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Commit Graph

10 Commits

Author SHA1 Message Date
Kevin Gasperich
464a6d70c4 resolved dev kpts merge 2020-06-16 10:38:27 -05:00
329bcf805b Fixed schwartz screening when integrals are read 2020-05-12 22:48:37 +02:00
a62456b238 Avoid to provide ao basis when reading integrals 2020-05-12 21:57:05 +02:00
08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
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
4374145954 rename periodic -> complex 2020-02-11 18:23:34 -06:00
Kevin Gasperich
4e93390632 working on two e ints 2020-01-22 11:35:41 -06:00
eb3a8a679c Working on periodic 2019-12-02 19:25:35 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00