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v0.5

v0.6

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v1.0

v1.1

e327757118 fixed rs_ks_scf density Emmanuel Giner 2019-01-09 18:38:44 +0100
83061d4779

Toto (#89) Anthony Scemama 2019-01-09 16:01:56 +0100
314e98a0d1 Little refractoring (#88) Thomas Applencourt 2019-01-09 09:00:56 -0600
2425201c81 changed save_singles to compute_singles Emmanuel Giner 2019-01-09 15:52:36 +0100
119150710e

Merge pull request #52 from scemama/master Emmanuel Giner 2019-01-09 15:34:21 +0100
b10f6227f3 Fixed FCI test Anthony Scemama 2019-01-09 14:00:43 +0100
9ed92354a4 fixed tests Anthony Scemama 2019-01-09 13:59:24 +0100
2efdecc167

Merge pull request #51 from scemama/master Emmanuel Giner 2019-01-09 12:41:17 +0100
ce325c71e9 Fixed paths.rc Anthony Scemama 2019-01-09 11:55:34 +0100
c0546531ae Better estimate of the PT2 memory Anthony Scemama 2019-01-09 11:49:08 +0100
a38b57ac34 Better estimate of the PT2 memory Anthony Scemama 2019-01-09 11:31:59 +0100
bd72bace4e Doc Anthony Scemama 2019-01-09 02:45:13 +0100
4258a7a6f2 Added qpsh, the QP shell Anthony Scemama 2019-01-09 02:44:30 +0100
0c02733cde Fixed ocaml.rc Anthony Scemama 2019-01-09 01:09:59 +0100
c5f03c9097 configure -help Anthony Scemama 2019-01-09 01:04:07 +0100
76144c90d4 Fixed rc Anthony Scemama 2019-01-09 00:55:22 +0100
8199ec2b5c Updated quantum_package.rc Anthony Scemama 2019-01-08 23:48:59 +0100
a37c1e3b68 Remove duplicates in selection buffer Anthony Scemama 2019-01-08 19:32:54 +0100
29898effae

Merge pull request #50 from scemama/master Emmanuel Giner 2019-01-08 19:16:34 +0100
a82cbdb22e Fixed fci Anthony Scemama 2019-01-08 19:02:04 +0100
bca983cd84 Updated scripts Anthony Scemama 2019-01-08 18:16:50 +0100
b7ab24aea2

Merge pull request #49 from scemama/master Emmanuel Giner 2019-01-08 11:54:10 +0100
62f0d2fc52 Doc Anthony Scemama 2019-01-08 11:10:41 +0100
c3326e5a5b Optim in PT2 Anthony Scemama 2019-01-07 18:08:38 +0100
45116ad60f

Merge pull request #48 from scemama/master Emmanuel Giner 2019-01-07 17:36:27 +0100
b2b73671b4 added frozen_orb_scd Emmanuel Giner 2019-01-07 17:34:35 +0100
9aee7fab76 Added FCI tests Anthony Scemama 2019-01-07 16:12:07 +0100
d90e7e33d6 Cleaned dgemm Anthony Scemama 2019-01-07 11:30:48 +0100
c48b0fa6f7 Merge branch 'toto' of git://github.com/eginer/quantum_package Anthony Scemama 2019-01-07 01:43:56 +0100
bab351a241 Fixed tests Anthony Scemama 2019-01-07 01:31:24 +0100
7258f78305 Improved KSRS, but tests fail Anthony Scemama 2019-01-07 01:19:01 +0100
3c5951c8e1 Error in tests Anthony Scemama 2019-01-07 00:50:25 +0100
f88bbbf11a Documentation Anthony Scemama 2019-01-07 00:39:54 +0100
61bc71a1c6 Shortened tests for Travis Anthony Scemama 2019-01-07 00:25:08 +0100
6e6a165610 changed tests in rs_ks_scf Emmanuel Giner 2019-01-06 21:16:09 +0100
d3b9bcc035 Merge branch 'scemama-master' into toto Emmanuel Giner 2019-01-06 20:54:44 +0100
6c9d4c3e21 Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master Emmanuel Giner 2019-01-06 20:45:13 +0100
55d34c1fc9 minor changes Emmanuel Giner 2019-01-06 20:43:28 +0100
e3a0722796 Stochastic selection work Anthony Scemama 2019-01-06 16:14:45 +0100
b8bd99d449 Fixing tests Anthony Scemama 2019-01-05 03:10:56 +0100
cbf86db3d0 Fixing tests Anthony Scemama 2019-01-05 03:10:00 +0100
beddd31c60 Rename one_e and two_e Anthony Scemama 2019-01-05 02:58:15 +0100
ec67a21235 Fixed test Anthony Scemama 2019-01-05 02:06:49 +0100
4504f35336 Fixed CISD test Anthony Scemama 2019-01-05 02:00:22 +0100
a85f1212f3 A lot of renaming Anthony Scemama 2019-01-05 01:51:21 +0100
af55bf49a1 A lot of renaming Anthony Scemama 2019-01-05 01:11:55 +0100
3c6942c690 Add new IO point for better restarting (#86) Thomas Applencourt 2019-01-04 15:57:29 -0600
d2179f5fab Fixed travis Anthony Scemama 2019-01-04 19:14:46 +0100
8c2603873a

