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Commit Graph

7 Commits

Author SHA1 Message Date
Kevin Gasperich
b3390f2fa3 cleanup 2020-02-18 14:20:49 -06:00
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
Kevin Gasperich
3c0ef34836 ao 3idx testing 2020-02-18 10:50:00 -06:00
Kevin Gasperich
8794296f37 updated converters and fixed ao df ints 2020-02-17 16:16:46 -06:00
Kevin Gasperich
07f09acd99 working on 3->4 2020-02-13 16:33:11 -06:00
Kevin Gasperich
2cffbdcc9d significant restructuring of complex int parts
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2
converter needs to be tested (might need to transpose some axes in arrays)
converter has extra garbage that needs to be removed after testing
2020-02-12 16:34:32 -06:00
Kevin Gasperich
3ca3dc3061 working on complex 3-index integrals 2020-02-11 17:35:28 -06:00