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7a3379a43e
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bugfix davidson recontraction + update
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2024-03-27 16:56:05 +01:00 |
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a4db5a87e0
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-27 14:18:55 +01:00 |
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868988b446
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Restored PT2 print
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2024-03-27 14:18:23 +01:00 |
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57657cb163
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bugfix large N_det
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2024-03-26 15:22:20 +01:00 |
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54d836f029
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state following
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2024-03-26 11:31:04 +01:00 |
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eginer
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8e6894b7bd
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-22 14:57:04 +01:00 |
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eginer
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9d3743e530
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added some providers and the first tutorial for plugins
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2024-03-22 14:56:39 +01:00 |
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df9299c661
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Updated documentation
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2024-03-20 16:06:44 +01:00 |
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f3a3c3ee63
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Merge branch 'master' into dev-stable
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2024-03-20 15:03:37 +01:00 |
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7aff1a33a9
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Fixed nested parallelism in cholesky
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2024-03-20 09:20:21 +01:00 |
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1839809432
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Introduced all_shells_closed
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2024-03-20 09:20:11 +01:00 |
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Kevin Gasperich
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65d7ca1aa2
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Merge branch 'master' into ormas-clean
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2024-03-19 11:08:38 -05:00 |
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eginer
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a56488e3a8
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fci_tc_bi_ortho works for multi state ninja
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2024-03-12 18:23:09 +01:00 |
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eginer
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28912ce5ca
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:38:38 +01:00 |
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0618372b29
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Commented out select_singles in TC
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2024-03-12 17:38:30 +01:00 |
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eginer
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e059c9b734
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:32:46 +01:00 |
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37588e5207
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Add NEED in generators_full_tc
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2024-03-12 17:32:38 +01:00 |
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eginer
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b088a78fef
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:32:05 +01:00 |
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6b7f2411b1
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Add NEED in cipsi_utils
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2024-03-12 17:31:49 +01:00 |
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eginer
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fee83210a7
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:29:44 +01:00 |
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f816773102
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Refactor CIPSI / TC-CIPSI
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2024-03-12 17:27:43 +01:00 |
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9a15fecd6a
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Merging CIPSI and TC-CIPSI
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2024-03-12 16:42:08 +01:00 |
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0ef067337d
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Introducing cipsi_utils for CIPSI and TC-CIPSI
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2024-03-12 16:37:52 +01:00 |
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eginer
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6e35f8f8f8
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fixed n_states > 1 for TC
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2024-03-12 15:30:52 +01:00 |
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eginer
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89aaf30460
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removed stupid print in fci
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2024-03-05 19:18:04 +01:00 |
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00770d6c95
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-05 15:54:13 +01:00 |
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590463063f
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Adapted trexio file for full path
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2024-03-05 15:37:09 +01:00 |
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eginer
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099645e3fb
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-29 18:44:51 +01:00 |
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eginer
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36bae4971d
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added some j for plotting
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2024-02-29 18:44:40 +01:00 |
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e9463ae681
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2024-02-28 15:46:48 +01:00 |
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30096e07ea
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Merging TC with cipsi
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2024-02-28 15:02:39 +01:00 |
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ce43b16fc0
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Fixed bug in PT2 with fast stochastic convergence
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2024-02-28 14:46:23 +01:00 |
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eginer
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1fc6b914f3
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-26 15:33:47 +01:00 |
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eginer
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b9932c0e77
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added swaping between Left/Right MOs when large angles
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2024-02-26 15:33:36 +01:00 |
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3319d78816
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-02-23 13:18:31 +01:00 |
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ad1fd55fe9
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Add mo_symmetry
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2024-02-23 13:08:02 +01:00 |
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eginer
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ac805f9f01
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added some reference numbers in the example_casscf_multistate.sh
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2024-02-18 15:25:38 +01:00 |
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eginer
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fa877df399
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added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
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2024-02-18 15:12:39 +01:00 |
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eginer
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22c99a0484
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done some cleaning in the casscf and added a detailed example of Multi state CASSCF
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2024-02-15 19:32:15 +01:00 |
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eginer
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c58bf2aa8f
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-15 18:05:50 +01:00 |
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eginer
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fbb946d8f4
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removed the systematic save of MOs in casscf
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2024-02-15 16:46:05 +01:00 |
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d619c621fc
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DGEMM in pseudo-inverse
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2024-02-12 18:21:59 +01:00 |
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1b9a75f488
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Fixed pseudo-inverse (extrapolations)
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2024-02-12 18:19:05 +01:00 |
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eginer
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419ed79c49
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added transition two rdm
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2024-02-10 12:48:29 +01:00 |
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5b5df61960
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Fixed linear algebra
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2024-02-08 14:13:10 +01:00 |
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56b57eb2e1
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Merge branch 'master' into dev-stable
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2024-02-08 08:51:45 +01:00 |
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c89946b847
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2024-02-08 08:50:20 +01:00 |
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b5b0cdb27a
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README.md
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2024-02-08 08:50:14 +01:00 |
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6269cb6516
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-01-30 19:52:35 +01:00 |
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AbdAmmar
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cc334b34b7
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opt in 1e-Jast & fixed bug in pseudo_inv
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2024-01-26 19:50:18 +01:00 |
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