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Code Issues Releases Wiki Activity
2,384 Commits 6 Branches 5 Tags 93 MiB
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Commit Graph

117 Commits

Author SHA1 Message Date
Anthony Scemama
078ee95e12 Bug in ei_handler 2016-05-04 16:14:59 +02:00
Anthony Scemama
d35d555eda Davidson thresold 2016-05-02 10:31:57 +02:00
Anthony Scemama
68247ee14a Repaired qp_ao_ints 2016-04-19 20:34:43 +02:00
Anthony Scemama
1013b6f7f7 Replaced PUSH/PULL by REQ/REP 2016-04-18 12:51:50 +02:00
Anthony Scemama
0a226a83f1 Not working 2016-04-16 22:25:35 +02:00
Anthony Scemama
7587b2bff9 Merge branch 'master' into develop 2016-03-30 01:21:48 +02:00
Anthony Scemama
c504518542 MRCC acceleration 2016-03-29 23:18:26 +02:00
Anthony Scemama
57709397d1 Cleaning 2016-03-28 23:45:25 +02:00
Anthony Scemama
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
TApplencourt
67be38f588 Add .cc 2016-03-07 17:32:33 +01:00
TApplencourt
9f298cf670 Working libint 2016-03-07 17:28:07 +01:00
TApplencourt
f20e735a18 Merging 2016-03-04 18:33:04 +01:00
TApplencourt
ca49adfa89 First try of libint 2016-03-04 18:29:59 +01:00
TApplencourt
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +01:00
Anthony Scemama
d17af2fdc7 Added clean context termination to ZMQ 2016-02-22 20:17:48 +01:00
Anthony Scemama
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
19e276fc0d added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
Anthony Scemama
97a966df04 Threshold in MO transformation 2016-01-02 22:04:24 +01:00
Anthony Scemama
6cd35b90bf thr 2015-12-11 15:32:05 +01:00
Anthony Scemama
13857ccebe Using normalized atomic basis functions now 2015-12-11 14:32:41 +01:00
Anthony Scemama
204984bdd8 Fixed AO integrals (reliable socket) 2015-12-09 23:20:34 +01:00
Anthony Scemama
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
Anthony Scemama
cc56ac8d3a Task Server 2015-12-07 22:05:41 +01:00
caffarel
df6ca0ee05 Downgraded ZeroMQ to 4.0.7 2015-12-04 20:02:35 +01:00
Anthony Scemama
cf12806fc7 Forgot file 2015-12-01 16:45:41 +01:00
Anthony Scemama
94cf7c2b32 AO integrals with ZeroMQ 2015-12-01 16:32:01 +01:00
Anthony Scemama
6d05c72143 Added CAS-SCF module 2015-11-30 19:36:18 +01:00
Anthony Scemama
e8d5738b76 Merge eos:/users/p0510/caffarel/quantum_package 2015-11-25 18:08:40 +01:00
Anthony Scemama
985090e885 Static array sizes in integrals 2015-11-25 10:18:34 +01:00
Anthony Scemama
afbdda0dab README 2015-11-25 03:05:49 +01:00
Anthony Scemama
1254176e90 Prefetching in map_integrals 2015-11-25 03:02:19 +01:00
Anthony Scemama
d05c851ba6 cleaning 2015-11-25 01:08:31 +01:00
Anthony Scemama
d56c9dcb0f Option to add automatically dummy basis functions 2015-11-17 22:25:26 +01:00
Anthony Scemama
b3d0c06209 Added integrals access benchmark 2015-11-17 00:16:00 +01:00
Anthony Scemama
62a8253244 Introduced Schwartz screening in map_get 2015-11-16 22:08:36 +01:00
Anthony Scemama
1e336aeca1 Added Schwartz in AOs 2015-11-16 20:13:06 +01:00
Anthony Scemama
5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
Anthony Scemama
57b9f1d0c2 Merge branch 'master' of github.com:scemama/quantum_package 2015-10-13 09:27:14 +02:00
Anthony Scemama
dc3cfb9dbd English 2015-10-06 15:33:11 +02:00
Anthony Scemama
21f18406b7 Integrals goind from Write to Read 2015-09-22 13:42:23 +02:00
Anthony Scemama
13ce974ee4 Corrected bug to read/write ao integrals 2015-09-19 15:05:28 +02:00
Anthony Scemama
c910257927 Tests OK again. 2015-09-19 02:00:26 +02:00
Anthony Scemama
f52e877f7c CISD save energy 2015-09-11 15:30:44 +02:00
Thomas Applencourt
1c35435ea6 Fixing doc in double 2015-07-28 17:18:45 +02:00
Thomas Applencourt
97c0dcf40b Fix qp_install_module 2015-07-28 17:02:00 +02:00
Thomas Applencourt
b97e337f4b Refortorisation of update_readme 2015-07-28 16:45:45 +02:00
Anthony Scemama
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
Manu
12e81de1c7 MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00
Thomas Applencourt
39aca82195 Modify gitignore 2015-06-25 16:52:08 +02:00
Thomas Applencourt
4205e42820 Fix maj tree 2015-06-24 10:51:49 +02:00
Thomas Applencourt
93eafd009d Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
Thomas Applencourt
62ef20c607 Cleaning but qp_ninja is now long... 2015-06-04 17:01:50 +02:00
Thomas Applencourt
2ecacdd18e Realy fix the readme... Maybe to mush 2015-06-04 12:15:54 +02:00
Thomas Applencourt
23921b3e08 Add mising tree 2015-06-04 12:10:48 +02:00
Thomas Applencourt
81ca7f2545 Remove ASSUMPTIONS.rst. Put it direcly in README.rst 2015-06-04 11:17:01 +02:00
Thomas Applencourt
be114d1d88 BYE BYE MAKEFILE ninja ! 2015-06-03 17:52:41 +02:00
Thomas Applencourt
c63cbab3ee Fix include 2015-06-03 15:32:43 +02:00
Thomas Applencourt
8bf723dcfc Mega cleaning. 2015-06-02 18:17:59 +02:00
Thomas Applencourt
5f0883c05c Fix cache_compile.py and ninja make all the binary 2015-05-28 12:03:14 +02:00
Thomas Applencourt
ba49beff36 Remove makefile.depend dependancy ! 2015-05-27 11:02:13 +02:00
Thomas Applencourt
af1acde61f Add Update_readme to ninja 2015-05-26 17:43:43 +02:00
Thomas Applencourt
47b8ca4873 Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary! 2015-05-25 18:40:20 +02:00
Thomas Applencourt
c392599f84 Still working on ninja 2015-05-21 11:30:15 +02:00
Thomas Applencourt
1157baa8e3 Fix a dependancy when disosiate bielec_integral and mono_elec 2015-05-12 11:55:52 +02:00
Thomas Applencourt
6d8004e723 Change Bielec_integrals => Integrals_Bielec 2015-05-12 11:30:05 +02:00