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2a99a0709a
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Merge pull request #209 from QuantumPackage/dev
Dev
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2022-09-29 14:35:01 +02:00 |
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eginer
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8788e46049
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added test in dav_non_hermit dav
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2022-09-26 11:41:55 +02:00 |
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1727f547f7
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Fix normalization in qp_edit
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2022-09-15 18:12:06 +02:00 |
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d4dc02363e
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Introducing slowly shells in basis
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2022-09-14 18:25:11 +02:00 |
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8dc2e3f5ff
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Fixing tests
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2022-08-29 15:34:48 +02:00 |
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d7424f50df
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Fixing tests
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2022-08-29 15:32:36 +02:00 |
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058cf26ae4
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Update test values
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2022-08-29 15:31:05 +02:00 |
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0a254628e5
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Update test values
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2022-08-29 15:31:05 +02:00 |
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121799148f
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Fixed Dsyev failed with CSF
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2022-08-29 15:21:10 +02:00 |
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eginer
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4f610a49d6
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Merge branch 'dev' into cleaning_dft
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2022-07-06 13:49:31 +02:00 |
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eginer
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17d20c6880
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removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0
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2022-06-30 18:02:04 +02:00 |
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eginer
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25201fc4be
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added Abdallah's non hermit davidson
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2022-06-29 17:46:27 +02:00 |
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eginer
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eb4d6f254f
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added Abdallah's non hermit davidson
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2022-06-29 17:44:04 +02:00 |
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f1a9a22399
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Improved truncate_wf
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2022-06-18 15:54:59 +02:00 |
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eginer
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d597033ef5
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2022-06-17 15:04:52 +02:00 |
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eginer
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a407d7e156
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added test_ueg_self_contained.irp.f
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2022-06-17 15:04:32 +02:00 |
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eginer
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e99e976c22
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added pbe_ueg_self_contained.irp.f
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2022-06-15 19:39:01 +02:00 |
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d11b7365cb
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Update itermax with CSF
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2022-06-14 18:15:53 +02:00 |
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f093592124
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Update guess in CISD
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2022-06-14 18:10:32 +02:00 |
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31572fddc3
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Prepared CFG H.Psi for Vijay
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2022-06-10 14:28:55 +02:00 |
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bc8a41fc6b
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Merge pull request #208 from v1j4y/csf_openshell
CSF-CI Open-Shell debugging
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2022-06-10 13:46:11 +02:00 |
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389db7b4cb
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Fixed max memory detection
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2022-06-10 12:11:08 +02:00 |
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cea413b00a
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3-point extrapolation in tests
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2022-06-08 17:57:15 +02:00 |
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6861cea2ac
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Compiles with OCaml 4.13.1
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2022-06-08 11:08:53 +02:00 |
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60c0f6216a
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Update tests
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2022-06-08 07:48:58 +02:00 |
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v1j4y
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e06ab2fd05
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Open-Shell CSF: Fix bug in convertCSFtoDetBasis.
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2022-06-06 15:23:25 +02:00 |
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v1j4y
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9b8ee6dd2d
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Open-Shell CSF: Fix bug in build csftree.
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2022-06-06 14:08:34 +02:00 |
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v1j4y
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4ccaa8f695
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Open-Shell CSF: Fix bug in getbftodetfunction.
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2022-06-06 13:41:29 +02:00 |
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727815751c
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DGEMM four-index transformation
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2022-05-25 19:35:53 +02:00 |
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a52a084f58
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Revert "Replaces psi_det_size by N_det"
This reverts commit 6224e449ca .
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2022-05-25 13:35:45 +02:00 |
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ec39cad837
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cisd(q) only if n_elec >= 4
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2022-05-19 11:12:39 +02:00 |
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7a67d69c0a
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au to Debye
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2022-05-19 11:12:20 +02:00 |
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f4512851bf
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provder for Ha to eV
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2022-05-19 10:42:29 +02:00 |
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62dbf11942
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update au to eV
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2022-05-19 10:28:05 +02:00 |
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eda7ea7440
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Removed docker files
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2022-05-16 13:48:23 +02:00 |
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29c0dc2e2f
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fix bug save_wavefunction_general
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2022-05-13 18:50:54 +02:00 |
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135082dd7d
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duplication if N_det in OMP section
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2022-05-13 18:07:40 +02:00 |
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774a1309ae
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-05-13 10:17:28 +02:00 |
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c5d623feb6
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-05-13 10:17:18 +02:00 |
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1f81de5bd4
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Additional check in run_selection_slave
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2022-05-13 10:11:21 +02:00 |
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bcb334afd2
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Changed order of tests
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2022-05-13 10:11:21 +02:00 |
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eaf34675c2
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another useless bitstring_to_list
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2022-05-12 19:58:23 +02:00 |
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6224e449ca
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Replaces psi_det_size by N_det
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2022-05-12 14:28:25 +02:00 |
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687fa9472a
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Update drone config
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2022-05-12 12:04:32 +02:00 |
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185f3a500c
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Fixed tests for Drone CI
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2022-05-12 11:48:40 +02:00 |
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7df3287241
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Fix bug introduced by 57527c94a2
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2022-05-12 10:12:36 +02:00 |
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e15dceaa10
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new format for pt2
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2022-05-11 12:59:58 +02:00 |
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57527c94a2
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update binom_func to avoid .999...
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2022-05-05 17:26:41 +02:00 |
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abac06299c
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update i_H_j
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2022-05-05 16:22:44 +02:00 |
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be6c230f52
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Accelerated PT2 by removing sort
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2022-05-01 21:42:20 +02:00 |
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