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4a5806a642
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Comments
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2019-08-26 23:12:31 +02:00 |
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cc2e58448e
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Fixed save_natorb
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2019-08-23 15:52:10 +02:00 |
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d1c0d179dc
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We always give max 10k dets in qp_edit. Read-only if more
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2019-08-22 19:43:34 +02:00 |
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00f7397a47
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Faster determinants in OCaml
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2019-08-22 01:03:08 +02:00 |
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0950d03f09
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Improving scaling of pt2 with network
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2019-07-31 20:56:00 +02:00 |
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133a05c683
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Merge branch 'dev' into dev-lcpq
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2019-07-24 13:18:23 +02:00 |
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2db0173057
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Merge branch 'master' into dev
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2019-07-24 13:17:04 +02:00 |
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bf96d8c0c8
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Renamed disk_access_nuclear_repulsion
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2019-07-23 14:54:03 +02:00 |
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edd2276b75
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Fixed usleep
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2019-07-09 17:33:44 +02:00 |
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1120d572fa
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Cleaning allocation of string
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2019-07-09 17:18:05 +02:00 |
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d9a88399d1
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Merge branch 'master' into dev
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2019-07-09 17:15:41 +02:00 |
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e0b06889c8
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Cleaning
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2019-07-09 17:15:30 +02:00 |
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3763767f77
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Fix bug with deterministic PT2
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2019-07-09 13:40:06 +02:00 |
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03003690ed
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Documentation
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2019-06-21 12:08:58 +02:00 |
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e6eb789ab3
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Dev lcpq (#49)
* Add energy components
* Fixed beta_rs
* Update do_single_excitation
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2019-06-17 17:12:17 -05:00 |
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72f920e111
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Update do_single_excitation
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2019-06-17 19:21:01 +02:00 |
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9717223a4d
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Fixed beta_rs
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2019-06-17 09:44:01 +02:00 |
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5cb411d364
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Add energy components
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2019-06-17 09:39:05 +02:00 |
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Emmanuel Giner LCT
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f877b41ef5
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added kinetic density
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2019-06-15 00:45:51 +02:00 |
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Emmanuel Giner LCT
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35f7f7b773
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added scan functional
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2019-06-15 00:45:51 +02:00 |
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191d8ff0af
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Added qp_tunnel
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2019-06-15 00:43:09 +02:00 |
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6479c294e8
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Updated documentation
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2019-06-15 00:29:13 +02:00 |
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Emmanuel Giner LCT
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de0802a56d
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Merge branch 'dev-lcpq' into dev-lct
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2019-06-08 16:39:38 +02:00 |
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Emmanuel Giner LCT
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ff4f6d1c98
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modifs in ec_lyp
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2019-06-08 16:39:12 +02:00 |
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c7dedf49ed
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More efficient multi-state selection
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2019-06-08 15:14:57 +02:00 |
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c7ef5fc8c7
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Fixed tests
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2019-06-05 18:57:17 +02:00 |
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3c6b417ae7
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Type conversion
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2019-06-05 18:00:04 +02:00 |
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8a127a9bab
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added selection_weight to fci slave
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2019-06-05 17:34:36 +02:00 |
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b71579ab43
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Moved print_e_components
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2019-06-05 16:17:53 +02:00 |
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7c285bddf3
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Printing of components of energy:
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2019-06-05 15:38:05 +02:00 |
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453cfa0b65
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Improved weights
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2019-06-05 15:07:36 +02:00 |
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Emmanuel Giner LCT
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71c186e67a
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added gradients of the squared of the total density
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2019-06-04 19:35:09 +02:00 |
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04ca07a540
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Modified weighted selection for exp
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2019-06-04 18:13:52 +02:00 |
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f514ba0acd
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Fixed bug in deterministic variance
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2019-06-04 18:11:50 +02:00 |
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bd9816d6e3
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Fixed ZMQ stalling because of pseudo_sym
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2019-06-04 18:10:56 +02:00 |
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6455b281ff
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Compiles
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2019-06-04 11:56:06 +02:00 |
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a1c9ec2503
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-06-04 11:39:11 +02:00 |
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4a72ca6b12
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Added switch for multiple selection weights, including variance
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2019-06-04 11:20:00 +02:00 |
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ce0a5f4e70
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Added selection factor
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2019-06-04 11:16:20 +02:00 |
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e53e7585f9
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Fixed rPT2 small bug
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2019-06-04 11:15:43 +02:00 |
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fedc20dc31
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rPT2 matching instead of pt2 matching
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2019-06-04 11:14:42 +02:00 |
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Barthelemy Pradines LCT
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4093466b95
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fixed little bug
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2019-05-31 17:43:05 +02:00 |
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Barthelemy Pradines LCT
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419681278b
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-05-31 17:37:43 +02:00 |
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Barthelemy Pradines LCT
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e13175e328
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added regular_range_Hartree_operator
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2019-05-31 17:36:16 +02:00 |
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Emmanuel Giner LCT
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f343b5c00a
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Merge branch 'dev-lcpq' into dev-lct
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2019-05-31 15:35:35 +02:00 |
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Emmanuel Giner LCT
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9acc90d659
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-05-31 15:35:01 +02:00 |
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Emmanuel Giner LCT
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76ead1cdfb
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added ec_lyp
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2019-05-28 19:31:47 +02:00 |
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96c17686b4
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fixed bugs with dummy atom and becke grid
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2019-05-28 18:49:21 +02:00 |
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714d53363e
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Update documentation and qp_set_frozne_core
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2019-05-28 15:39:11 +02:00 |
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7bc6c7e709
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Fixed tests
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2019-05-28 15:39:11 +02:00 |
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