quantum_package

LCPQ/quantum_package

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TApplencourt-patch-1

TApplencourt-patch-2

complex

master

revert-186-master

v1

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v1.1

67161ce4e5 TODO Anthony Scemama 2018-12-28 14:28:21 +0100
95b618ceb6 added ROHF_b2.gms.out Emmanuel Giner 2018-12-28 14:26:53 +0100
3e54005d7e minor changes in README.rst of many src files Emmanuel Giner 2018-12-26 16:45:57 +0100
d292f00154 gitignore files Anthony Scemama 2018-12-25 19:24:43 +0100
ea6afea0a9 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-12-25 19:12:18 +0100
ed74e3a519 Documentation Anthony Scemama 2018-12-25 19:11:56 +0100
8e4c531015 Plugins Anthony Scemama 2018-12-25 19:09:41 +0100
0ba3fdd7a2 Documentation Anthony Scemama 2018-12-25 18:59:11 +0100
467cbc2fdf n_states=1 in fci test Anthony Scemama 2018-12-25 18:43:30 +0100
96bd53d83f Added tests for CIS and CISD Anthony Scemama 2018-12-25 18:40:39 +0100
a058a35204 Fixed tests Anthony Scemama 2018-12-25 18:19:06 +0100
916e87951d Fixed slow SCF Anthony Scemama 2018-12-25 17:48:55 +0100
327c4ace53 Updated tests Anthony Scemama 2018-12-25 10:56:56 +0100
e4b1f333dc Updated tests Anthony Scemama 2018-12-25 10:55:40 +0100
81a30fcf1a Merge branch 'eginer-toto' Anthony Scemama 2018-12-25 10:36:58 +0100
7688feef8f Merge branch 'toto' of git://github.com/eginer/quantum_package into eginer-toto Anthony Scemama 2018-12-25 10:36:41 +0100
3b2a2f66ca plugins file in docs Anthony Scemama 2018-12-25 10:32:28 +0100
3580fa39dd added pot_ao.irp.f Emmanuel Giner 2018-12-24 00:04:09 +0100
d926b20eab some cleaning and more explicit README Emmanuel Giner 2018-12-23 23:50:31 +0100
9dc1408907 minor modifs in README.rst Emmanuel Giner 2018-12-22 14:44:19 +0100
4f60b423bf merge alors Emmanuel Giner 2018-12-22 13:30:25 +0100
070f98e065 added print_wf Emmanuel Giner 2018-12-22 13:28:32 +0100
414df84781 Installation of external plugin works Anthony Scemama 2018-12-21 18:35:56 +0100
316695726b Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-12-21 18:17:48 +0100
d186d59d40 poule au pot (#80) Emmanuel Giner 2018-12-21 18:16:18 +0100
e9e768877d Cleaning scripts Anthony Scemama 2018-12-21 17:50:24 +0100
7409eefcc6 Fixed gitignore Anthony Scemama 2018-12-21 17:39:45 +0100
1b3d4f3514 added README.rst in hf and ks Emmanuel Giner 2018-12-21 16:47:03 +0100
fdb6147b0a merge with toto Emmanuel Giner 2018-12-21 16:36:53 +0100
8b959ec696 Moved bats files and added qp_test. Need to change travis Anthony Scemama 2018-12-21 16:34:04 +0100
1f4b5e8746 split the erf integrals Emmanuel Giner 2018-12-21 16:14:28 +0100
d8a515a683 Deactivated cache_compile by default Anthony Scemama 2018-12-21 15:20:54 +0100
3e78803d61 Added qp_plugins list -q Anthony Scemama 2018-12-21 15:19:28 +0100
d7856dcaa7 Added repository to qp_plugins create Anthony Scemama 2018-12-21 15:13:33 +0100
a7df8e6014 Fixed qp_plugins Anthony Scemama 2018-12-21 15:05:27 +0100
43e6f64969 Merge branch 'master' of https://github.com/scemama/quantum_package into toto Emmanuel Giner 2018-12-21 14:19:23 +0100
d6bb9dbe96 cleaning lengthy variables Emmanuel Giner 2018-12-21 14:15:55 +0100
69f98a8160 qp_plugins improved Anthony Scemama 2018-12-21 12:38:44 +0100
92a6be000d Merge branch 'scemama-master' into toto Emmanuel Giner 2018-12-21 11:47:17 +0100
be17b9b064 merge with toto Emmanuel Giner 2018-12-21 11:47:07 +0100
485dcb83b0 qp_plugins works Anthony Scemama 2018-12-21 11:41:28 +0100
4abb7c9444 Fixed compilation Anthony Scemama 2018-12-21 01:51:39 +0100
d34184d70c Makefile Anthony Scemama 2018-12-21 01:27:12 +0100
f28bc742a8 Fixing travis Anthony Scemama 2018-12-21 01:02:07 +0100
dbdaeae65a

