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963b3f352b

Merge 1ef1037324aeeb75c19650492a1542b3a485dab9 into edd9add59ff4547c41a99f129d34b52efa79bcf4 Anthony Scemama 2020-12-19 15:30:32 +01:00
1ef1037324 branch 'garniron-master' Anthony Scemama 2020-12-19 15:28:02 +01:00
f5dbaaf452 Merge branch 'master' of https://github.com/garniron/quantum_package into garniron-master Anthony Scemama 2020-12-19 15:27:41 +01:00
edd9add59f fixed bug in FOBOSCF master Emmanuel Giner 2019-06-28 00:16:47 +02:00
ef85dcd5b1 FOBOCI compiles Emmanuel Giner 2019-06-27 23:38:05 +02:00
739f5d307d

Update README.md Anthony Scemama 2019-04-09 19:16:50 +02:00
a71c08be3d

Update README.md Anthony Scemama 2019-03-15 08:43:32 +01:00
87109fb96b Fixed EZFIO Anthony Scemama 2019-02-05 21:59:26 +01:00
c669730999

Update README.md Anthony Scemama 2019-02-05 16:28:25 +01:00
5fb7a408b5 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2019-02-05 16:23:51 +01:00
3c78d54d2b README Anthony Scemama 2019-02-05 16:23:47 +01:00
5f0a6b4c27 Documentation and reordering of AOs. Anthony Scemama 2019-01-18 01:15:15 +01:00
67a51bfbf1 Merge branch 'toto' of github.com:eginer/quantum_package Anthony Scemama 2019-01-17 14:48:35 +01:00
56a668b8a1 Removed EMSL dependency add added text files Anthony Scemama 2019-01-17 14:00:37 +01:00
fb46e55f18 modify prints in print_summary and added expectation value of s2 independant from eigenvectors Emmanuel Giner 2019-01-17 10:57:27 +01:00
c461a7840d Merge branch 'toto' of https://github.com/eginer/quantum_package into toto Emmanuel Giner 2019-01-16 20:20:01 +01:00
151d71aefc merge eginer 2019-01-16 20:19:09 +01:00
a0aba25360

Merge pull request #64 from scemama/master Emmanuel Giner 2019-01-16 20:17:53 +01:00
e5cbc2c466 unset the automatic qpsh at the end of the configure eginer 2019-01-16 20:17:46 +01:00
c49dc4ddc0 Documentation Anthony Scemama 2019-01-16 19:06:24 +01:00
dba07af142 Renamed qp_create_ezfio Anthony Scemama 2019-01-16 18:31:10 +01:00
6b18116a7d Merge branch 'toto' of github.com:eginer/quantum_package Anthony Scemama 2019-01-16 18:24:34 +01:00
b8322eb01d Added qp_reset Anthony Scemama 2019-01-16 18:22:16 +01:00
03b0b10acd Merge branch 'toto' of https://github.com/eginer/quantum_package into toto Emmanuel Giner 2019-01-16 17:50:32 +01:00
9ab0c91b32

Merge pull request #63 from scemama/master Emmanuel Giner 2019-01-16 17:48:45 +01:00
f42affd833 fixed qp_path Anthony Scemama 2019-01-16 17:45:18 +01:00
ee3d541437 Merge branch 'toto' of https://github.com/eginer/quantum_package into toto Emmanuel Giner 2019-01-16 17:32:29 +01:00
e4cb08efc9 load user bashrc Emmanuel Giner 2019-01-16 15:29:40 +01:00
1cf73ea3b6 merge with scemama Emmanuel Giner 2019-01-16 15:21:51 +01:00
1ecd6d6b47 Merge https://github.com/scemama/quantum_package into toto Emmanuel Giner 2019-01-16 15:21:12 +01:00
4748f906b2 Merge github.com:scemama/quantum_package into toto Emmanuel Giner 2019-01-16 15:17:47 +01:00
6f35f634de Fixed qp command Anthony Scemama 2019-01-16 15:09:11 +01:00
6ada723926

