your fix was ok. I have found primitive screening to be a bit unstable, since is aggressively removes too many primitive quartets. |
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Ben, the numerical problem (introduced by one of my recent changes) has been fixed by commit edoapra@fb92647 |
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Should fix #7. I have tested it on a relatively large MP2 calculation.