Merge with manu (#79) Anthony Scemama 2018-12-21 00:55:43 +0100
1a4f4db0f2 TODO Anthony Scemama 2018-12-21 00:49:08 +0100
898c194219 config files Anthony Scemama 2018-12-21 00:45:50 +0100
a4f11b12fe Updated documentation Anthony Scemama 2018-12-21 00:13:41 +0100
045ebc9441 added kohn_sham Emmanuel Giner 2018-12-20 18:43:29 +0100
e2c380a1f3 added kohn_sham_range_separated Emmanuel Giner 2018-12-20 17:55:56 +0100
ffee456d62 hatree_fock is ok with scf_utils Emmanuel Giner 2018-12-20 17:52:17 +0100
1301bcd305 remove integrals_bielec_erf Emmanuel Giner 2018-12-20 17:17:27 +0100
4cadc75ec2 Merge branch 'scemama-master' into toto Emmanuel Giner 2018-12-20 17:12:31 +0100
82ec5fa9ba Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master Emmanuel Giner 2018-12-20 17:12:01 +0100
82279c889f added slater_rules_mono_bielec.irp.f Emmanuel Giner 2018-12-20 17:01:26 +0100
36f69cdb43 Renamed integrals Anthony Scemama 2018-12-20 16:45:21 +0100
07a96d2953 added scf_utils Emmanuel Giner 2018-12-20 16:40:54 +0100
acf5bd4d52 added dft_utils_two_body which works Emmanuel Giner 2018-12-20 16:07:06 +0100
a4344fc41f Removed threshold_selectors Anthony Scemama 2018-12-19 16:03:21 +0100
c1a6002d8c rm slave_cipsi Emmanuel Giner 2018-12-19 14:58:52 +0100
de690db59c Merge branch 'scemama-master' into toto Emmanuel Giner 2018-12-19 14:57:42 +0100
90f2d8b661 rm slave_cipsi Emmanuel Giner 2018-12-19 14:57:28 +0100
d60d65b08b Fixed QP_MAXMEM Anthony Scemama 2018-12-19 14:50:34 +0100
e6bb71b88a added script_CIPSI_RSH.sh Emmanuel Giner 2018-12-19 14:49:58 +0100
17ec0f5f75 Fixed merge Anthony Scemama 2018-12-19 14:44:01 +0100
28bd117554 Merge with @eginer Anthony Scemama 2018-12-19 14:43:10 +0100
efc9c449e5 Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-12-19 14:34:20 +0100
0142a2402e

Marcon demission! (#78) Anthony Scemama 2018-12-19 14:34:00 +0100
1e2255ac88 Fixed tests Anthony Scemama 2018-12-19 14:33:42 +0100
02c8e66980 added dft_utils_two_body and it compilates Emmanuel Giner 2018-12-19 12:40:48 +0100
430cbc91e2 added dft_utils_one_body Emmanuel Giner 2018-12-18 20:32:32 +0100
bc39df1a01 added density_for_dft, dft_keywords and data_energy_and_density Emmanuel Giner 2018-12-18 19:56:00 +0100
a750ed71cc added exemples for determinants and bitmask Emmanuel Giner 2018-12-18 19:05:32 +0100
9ee34037ad added becke_numerical_grid/example.irp.f Emmanuel Giner 2018-12-18 19:03:29 +0100
d1889024d0 Update todo Anthony Scemama 2018-12-18 18:33:01 +0100
fac770f22d

Merge pull request #37 from scemama/master Emmanuel Giner 2018-12-18 18:26:36 +0100
673f44080c Need Anthony Scemama 2018-12-18 18:19:43 +0100
3b8f0c3338 Added @eginer's becke_numerical_grid Anthony Scemama 2018-12-18 18:14:17 +0100
4b21b8cd0e Fixed tests Anthony Scemama 2018-12-18 17:30:16 +0100
536ac314b1 Documentation Anthony Scemama 2018-12-18 17:13:54 +0100
cea7813857 Added files Anthony Scemama 2018-12-18 17:06:21 +0100
3194178dd2 Removed uppercases in filenames Anthony Scemama 2018-12-18 16:48:33 +0100
ba839928db Renaming in lowercase Anthony Scemama 2018-12-18 16:11:25 +0100
67e71e5931 Removed dead code Anthony Scemama 2018-12-18 15:45:40 +0100
dea9dc9c36 Doc Anthony Scemama 2018-12-18 09:57:58 +0100
988d99a242 Fixed QP_MAXMEM Anthony Scemama 2018-12-14 10:50:30 +0100
0a48b4fc36 Install fails because of bug in opam installer Anthony Scemama 2018-12-14 10:29:49 +0100
218f808554 Env variables in build.ninja Anthony Scemama 2018-12-14 10:19:48 +0100
8f5b89f122 configure Anthony Scemama 2018-12-14 10:16:13 +0100
07e70a9e7c configure Anthony Scemama 2018-12-14 10:01:10 +0100
d9fbf39038 Bug in IRPF90 when program is in a comment Anthony Scemama 2018-12-14 09:41:36 +0100
fe33840e18 Forgot memory.irp.f Anthony Scemama 2018-12-14 09:37:28 +0100
69c6361cd7 Fixed configure Anthony Scemama 2018-12-14 09:35:37 +0100
5edb9bc087 Check memory in Davidson Anthony Scemama 2018-12-13 17:11:07 +0100
c70cd43bcc Check memory in Davidson Anthony Scemama 2018-12-13 17:05:03 +0100
8eed3cc30f Check memory Anthony Scemama 2018-12-13 16:53:47 +0100
a9edb4907e Merge branch 'master' of github.com:scemama/quantum_package Anthony Scemama 2018-12-13 10:26:08 +0100
207215e8f7 Fix: Pass user lib (the one in conf.cfg) to IRP.f90 (#246) Thomas Applencourt 2018-12-09 10:54:54 -0600
0cfef83090 Fix a few things (#76) Thomas Applencourt 2018-12-09 10:49:26 -0600
81ed46bd7d

Fix: Pass user lib (the one in conf.cfg) to IRP.f90 TApplencourt-patch-2 Thomas Applencourt 2018-12-06 18:48:51 -0600