Jaron T. Krogel
Jaron T. Krogel
Following extensive offline conversation, @Kcorbyerd and I have developed a fix.
This issue highlights problems with other `int` dectection functions in other places in Nexus that should be prioritized for fixes.
In the past, I was able to get the energy density sum to match (I believe the dmc.dat data) to high precision (given the number of decimal places written to...
If you want to check more closely, just run with 1 step per block. Then each energy entry in scalar.dat should match each entry in dmc.dat. The volume integral of...
Also, the definition of the weighting should be unambiguous. See e.g. equation 3.53 in Foulkes 2001 and equation 24.21 in David's book "Interacting Electrons".