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Commit Graph

17 Commits

Author SHA1 Message Date
Kevin Gasperich
1c838a30d6 working on complex determinants 2020-02-20 14:56:47 -06:00
Kevin Gasperich
5c66e4b99f complex determinants 2020-02-19 17:59:27 -06:00
Kevin Gasperich
31e04c2ab6 complex determinants 2020-02-19 14:30:39 -06:00
Kevin Gasperich
ce87a62086 starting complex determinants 2020-02-19 12:47:22 -06:00
Kevin Gasperich
9843df68c4 notes 2020-02-19 12:37:37 -06:00
Kevin Gasperich
83d8ba91a8 debug printing 2020-02-19 12:14:16 -06:00
Kevin Gasperich
a81152ad7f fixed ao to mo 3idx transformation 2020-02-19 12:13:24 -06:00
Kevin Gasperich
727ab502c5 working on 3idx mo ints 2020-02-18 18:32:47 -06:00
Kevin Gasperich
1c09b7dcbc converter cleanup 2020-02-18 15:34:55 -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
059efc649d working on converter
find cleaner way to provide kpt_pair_num
2020-02-12 08:28:41 -06:00
Kevin Gasperich
0b22e78da1 rename 2020-02-11 18:26:28 -06:00
Kevin Gasperich
d80fefe1ce rename 2020-02-11 18:24:13 -06:00