PTEROSOR/QuantumPackage
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Code Releases Activity
990 Commits 30 Branches 18 Tags 61 MiB
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Commit Graph

24 Commits

Author SHA1 Message Date
Kevin Gasperich
7ae3ab4379 cleaning after dev merge 2020-06-17 13:16:00 -05:00
Kevin Gasperich
464a6d70c4 resolved dev kpts merge 2020-06-16 10:38:27 -05:00
Anthony Scemama
08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
Kevin Gasperich
4374145954 rename periodic -> complex 2020-02-11 18:23:34 -06:00
Kevin Gasperich
9ee697e567 separate file for complex ao 2e ints 2020-02-04 14:29:14 -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
559c17cfaa complex reverse compound index 2020-01-30 17:11:10 -06:00
Kevin Gasperich
d7bc608820 minor change to complex integral maps 2020-01-30 17:00:44 -06:00
Kevin Gasperich
5f37d50f23 first complex reverse compound index function 2020-01-30 16:53:49 -06:00
Kevin Gasperich
948b16d4c5 cleaned up mapping function 2020-01-30 14:52:58 -06:00
Kevin Gasperich
240c58c84f fixed problem with 2e int mapping 2020-01-30 11:25:19 -06:00
Kevin Gasperich
bcc23bf47f finished complex mapping, starting comples hartree fock 2020-01-24 07:42:37 -06:00
Kevin Gasperich
4e93390632 working on two e ints 2020-01-22 11:35:41 -06:00
Kevin Gasperich
949ff3ce3a added periodic ao bielec map 2020-01-13 11:01:10 -06:00
Anthony Scemama
15ab29206c Fixed type conversions 2019-12-03 00:15:01 +01:00
Anthony Scemama
eb3a8a679c Working on periodic 2019-12-02 19:25:35 +01:00
Pierre Loos
5e732b0f61 modified stuffs 2019-05-23 16:06:37 +02:00
Emmanuel Giner LCT
35cdb13bd4 added some stuffs for getting the bielec integrals 2019-05-20 08:54:39 +02:00
Emmanuel Giner LCT
a7c1a04840 added get integral ao with two index only 2019-05-16 12:18:43 +02:00
Anthony Scemama
9f7b159fe1 Merge branch 'dev-lct' into dev-lcpq 2019-05-15 16:17:26 +02:00
Anthony Scemama
1a9698301d Removed test in reverse 2019-04-10 18:55:01 +02:00
Anthony Scemama
178a8f5760 Commented index_reverse and acceleration 2019-04-10 17:19:44 +02:00
Emmanuel Giner
1228effa85 minor modifs 2019-04-08 16:15:13 +02:00
Anthony Scemama
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00