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bd9d322068
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Accelerated Davidson in MRCC
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2016-09-17 01:54:44 +02:00 |
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342927be90
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Rewrote s2
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2016-09-17 00:13:04 +02:00 |
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77b5e99687
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Corrected memory access in MRCC
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2016-09-15 22:01:46 +02:00 |
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9ddb60fd2e
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Removed diagonalize_s2
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2016-09-15 16:11:34 +02:00 |
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76f4087227
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Print S2 in MRCC
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2016-09-15 14:31:34 +02:00 |
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df72e480ca
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MRCC convergence
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2016-09-13 09:37:58 +02:00 |
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3ef5c490ef
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Merge branch 'develop'
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2016-09-11 22:46:16 +02:00 |
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c7d339bb10
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PT2 OK
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2016-09-11 22:45:40 +02:00 |
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fac640e39c
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Patched apply_hole for temporary recompilation
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2016-09-11 22:42:05 +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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e78f316936
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changed phasemask representation
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2016-09-08 17:34:56 +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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741b5deaba
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removed debug checks
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2016-09-08 12:27:37 +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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418c096af7
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Full_CI was missing from Full_CI_ZMQ children modules
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2016-09-06 09:19:54 +02:00 |
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Yann Garniron
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497a6a0f29
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removed prints
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2016-09-05 17:18:01 +02:00 |
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Yann Garniron
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18084047e4
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compiles - does not work
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2016-09-05 17:16:09 +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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732fa657f0
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pseudo
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2016-08-05 23:51:24 +02:00 |
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0119fd9396
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Multi-state
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2016-08-05 23:42:54 +02:00 |
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807c7b8ce6
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Lambda-free MRCC now works
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2016-08-05 17:53:20 +02:00 |
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d89b82045c
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Added S^2 to MRCC
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2016-08-04 15:17:01 +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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76f2953a02
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Select doubles before singles in zmq
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2016-08-02 17:23:39 +02:00 |
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cfaf2e14e0
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Added rho in MRCC-nolambda
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2016-08-02 14:03:34 +02:00 |
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33f5f44fe5
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Refactoring MRCC
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2016-08-02 13:45:17 +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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2dd38c0bdb
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Corrected linger bug
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2016-08-01 20:31:23 +02:00 |
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36a6bd01c6
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Removed prints
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2016-08-01 20:03:46 +02:00 |
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Yann Garniron
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3bd401513d
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Bugs
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2016-08-01 17:15:03 +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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garniron
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b3df66cd89
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Merge pull request #16 from scemama/develop
Develop
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2016-07-29 10:50:02 +02:00 |
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42a5b96b0d
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Added Energy to qp_run
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2016-07-28 18:53:24 +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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f89041a445
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integral driven d1
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2016-07-27 14:50:31 +02:00 |
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e681b7c37d
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task server with pub socket
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2016-07-26 18:29:52 +02:00 |
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Yann Garniron
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993517cef0
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simple N^4 integral map - integral driven d0
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2016-07-25 17:12:26 +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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98ecbb8a25
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Merge branch 'my-temporary-work' into fci_zmq
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2016-07-21 15:31:38 +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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f0bb2fe8fb
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reversed past and futur
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2016-07-21 14:29:38 +02:00 |
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Yann Garniron
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418190168e
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forgot to add selection_types.f90
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2016-07-21 13:30:10 +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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7ff61ed5aa
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faster create_microlist_double
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2016-07-19 15:17:44 +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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