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Author SHA1 Message Date
Kevin Gasperich
02c6539daa fixed problem with iterating over unique 2-electron integrals
should loop over union of two sets of integrals:
set 1:
  i<=k
  j<=l
  ik<=jl
set 2:
  i>k
  j<l
  ik<=jl

looping over kpts in same way is incorrect
here I've relaxed the constraints over kpt indices, while keeping those over orbital indices
There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops
2020-02-18 14:11:22 -06:00