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886cfe6326
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Update configure
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2021-04-16 15:38:56 +02:00 |
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cfc94b2b5f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-13 14:35:07 +02:00 |
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3f3ae63baa
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Added xHost config
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2021-04-13 14:34:14 +02:00 |
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83ae7ff581
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Fixed 2RDM broken in 533413277d
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2021-04-01 21:47:17 +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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e4123da84b
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-03-31 01:51:05 +02:00 |
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697fbddde6
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Optimized get_all_spin_doubles_1
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2021-03-31 01:50:53 +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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d79724b7e7
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Optimized phasemask
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2021-03-26 01:04:23 +01:00 |
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d217a6b9f1
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Optimized get_all_spin_singles
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2021-03-26 00:26:31 +01:00 |
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610304c37a
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Accelerate HF
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2021-03-22 09:25:36 +01:00 |
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1d148f84bb
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erf -> derf
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2021-03-21 21:06:41 +01:00 |
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2465b1b91d
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Comment to optimize DIIS
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2021-03-21 10:26:03 +01:00 |
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533413277d
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Simplified 2_RDM
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2021-03-14 01:14:34 +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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d55acad33f
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libcap without gperf
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2021-03-03 14:22:37 +01:00 |
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ee9f4516b3
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Fixing zmq bug
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2021-03-02 14:27:22 +01:00 |
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8c4e5a3b15
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HF
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2021-03-01 13:15:21 +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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4272bb73ae
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Fixed segfaults
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2021-02-23 01:29:56 +01:00 |
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4a044b02de
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-02-22 16:31:26 +01:00 |
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871edfeae7
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update_wf_of_psi_bilinear_matrix
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2021-02-22 16:31:19 +01:00 |
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801af11f1a
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Factor 2 in RDM
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2021-02-22 13:14:31 +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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6d4ed55229
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-02-17 23:40:02 +01:00 |
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2e463d634e
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Fix segfaults in zmq
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2021-02-17 23:38:21 +01:00 |
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9cce1a98e7
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bump ocaml version
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2021-02-15 13:37:33 +01:00 |
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7560e2762d
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Fix bug with dominant_cfg
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2021-02-13 16:20:03 +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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112473e242
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-02-11 18:48:05 +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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4654843146
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Added h_core_ri
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2021-02-09 12:16:20 +01:00 |
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1e3e94a33c
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Removed dependency of AO1 on AO2
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2021-02-09 12:02:14 +01:00 |
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3fec30e4d8
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Fixed zmq
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2021-01-30 00:30:44 +01:00 |
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3d6a75ca42
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Fixed comment
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2021-01-25 22:55:27 +01:00 |
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2785a7f4cd
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cfg->det
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2021-01-25 22:47:43 +01:00 |
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b21088af52
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-01-25 10:25:15 +01:00 |
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6e1c626f7e
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Fixed travis scripts
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2021-01-25 10:24:49 +01:00 |
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0ffc173b0b
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Fixed 2rdm compilation
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2021-01-25 10:21:25 +01:00 |
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7fa1637b91
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Changed banned
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2021-01-24 23:09:37 +01:00 |
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6553b53d1d
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Restore Davidson task size
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2021-01-24 11:30:49 +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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9ea755c757
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Binary search in det to configuration
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2021-01-21 22:28:13 +01:00 |
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7e4d08f51f
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Update Davidson parameters
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2021-01-21 11:03:19 +01:00 |
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0c3c5fd926
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Davidson optimization
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2021-01-21 10:52:33 +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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362dd42ddc
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Increased task size in Davidson
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2021-01-20 13:17:35 +01:00 |
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