 Anthony Scemama
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d8350efb49
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Davidson convergence criteria
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2014-05-27 00:19:03 +02:00 |
|
Anthony Scemama
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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 |
|
Anthony Scemama
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4fca291344
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Accelerated selection
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2014-05-26 21:47:38 +02:00 |
|
Anthony Scemama
|
37a639c62c
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Cleaned selection.
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2014-05-26 13:09:32 +02:00 |
|
Anthony Scemama
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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 |
|
Anthony Scemama
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d5bbe35bff
|
Introduced generators_bitmask in EZFIO
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2014-05-24 11:01:28 +02:00 |
|
Anthony Scemama
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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 |
|
Anthony Scemama
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412f03f68e
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Added missing makefile
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2014-05-24 03:54:18 +02:00 |
|
Anthony Scemama
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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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Anthony Scemama
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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
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2014-05-24 03:29:35 +02:00 |
|
Anthony Scemama
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64a14b52e9
|
Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
Manu
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1ffbeb6167
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add ASSUMPTION.rst
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2014-05-22 11:24:36 +02:00 |
|
Manu
|
006e0affd0
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added NEEDED_MODULES Makefile for the CIS_dressed
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2014-05-22 11:23:45 +02:00 |
|
Manu
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8860deb8b8
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add Makefile.config.example
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2014-05-22 11:17:36 +02:00 |
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Anthony Scemama
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6b3c7c29b0
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Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-05-21 22:46:49 +02:00 |
|
Manu
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9e16c5526a
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Hartree_Fock/README.rst
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2014-05-21 22:42:13 +02:00 |
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Manu
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14c43916ca
|
Changes in /Hartree_Fock/README.srt
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2014-05-21 22:41:26 +02:00 |
|
Anthony Scemama
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62811d792b
|
Bug in Lowdin orthonormalization openMP
|
2014-05-21 18:35:14 +02:00 |
|
Anthony Scemama
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d09b56c60e
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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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Anthony Scemama
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a345c0ce31
|
Dangerous commit
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2014-05-21 16:37:54 +02:00 |
|
Manu
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3b18250977
|
CIS(DT) works
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2014-05-19 18:35:56 +02:00 |
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Anthony Scemama
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0ddfe658cc
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Perturbation OK. Need to add tests
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2014-05-18 22:46:38 +02:00 |
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Manu
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f55948890a
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merged
mend
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2014-05-17 16:22:22 +02:00 |
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Manu
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a346488c3a
|
merged
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2014-05-17 16:20:51 +02:00 |
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Anthony Scemama
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80f863ef3a
|
Accelerated Davidson
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2014-05-17 14:20:55 +02:00 |
|
Anthony Scemama
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098a386411
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Merge lpqlx139:/home/scemama/quantum_package
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2014-05-16 23:49:25 +02:00 |
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Anthony Scemama
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c6d740bb89
|
Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/BiInts/ao_bi_integrals.irp.f
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2014-05-16 23:48:47 +02:00 |
|
Anthony Scemama
|
a13266008b
|
Details
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2014-05-16 23:48:25 +02:00 |
|
Anthony Scemama
|
13ee3531ee
|
Acceleration of filter_connected and Davidson
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2014-05-16 09:42:28 +02:00 |
|
Anthony Scemama
|
df9efae335
|
Accelerated Davidson
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2014-05-15 00:28:25 +02:00 |
|
Anthony Scemama
|
e1d2a79b3b
|
Davidson multistates works in a very standard version
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2014-05-14 22:36:59 +02:00 |
|
Anthony Scemama
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59c37a79ff
|
Update documentation
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2014-05-14 00:10:03 +02:00 |
|
Anthony Scemama
|
3e7c65d858
|
Updated documentation
|
2014-05-14 00:01:31 +02:00 |
|
Anthony Scemama
|
b02cfe8dc3
|
CISD OK
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2014-05-13 13:57:58 +02:00 |
|
Anthony Scemama
|
54d0f4161e
|
Corrected OpenMP bugs
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2014-04-26 01:18:26 +02:00 |
|
Anthony Scemama
|
6a9ebb343b
|
Corrected bug in ROHF
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2014-04-26 00:29:30 +02:00 |
|
Anthony Scemama
|
13d4bf8b0e
|
Accelerated Hartree-Fock
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2014-04-25 22:43:34 +02:00 |
|
Anthony Scemama
|
7db8b1eab0
|
Hartree-Fock without MO bielec map
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2014-04-25 22:36:22 +02:00 |
|
Anthony Scemama
|
b9cfe96b17
|
Bug in diag_fock
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2014-04-25 10:25:05 +02:00 |
|
Anthony Scemama
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c03132b4f9
|
Minor changes in Hartree-Fock
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2014-04-24 12:31:15 +02:00 |
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Anthony Scemama
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6ad651c46c
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Added Hartree-Fock in MO basis
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2014-04-23 22:10:36 +02:00 |
|
Anthony Scemama
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42490c6e30
|
Documentation
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2014-04-18 00:17:22 +02:00 |
|
Anthony Scemama
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cd418ee484
|
Added Bi-electronic integrals module
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2014-04-17 23:50:51 +02:00 |
|
Anthony Scemama
|
b4904d65df
|
Test in bitmasks
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2014-04-17 15:10:26 +02:00 |
|
Anthony Scemama
|
0764aa259d
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Added Mono Integrals. Works in openMP
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2014-04-16 22:16:32 +02:00 |
|
Anthony Scemama
|
e1ed65a1a6
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Utils/README.rst
|
2014-04-15 10:45:05 +02:00 |
|
Anthony Scemama
|
726ee68187
|
MO SCF iterations
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2014-04-15 10:44:22 +02:00 |
|
Anthony Scemama
|
2f3c451a4e
|
Updated input files with atom labels
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2014-04-11 01:56:30 +02:00 |
|
Anthony Scemama
|
585eb90a77
|
rst format in output directory
|
2014-04-11 01:53:15 +02:00 |
|
Anthony Scemama
|
4a3e16a5ae
|
Added tests for AOs
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2014-04-10 23:01:15 +02:00 |