Bad Kinetic Energy when 2molecules separated by large distance (multidets)
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bug
- Dominant language
- C++
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- 1d 12h
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Description
In the multideterminant case, Two molecules separated by 10A (OH---O2), with 14 spin up and 11 spin down. If electrons put manually, the kinetic energy goes crazy and gives NaN on most HPC.
Files can be found: https://anl.box.com/s/g1gba5hbmwv0laj83dfthlwidh79ntv7
Note that this is not the case for Single determinants calculations.
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