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
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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 |
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Manu
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6d53e77423
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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
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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
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2014-05-30 23:20:52 +02:00 |
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fbe4531125
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Acceleration of davidson
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2014-05-30 23:13:53 +02:00 |
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4feffb008f
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Corrected filter_connected_davidson
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2014-05-30 22:48:09 +02:00 |
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Manu
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868ef807bd
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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
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cbc70ec1db
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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
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Multistate corrected
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2014-05-29 03:40:06 +02:00 |
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cbf39830bc
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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
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Corrected bugs
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2014-05-28 23:12:00 +02:00 |
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Manu
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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 |
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Manu
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a080aea48d
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/Makefile
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2014-05-27 01:27:51 +02:00 |
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Manu
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1ab5559b1a
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add Dets/Makefile
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2014-05-27 01:27:08 +02:00 |
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186b3a9e57
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removed small contributions
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2014-05-27 00:21:32 +02:00 |
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d8350efb49
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Davidson convergence criteria
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2014-05-27 00:19:03 +02:00 |
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9af8b74f4a
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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
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Accelerated selection
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2014-05-26 21:47:38 +02:00 |
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37a639c62c
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Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
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583e8859d0
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CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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d5bbe35bff
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Introduced generators_bitmask in EZFIO
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2014-05-24 11:01:28 +02:00 |
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1caa90b2ae
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-24 03:55:15 +02:00 |
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412f03f68e
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Added missing makefile
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2014-05-24 03:54:18 +02:00 |
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f21604e6fb
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-24 03:46:33 +02:00 |
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741cd36db2
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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
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2014-05-24 03:29:35 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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Manu
|
1ffbeb6167
|
add ASSUMPTION.rst
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2014-05-22 11:24:36 +02:00 |
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Manu
|
006e0affd0
|
added NEEDED_MODULES Makefile for the CIS_dressed
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2014-05-22 11:23:45 +02:00 |
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Manu
|
8860deb8b8
|
add Makefile.config.example
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2014-05-22 11:17:36 +02:00 |
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6b3c7c29b0
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-21 22:46:49 +02:00 |
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Manu
|
9e16c5526a
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/README.rst
|
2014-05-21 22:42:13 +02:00 |
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Manu
|
14c43916ca
|
Changes in /Hartree_Fock/README.srt
|
2014-05-21 22:41:26 +02:00 |
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62811d792b
|
Bug in Lowdin orthonormalization openMP
|
2014-05-21 18:35:14 +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 |
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Manu
|
3b18250977
|
CIS(DT) works
|
2014-05-19 18:35:56 +02:00 |
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0ddfe658cc
|
Perturbation OK. Need to add tests
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2014-05-18 22:46:38 +02:00 |
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Manu
|
f55948890a
|
merged
mend
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2014-05-17 16:22:22 +02:00 |
|
Manu
|
a346488c3a
|
merged
|
2014-05-17 16:20:51 +02:00 |
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