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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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|
|
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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ab799d5acb
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Multistate corrected
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2014-05-29 03:40:06 +02:00 |
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|
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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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|
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1ba8f49949
|
Corrected bugs
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2014-05-28 23:12:00 +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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|
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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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|
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d8350efb49
|
Davidson convergence criteria
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2014-05-27 00:19:03 +02:00 |
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|
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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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|
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4fca291344
|
Accelerated selection
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2014-05-26 21:47:38 +02:00 |
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|
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37a639c62c
|
Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
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|
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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 |
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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
|
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 |
|
|
|
64a14b52e9
|
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 |
|
Manu
|
006e0affd0
|
added NEEDED_MODULES Makefile for the CIS_dressed
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2014-05-22 11:23:45 +02:00 |
|
Manu
|
8860deb8b8
|
add Makefile.config.example
|
2014-05-22 11:17:36 +02:00 |
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|
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6b3c7c29b0
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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 |
|
|
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0ddfe658cc
|
Perturbation OK. Need to add tests
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2014-05-18 22:46:38 +02:00 |
|
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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80f863ef3a
|
Accelerated Davidson
|
2014-05-17 14:20:55 +02:00 |
|
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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 |
|
|
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a13266008b
|
Details
|
2014-05-16 23:48:25 +02:00 |
|
|
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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 |
|
|
|
59c37a79ff
|
Update documentation
|
2014-05-14 00:10:03 +02:00 |
|
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3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
|
|
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b02cfe8dc3
|
CISD OK
|
2014-05-13 13:57:58 +02:00 |
|
|
|
54d0f4161e
|
Corrected OpenMP bugs
|
2014-04-26 01:18:26 +02:00 |
|
|
|
6a9ebb343b
|
Corrected bug in ROHF
|
2014-04-26 00:29:30 +02:00 |
|
|
|
13d4bf8b0e
|
Accelerated Hartree-Fock
|
2014-04-25 22:43:34 +02:00 |
|
|
|
7db8b1eab0
|
Hartree-Fock without MO bielec map
|
2014-04-25 22:36:22 +02:00 |
|
|
|
b9cfe96b17
|
Bug in diag_fock
|
2014-04-25 10:25:05 +02:00 |
|
|
|
c03132b4f9
|
Minor changes in Hartree-Fock
|
2014-04-24 12:31:15 +02:00 |
|
|
|
6ad651c46c
|
Added Hartree-Fock in MO basis
|
2014-04-23 22:10:36 +02:00 |
|
