QMCPACK / QMCPACK/qmcpack

Bad Kinetic Energy when 2molecules separated by large distance (multidets)

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bug
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C++
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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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