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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 12:56:14 +01:00
Commit Graph

2323 Commits

Author SHA1 Message Date
6d30e194b8 working on davidson 2017-04-13 20:04:35 +02:00
Emmanuel Giner
b0a3c73b89 fixed the factor 2 in lebedev 2017-04-13 18:32:14 +02:00
Emmanuel Giner
72ed06bf19 Merge branch 'scemama-master' 2017-04-13 16:27:35 +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
2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
11aeaa91c7 Removed integer*2 2017-04-12 19:50:56 +02:00
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
7af4c3705b Fixed travis 2017-04-12 16:07:29 +02:00
6469a6547f openmp 2017-04-12 15:39:16 +02:00
4103b1d3e1 Bug in pt2 stoch 2017-04-12 15:32:02 +02:00
ae7b7024de Corrcted output in pt2_stoch 2017-04-12 15:11:47 +02:00
174144f357 pt2_stoch 2017-04-12 15:08:41 +02:00
d89cbacca5 Compiles with gfortran 2017-04-12 15:05:48 +02:00
06efe7ca16 Added -state option to qp_edit 2017-04-12 14:46:12 +02:00
51cff0d890 Truncate wave function with -ndet flag of qp_edit 2017-04-12 13:15:44 +02:00
4715857b07 Pseudo is read from resultsFile 2017-04-11 16:47:16 +02:00
a9f225ef89 Added delay in ZMQ 2017-04-10 16:43:17 +02:00
e00a631641 Delay in zmq 2017-04-10 16:25:45 +02:00
c22289ece5 Delay in zmq 2017-04-10 16:21:35 +02:00
386b83a2ae Reduced nb of threads 2017-04-08 21:11:24 +02:00
5261a572e7 More ZMQ threads 2017-04-07 18:58:08 +02:00
93f750d38f Fixed density matrix 2017-04-07 18:01:57 +02:00
Thomas Applencourt
a2eff07f97 Fix #185 (Graphviz API / Python 2.6) 2017-04-05 12:07:23 -05:00
b9bda8dc27 Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g' 2017-04-04 17:36:04 +02:00
ea86e8f62b Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g' 2017-04-04 17:35:29 +02:00
7c8506386f Same spin OK 2017-04-02 16:42:32 +02:00
f5903b960c Debug in davidson 2017-04-01 00:14:09 +02:00
d8b5cd06a6 Optimized get_spin_single_excitations 2017-03-30 15:26:29 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
Emmanuel Giner
65a7de3182 minor modifs
mend
2017-03-27 15:29:19 +02:00
Emmanuel Giner
6e91ca9104 minor modifs
mend
2017-03-27 15:28:20 +02:00
Emmanuel Giner
e6505dfb98 Merge branch 'scemama-master' 2017-03-27 15:15:56 +02:00
Emmanuel Giner
c289a410f7 merged toto 2017-03-27 15:15:46 +02:00
b6ea2a8a45 Working on promela 2017-03-27 13:20:01 +02:00
650a1a1956 Integrals promela 2017-03-26 23:43:48 +02:00
f8da3159f0 Merge branch 'master' of github.com:scemama/quantum_package 2017-03-25 11:57:12 +01:00
3d21999c7e ZMQ checks 2017-03-25 11:57:06 +01:00
1ae57b97f8 Temporary fix for parallel davdison 2017-03-25 11:56:08 +01:00
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
2cd4a513dc Accelerated Davidson MRCC 2017-03-23 15:41:27 +01:00
05c88a79ba MRCC optimizations 2017-03-23 15:13:11 +01:00
78198688ef Perturbative Triples 2017-03-23 14:48:21 +01:00
Emmanuel Giner
11172c8439 Minor changes 2017-03-20 17:27:23 +01:00
57c5892d47 Plumbing 2017-03-20 16:53:09 +01:00
Emmanuel Giner
2c6cbbc30b Merge branch 'LCPQ-master' 2017-03-20 16:35:23 +01:00