Kevin Gasperich
6a4659bc10
placeholder to prevent warning about out values not assigned
2020-07-01 13:06:24 -05:00
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
329bcf805b
Fixed schwartz screening when integrals are read
2020-05-12 22:48:37 +02:00
a62456b238
Avoid to provide ao basis when reading integrals
2020-05-12 21:57:05 +02:00
08089a4dad
Introduced screening.irp.f
2020-05-12 18:48:51 +02:00
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
