LCPQ/quantum_package
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2,812 Commits 6 Branches 5 Tags 93 MiB
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400 Commits

Author SHA1 Message Date
Manu
12e81de1c7 MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00
Anthony Scemama
0aff5aa468 Pseudo-Corrected NaN in pseudo-potentials 2015-07-03 15:42:12 +02:00
Thomas Applencourt
f93eeac8e2 Realy fix #84 2015-07-03 12:35:24 +02:00
Thomas Applencourt
e91c676dd6 Merge pull request #24 from LCPQ/master 
Merge with eginer
 2015-07-03 12:24:01 +02:00
Thomas Applencourt
3d37e2895d Merge pull request #90 from eginer/master 
mrcc (var) is ok
 2015-07-03 12:14:53 +02:00
Thomas Applencourt
ef82cdf124 Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg 2015-07-03 10:35:17 +02:00
Thomas Applencourt
a67fd36524 Add Casino module 2015-07-02 09:55:41 +02:00
Manu
39db434f63 MRCC(PT2) converges 2015-07-02 00:45:36 +02:00
Thomas Applencourt
22c5bea198 Fix cleaning module bug 2015-06-30 10:10:38 +02:00
Emmanuel Giner
b2617ea7fd Merge pull request #1 from LCPQ/master 
Update before merge
 2015-06-29 11:19:39 +02:00
Manu
ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
Thomas Applencourt
39aca82195 Modify gitignore 2015-06-25 16:52:08 +02:00
Thomas Applencourt
ff8746c269 Fix bug with 2 provider for mo_label 2015-06-25 10:20:36 +02:00
Thomas Applencourt
17526b3d53 Fix tag in readme 2015-06-24 12:25:19 +02:00
Thomas Applencourt
4205e42820 Fix maj tree 2015-06-24 10:51:49 +02:00
Thomas Applencourt
ac37c2dab8 Workaround for IRP bug 2015-06-24 09:02:22 +02:00
Thomas Applencourt
45054db18e Remove ezfio_config 2015-06-23 14:07:03 +02:00
Thomas Applencourt
93eafd009d Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
Thomas Applencourt
c63f2117cf We can ninja in a module now 2015-06-10 15:46:04 +02:00
Anthony Scemama
0a72c3af4c Minor changes 2015-06-09 11:15:56 +02:00
Thomas Applencourt
58b683ea81 Fix import 2015-06-04 17:37:43 +02:00
Thomas Applencourt
2ecacdd18e Realy fix the readme... Maybe to mush 2015-06-04 12:15:54 +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
e99034d3f9 Try to merge... 2015-06-03 14:03:11 +02:00
Thomas Applencourt
515020863c Add missing tree 2015-06-03 13:52:38 +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
Anthony Scemama
0267780a19 Compiles with IRPF90/ninja 2015-05-28 01:22:02 +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
Anthony Scemama
e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
Anthony Scemama
7c0fd00c1f Added module DensityFit 2015-05-13 22:53:26 +02:00
Thomas Applencourt
4ce217a354 n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +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
Thomas Applencourt
f628bdee18 Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
Thomas Applencourt
1a634b4ed2 Change image name, add image in README.rst, and add Graphviz in dependancy 2015-05-12 10:39:49 +02:00
Thomas Applencourt
5777753d6b Add all.png to git 2015-05-12 10:05:20 +02:00
Anthony Scemama
0a1ba724aa Fixed bugs 2015-05-06 18:26:36 +02:00
Anthony Scemama
8ee7b87954 Removed print 2015-05-06 17:02:59 +02:00
Anthony Scemama
d6ec67e840 Fixed Full CAS-SD 2015-05-06 17:01:45 +02:00
Anthony Scemama
bfddb4f9d9 Added EZFIO.cfg and s2_eig test in diag 2015-05-06 15:05:08 +02:00
Anthony Scemama
3b30e4fa4a Fixed PATH error 2015-05-04 19:44:09 +02:00
Anthony Scemama
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package 2015-05-04 19:24:25 +02:00
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00