Kevin Gasperich
bcf824cc18
providers for diag one elec mo ints
2020-02-20 15:22:03 -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
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
3ca3dc3061
working on complex 3-index integrals
2020-02-11 17:35:28 -06:00
Kevin Gasperich
df2295206f
cleaning up 2e ints; added placeholders for missing periodic functions
2020-02-06 13:59:02 -06:00
Kevin Gasperich
a64be70911
complex core quantities
2020-02-06 11:59:03 -06:00
Kevin Gasperich
b1e14142c6
working on complex MO 2e ints
2020-02-05 17:50:17 -06:00
Kevin Gasperich
f35c8f4f4c
working on mo 2e int framework
2020-02-05 14:21:28 -06:00
Kevin Gasperich
91a86c3b2f
changed mapping
2020-02-04 15:56:58 -06:00
Kevin Gasperich
0914a60d63
working on MO 2e ints
...
added functions to get MO 2e ints
still need routines to get multiple ints
reused some functions from AO 2e ints
2020-02-04 13:35:09 -06:00
Kevin Gasperich
7287312b73
started working on complex mo 2e ints
2020-02-03 16:58:01 -06:00
35f7b26ec5
Fixed bug in get_d0
2019-10-29 12:15:20 +01:00
7237e885c3
Removed debbuging code
2019-10-29 01:26:34 +01:00
b7fc1b94a6
Fixed bug in singles
2019-10-29 01:22:42 +01:00
a744bc30d4
Fast 4-idx transformation
2019-07-05 23:54:08 +02:00
0336738109
Working on fast integrals
2019-07-05 18:50:22 +02:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
