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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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5c7a4da88d
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Setup environment repaired
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2014-06-07 16:44:37 +02:00 |
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Manu
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4896d1cc8a
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-06 16:22:59 +02:00 |
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Manu
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503cea9378
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add threshold_convergence_SC2
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2014-06-06 16:22:54 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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7e0b254c48
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Introduced ib_jb pairs in H_apply
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2014-06-06 14:51:00 +02:00 |
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Manu
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0f8f18497e
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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2014-06-05 02:46:36 +02:00 |
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Manu
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f985e07211
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Better selection
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2014-06-05 02:45:31 +02:00 |
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f6f111dfff
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Accelerated SC2
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2014-06-04 21:28:43 +02:00 |
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Manu
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e91d11a6af
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-04 17:22:20 +02:00 |
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Manu
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61574b3fa0
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CISD_SC2_selected works
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2014-06-04 17:22:09 +02:00 |
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c4cfc0b3d6
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Corrected bitmask bug for Multi-reference
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2014-06-03 19:14:12 +02:00 |
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66963eefb8
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Asserts removed
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2014-06-02 22:41:05 +02:00 |
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dcd5a1274b
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Previous commit broke SingleRefMethod
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2014-06-02 21:47:13 +02:00 |
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c91e1749f2
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Accelerated selection
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2014-06-02 21:43:55 +02:00 |
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Manu
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dbb1a7b7f9
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mv pert_sc2.irp.f in Perturbation
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2014-06-02 19:35:42 +02:00 |
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Manu
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129fa6a65d
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modified output in SC2
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2014-06-02 19:33:42 +02:00 |
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Manu
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2bdf2d83f4
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-02 19:06:15 +02:00 |
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Manu
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9e76f5396b
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mv SC2.irp.f diagonalize_CI_SC2.irp.f
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2014-06-02 19:06:04 +02:00 |
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79ad24bee4
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Accelerated openmp
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2014-06-02 18:49:34 +02:00 |
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a67225a1a3
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Accelerated det_connections
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2014-06-02 18:21:17 +02:00 |
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dc3d433d30
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Even better selection
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2014-06-02 16:42:33 +02:00 |
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a451a89e5a
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Accelerated selection using dichotomy
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2014-06-02 15:18:45 +02:00 |
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cff9652d79
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Moved all SC2 stuff to SC2 directory
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2014-06-02 10:45:32 +02:00 |
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Manu
|
04bf05d8ad
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CISD_SC2_selected works better, new pertrubation sc2, better selection
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2014-06-01 22:03:26 +02:00 |
|
Manu
|
6d53e77423
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-31 11:35:58 +02:00 |
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Manu
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3bf8f853f1
|
add NEEDED_MODULES in CISD_SC2
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2014-05-31 11:35:44 +02:00 |
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60faffaae5
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Prints in selection
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2014-05-31 01:18:02 +02:00 |
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3360bdf993
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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 |
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fbe4531125
|
Acceleration of davidson
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2014-05-30 23:13:53 +02:00 |
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4feffb008f
|
Corrected filter_connected_davidson
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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 |
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7cefd341bb
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Accelerated Davidson with connection map
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2014-05-30 17:12:10 +02:00 |
|
Manu
|
cbc70ec1db
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-29 10:54:21 +02:00 |
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ab799d5acb
|
Multistate corrected
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2014-05-29 03:40:06 +02:00 |
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cbf39830bc
|
Added Generators_full module
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2014-05-29 01:46:50 +02:00 |
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4125127c2a
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Removed /home/scemama/irpf90/bin/irpf90 from setup_env.sh
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2014-05-29 01:41:40 +02:00 |
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0dc90dbde8
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Updated FCI
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2014-05-29 01:38:46 +02:00 |
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1ba8f49949
|
Corrected bugs
|
2014-05-28 23:12:00 +02:00 |
|
Manu
|
07b8e89fed
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-27 17:44:17 +02:00 |
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9897ba6c19
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CISD selection + MP2 clean
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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
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2014-05-27 01:27:08 +02:00 |
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186b3a9e57
|
removed small contributions
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2014-05-27 00:21:32 +02:00 |
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d8350efb49
|
Davidson convergence criteria
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2014-05-27 00:19:03 +02:00 |
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9af8b74f4a
|
Add the possibility to abort cleanly a running Davidson or integrals
|
2014-05-26 23:02:29 +02:00 |
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4fca291344
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Accelerated selection
|
2014-05-26 21:47:38 +02:00 |
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37a639c62c
|
Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
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583e8859d0
|
CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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d5bbe35bff
|
Introduced generators_bitmask in EZFIO
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2014-05-24 11:01:28 +02:00 |
|