Merge pull request #46 from scemama/master Emmanuel Giner 2019-01-04 18:37:05 +0100
cb0ac6956c Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2019-01-04 18:35:19 +0100
51f36f1389 EZFIO version 1.3.4 Anthony Scemama 2019-01-04 18:35:06 +0100
a80910081b Merge branch 'scemama-master' into toto Emmanuel Giner 2019-01-04 16:43:08 +0100
15c15a65f7 merge with Toto Emmanuel Giner 2019-01-04 16:42:55 +0100
c297dbef83 qp_test can run only one test Anthony Scemama 2019-01-04 03:19:20 +0100
0ee16e8d85 Reordered tests Anthony Scemama 2019-01-04 02:41:19 +0100
7d5b24f404 modified qp_e_conv_fci for pdf Emmanuel Giner 2019-01-04 02:18:54 +0100
d924386eed added qp_e_conv_fci and print_e_conv.irp.f Emmanuel Giner 2019-01-04 02:17:55 +0100
9541e7ac4a Documentation Anthony Scemama 2019-01-04 00:30:34 +0100
e46ea31b96 Tests OK for CISD Anthony Scemama 2019-01-04 00:03:37 +0100
b3f3a280fe S^2 penalty and cisd tests Anthony Scemama 2019-01-03 23:24:41 +0100
d1c324d8f3

Toto (#85) Anthony Scemama 2019-01-03 14:52:58 +0100
a45a5a9690 added EZFIO.cfg Emmanuel Giner 2019-01-03 13:23:38 +0100
b14c2de57f Merge branch 'scemama-master' into toto Emmanuel Giner 2019-01-03 12:58:53 +0100
84f02fa118 merged with toto Emmanuel Giner 2019-01-03 12:57:54 +0100
36234f0822 TODO Anthony Scemama 2019-01-02 23:22:46 +0100
a9191d23b2 Documentation Anthony Scemama 2019-01-02 23:04:13 +0100
c7894e3419

Toto (#84) Anthony Scemama 2019-01-02 21:48:54 +0100
590a0d5e41 Fixed tests in CIS Anthony Scemama 2019-01-02 21:41:38 +0100
3ca45776cb irpf90 v1.7.3 Anthony Scemama 2019-01-02 21:40:18 +0100
75ca9b2160 added 21.rsks.bats Emmanuel Giner 2019-01-02 16:10:15 +0100
e7833cafd8 Tests for CIS OK Anthony Scemama 2019-01-01 18:31:19 +0100
599a91d5aa introduced the sgn grids Emmanuel Giner 2018-12-31 13:10:17 +0100
dc87770c1a modifs in docs Emmanuel Giner 2018-12-31 00:47:32 +0100
8d75b5b609

Merge pull request #43 from scemama/master Emmanuel Giner 2018-12-31 00:11:53 +0100
74b50a4a05 Tests for CIS fail Anthony Scemama 2018-12-30 20:00:14 +0100
0fc96409f8 All Hartree-Fock tests OK Anthony Scemama 2018-12-30 14:51:10 +0100
4ba780b15b Merge branch 'toto' of https://github.com/eginer/quantum_package into toto Emmanuel Giner 2018-12-29 16:07:39 +0100
12489ce144 added some README.rst Emmanuel Giner 2018-12-29 16:07:37 +0100
6d808df0a0 changed the doc Emmanuel Giner 2018-12-29 16:04:53 +0100
814613fe7b added qp_e_conv_fci Emmanuel Giner 2018-12-29 15:24:35 +0100
c4fa0677e3 Fixed a few tests Anthony Scemama 2018-12-28 20:18:34 +0100
bb22f343e3

Merge pull request #42 from scemama/master Emmanuel Giner 2018-12-28 19:53:03 +0100
123de0381e Added modules Anthony Scemama 2018-12-28 19:50:28 +0100
54b151e947 Removed all modules of doc Anthony Scemama 2018-12-28 19:45:21 +0100
162f96c28b Merge Anthony Scemama 2018-12-28 19:44:10 +0100
062020ffdc Toto (#83) Emmanuel Giner 2018-12-28 19:41:11 +0100
606d20dc0f modifs in docs/intro Emmanuel Giner 2018-12-28 19:38:49 +0100
540c02c4aa README + configure Anthony Scemama 2018-12-28 19:19:14 +0100
56fd098580 README Anthony Scemama 2018-12-28 19:12:53 +0100
0aa04f1f30 Working on tests Anthony Scemama 2018-12-28 18:34:50 +0100
a7afb7fff0 Fixed a few tests Anthony Scemama 2018-12-28 18:18:48 +0100
b5402e5c15 Z-matrix tests Anthony Scemama 2018-12-28 18:11:49 +0100
3974f18dcd Added many test files Anthony Scemama 2018-12-28 16:09:36 +0100
6492c78f9e

Merge pull request #41 from scemama/master Emmanuel Giner 2018-12-28 15:50:28 +0100
a6fbca94d2 modified README.rst Emmanuel Giner 2018-12-28 15:47:23 +0100
55eb3a8301 modified some scripts Emmanuel Giner 2018-12-28 14:59:38 +0100
6e0a411d6b added ROHF_b2.gms.out Emmanuel Giner 2018-12-28 14:26:53 +0100
8ce4d462c8 minor changes in README.rst of many src files Emmanuel Giner 2018-12-26 16:45:57 +0100
aa48b24f0d Moved qp_plugins Anthony Scemama 2018-12-28 15:06:27 +0100
438b0ec484 modified some scripts Emmanuel Giner 2018-12-28 14:59:38 +0100