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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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v1j4y
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0394865bf6
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Added timings.
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2022-06-21 11:36:43 +02:00 |
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v1j4y
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2e9f539827
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Fixed some bugs for S>0.
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2022-06-20 19:55:44 +02:00 |
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v1j4y
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350067b5b3
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S>0 runs. Need to check energy.
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2022-06-18 17:31:44 +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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v1j4y
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e27a2f4f18
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Working on S > 0.
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2022-06-18 12:24:30 +02:00 |
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a0949cba45
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Better error handling on ocaml
continuous-integration/drone/push Build is failing
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2022-06-18 12:09:38 +02:00 |
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v1j4y
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bb901fcada
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Cleaning.
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2022-06-17 22:44:34 +02:00 |
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v1j4y
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651b99b431
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Removed debug allocate.
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2022-06-17 22:43:16 +02:00 |
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v1j4y
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72a762c8e3
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Frozen core is working !. Some cleaning in sigma-vector.
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2022-06-17 22:41:20 +02:00 |
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v1j4y
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92be856e50
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Frozen core is working.
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2022-06-17 22:05:54 +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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v1j4y
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a6859c072b
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Working on frozen core for CFG-CI.
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2022-06-17 11:05:27 +02:00 |
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bd719b72af
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Update README.md
continuous-integration/drone/push Build is failing
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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v1j4y
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4064243da3
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Update davidson guess for cfg.
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2022-06-14 21:42:08 +02:00 |
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vijay
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8ba4afe455
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Merge branch 'dev' into csf_verified
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2022-06-14 18:40:04 +02:00 |
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v1j4y
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e3940ae294
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Update qp2-dependencies.
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2022-06-14 18:39:03 +02:00 |
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d11b7365cb
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Update itermax with CSF
continuous-integration/drone/push Build is failing
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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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v1j4y
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14a0ff375a
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Added missing file.
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2022-06-14 12:51:35 +02:00 |
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v1j4y
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da9f676513
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Fixed typo.
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2022-06-14 11:34:37 +02:00 |
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v1j4y
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7e394e4a01
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Removed debug print.
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2022-06-14 11:32:26 +02:00 |
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v1j4y
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63e617221c
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Added new file with CFG based sigma-vector.
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2022-06-14 11:30:07 +02:00 |
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v1j4y
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6592f35daf
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Activated cfg based davidson.
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2022-06-14 11:29:41 +02:00 |
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v1j4y
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8a141ef25c
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Removed debug print.
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2022-06-14 11:29:16 +02:00 |
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v1j4y
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566a56d22f
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Improved guess for csf davidson.
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2022-06-14 11:29:02 +02:00 |
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v1j4y
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221b712854
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Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified
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2022-06-14 00:10:15 +02:00 |
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v1j4y
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fddf6b7957
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Sigma-vector works for multiple roots.
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2022-06-14 00:09:49 +02:00 |
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vijay
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872ed7f283
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Merge branch 'dev' into csf_verified
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2022-06-13 16:27:30 +02:00 |
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v1j4y
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9b8a1f5a9e
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Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.
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2022-06-13 16:21:08 +02:00 |
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31572fddc3
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Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing
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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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a012a078cd
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Change 1.d-32 into 1.d-20 in pseudo
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2022-06-10 11:34:40 +02:00 |
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5c66b316b9
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-06-10 09:43:51 +02:00 |
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v1j4y
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394a107e27
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Rewrite counting N_CSFs.
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2022-06-08 18:06:41 +02:00 |
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cea413b00a
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3-point extrapolation in tests
continuous-integration/drone/push Build is failing
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2022-06-08 17:57:15 +02:00 |
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v1j4y
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6d48611edf
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Cleaning of sigma-vector file.
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2022-06-08 12:08:44 +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
continuous-integration/drone/push Build is failing
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2022-06-08 07:48:58 +02:00 |
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v1j4y
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a3200652ce
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Debugging sigma-vector.
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2022-06-06 21:40:53 +02:00 |
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v1j4y
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1c41bfdd17
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Sigma-vector seems to be working.
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2022-06-06 17:29:18 +02:00 |
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v1j4y
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48e48fbf16
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Updated binary search and added cfg_somo_min.
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2022-06-06 17:28:48 +02:00 |
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v1j4y
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abe662757e
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Added bug fixes for open-shell.
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2022-06-06 17:27:57 +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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