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Commit Graph

78 Commits

Author SHA1 Message Date
c23ca86017 Introduced DSYEVR 2017-06-07 23:05:00 +02:00
df92bd52e4 Fixing travis 2017-06-07 21:56:46 +02:00
c49720fdae Trying to fix travis 2017-06-06 00:51:40 +02:00
b2e978c170 Trying to fox travis 2017-06-06 00:39:35 +02:00
d54d64ded8 Trying to fix travis 2017-06-06 00:26:47 +02:00
7e1ada6338 Raised rcond in DIIS 2017-06-06 00:15:01 +02:00
94828d8fb8 Removed dsyevd 2017-06-03 01:23:59 +02:00
2ce0e5d490 Fixed Travis 2017-06-03 01:14:20 +02:00
7bd75d687b Safer dsyevd 2017-06-03 00:45:44 +02:00
f3ce7d3cfb Fine tuned SCF 2017-06-03 00:09:02 +02:00
de4ba1961f Finalized DIIS 2017-06-02 23:53:44 +02:00
54b5e86608 Fixed for closed shells 2017-06-02 22:49:42 +02:00
d56c998b2a Merge branch 'master' of github.com:pfloos/quantum_package into titou 2017-06-02 14:58:06 +02:00
e15fbd2371 Almost working 2017-06-02 14:56:34 +02:00
98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
Anthony Scemama
a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
loos
f7da26ff09 add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00
767906a051 Localized MOs 2017-03-20 12:11:54 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
8a87b924f9 Merge branch 'LCPQ-master'
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
2016-09-22 12:19:43 +02:00
dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
4b56ae9a3f Merge branch 'LCPQ-master' 2016-07-06 11:30:47 +02:00
2d0c39edc9 Avoid NaN 2016-06-20 17:09:39 +02:00
ff391db161 mmap seems OK 2016-06-16 12:47:08 +02:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
8f5ba570ea Comments of Anthony taken into account 2016-02-18 11:33:26 +01:00
Emmanuel Giner
bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00
Emmanuel Giner
27a121bc1b added print_hcc and OVB plugin 2016-02-17 10:52:57 +01:00
Emmanuel Giner
19e276fc0d added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
1bbb2d3e3d Repaired tests 2016-01-26 00:26:27 +01:00
824c539800 Level shift was misplaced 2016-01-18 23:11:55 +01:00
1e15ebd70b Changed default threshold for HF and davidson 2016-01-02 22:02:24 +01:00
e4b86d9e2b Fixed MP2 and MP2 wf 2016-01-02 21:45:28 +01:00
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
caffarel
df6ca0ee05 Downgraded ZeroMQ to 4.0.7 2015-12-04 20:02:35 +01:00
94cf7c2b32 AO integrals with ZeroMQ 2015-12-01 16:32:01 +01:00
dd78dd4324 Hartree-Fock with less MOs than AOs OK 2015-11-27 19:14:36 +01:00
ad4dc469cc SCF works with non-square matrices 2015-11-27 11:48:12 +01:00
627d405e54 Default level shift is 0.5 au 2015-11-27 09:03:03 +01:00
61bcd8c103 Eigenvalues are now printed with the correct sign 2015-11-26 15:00:02 +01:00
afbdda0dab README 2015-11-25 03:05:49 +01:00
62a8253244 Introduced Schwartz screening in map_get 2015-11-16 22:08:36 +01:00
1e336aeca1 Added Schwartz in AOs 2015-11-16 20:13:06 +01:00
0c84015982 Added level shift in Hartree-Fock 2015-11-16 19:00:49 +01:00
e033596481 Corrected Hartree-Fock MOs when not converged 2015-11-13 10:51:03 +01:00
696dcafed8 Update readme 2015-11-08 21:02:55 +01:00
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
1363b436e3 Accelerated pseudopotentials 2015-10-16 14:33:57 +02:00