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LCPQ/quantum_package

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v1.1

fbe4531125 Acceleration of davidson Anthony Scemama 2014-05-30 23:01:56 +0200
4feffb008f Corrected filter_connected_davidson Anthony Scemama 2014-05-30 22:48:09 +0200
868ef807bd CISD_SC2 ok, CISD_SC2_selected ok Manu 2014-05-30 18:07:04 +0200
7cefd341bb Accelerated Davidson with connection map Anthony Scemama 2014-05-30 17:12:10 +0200
cbc70ec1db Merge branch 'master' of github.com:LCPQ/quantum_package Manu 2014-05-29 10:54:21 +0200
ab799d5acb Multistate corrected Anthony Scemama 2014-05-29 03:40:06 +0200
cbf39830bc Added Generators_full module Anthony Scemama 2014-05-29 01:46:50 +0200
4125127c2a Removed /home/scemama/irpf90/bin/irpf90 from setup_env.sh Anthony Scemama 2014-05-29 01:41:40 +0200
0dc90dbde8 Updated FCI Anthony Scemama 2014-05-29 01:38:46 +0200
1ba8f49949 Corrected bugs Anthony Scemama 2014-05-28 23:12:00 +0200
07b8e89fed Merge branch 'master' of github.com:LCPQ/quantum_package Manu 2014-05-27 17:44:17 +0200
9897ba6c19 CISD selection + MP2 clean Anthony Scemama 2014-05-27 17:30:44 +0200
a080aea48d Merge branch 'master' of github.com:LCPQ/quantum_package Manu 2014-05-27 01:27:51 +0200
1ab5559b1a add Dets/Makefile Manu 2014-05-27 01:27:08 +0200
186b3a9e57 removed small contributions Anthony Scemama 2014-05-27 00:21:32 +0200
d8350efb49 Davidson convergence criteria Anthony Scemama 2014-05-27 00:19:03 +0200
9af8b74f4a Add the possibility to abort cleanly a running Davidson or integrals Anthony Scemama 2014-05-26 22:40:42 +0200
4fca291344 Accelerated selection Anthony Scemama 2014-05-26 21:42:16 +0200
37a639c62c Cleaned selection. Anthony Scemama 2014-05-26 13:09:32 +0200
583e8859d0 CISD is cleaned. Perturbation/selection is broken Anthony Scemama 2014-05-25 01:18:41 +0200
d5bbe35bff Introduced generators_bitmask in EZFIO Anthony Scemama 2014-05-24 11:01:28 +0200
1caa90b2ae Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2014-05-24 03:55:15 +0200
412f03f68e Added missing makefile Anthony Scemama 2014-05-24 03:54:18 +0200
f21604e6fb Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2014-05-24 03:46:33 +0200
741cd36db2 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2014-05-24 03:29:35 +0200
64a14b52e9 Selection and perturbation work. Introduced new tests. Anthony Scemama 2014-05-24 02:39:18 +0200
1ffbeb6167 add ASSUMPTION.rst Manu 2014-05-22 11:24:36 +0200
006e0affd0 added NEEDED_MODULES Makefile for the CIS_dressed Manu 2014-05-22 11:23:45 +0200
8860deb8b8 add Makefile.config.example Manu 2014-05-22 11:17:36 +0200
6b3c7c29b0 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2014-05-21 22:46:49 +0200
9e16c5526a Merge branch 'master' of github.com:LCPQ/quantum_package Manu 2014-05-21 22:42:13 +0200
14c43916ca Changes in /Hartree_Fock/README.srt Manu 2014-05-21 22:41:26 +0200
62811d792b Bug in Lowdin orthonormalization openMP Anthony Scemama 2014-05-21 18:35:14 +0200
d09b56c60e Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2014-05-21 16:37:59 +0200
a345c0ce31 Dangerous commit Anthony Scemama 2014-05-21 16:37:54 +0200
3b18250977 CIS(DT) works Manu 2014-05-19 18:35:56 +0200
0ddfe658cc Perturbation OK. Need to add tests Anthony Scemama 2014-05-18 22:46:38 +0200
f55948890a merged Manu 2014-05-17 16:22:22 +0200
a346488c3a merged Manu 2014-05-17 16:20:51 +0200
80f863ef3a Accelerated Davidson Anthony Scemama 2014-05-17 14:20:55 +0200
098a386411 Merge lpqlx139:/home/scemama/quantum_package Anthony Scemama 2014-05-16 23:49:25 +0200
c6d740bb89 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2014-05-16 23:48:47 +0200
a13266008b Details Anthony Scemama 2014-05-16 23:48:25 +0200
13ee3531ee Acceleration of filter_connected and Davidson Anthony Scemama 2014-05-15 17:58:30 +0200
df9efae335 Accelerated Davidson Anthony Scemama 2014-05-15 00:28:25 +0200
e1d2a79b3b Davidson multistates works in a very standard version Anthony Scemama 2014-05-14 15:40:40 +0200