Merge pull request #62 from scemama/master Emmanuel Giner 2019-01-16 15:03:47 +01:00
0bfc60ee93 creating doc for programs Anthony Scemama 2019-01-16 14:59:22 +01:00
fd93373543 Working on doc Anthony Scemama 2019-01-16 11:47:09 +01:00
ca9ade631d

Merge pull request #61 from scemama/master Emmanuel Giner 2019-01-16 00:20:27 +01:00
0b1dc18342 Fixed qp set Anthony Scemama 2019-01-16 00:13:22 +01:00
ee14509458 Bug with gortran6 Anthony Scemama 2019-01-16 00:00:00 +01:00
be22be77cb Fixed ninja Anthony Scemama 2019-01-15 23:56:00 +01:00
5b5b0990e1 Subshell in configure Anthony Scemama 2019-01-15 23:47:03 +01:00
659e75ae4b Merge branch 'toto' of https://github.com/eginer/quantum_package into toto Emmanuel Giner 2019-01-15 23:43:06 +01:00
a98a498bd4 modified scripts/hello.py Emmanuel Giner 2019-01-15 23:42:36 +01:00
b4ba8e155f Merge branch 'toto' of github.com:eginer/quantum_package Anthony Scemama 2019-01-15 23:40:31 +01:00
588a6effa4

Merge pull request #60 from scemama/master Emmanuel Giner 2019-01-15 23:43:01 +01:00
f80a63031b Merge branch 'toto' of github.com:eginer/quantum_package Anthony Scemama 2019-01-15 23:40:15 +01:00
a0dd0ff01d Fixed bats install Anthony Scemama 2019-01-15 23:39:43 +01:00
0655723285

Merge pull request #59 from scemama/master Emmanuel Giner 2019-01-15 23:37:47 +01:00
c1af929527 ASCII Anthony Scemama 2019-01-15 23:31:41 +01:00
d3c7be5ec2

Merge pull request #58 from scemama/master Emmanuel Giner 2019-01-15 22:16:04 +01:00
f55f20d7b6 Added Python directory Anthony Scemama 2019-01-15 22:10:38 +01:00
a5febdca93

Merge pull request #57 from scemama/master Emmanuel Giner 2019-01-15 20:22:53 +01:00
5c8d1523b7 minor modifs Emmanuel Giner 2019-01-15 20:19:08 +01:00
95ccb8849a Improved configure script Anthony Scemama 2019-01-15 18:53:44 +01:00
6f65292bab

Merge pull request #56 from scemama/master Emmanuel Giner 2019-01-15 17:54:33 +01:00
d62017af67 Changed again default of pt2_relative_error Anthony Scemama 2019-01-15 15:31:43 +01:00
b1f17b91f8 Fixed multi-state selection Anthony Scemama 2019-01-15 11:44:29 +01:00
3529637c32 Fixed qp_srun Anthony Scemama 2019-01-15 10:37:15 +01:00
7408fe1b75 blanks Anthony Scemama 2019-01-15 01:28:04 +01:00
88b1f6ff32 Merge branch 'toto' of github.com:eginer/quantum_package Anthony Scemama 2019-01-15 01:26:14 +01:00
2d77f94d91 Fixed qp_create Anthony Scemama 2019-01-15 01:26:01 +01:00
5455163c2f Changed default to pt2 error = 1.e-3 Anthony Scemama 2019-01-15 00:49:54 +01:00
78c58cd351 Fixed qp_plugins -u Anthony Scemama 2019-01-15 00:48:28 +01:00
71bc405613 Fixed qp_create Anthony Scemama 2019-01-15 00:43:33 +01:00
e910a19972 Fixed travis Anthony Scemama 2019-01-15 00:41:39 +01:00
1e2ad83cee

