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Commit Graph

1939 Commits

Author SHA1 Message Date
Emmanuel Giner
125294a05a
Merge pull request #112 from QuantumPackage/dev
Dev
2020-06-06 17:30:40 +02:00
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
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
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
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
051875a148 Add cc-pv5z ECP BFD 2020-05-14 11:34:58 +02:00
eb91084ee9 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-05-13 11:48:20 +02:00
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
91bcfed673 Fixed compile error in previous commit 2020-05-12 19:10:12 +02:00
08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
4699ad5822 Removed redundant files 2020-05-12 16:35:03 +02:00
Emmanuel Giner
e864eb1cf3 added the possibility to use no_vvvv integrals from EZFIO 2020-05-11 16:04:16 +02:00
e60d504478 Added missing atoms to ccECP basis 2020-05-11 11:26:42 +02:00
602e9e6fe7 Working on normf 2020-05-11 11:17:03 +02:00
579a52b504 Added hydrogen in ccECP 2020-05-11 10:21:01 +02:00
398b7a2d32 Add ccECP data 2020-05-07 01:16:13 +02:00
7aa00c1fc3 Changed ncsu in ccecp 2020-05-07 00:40:26 +02:00
Emmanuel Giner
61df4e01df added shank 2020-04-30 19:35:21 +02:00
Emmanuel Giner
b0823fe003 added shank 2020-04-30 19:14:50 +02:00
Emmanuel Giner
9737de21b7 removed spurious dependency 2020-04-29 15:11:48 +02:00
Emmanuel Giner
2047abcdb0 modifs 2020-04-29 14:48:28 +02:00
ef9e61bd24 Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev 2020-04-28 15:49:18 +02:00
Emmanuel Giner
92ad3766eb added two_body_dens_rout.irp.f 2020-04-27 11:31:24 +02:00
59b05ff39d Merge remote-tracking branch 'origin/cleaning_dft' into dev 2020-04-24 17:48:24 +02:00