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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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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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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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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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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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8953f052b4
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Accelerate H Psi when c_i=0
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2021-01-04 22:15:46 +01:00 |
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6d33e6ce81
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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
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Fixed svd
|
2020-12-23 02:46:01 +01:00 |
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239ba03231
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Fixed multi-state exc_max
|
2020-12-22 01:36:04 +01:00 |
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a982b0d196
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Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-22 00:55:14 +01:00 |
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23a96f54ac
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Multi-state Exc_max
|
2020-12-22 00:27:09 +01:00 |
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c413f07691
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Minor changes
|
2020-12-15 23:46:19 +01:00 |
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936c3cdf22
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Added excitation_max
|
2020-12-10 18:22:16 +01:00 |
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a854d5a4c5
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Moved seniority in CIPSI
|
2020-12-10 17:54:50 +01:00 |
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e25c8abb0f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-12-10 10:43:41 +01:00 |
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ec874e2615
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Added seniority keyword in cipsi
|
2020-12-10 10:43:17 +01:00 |
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92ac2d2eea
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Reset Huckel guess
|
2020-12-08 23:18:47 +01:00 |
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e767d52725
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Avoid possible divisions by zero
|
2020-12-08 22:33:52 +01:00 |
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b89f53f40b
|
Remove possible division by zero
|
2020-12-08 22:05:23 +01:00 |
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008d1b9e8f
|
Improved huckel guess
|
2020-12-08 20:37:20 +01:00 |
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0c7edfe330
|
Revert guess in davidson
|
2020-11-22 16:46:16 +01:00 |
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da5768f5fe
|
Fixed tests
|
2020-11-11 19:13:04 +01:00 |
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18e0818e9d
|
Fixed tests
|
2020-11-11 16:54:41 +01:00 |
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7c100a1a2d
|
Symmetry
|
2020-11-11 15:51:19 +01:00 |
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1b6abd2601
|
clean eigenvectors in CI lapack diag
|
2020-11-11 12:24:32 +01:00 |
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95be88c7e7
|
Nice zeros in multi-state CI coefs
|
2020-11-11 12:18:27 +01:00 |
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6b2020d40d
|
Orthogonalize MOs
|
2020-11-11 10:26:36 +01:00 |
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69dfa85277
|
Moved parameter of EZFIO
|
2020-11-11 01:55:57 +01:00 |
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50bc1b0d3c
|
Set zeros in CIS wave functions
|
2020-11-11 01:27:33 +01:00 |
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6c930b70f5
|
Added restoration of symmetry
|
2020-11-11 01:12:52 +01:00 |
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