Merge pull request #55 from scemama/master Emmanuel Giner 2019-01-14 23:16:33 +01:00
fedca82f17 Merge branch 'toto' of github.com:eginer/quantum_package Anthony Scemama 2019-01-14 22:43:18 +01:00
bb87884c96 Coding conventions Anthony Scemama 2019-01-14 22:40:27 +01:00
1ed1733332 Improved qp completion Anthony Scemama 2019-01-14 22:37:24 +01:00
cd7d0280d7 Fixed options Anthony Scemama 2019-01-14 19:52:41 +01:00
7d4690a669 modified example in grid_becke Emmanuel Giner 2019-01-14 15:29:01 +01:00
316fb508d5 Cleaning in scripts Anthony Scemama 2019-01-14 15:20:51 +01:00
218ccae739 merge Emmanuel Giner 2019-01-14 07:29:13 +01:00
2ad39fae6a Update doc for qp_run Anthony Scemama 2019-01-13 14:57:53 +01:00
54a5e30c1d fixed qp_export_as_tgz Anthony Scemama 2019-01-13 14:31:23 +01:00
245d51d118 Improved irpf90 installation Anthony Scemama 2019-01-13 14:22:10 +01:00
b83ab276ad Update qp_export_as_tgz Anthony Scemama 2019-01-13 13:47:05 +01:00
82ffea992d Fixed qpsh on CALMIP Anthony Scemama 2019-01-13 00:02:22 +01:00
78952d6e15 Optimization Anthony Scemama 2019-01-12 22:28:24 +01:00
710198f32f Optimmization Anthony Scemama 2019-01-12 22:12:59 +01:00
69faa958f6 Fixed tests Anthony Scemama 2019-01-12 15:17:11 +01:00
5b94cf4ad7 Cleaning Anthony Scemama 2019-01-12 11:51:57 +01:00
c312b1de9b FIxed HF test Anthony Scemama 2019-01-12 11:00:25 +01:00
43a9f7f302 fixed qp_convert Anthony Scemama 2019-01-12 02:41:16 +01:00
cf2fa908e2 Merge branch 'toto' of github.com:eginer/quantum_package Anthony Scemama 2019-01-11 19:58:21 +01:00
43c42b05e5 Can extract multiple states Anthony Scemama 2019-01-11 19:49:48 +01:00
3725952d59 fixed bugs Emmanuel Giner 2019-01-11 19:42:53 +01:00
3f7cc67646 modifs in doc Emmanuel Giner 2019-01-11 19:37:06 +01:00
815b7b2d18 Command_line.ml Anthony Scemama 2019-01-11 19:10:12 +01:00
a30f05b660 Merge branch 'toto' of https://github.com/eginer/quantum_package into toto Emmanuel Giner 2019-01-11 16:21:23 +01:00
c1bb8278e9 modify the doc Emmanuel Giner 2019-01-11 16:21:19 +01:00
5cf9f81f4b more detailed documentation on the doc of the programs Emmanuel Giner 2019-01-11 16:20:45 +01:00
42b287aa2a TODO Emmanuel Giner 2019-01-11 12:21:25 +01:00
b52bf0fd31 TODO Emmanuel Giner 2019-01-11 12:21:02 +01:00
b99d4ba797 modified the doc eginer 2019-01-10 18:57:58 +01:00
443a0f59e5

Merge pull request #53 from scemama/master Emmanuel Giner 2019-01-10 17:55:41 +01:00
7bee661166 merged eginer 2019-01-10 17:54:30 +01:00
eedab7f7df merged eginer 2019-01-10 17:54:09 +01:00
9f9f7d7870 changes eginer 2019-01-10 17:52:54 +01:00
c4a0ccbd3e Merge branch 'toto' of github.com:eginer/quantum_package Anthony Scemama 2019-01-10 09:05:08 +01:00
c53b3ebade renaming massive on one e density Emmanuel Giner 2019-01-09 19:16:58 +01:00