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590c5628e4
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setup_environment.sh bug solved
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2014-07-28 14:09:55 +02:00 |
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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
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Manu
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a282c8d4ae
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Wall_0
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2014-07-16 14:03:05 +02:00 |
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Manu
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762fbd41cc
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parameters.irp.f
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2014-07-09 22:44:42 +02:00 |
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17c157a1f3
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save wavefunction general merged
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2014-07-09 14:52:42 +02:00 |
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Manu
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964a245737
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add CIS full for starting with CIS wave function
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2014-07-09 00:41:08 +02:00 |
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Manu
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23351d6896
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do not read wf systematic
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2014-06-27 10:16:40 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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f3fc0fdb8a
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Natural orbitals implemented
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2014-06-20 18:35:26 +02:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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Manu
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09b43e57e0
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add CID, CID_selected, CID_SC2_selected, just for fun ...
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2014-06-11 00:44:07 +02:00 |
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Manu
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69c38b2b24
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-10 23:08:47 +02:00 |
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5818f4f255
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Bug corrected in saved wave function
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2014-06-09 00:34:36 +02:00 |
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0385ded0e4
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Restart does not work
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2014-06-08 00:22:43 +02:00 |
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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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Manu
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4896d1cc8a
|
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
|
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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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
|
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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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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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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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
|
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
|
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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Manu
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04bf05d8ad
|
CISD_SC2_selected works better, new pertrubation sc2, better selection
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2014-06-01 22:03:26 +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
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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 |
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Manu
|
868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
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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 |
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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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0dc90dbde8
|
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
|
CISD selection + MP2 clean
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2014-05-27 17:30:44 +02:00 |
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Manu
|
a080aea48d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/Makefile
|
2014-05-27 01:27:51 +02:00 |
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Manu
|
1ab5559b1a
|
add Dets/Makefile
|
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
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2014-05-26 23:02:29 +02:00 |
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4fca291344
|
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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412f03f68e
|
Added missing makefile
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2014-05-24 03:54:18 +02:00 |
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741cd36db2
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
|
2014-05-24 03:29:35 +02:00 |
|
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64a14b52e9
|
Selection and perturbation work. Introduced new tests.
|
2014-05-24 02:39:18 +02:00 |
|
Manu
|
8860deb8b8
|
add Makefile.config.example
|
2014-05-22 11:17:36 +02:00 |
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d09b56c60e
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-21 16:37:59 +02:00 |
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a345c0ce31
|
Dangerous commit
|
2014-05-21 16:37:54 +02:00 |
|
Manu
|
3b18250977
|
CIS(DT) works
|
2014-05-19 18:35:56 +02:00 |
|
|
80f863ef3a
|
Accelerated Davidson
|
2014-05-17 14:20:55 +02:00 |
|
|
13ee3531ee
|
Acceleration of filter_connected and Davidson
|
2014-05-16 09:42:28 +02:00 |
|
|
df9efae335
|
Accelerated Davidson
|
2014-05-15 00:28:25 +02:00 |
|
|
e1d2a79b3b
|
Davidson multistates works in a very standard version
|
2014-05-14 22:36:59 +02:00 |
|
|
3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
|
|
b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
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