Kevin Gasperich
c94ec826cc
fixed transformation ( #116 )
...
smaller three to four index transformation
* minor fix
* fixed integral transformation; added complex fcidump; fixed kpts bitmasks
2020-06-11 13:48:55 -05:00
Kevin Gasperich
0524741d09
better mo transformation
2020-06-02 18:17:15 -05:00
Kevin Gasperich
9beef1669e
minor fix
2020-06-02 16:10:16 -05:00
Kevin Gasperich
611f7d602d
smaller three to four index transformation
2020-06-02 13:36:00 -05:00
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
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