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b77b4e9610
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Merge branch 'master' into dev
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2021-05-17 15:08:58 +02:00 |
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f543d386a9
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Fix minor bug in multi-state PT2
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2021-05-17 15:08:44 +02:00 |
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cfd41fc13d
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Modify exc degree in cipsi
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2021-04-29 14:43:02 +02:00 |
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8da63eeb7d
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Removed dependency to cblas
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2021-04-28 00:25:50 +02:00 |
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dd8ff9854a
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Removed debug print
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2021-04-27 00:37:09 +02:00 |
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e0ce8d026b
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Fixed distributed PT2
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2021-04-27 00:35:18 +02:00 |
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0459eb475a
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scanf
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2021-04-26 22:24:07 +02:00 |
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484ee028da
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-17 02:35:23 +02:00 |
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b53bfe5e4c
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Only singlets work with S2
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2021-04-17 02:15:34 +02:00 |
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7d39c58ea9
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Fixed get_phase_qp_to_cfg
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2021-04-17 02:03:31 +02:00 |
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84eb08f838
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Merge pull request #152 from QuantumPackage/bugfix
Bugfix
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2021-04-17 00:11:31 +02:00 |
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8102d43aff
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Removed internal reads in zmq
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2021-03-31 13:36:42 +02:00 |
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d7d3afacb1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-03-31 08:50:23 +02:00 |
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882d8ee350
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Improved print_energy
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2021-03-31 01:47:38 +02:00 |
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8144e529f5
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Other fixes for Ubuntu 20.10
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2021-03-12 15:34:58 +01:00 |
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4c55e1ddbe
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Fixes #148
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2021-03-12 11:42:54 +01:00 |
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2a26476613
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Change in weights
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2021-03-12 11:42:15 +01:00 |
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9f26e53351
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Fixes #148
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2021-03-12 11:41:58 +01:00 |
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c604b34a0b
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Renormalized selection for CSF
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2021-02-26 18:43:38 +01:00 |
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2036cb8ed4
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Add 2-RDM defined on all MOs
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2021-02-22 12:12:30 +01:00 |
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0704eb3091
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Merge branch 'dev' into csf
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2021-02-17 23:39:22 +01:00 |
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554579492b
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Added davidson without S2
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2021-02-17 00:46:58 +01:00 |
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7fba897278
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Modernize openmp
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2021-02-13 16:19:48 +01:00 |
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13fa8d19b6
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Improved weights in selection
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2021-02-13 16:19:36 +01:00 |
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fb07e986c9
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Improving weights
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2021-02-11 01:03:24 +01:00 |
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091bc0e13c
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Merge branch 'dev' into csf
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2021-01-25 18:41:48 +01:00 |
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a441497098
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d-16 threshold
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2021-01-21 23:28:52 +01:00 |
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340f7076c1
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Removed += in selection
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2021-01-21 10:00:53 +01:00 |
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de43df3173
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Save wf after selection
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2021-01-20 12:35:15 +01:00 |
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8059bf2745
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Added save_wf_after_selection keyword
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2021-01-19 18:28:00 +01:00 |
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db8c0a33c5
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Merge branch 'dev' into csf
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2020-12-23 02:48:52 +01:00 |
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6d33e6ce81
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Moved selection_weight
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2020-12-23 02:46:27 +01:00 |
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fa2102c8d7
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Moved selection_weight
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2020-12-23 02:44:28 +01:00 |
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239ba03231
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Fixed multi-state exc_max
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2020-12-22 01:36:04 +01:00 |
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a982b0d196
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-22 00:55:14 +01:00 |
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23a96f54ac
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Multi-state Exc_max
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2020-12-22 00:27:09 +01:00 |
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c413f07691
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Minor changes
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2020-12-15 23:46:19 +01:00 |
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957ae92776
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Comments
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2020-12-12 01:33:40 +01:00 |
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434a8f11ec
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Merge branch 'dev' into csf
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2020-12-11 00:14:00 +01:00 |
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936c3cdf22
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Added excitation_max
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2020-12-10 18:22:16 +01:00 |
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a854d5a4c5
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Moved seniority in CIPSI
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2020-12-10 17:54:50 +01:00 |
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ec874e2615
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Added seniority keyword in cipsi
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2020-12-10 10:43:17 +01:00 |
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3713ca46ad
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-08 18:44:53 +01:00 |
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750c227e23
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Introduced pt2_min_parallel_tasks
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2020-11-08 16:52:39 +01:00 |
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9f49da3936
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Fixed rPT2 broken in prev commit
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2020-11-08 16:15:32 +01:00 |
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b0f85476fe
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Merge branch 'dev' into features_pt2
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2020-11-07 14:35:10 +01:00 |
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862a1804a4
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Fixed Maxloc
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2020-10-24 14:11:04 +02:00 |
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b148408938
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Fixed maxloc
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2020-10-23 16:58:07 +02:00 |
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e838868181
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Fixed Schwartz and added banned-excitations
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2020-09-25 15:14:56 +02:00 |
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161517e0ea
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Using max instead of sum in pt2
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2020-09-23 19:21:19 +02:00 |
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