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61daec6ee6
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Removed all libint stuff
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2016-06-03 11:12:41 +02:00 |
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078ee95e12
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Bug in ei_handler
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2016-05-04 16:14:59 +02:00 |
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d35d555eda
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Davidson thresold
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2016-05-02 10:31:57 +02:00 |
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68247ee14a
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Repaired qp_ao_ints
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2016-04-19 20:34:43 +02:00 |
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1013b6f7f7
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Replaced PUSH/PULL by REQ/REP
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2016-04-18 12:51:50 +02:00 |
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0a226a83f1
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Not working
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2016-04-16 22:25:35 +02:00 |
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7587b2bff9
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Merge branch 'master' into develop
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2016-03-30 01:21:48 +02:00 |
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c504518542
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MRCC acceleration
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2016-03-29 23:18:26 +02:00 |
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57709397d1
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Cleaning
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2016-03-28 23:45:25 +02:00 |
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d6b970e8a7
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Auto-generation of libint required files
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2016-03-22 13:28:03 +01:00 |
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TApplencourt
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67be38f588
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Add .cc
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2016-03-07 17:32:33 +01:00 |
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TApplencourt
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9f298cf670
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Working libint
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2016-03-07 17:28:07 +01:00 |
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TApplencourt
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f20e735a18
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Merging
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2016-03-04 18:33:04 +01:00 |
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TApplencourt
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ca49adfa89
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First try of libint
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2016-03-04 18:29:59 +01:00 |
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TApplencourt
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6171d5c204
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Transform +/- -> 10
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2016-03-01 15:41:41 +01:00 |
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d17af2fdc7
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Added clean context termination to ZMQ
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2016-02-22 20:17:48 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +01:00 |
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97a966df04
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Threshold in MO transformation
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2016-01-02 22:04:24 +01:00 |
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6cd35b90bf
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thr
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2015-12-11 15:32:05 +01:00 |
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13857ccebe
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Using normalized atomic basis functions now
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2015-12-11 14:32:41 +01:00 |
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204984bdd8
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Fixed AO integrals (reliable socket)
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2015-12-09 23:20:34 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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cc56ac8d3a
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Task Server
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2015-12-07 22:05:41 +01:00 |
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caffarel
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df6ca0ee05
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Downgraded ZeroMQ to 4.0.7
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2015-12-04 20:02:35 +01:00 |
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cf12806fc7
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Forgot file
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2015-12-01 16:45:41 +01:00 |
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94cf7c2b32
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AO integrals with ZeroMQ
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2015-12-01 16:32:01 +01:00 |
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6d05c72143
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Added CAS-SCF module
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2015-11-30 19:36:18 +01:00 |
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e8d5738b76
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Merge eos:/users/p0510/caffarel/quantum_package
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2015-11-25 18:08:40 +01:00 |
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985090e885
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Static array sizes in integrals
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2015-11-25 10:18:34 +01:00 |
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afbdda0dab
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README
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2015-11-25 03:05:49 +01:00 |
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1254176e90
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Prefetching in map_integrals
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2015-11-25 03:02:19 +01:00 |
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d05c851ba6
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cleaning
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2015-11-25 01:08:31 +01:00 |
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d56c9dcb0f
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Option to add automatically dummy basis functions
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2015-11-17 22:25:26 +01:00 |
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b3d0c06209
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Added integrals access benchmark
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2015-11-17 00:16:00 +01:00 |
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62a8253244
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Introduced Schwartz screening in map_get
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2015-11-16 22:08:36 +01:00 |
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1e336aeca1
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Added Schwartz in AOs
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2015-11-16 20:13:06 +01:00 |
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5470e05913
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Added target_pt2_qmc
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2015-10-19 17:28:08 +02:00 |
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57b9f1d0c2
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-10-13 09:27:14 +02:00 |
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dc3cfb9dbd
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English
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2015-10-06 15:33:11 +02:00 |
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21f18406b7
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Integrals goind from Write to Read
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2015-09-22 13:42:23 +02:00 |
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13ce974ee4
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Corrected bug to read/write ao integrals
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2015-09-19 15:05:28 +02:00 |
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c910257927
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Tests OK again.
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2015-09-19 02:00:26 +02:00 |
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f52e877f7c
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CISD save energy
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2015-09-11 15:30:44 +02:00 |
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Thomas Applencourt
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1c35435ea6
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Fixing doc in double
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2015-07-28 17:18:45 +02:00 |
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Thomas Applencourt
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97c0dcf40b
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Fix qp_install_module
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2015-07-28 17:02:00 +02:00 |
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Thomas Applencourt
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b97e337f4b
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Refortorisation of update_readme
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2015-07-28 16:45:45 +02:00 |
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
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2015-07-13 18:00:38 +02:00 |
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Manu
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12e81de1c7
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MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
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Thomas Applencourt
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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
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