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Commit Graph

34 Commits

Author SHA1 Message Date
717b35cf38 Renaming complex -> cplx 2020-03-05 09:06:29 +01:00
Kevin Gasperich
b3390f2fa3 cleanup 2020-02-18 14:20:49 -06:00
Kevin Gasperich
02c6539daa fixed problem with iterating over unique 2-electron integrals
should loop over union of two sets of integrals:
set 1:
  i<=k
  j<=l
  ik<=jl
set 2:
  i>k
  j<l
  ik<=jl

looping over kpts in same way is incorrect
here I've relaxed the constraints over kpt indices, while keeping those over orbital indices
There is probably a more efficient way to do this where we have more kpt constraints and additional logic in orbital loops
2020-02-18 14:11:22 -06:00
Kevin Gasperich
3c0ef34836 ao 3idx testing 2020-02-18 10:50:00 -06:00
Kevin Gasperich
8794296f37 updated converters and fixed ao df ints 2020-02-17 16:16:46 -06:00
Kevin Gasperich
07f09acd99 working on 3->4 2020-02-13 16:33:11 -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
8472e71df4 working on complex converter 2020-02-11 16:39:08 -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
b1e14142c6 working on complex MO 2e ints 2020-02-05 17:50:17 -06:00
Kevin Gasperich
91a86c3b2f changed mapping 2020-02-04 15:56:58 -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
15ab29206c Fixed type conversions 2019-12-03 00:15:01 +01:00
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
9f7b159fe1 Merge branch 'dev-lct' into dev-lcpq 2019-05-15 16:17:26 +02:00
1a9698301d Removed test in reverse 2019-04-10 18:55:01 +02:00
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
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00