LCPQ/quantum_package
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2,185 Commits 6 Branches 5 Tags 93 MiB
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33 Commits

Author SHA1 Message Date
Anthony Scemama
a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
Emmanuel Giner
3b8239976a minor modifs in FOBOCI 2017-03-20 16:21:00 +01:00
Emmanuel Giner
cf55bf8093 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 16:23:03 +01:00
Emmanuel Giner
d93d28360f added track_orb.irp.f 2017-03-17 16:17:34 +01:00
Emmanuel Giner
65fb9bce6e Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 11:50:43 +01:00
Emmanuel Giner
dd981ed4e9 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-03-17 11:47:11 +01:00
Emmanuel Giner
e8e7985429 minor changes in plugins/FOBOCI/SC2_1h1p.irp.f 2017-03-17 11:46:43 +01:00
Emmanuel Giner
ffb8338487 added density.irp.f 2017-03-17 11:45:35 +01:00
Emmanuel Giner
c5cc7e4d47 New version of FOBOCI 2017-03-17 11:40:48 +01:00
Emmanuel Giner
a72b890b92 debugging FOBOCI 2017-03-16 21:21:27 +01:00
Anthony Scemama
40d5274dae logical comparisons with .eqv. 2016-11-14 19:33:17 +01:00
Anthony Scemama
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
Emmanuel Giner
bd91472407 selected integrals is ok 2016-10-12 21:29:15 +02:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
Anthony Scemama
2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
Anthony Scemama
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
Anthony Scemama
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
Anthony Scemama
98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
Anthony Scemama
342927be90 Rewrote s2 2016-09-17 00:13:04 +02:00
Emmanuel Giner
a0d5869054 Modifs of fobo-scf 2016-07-16 16:09:50 +02:00
Anthony Scemama
67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package 
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
 2016-05-13 10:25:50 +02:00
Anthony Scemama
0821e76995 Extract CAS 2016-04-11 10:39:27 +02:00
Emmanuel Giner
80cf1472ca added the two body dm alpha beta 2016-04-04 17:28:49 +02:00
Emmanuel Giner
470a6d51c9 rm FOBOCI/H_apply_dressed_autonom_bis.irp.f 2016-03-14 16:21:05 +01:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
4cef44732e Program FOBO-SCF works 2016-03-14 16:01:55 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Emmanuel Giner
518520d619 Changes in FOBOCI 2016-02-19 17:32:35 +01:00
Anthony Scemama
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
87ae288904 Modifications of do_double_exc in generate_h_apply 2016-02-18 17:06:22 +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