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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-25 05:43:43 +01:00
Commit Graph

1122 Commits

Author SHA1 Message Date
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
Emmanuel Giner
8f70c96fac
Merge pull request #108 from QuantumPackage/dev
Dev
2020-05-26 16:38:49 +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
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
9c52a612dd Interatomic distance 2020-05-25 09:29:57 +02:00
512525508b Fixed division by zero in RSDFT 2020-05-20 11:45:41 +02:00
Emmanuel Giner LCT
346ea702c4 minor modifs on basis correction 2020-05-19 11:46:29 +02:00
764aed423e Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-05-15 15:58:10 +02:00
d4bebb07bc Tuned selection 2020-05-15 15:57:34 +02:00
0776f88604 Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20 2020-05-15 15:26:15 +02:00
18d8d45cfc Match PT2 instead of rPT2 2020-05-15 15:20:54 +02:00
b2cbebc71d Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2020-05-15 15:18:33 +02:00
c614cb3922 Fixed conversion 2020-05-15 15:12:39 +02:00
ceeef553b1 Increased size of strings 2020-05-15 14:53:55 +02:00
f07c2fad45 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-05-15 14:06:38 +02:00
51fda32648
Merge pull request #107 from QuantumPackage/cleaning_dft
Cleaning dft
2020-05-15 11:15:40 +02:00