Kevin Gasperich
8794296f37
updated converters and fixed ao df ints
2020-02-17 16:16:46 -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
4374145954
rename periodic -> complex
2020-02-11 18:23:34 -06:00
Kevin Gasperich
e64faf2845
added s_half_inv_complex and s_half_complex
2020-01-29 15:39:20 -06:00
Kevin Gasperich
648e157db9
added complex mo_one_e_ints; maybe should be structured differently?
2020-01-28 16:37:30 -06:00
Kevin Gasperich
b60262b062
added complex ao_ortho_canonical
2020-01-27 16:30:28 -06:00
Kevin Gasperich
7dfc072150
working on complex hf
2020-01-24 08:50:15 -06:00
Kevin Gasperich
4e93390632
working on two e ints
2020-01-22 11:35:41 -06:00
Kevin Gasperich
f65b7c0ead
minor name change
2019-12-09 12:16:48 -06:00
eb3a8a679c
Working on periodic
2019-12-02 19:25:35 +01:00
46d61b4117
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
bf96d8c0c8
Renamed disk_access_nuclear_repulsion
2019-07-23 14:54:03 +02:00
f4bff28cd1
Warnings in documentation
2019-01-29 17:09:08 +01:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
