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c63d4255d7
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Added exrtapolation
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2017-11-21 15:40:04 +01:00 |
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cd3c13077a
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Multi-state PT2
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2017-11-21 14:53:32 +01:00 |
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a290736145
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Fixed PT2 stoch multistate
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2017-11-21 10:43:38 +01:00 |
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14eb5b4a42
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Multi-state PT2 OK
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2017-11-20 15:19:00 +01:00 |
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d83c9d3712
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Fixed travis
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2017-10-30 16:21:26 +01:00 |
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8826ba9c2d
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Fixed travis
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2017-10-30 15:35:55 +01:00 |
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Emmanuel Giner
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301b459f1b
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Merge http://github.com/scemama/quantum_package
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2017-10-27 12:21:45 +02:00 |
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Emmanuel Giner
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b447da300e
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Modifs Manus
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2017-10-27 12:20:00 +02:00 |
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c09713b4b4
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Minor changes
|
2017-10-16 15:06:24 +02:00 |
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561ce296d2
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Faster four idx transformation
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2017-10-13 17:32:40 +02:00 |
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24c4dddc2f
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Aded densify_coefmatrix.irp.f
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2017-10-09 15:29:58 +02:00 |
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06fc8cd8e1
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Working on truncate_wf
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2017-10-09 14:14:27 +02:00 |
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e367abcd37
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Merge branch 'master' of /export/home/garniron/quantum_package
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2017-10-09 09:10:26 +02:00 |
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7ac793cc52
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Working on truncate_wf
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2017-10-06 15:41:44 +02:00 |
|
Yann Garniron
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b5750ed87b
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not very efficient but working mrsc2
|
2017-10-06 13:05:57 +02:00 |
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|
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f8ee845825
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Fixed Slater's Rules
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2017-10-05 18:48:38 +02:00 |
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1c58249f53
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Integrated in main program
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2017-10-02 11:40:36 +02:00 |
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827e6933d4
|
Commit
|
2017-10-02 09:49:22 +02:00 |
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9772a2b7d8
|
Four idx almost as fast n 4 cores
|
2017-09-28 02:25:11 +02:00 |
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56609e4b3c
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Almost as fast
|
2017-09-28 01:10:44 +02:00 |
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6965ff1570
|
Symmetry OK
|
2017-09-27 23:13:44 +02:00 |
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|
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ccd4e67357
|
Symmetric transformation OK
|
2017-09-27 16:39:27 +02:00 |
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|
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2ac2853f5c
|
Four index
|
2017-09-26 15:17:45 +02:00 |
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9e791e52d2
|
read_integrals
|
2017-09-26 14:54:18 +02:00 |
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2f82cb4ad7
|
Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
|
2017-09-26 09:25:41 +02:00 |
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42c7cf31b7
|
Optimized DGEMM
|
2017-09-25 23:45:37 +02:00 |
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|
|
63af3aa6a2
|
OpenMP
|
2017-09-25 22:34:56 +02:00 |
|
|
|
987fc65984
|
Introduced DGEMM
|
2017-09-25 21:44:04 +02:00 |
|
|
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cb1227a9a9
|
OK
|
2017-09-25 20:23:50 +02:00 |
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|
|
fe56560a9c
|
Merge branch 'master' into feature/4idx
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-25 19:12:41 +02:00 |
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|
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813d8d5e0f
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-25 18:14:36 +02:00 |
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|
|
6b6ca9e7b6
|
print_integrals_ao
|
2017-09-25 18:14:11 +02:00 |
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|
|
b157f952fb
|
Optimization in selection
|
2017-09-25 14:10:20 +02:00 |
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f09bd45885
|
Optimization in selection
|
2017-09-25 13:23:26 +02:00 |
|
|
|
52e458602d
|
Added Phi_S and Natural transition MOs with thibaudetienne
|
2017-09-14 19:34:42 +02:00 |
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|
|
f07790632d
|
print
|
2017-09-14 17:20:42 +02:00 |
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|
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07c7804658
|
Fixed itegral8 in CASSD
|
2017-09-14 17:16:33 +02:00 |
|
|
|
f42ffa7784
|
Fixed integral8
|
2017-09-14 12:43:18 +02:00 |
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|
|
1e40552708
|
Cleaning
|
2017-09-14 11:36:27 +02:00 |
|
|
|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
|
|
|
a5ff15f459
|
Introduced Phi_S
|
2017-09-13 16:51:46 +02:00 |
|
|
|
788b6cfe49
|
Fixed Huckel guess
|
2017-09-13 10:04:35 +02:00 |
|
|
|
eed7cc8c14
|
Fixed
|
2017-09-13 09:06:32 +02:00 |
|
|
|
485ffb4bef
|
ao_to_mo is broken
|
2017-09-12 01:57:45 +02:00 |
|
|
|
fa58b656f8
|
Fixed AOs to MOs
|
2017-09-11 23:48:52 +02:00 |
|
|
|
f5f5c13264
|
fixed travis
|
2017-08-15 18:40:28 +02:00 |
|
|
|
631ef5b54c
|
Fixed GPI2
|
2017-08-15 17:56:23 +02:00 |
|
|
|
f3ceac1fd9
|
Working on GPI2
|
2017-07-22 13:33:28 +02:00 |
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|
4845b14fdc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 12:50:48 +02:00 |
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|
|
1b801590f3
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-07-22 12:50:15 +02:00 |
|
