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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
|
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
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2014-05-30 23:20:52 +02:00 |
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|
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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
|
868ef807bd
|
CISD_SC2 ok, CISD_SC2_selected ok
|
2014-05-30 18:07:04 +02:00 |
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|
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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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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
|
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
|
2014-05-27 01:27:08 +02:00 |
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|
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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
|
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 |
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1caa90b2ae
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-24 03:55:15 +02:00 |
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412f03f68e
|
Added missing makefile
|
2014-05-24 03:54:18 +02:00 |
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f21604e6fb
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-24 03:46:33 +02:00 |
|
|
|
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
|
1ffbeb6167
|
add ASSUMPTION.rst
|
2014-05-22 11:24:36 +02:00 |
|
Manu
|
006e0affd0
|
added NEEDED_MODULES Makefile for the CIS_dressed
|
2014-05-22 11:23:45 +02:00 |
|
Manu
|
8860deb8b8
|
add Makefile.config.example
|
2014-05-22 11:17:36 +02:00 |
|
|
|
6b3c7c29b0
|
Merge branch 'master' of github.com:LCPQ/quantum_package
|
2014-05-21 22:46:49 +02:00 |
|
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 |
|
Manu
|
14c43916ca
|
Changes in /Hartree_Fock/README.srt
|
2014-05-21 22:41:26 +02:00 |
|
|
|
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
|
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 |
|
|
|
0ddfe658cc
|
Perturbation OK. Need to add tests
|
2014-05-18 22:46:38 +02:00 |
|
Manu
|
f55948890a
|
merged
mend
|
2014-05-17 16:22:22 +02:00 |
|
Manu
|
a346488c3a
|
merged
|
2014-05-17 16:20:51 +02:00 |
|
|
|
80f863ef3a
|
Accelerated Davidson
|
2014-05-17 14:20:55 +02:00 |
|
|
|
098a386411
|
Merge lpqlx139:/home/scemama/quantum_package
|
2014-05-16 23:49:25 +02:00 |
|
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|
c6d740bb89
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/BiInts/ao_bi_integrals.irp.f
|
2014-05-16 23:48:47 +02:00 |
|
|
|
a13266008b
|
Details
|
2014-05-16 23:48:25 +02:00 |
|
