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c09713b4b4
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Minor changes
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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 |
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Yann Garniron
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b5750ed87b
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not very efficient but working mrsc2
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2017-10-06 13:05:57 +02:00 |
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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
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Commit
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2017-10-02 09:49:22 +02:00 |
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9772a2b7d8
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Four idx almost as fast n 4 cores
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2017-09-28 02:25:11 +02:00 |
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56609e4b3c
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Almost as fast
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2017-09-28 01:10:44 +02:00 |
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6965ff1570
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Symmetry OK
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2017-09-27 23:13:44 +02:00 |
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ccd4e67357
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Symmetric transformation OK
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2017-09-27 16:39:27 +02:00 |
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2ac2853f5c
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Four index
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2017-09-26 15:17:45 +02:00 |
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9e791e52d2
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read_integrals
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2017-09-26 14:54:18 +02:00 |
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2f82cb4ad7
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Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
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2017-09-26 09:25:41 +02:00 |
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42c7cf31b7
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Optimized DGEMM
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2017-09-25 23:45:37 +02:00 |
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63af3aa6a2
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OpenMP
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2017-09-25 22:34:56 +02:00 |
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987fc65984
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Introduced DGEMM
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2017-09-25 21:44:04 +02:00 |
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cb1227a9a9
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OK
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2017-09-25 20:23:50 +02:00 |
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fe56560a9c
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Merge branch 'master' into feature/4idx
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
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2017-09-25 19:12:41 +02:00 |
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813d8d5e0f
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-25 18:14:36 +02:00 |
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6b6ca9e7b6
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print_integrals_ao
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2017-09-25 18:14:11 +02:00 |
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b157f952fb
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Optimization in selection
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2017-09-25 14:10:20 +02:00 |
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f09bd45885
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Optimization in selection
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2017-09-25 13:23:26 +02:00 |
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52e458602d
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Added Phi_S and Natural transition MOs with thibaudetienne
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2017-09-14 19:34:42 +02:00 |
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f07790632d
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print
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2017-09-14 17:20:42 +02:00 |
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07c7804658
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Fixed itegral8 in CASSD
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2017-09-14 17:16:33 +02:00 |
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f42ffa7784
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Fixed integral8
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2017-09-14 12:43:18 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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a5ff15f459
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Introduced Phi_S
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2017-09-13 16:51:46 +02:00 |
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788b6cfe49
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Fixed Huckel guess
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2017-09-13 10:04:35 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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fa58b656f8
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Fixed AOs to MOs
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2017-09-11 23:48:52 +02:00 |
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f5f5c13264
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fixed travis
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2017-08-15 18:40:28 +02:00 |
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631ef5b54c
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Fixed GPI2
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2017-08-15 17:56:23 +02:00 |
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f3ceac1fd9
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Working on GPI2
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2017-07-22 13:33:28 +02:00 |
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4845b14fdc
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 12:50:48 +02:00 |
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1b801590f3
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-07-22 12:50:15 +02:00 |
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18f2145b3f
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Added mpirun in OCaml
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2017-07-22 12:50:11 +02:00 |
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872ce460ab
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Added support for GPI2
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2017-07-21 03:34:07 +02:00 |
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e77c7a5244
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Increase precision in MOs for qmcpack
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2017-07-19 23:35:00 +00:00 |
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a5d16ebe29
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Fixed OCaml
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2017-07-18 15:07:23 +02:00 |
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7bb54e2a43
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Working on MPI
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2017-07-17 23:33:42 +02:00 |
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23ab125883
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Fixed QMCPACK interface
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2017-07-15 18:06:20 +02:00 |
|
Thomas Applencourt
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a8edfa0490
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:52:27 -05:00 |
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Thomas Applencourt
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68e9657a7a
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Update qp_convert_qmcpack_to_ezfio.py
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2017-07-14 22:47:55 -05:00 |
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