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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Commit Graph

2518 Commits

Author SHA1 Message Date
Yann Garniron
e1fb8eded2 hardcoded and arbitrary target absolute error for mrcc_zmq 2017-11-20 10:56:04 +01:00
Yann Garniron
159b4ce498 checkpoints were triggered at wrong time 2017-11-07 15:04:12 +01:00
Yann Garniron
db5d329062 corrected small bias - better balanced checkpoints 2017-11-07 11:46:39 +01:00
Yann Garniron
19f3671775 checkpointed mrcc_zmq 2017-11-06 13:18:23 +01:00
Yann Garniron
d84fbabb8d mrcc_zmq 2017-10-27 11:14:22 +02:00
Yann Garniron
2f2840ebb5 missing files....... 2017-10-23 09:57:33 +02:00
Yann Garniron
b5b333904f mrcc dressing on first column ; mrcc_stoch estimates energy from dressing 2017-10-23 09:56:38 +02:00
Yann Garniron
8803659492 missing file... 2017-10-12 10:06:25 +02:00
Yann Garniron
df26d62868 experimental mrcc_sto 2017-10-12 10:05:27 +02:00
Yann Garniron
b5750ed87b not very efficient but working mrsc2 2017-10-06 13:05:57 +02:00
813d8d5e0f Merge branch 'master' of github.com:scemama/quantum_package 2017-09-25 18:14:36 +02:00
6b6ca9e7b6 print_integrals_ao 2017-09-25 18:14:11 +02:00
b157f952fb Optimization in selection 2017-09-25 14:10:20 +02:00
f09bd45885 Optimization in selection 2017-09-25 13:23:26 +02:00
9776667a3a README 2017-09-20 12:48:37 +02:00
f3501a2eda Added qp_find_pi_space.ml 2017-09-19 18:59:32 +02:00
c8f676166b Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 19:53:57 +02:00
873112cb84 Fixed overlap in Ocaml 2017-09-14 19:35:38 +02:00
458bda7ee0 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 19:34:58 +02:00
52e458602d Added Phi_S and Natural transition MOs with thibaudetienne 2017-09-14 19:34:42 +02:00
7f0f90b442 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-14 18:39:45 +02:00
7c8f56bd06 Fixed qp_overlap_of_wf.ml 2017-09-14 18:39:40 +02:00
0e334e108f Manual install of Lapack 2017-09-14 18:36:21 +02:00
d6b160053d Manual install of Lapack 2017-09-14 18:20:00 +02:00
899a764147 Manual install of Lapack 2017-09-14 18:13:20 +02:00
400225bd7b travis openblas 2017-09-14 17:47:09 +02:00
d4f764b84a travis gcc-4.9 2017-09-14 17:35:09 +02:00
f07790632d print 2017-09-14 17:20:42 +02:00
07c7804658 Fixed itegral8 in CASSD 2017-09-14 17:16:33 +02:00
Anthony Scemama
6542a97be4 Update EZFIO.cfg 2017-09-14 13:52:32 +02:00
f42ffa7784 Fixed integral8 2017-09-14 12:43:18 +02:00
1e40552708 Cleaning 2017-09-14 11:36:27 +02:00
091e9a0208 Merge branch 'master' of github.com:scemama/quantum_package 2017-09-13 20:48:33 +02:00
2da264acd1 Fixed OCaml 2017-09-13 20:44:12 +02:00
a7616ebad4 Fixed OCaml 2017-09-13 20:41:12 +02:00
972147dc6f Fixed MOGuess 2017-09-13 18:23:20 +02:00
53bca8fc92 Fixed EZFIO.cfg 2017-09-13 17:37:54 +02:00
202a5ac1a2 Fixed warning 2017-09-13 17:24:29 +02:00
a5ff15f459 Introduced Phi_S 2017-09-13 16:51:46 +02:00
788b6cfe49 Fixed Huckel guess 2017-09-13 10:04:35 +02:00
eed7cc8c14 Fixed 2017-09-13 09:06:32 +02:00
485ffb4bef ao_to_mo is broken 2017-09-12 01:57:45 +02:00
fa58b656f8 Fixed AOs to MOs 2017-09-11 23:48:52 +02:00
54c4a6ed7b Typos 2017-09-01 14:42:54 +02:00
5ba33d3630 Updated Git.ml 2017-09-01 14:34:53 +02:00
f2cb73f006 Increased integrals cache to 128 MOs 2017-08-20 12:27:08 +02:00
d1c9f179bc OCaml 4.04 2017-08-18 19:48:22 +02:00
996f46d630 Merge branch 'master' of github.com:scemama/quantum_package 2017-08-18 19:47:04 +02:00
2244411e0c Merge branch 'LCPQ-master'
Conflicts:
	install/scripts/install_ocaml.sh
2017-08-18 19:46:54 +02:00
c45c393983 Merge branch 'master' of github.com:LCPQ/quantum_package into LCPQ-master 2017-08-18 19:44:40 +02:00