LCPQ/quantum_package
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1,380 Commits 6 Branches 5 Tags 93 MiB
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1380 Commits

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Author SHA1 Message Date
Anthony Scemama
ba3caadcc2 Added Cholesky MO routine 2014-06-12 16:20:07 +02:00
Manu
09b43e57e0 add CID, CID_selected, CID_SC2_selected, just for fun ... 2014-06-11 00:44:07 +02:00
Manu
69c38b2b24 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-10 23:08:47 +02:00
Anthony Scemama
5818f4f255 Bug corrected in saved wave function 2014-06-09 00:34:36 +02:00
Anthony Scemama
fd5a6ce174 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-08 23:58:00 +02:00
Anthony Scemama
0385ded0e4 Restart does not work 2014-06-08 00:22:43 +02:00
Anthony Scemama
33e8f41268 Save wavefunction 2014-06-07 22:07:50 +02:00
Anthony Scemama
5c7a4da88d Setup environment repaired 2014-06-07 16:44:37 +02:00
Manu
4896d1cc8a Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-06 16:22:59 +02:00
Manu
503cea9378 add threshold_convergence_SC2 2014-06-06 16:22:54 +02:00
Anthony Scemama
103a3d92f4 Acceleration for single ref methods 2014-06-06 16:19:14 +02:00
Anthony Scemama
7e0b254c48 Introduced ib_jb pairs in H_apply 2014-06-06 14:51:00 +02:00
Manu
0f8f18497e Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/CISD_SC2_selected/cisd_sc2_selection.irp.f
 2014-06-05 02:46:36 +02:00
Manu
f985e07211 Better selection 2014-06-05 02:45:31 +02:00
Anthony Scemama
f6f111dfff Accelerated SC2 2014-06-04 21:28:43 +02:00
Manu
e91d11a6af Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-04 17:22:20 +02:00
Manu
61574b3fa0 CISD_SC2_selected works 2014-06-04 17:22:09 +02:00
Anthony Scemama
c4cfc0b3d6 Corrected bitmask bug for Multi-reference 2014-06-03 19:14:12 +02:00
Anthony Scemama
66963eefb8 Asserts removed 2014-06-02 22:41:05 +02:00
Anthony Scemama
dcd5a1274b Previous commit broke SingleRefMethod 2014-06-02 21:47:13 +02:00
Anthony Scemama
c91e1749f2 Accelerated selection 2014-06-02 21:43:55 +02:00
Manu
dbb1a7b7f9 mv pert_sc2.irp.f in Perturbation 2014-06-02 19:35:42 +02:00
Manu
129fa6a65d modified output in SC2 2014-06-02 19:33:42 +02:00
Manu
2bdf2d83f4 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-06-02 19:06:15 +02:00
Manu
9e76f5396b mv SC2.irp.f diagonalize_CI_SC2.irp.f 2014-06-02 19:06:04 +02:00
Anthony Scemama
79ad24bee4 Accelerated openmp 2014-06-02 18:49:34 +02:00
Anthony Scemama
a67225a1a3 Accelerated det_connections 2014-06-02 18:21:17 +02:00
Anthony Scemama
dc3d433d30 Even better selection 2014-06-02 16:42:33 +02:00
Anthony Scemama
a451a89e5a Accelerated selection using dichotomy 2014-06-02 15:18:45 +02:00
Anthony Scemama
cff9652d79 Moved all SC2 stuff to SC2 directory 2014-06-02 10:45:32 +02:00
Manu
04bf05d8ad CISD_SC2_selected works better, new pertrubation sc2, better selection 2014-06-01 22:03:26 +02:00
Manu
6d53e77423 Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-31 11:35:58 +02:00
Manu
3bf8f853f1 add NEEDED_MODULES in CISD_SC2 2014-05-31 11:35:44 +02:00
Anthony Scemama
60faffaae5 Prints in selection 2014-05-31 01:18:02 +02:00
Anthony Scemama
3360bdf993 Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Dets/README.rst
	src/NEEDED_MODULES
 2014-05-30 23:20:52 +02:00
Anthony Scemama
fbe4531125 Acceleration of davidson 2014-05-30 23:13:53 +02:00
Anthony Scemama
4feffb008f Corrected filter_connected_davidson 2014-05-30 22:48:09 +02:00
Manu
868ef807bd CISD_SC2 ok, CISD_SC2_selected ok 2014-05-30 18:07:04 +02:00
Anthony Scemama
7cefd341bb Accelerated Davidson with connection map 2014-05-30 17:12:10 +02:00
Manu
cbc70ec1db Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-29 10:54:21 +02:00
Anthony Scemama
ab799d5acb Multistate corrected 2014-05-29 03:40:06 +02:00
Anthony Scemama
cbf39830bc Added Generators_full module 2014-05-29 01:46:50 +02:00
Anthony Scemama
4125127c2a Removed /home/scemama/irpf90/bin/irpf90 from setup_env.sh 2014-05-29 01:41:40 +02:00
Anthony Scemama
0dc90dbde8 Updated FCI 2014-05-29 01:38:46 +02:00
Anthony Scemama
1ba8f49949 Corrected bugs 2014-05-28 23:12:00 +02:00
Manu
07b8e89fed Merge branch 'master' of github.com:LCPQ/quantum_package 2014-05-27 17:44:17 +02:00
Anthony Scemama
9897ba6c19 CISD selection + MP2 clean 2014-05-27 17:30:44 +02:00
Manu
a080aea48d Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/Dets/Makefile
 2014-05-27 01:27:51 +02:00
Manu
1ab5559b1a add Dets/Makefile 2014-05-27 01:27:08 +02:00
Anthony Scemama
186b3a9e57 removed small contributions 2014-05-27 00:21:32 +02:00