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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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069d673e0a
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Merge branch 'master' into dev
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2022-07-01 11:01:10 +02:00 |
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d2c40fc1cb
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Update test values
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2022-07-01 11:00:04 +02:00 |
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a6ffaa7da1
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Update test values
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2022-07-01 11:00:04 +02:00 |
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099a11f2e8
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Merge branch 'master' into dev
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2022-07-01 10:58:45 +02:00 |
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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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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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0e6ebdc5a2
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Better handling of normf=1
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2022-06-29 15:43:35 +02:00 |
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b1c91c205b
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Better handling of normf=1
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2022-06-29 15:38:03 +02:00 |
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f629fc993e
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Fix normf=1 problem with gamess conversion
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2022-06-29 15:25:19 +02:00 |
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0407def678
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dummy args in ocaml
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2022-06-22 23:19:18 +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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a0949cba45
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Better error handling on ocaml
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2022-06-18 12:09:38 +02:00 |
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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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bd719b72af
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Update README.md
New logo and European funding in readme
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2022-06-16 17:15:28 +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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cc7943f393
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Update qp2-dependencies
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2022-06-14 16:19:14 +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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28ff9d0ed9
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Merge pull request #207 from Ydrnan/qp2_dev
au to Debye , update cisd
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2022-05-23 15:26:32 +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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1f03a89321
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Merge pull request #206 from Ydrnan/qp2_dev
update au to eV
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2022-05-19 10:54:19 +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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35627a6c22
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Merge pull request #205 from Ydrnan/qp2_dev
fix bug save_wavefunction_general
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2022-05-13 19:10:49 +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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5c26322e86
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Merge pull request #204 from Ydrnan/qp2_dev
duplication of N_det in OMP section
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2022-05-13 18:17:47 +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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c64e92de45
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Merge pull request #203 from Ydrnan/qp2_dev
another useless bitstring_to_list
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2022-05-13 09:22:27 +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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