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times-software / OCEAN

BSE code for core spectroscopy
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nbuse fix for metals #215

Closed jtv3 closed 6 years ago

jtv3 commented 7 years ago

This simplest is to change the nbuse default behavior in cnbse_mpi.pl to be "brange(2) - brange(0)" instead of "brange(1) - brange(0) + 1".

A better long-term option is to add an allow vector similar to the valence code. Or, since XES doesn't mix channels, simply include higher bands but set all the overlaps to 0.

jtv3 commented 7 years ago

The first part is done as of 00a3e7c1

The other options will be pushed for now. Want to think about this in conjunction with #183