59c37a79ff Update documentation Anthony Scemama 2014-05-14 00:07:58 +0200
3e7c65d858 Updated documentation Anthony Scemama 2014-05-14 00:01:31 +0200
b02cfe8dc3 CISD OK Anthony Scemama 2014-05-13 13:57:58 +0200
54d0f4161e Corrected OpenMP bugs Anthony Scemama 2014-04-26 01:18:26 +0200
6a9ebb343b Corrected bug in ROHF Anthony Scemama 2014-04-25 23:55:54 +0200
13d4bf8b0e Accelerated Hartree-Fock Anthony Scemama 2014-04-25 22:43:34 +0200
7db8b1eab0 Hartree-Fock without MO bielec map Anthony Scemama 2014-04-25 22:18:26 +0200
b9cfe96b17 Bug in diag_fock Anthony Scemama 2014-04-25 10:25:05 +0200
c03132b4f9 Minor changes in Hartree-Fock Anthony Scemama 2014-04-24 12:31:15 +0200
6ad651c46c Added Hartree-Fock in MO basis Anthony Scemama 2014-04-23 22:10:36 +0200
42490c6e30 Documentation Anthony Scemama 2014-04-18 00:17:22 +0200
cd418ee484 Added Bi-electronic integrals module Anthony Scemama 2014-04-17 23:50:51 +0200
b4904d65df Test in bitmasks Anthony Scemama 2014-04-17 15:10:26 +0200
0764aa259d Added Mono Integrals. Works in openMP Anthony Scemama 2014-04-16 22:16:32 +0200
e1ed65a1a6 Merge branch 'master' of github.com:LCPQ/quantum_package Anthony Scemama 2014-04-15 10:45:05 +0200
726ee68187 MO SCF iterations Anthony Scemama 2014-04-15 10:44:22 +0200
2f3c451a4e Updated input files with atom labels Anthony Scemama 2014-04-11 01:56:30 +0200
585eb90a77 rst format in output directory Anthony Scemama 2014-04-11 01:53:15 +0200
4a3e16a5ae Added tests for AOs Anthony Scemama 2014-04-10 23:01:15 +0200
bc5340a751 Added tests for Nuclei Anthony Scemama 2014-04-10 22:41:04 +0200
65cef0f6e6 Documented MOs Anthony Scemama 2014-04-10 22:26:42 +0200
fa9984c495 Documented MOs Anthony Scemama 2014-04-10 22:17:26 +0200
b3cac81524 Documented AOs module Anthony Scemama 2014-04-10 22:07:04 +0200
7ed4489fe1 Tests more general Anthony Scemama 2014-04-07 22:47:34 +0200
74c2658546 Run tests in parallel using python multiprocessing pool Anthony Scemama 2014-04-07 21:13:24 +0200
c70e4591a9 Tests for integration Anthony Scemama 2014-04-07 20:01:30 +0200
48c8616c29 Ezfio_files tested Anthony Scemama 2014-04-07 17:36:19 +0200
65ffb4ad5f Setup testing environment Anthony Scemama 2014-04-07 16:56:29 +0200
1e5c09f75a Fetch input MD5 files from the web into cache directory Anthony Scemama 2014-04-07 15:51:34 +0200
950876f794 Removed wget requirement Anthony Scemama 2014-04-07 15:45:19 +0200
346731bddc Renamed test inputs Anthony Scemama 2014-04-07 15:12:03 +0200
de6af26a8b Makefile in data/inputs corrected Anthony Scemama 2014-04-07 09:21:53 +0200
550547e54b Added checked inputs for tests. Anthony Scemama 2014-04-07 00:39:18 +0200
796394d798 Bugs in unarchive EZFIO Anthony Scemama 2014-04-05 01:07:42 +0200
99b4de3939 Archive and unarchive EZFIO input files works Anthony Scemama 2014-04-04 01:34:33 +0200
f0cba523df Auto insert HTTP links to other modules in the README.rst file. Anthony Scemama 2014-04-04 00:47:13 +0200
166df2ba8d Auto-update README.rst Anthony Scemama 2014-04-04 00:41:43 +0200
c7768ba335 Added MD5 archive script for test input files Anthony Scemama 2014-04-03 17:43:50 +0200
01aae7bf4d Added README.rst in all directories Anthony Scemama 2014-04-03 16:23:27 +0200
ef42d6ebc4 Simplified Makefiles Anthony Scemama 2014-04-03 13:59:51 +0200
20ed8c923a Simplified Makefiles Anthony Scemama 2014-04-03 11:28:54 +0200
f9f3fac7ff Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES Anthony Scemama 2014-04-03 11:19:41 +0200
c5ac0c5970 Changed README to rst Anthony Scemama 2014-04-03 09:19:24 +0200
a89f032e15 Added MOs and bitmasks Anthony Scemama 2014-04-03 01:50:22 +0200
d649150543 Added scripts Anthony Scemama 2014-04-03 01:45:22 +0200
6c29d22aa2 Added Utils, Electrons, Ezfio, Nuclei, include, AOs. Anthony Scemama 2014-04-01 18:37:27 +0200
0c2db61521 Added documentation and Makefile Anthony Scemama 2014-04-01 17:49:29 +0200
20e3488df7 Add scripts and .gitignore Anthony Scemama 2014-04-01 11:34:35 +0200
89b0ff941a Initial commit Anthony Scemama 2014-04-01 02:24:45 -0700