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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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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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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
|
2021-02-09 12:02:14 +01:00 |
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3fec30e4d8
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Fixed zmq
|
2021-01-30 00:30:44 +01:00 |
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3d6a75ca42
|
Fixed comment
|
2021-01-25 22:55:27 +01:00 |
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2785a7f4cd
|
cfg->det
|
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
|
2021-01-25 10:24:49 +01:00 |
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0ffc173b0b
|
Fixed 2rdm compilation
|
2021-01-25 10:21:25 +01:00 |
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7fa1637b91
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Changed banned
|
2021-01-24 23:09:37 +01:00 |
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6553b53d1d
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Restore Davidson task size
|
2021-01-24 11:30:49 +01:00 |
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a441497098
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d-16 threshold
|
2021-01-21 23:28:52 +01:00 |
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9ea755c757
|
Binary search in det to configuration
|
2021-01-21 22:28:13 +01:00 |
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7e4d08f51f
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Update Davidson parameters
|
2021-01-21 11:03:19 +01:00 |
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0c3c5fd926
|
Davidson optimization
|
2021-01-21 10:52:33 +01:00 |
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340f7076c1
|
Removed += in selection
|
2021-01-21 10:00:53 +01:00 |
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362dd42ddc
|
Increased task size in Davidson
|
2021-01-20 13:17:35 +01:00 |
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de43df3173
|
Save wf after selection
|
2021-01-20 12:35:15 +01:00 |
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ec9b50373a
|
RELEASE_NOTES
|
2021-01-19 18:29:27 +01:00 |
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8059bf2745
|
Added save_wf_after_selection keyword
|
2021-01-19 18:28:00 +01:00 |
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8953f052b4
|
Accelerate H Psi when c_i=0
|
2021-01-04 22:15:46 +01:00 |
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Travis
|
b4fce4c594
|
Fixed gmp
|
2020-12-29 01:27:40 +01:00 |
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6d33e6ce81
|
Moved selection_weight
|
2020-12-23 02:46:27 +01:00 |
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ebafb1b968
|
Fixing shiftedbk
|
2020-12-23 02:46:16 +01:00 |
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aeed0f7f3b
|
Fixed svd
|
2020-12-23 02:46:01 +01:00 |
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239ba03231
|
Fixed multi-state exc_max
|
2020-12-22 01:36:04 +01:00 |
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a982b0d196
|
Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-22 00:55:14 +01:00 |
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23a96f54ac
|
Multi-state Exc_max
|
2020-12-22 00:27:09 +01:00 |
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b3e9c49514
|
Added RELEASE_NOTES.org
|
2020-12-15 23:52:17 +01:00 |
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|
46767a43a3
|
Added AUTHORS file
|
2020-12-15 23:51:55 +01:00 |
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c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +01:00 |
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