LCPQ/qp2
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Code Releases Activity
779 Commits 29 Branches 18 Tags 75 MiB
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Commit Graph

27 Commits

Author SHA1 Message Date
Kevin Gasperich
9fa523fe66 fixed kpts cipsi 2020-03-26 11:30:15 -05:00
Kevin Gasperich
92f321e594 ci kpts 2020-03-24 09:54:48 -05:00
Kevin Gasperich
b547d97452 typo 2020-03-16 11:15:42 -05:00
Kevin Gasperich
25181963f8 fixed range error 2020-03-12 18:05:36 -05:00
Kevin Gasperich
c5726abb13 wrong types 2020-03-06 11:09:29 -06:00
Kevin Gasperich
7145a7d916 fixed wrong types 2020-03-06 09:00:30 -06:00
Anthony Scemama
717b35cf38 Renaming complex -> cplx 2020-03-05 09:06:29 +01:00
Kevin Gasperich
0ba82990ff fixed wrong index type 2020-02-24 11:34:31 -06:00
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
Anthony Scemama
35f7b26ec5 Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
Anthony Scemama
7237e885c3 Removed debbuging code 2019-10-29 01:26:34 +01:00
Anthony Scemama
b7fc1b94a6 Fixed bug in singles 2019-10-29 01:22:42 +01:00
Anthony Scemama
a744bc30d4 Fast 4-idx transformation 2019-07-05 23:54:08 +02:00
Anthony Scemama
0336738109 Working on fast integrals 2019-07-05 18:50:22 +02:00
Anthony Scemama
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00