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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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ba04ee0170
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Added selection_cassd_slave
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2016-11-16 14:52:12 +01:00 |
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4ab7c939e9
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Better load balancing in fci and cassd
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2016-11-16 14:00:51 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +01:00 |
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7ac373c1b3
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Fixed make_s2_eigenfunction
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2016-11-08 11:07:17 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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1a6caf66b5
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Corrected print bug for excited states:
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2016-11-02 12:12:36 +01:00 |
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cde6fd07e3
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merged
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2016-10-10 16:03:56 +02:00 |
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a10c1f144b
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Allow fci_zmq to select 0 determinants for PT2
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2016-10-07 12:27:30 +02:00 |
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Yann Garniron
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7cc21bc38d
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need to touch dav_size before filling dav_det for ifort
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2016-10-05 11:27:35 +02:00 |
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72bff78dba
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Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
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f75ce67a87
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FIxed Davidson
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2016-09-25 22:14:17 +02:00 |
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c8a5cf37cd
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Working on davidson
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2016-09-23 16:16:48 +02:00 |
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15157fa0c9
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-09-09 19:38:45 +02:00 |
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Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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5e7d914f4d
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Added -q to qp_set_frozen_core
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2016-09-09 19:31:30 +02:00 |
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Yann Garniron
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90b84581b0
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enforced electron pair ban
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2016-09-08 15:22:09 +02:00 |
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Yann Garniron
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2b35d4b863
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working debug version
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2016-09-08 10:12:28 +02:00 |
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Yann Garniron
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db3c8bb87b
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init - not working
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2016-09-01 14:43:13 +02:00 |
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8b530a6db6
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Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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ff2dcf069e
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Multiple generators per task
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2016-08-03 00:18:53 +02:00 |
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eb15a392be
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No more davidson on clients
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2016-08-01 23:08:22 +02:00 |
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Yann Garniron
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8da0509c5e
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Massively parallel selection
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2016-08-01 16:05:40 +02:00 |
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Yann Garniron
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09cd6ddd26
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unresolved conflict
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2016-07-27 16:10:02 +02:00 |
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Yann Garniron
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e2e28fb301
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merge with scemama/develop
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2016-07-27 16:06:44 +02:00 |
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Yann Garniron
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a117ac1a6b
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ready for integral driven version - dirty copypastas
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2016-07-25 14:10:28 +02:00 |
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Yann Garniron
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03958d15a4
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experimental - reversed past and futur
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2016-07-21 15:28:22 +02:00 |
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Yann Garniron
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8f30f0d4e0
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pt2
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2016-07-21 13:24:25 +02:00 |
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Yann Garniron
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bf1248eb86
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working - no pt2
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2016-07-19 15:00:20 +02:00 |
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Yann Garniron
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59ace2439e
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in progress - define number of determinants to add
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2016-07-19 10:15:26 +02:00 |
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Yann Garniron
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6f63767823
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in progress - iterations
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2016-07-13 18:12:25 +02:00 |
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Yann Garniron
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ece06c79ae
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actually working except for ZMQ...
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2016-07-13 11:32:31 +02:00 |
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Yann Garniron
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1dff7b5426
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working except for ZMQ
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2016-07-12 14:29:17 +02:00 |
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Yann Garniron
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59cf09ad65
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init
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2016-07-11 12:36:58 +02:00 |
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dccd92d351
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Minilist
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2016-07-07 12:48:07 +02:00 |
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