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2,185 Commits 6 Branches 5 Tags 93 MiB
a2750bb55c
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55 Commits

Author SHA1 Message Date
Anthony Scemama
a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
Emmanuel Giner
b0a3c73b89 fixed the factor 2 in lebedev 2017-04-13 18:32:14 +02:00
Emmanuel Giner
03c50ebd2f merged with toto 2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731 beginning to debug dft 2017-04-13 14:55:10 +02:00
Anthony Scemama
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
Anthony Scemama
93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
Anthony Scemama
f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
Emmanuel Giner
6e91ca9104 minor modifs 
mend
 2017-03-27 15:28:20 +02:00
Emmanuel Giner
7fb1132b86 strange things in MRPT 2017-03-24 22:49:59 +01:00
Emmanuel Giner
3c9c51ad12 merged 2017-03-24 22:32:52 +01:00
Emmanuel Giner
89ae9650aa minor changes 2017-03-24 22:31:06 +01:00
Emmanuel Giner
11172c8439 Minor changes 2017-03-20 17:27:23 +01:00
Emmanuel Giner
f188250b24 merged files 2017-03-20 16:34:57 +01:00
Emmanuel Giner
3b8239976a minor modifs in FOBOCI 2017-03-20 16:21:00 +01:00
Emmanuel Giner
3426fdc10a minor changes 2017-03-17 16:20:37 +01:00
Emmanuel Giner
a72b890b92 debugging FOBOCI 2017-03-16 21:21:27 +01:00
Emmanuel Giner
4e0c71df10 density based mrpt2 2017-02-06 21:28:01 +01:00
Emmanuel Giner
de209b3fa8 pouet 2017-02-03 11:51:22 +01:00
Anthony Scemama
2fe656d418 Cochonneries 2017-01-16 16:31:49 +01:00
Yann Garniron
9e11ebdc72 Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 
Conflicts:
	plugins/Full_CI_ZMQ/selection_double.irp.f
	src/Davidson/diagonalization_hs2.irp.f
 2017-01-12 16:19:39 +01:00
Emmanuel Giner
eda249e631 final version of MRPT, at least I hope 2016-12-05 15:10:53 +01:00
Anthony Scemama
d00c312361 Moved MRPT_Utils 2016-11-30 17:02:28 +01:00
Emmanuel Giner
a946fc615b Beginning to merge MRCC and MRPT 2016-11-29 16:48:24 +01:00
Emmanuel Giner
38ccfc0cf1 Trying do really fo sin free multiple excitations 2016-11-28 14:51:12 +01:00
Emmanuel Giner
8c6bb03a23 Fixed the perturbation with psi_ref instead of psi_det 2016-11-25 23:07:45 +01:00
Anthony Scemama
b97ca19a8c Made MRPT_Utils a core module 2016-11-11 23:12:48 +01:00
Anthony Scemama
ea36e3aa28 Cleaned MRPT 2016-11-04 22:31:55 +01:00
Anthony Scemama
e8e35c8215 Corrected S2 bug in Davidson of MRCC 2016-11-04 18:03:32 +01:00
Anthony Scemama
225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
Anthony Scemama
a592143744 Working on mrpt 2016-11-03 12:05:19 +01:00
Anthony Scemama
e17e530ce1 Now compiles with gfortran 2016-11-02 23:55:19 +01:00
Anthony Scemama
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
Emmanuel Giner
50d1f364e0 Phase problem fixed 2016-09-20 12:04:48 +02:00
Emmanuel Giner
376e4940db second order works for 2p 2016-09-19 18:06:34 +02:00
Emmanuel Giner
c6b7acbc4e definitive version for the second order of 1h2p and 2h1p 2016-09-19 13:38:37 +02:00
Emmanuel Giner
a73461035f second order ok for 2h1p 2016-09-18 20:53:28 +02:00
Emmanuel Giner
fbb1409b35 second order for 1h2p with mono excitations 2016-09-18 19:46:13 +02:00
Emmanuel Giner
c2e04c647c Interaction with Dyall Hamiltonian for the third order 2016-09-15 21:21:41 +02:00
Emmanuel Giner
8a94e0e972 working on second order corrections with multi parentage 2016-09-15 18:34:07 +02:00
Emmanuel Giner
0ebfef5233 new way works for the 1h2p 2016-09-11 13:13:46 +02:00
Emmanuel Giner
8ad7a5c82f merging with new way 2016-09-10 17:00:34 +02:00
Emmanuel Giner
156cbbdb27 New way pt2 is ok for 2h1p 2016-09-10 16:51:09 +02:00
Emmanuel Giner
9a152ca037 Beginning new way for computing pt2 2016-09-10 12:32:33 +02:00
Emmanuel Giner
9121d1a604 corrected bugs in fock for MRPT 2016-09-08 15:48:52 +02:00
Emmanuel Giner
a6dced35ac strange things in MRPT 2016-09-08 12:28:02 +02:00
Emmanuel Giner
d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Emmanuel Giner
dbf894a99a mrpt new with multi state version 2016-09-01 17:43:33 +02:00