Kevin Gasperich
|
cffb5cd7f6
|
set default nuclei/is_complex in converter
|
2020-06-24 16:00:37 -05:00 |
|
Kevin Gasperich
|
9242555008
|
conditional in selection for mo_num_per_kpt
|
2020-06-23 16:44:20 -05:00 |
|
Kevin Gasperich
|
008fc4be2b
|
fixed byte vs str handling in converter
|
2020-06-23 13:09:26 -05:00 |
|
Kevin Gasperich
|
1b298d083d
|
added lin_dep_cutoff in complex calls
|
2020-06-23 11:11:36 -05:00 |
|
Kevin Gasperich
|
83ecf1ee2e
|
modifications for kpts
{ao,mo}_num_per_kpt were being set as floats in python
now imported explicitly as ints
no default (could maybe fix with // ?)
|
2020-06-22 10:51:33 -05:00 |
|
Kevin Gasperich
|
7ae3ab4379
|
cleaning after dev merge
|
2020-06-17 13:16:00 -05:00 |
|
Kevin Gasperich
|
7b62b1be2e
|
Merge pull request #8 from kgasperich/dev
|
2020-06-16 10:40:17 -05:00 |
|
Kevin Gasperich
|
464a6d70c4
|
resolved dev kpts merge
|
2020-06-16 10:38:27 -05:00 |
|
Kevin Gasperich
|
97b20c71c9
|
Merge pull request #6 from QuantumPackage/dev
Dev
|
2020-06-15 14:58:38 -05:00 |
|
|
|
ebf49ce789
|
Fixed bug in deterministic PT2 for buffer size
|
2020-06-13 00:05:11 +02:00 |
|
|
|
b4bbd01574
|
Fixed determinstic PT2
|
2020-06-12 23:45:23 +02:00 |
|
Kevin Gasperich
|
d3286b7e49
|
remove green from base (untested)
|
2020-06-11 13:45:24 -05:00 |
|
Kevin Gasperich
|
35773160b0
|
Merge pull request #4 from kgasperich/features_green
fixed transformation
|
2020-06-11 13:42:50 -05:00 |
|
Kevin Gasperich
|
0899ab1bc6
|
Merge branch 'features_kpts' into features_green
|
2020-06-11 13:37:31 -05:00 |
|
Kevin Gasperich
|
335386fa78
|
fixed integral transformation; added complex fcidump; fixed kpts bitmasks
|
2020-06-11 13:32:24 -05:00 |
|
|
|
652486336e
|
Added ZaPa-NR basis sets
|
2020-06-05 17:04:01 +02:00 |
|
|
|
ae01d339df
|
Moved lin_dep_cutoff
|
2020-06-04 18:42:44 +02:00 |
|
Kevin Gasperich
|
fee0ae8680
|
better mo transformation
|
2020-06-04 10:36:55 -05:00 |
|
Kevin Gasperich
|
1c14b837c2
|
int type
|
2020-06-04 10:36:55 -05:00 |
|
Kevin Gasperich
|
fc8abcbf0a
|
minor fix
|
2020-06-04 10:36:55 -05:00 |
|
Kevin Gasperich
|
227c139895
|
smaller three to four index transformation
|
2020-06-04 10:36:55 -05:00 |
|
Kevin Gasperich
|
0fd6eb3897
|
updated green for qp2
|
2020-06-03 16:13:16 -05:00 |
|
Kevin Gasperich
|
ca02099f86
|
Merge pull request #111 from kgasperich/features_kpts
Features kpts
|
2020-06-02 18:18:35 -05:00 |
|
Kevin Gasperich
|
0524741d09
|
better mo transformation
|
2020-06-02 18:17:15 -05:00 |
|
Kevin Gasperich
|
095d5cf252
|
int type
|
2020-06-02 18:16:36 -05:00 |
|
Kevin Gasperich
|
9beef1669e
|
minor fix
|
2020-06-02 16:10:16 -05:00 |
|
Kevin Gasperich
|
611f7d602d
|
smaller three to four index transformation
|
2020-06-02 13:36:00 -05:00 |
|
Kevin Gasperich
|
25d0cbaa75
|
complex to double in ezfio
|
2020-06-02 11:59:14 -05:00 |
|
Kevin Gasperich
|
1daadf2dcf
|
added gf module; initial commit
|
2020-06-02 11:55:33 -05:00 |
|
Kevin Gasperich
|
ac4a83aaea
|
Merge pull request #2 from QuantumPackage/features_kpts
Features kpts
|
2020-05-29 10:41:13 -05:00 |
|
Kevin Gasperich
|
bf3c4e5389
|
Merge branch 'features_kpts' into features_kpts
|
2020-05-29 10:22:27 -05:00 |
|
Kevin Gasperich
|
bc044948b3
|
Merge pull request #106 from QuantumPackage/kgasperich-patch-1
add default kpt_num
|
2020-05-29 10:19:45 -05:00 |
|
Kevin Gasperich
|
20eb52b2b0
|
cleanup and add FREE mo_integrals_map_2
|
2020-05-28 17:57:34 -05:00 |
|
|
|
8fdd44c6f0
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-05-29 00:11:16 +02:00 |
|
|
|
2208d58c58
|
Read only the n first atoms in xyz
|
2020-05-29 00:11:10 +02:00 |
|
Kevin Gasperich
|
ca7321fdc7
|
kpt_num interface and deinit map 2
|
2020-05-28 14:55:36 -05:00 |
|
Kevin Gasperich
|
1ecf741b17
|
always deinit mo map 2
|
2020-05-28 14:44:27 -05:00 |
|
Kevin Gasperich
|
9043ec7eae
|
add ocaml interface to nuclei/kpt_num
|
2020-05-28 11:37:13 -05:00 |
|
|
|
169e19e46a
|
Add state-averaged density
|
2020-05-28 18:05:17 +02:00 |
|
|
|
4ccb17a5dd
|
Cleaned mo_get for multiple integrals
|
2020-05-28 11:57:12 +02:00 |
|
Kevin Gasperich
|
a4889b6821
|
Merge pull request #109 from kgasperich/features_kpts
davidson fix
|
2020-05-26 16:25:37 -05:00 |
|
Kevin Gasperich
|
134de074f3
|
fixed types
|
2020-05-26 15:33:42 -05:00 |
|
|
|
b6ebd8fd6d
|
Revert travis compiling options
|
2020-05-26 21:30:38 +02:00 |
|
|
|
811cdf86a6
|
updated tests
|
2020-05-26 11:00:35 +02:00 |
|
|
|
f536aea568
|
updated tests
|
2020-05-26 09:52:06 +02:00 |
|
|
|
bdc065a68f
|
Fixing tests
|
2020-05-26 02:52:10 +02:00 |
|
|
|
0054a66253
|
Travis compiling options without underflow
|
2020-05-26 00:27:09 +02:00 |
|
|
|
465737c85a
|
DIIS stability
|
2020-05-25 23:34:51 +02:00 |
|
|
|
a460863632
|
DIIS stability
|
2020-05-25 23:32:23 +02:00 |
|
|
|
5803482a60
|
Fixed NaN in SCF
|
2020-05-25 23:27:38 +02:00 |
|
