Kevin Gasperich
0335f08082
cholesky converter fixes
2022-08-24 16:39:42 -05:00
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
