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447807623f
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Merge pull request #210 from QuantumPackage/cleaning_dft
Cleaning dft
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2022-09-29 14:35:21 +02:00 |
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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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34f996064e
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Doc in qp_set_frozen_core
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2022-09-26 18:42:06 +02:00 |
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eginer
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d08bb098c4
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set to 1.e-12 the threshold_nonsym_davidson by default
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2022-09-26 11:43:22 +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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14211f5c53
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Merge branch 'master' into dev
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2022-09-15 18:12:42 +02:00 |
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71693637b6
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Fix normalization in qp_edit
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2022-09-15 18:12:27 +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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eginer
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78e7c0543a
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added new davidson threshold
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2022-09-12 21:19:32 +02:00 |
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da9b7fb8ca
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Merge branch 'master' into dev
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2022-08-29 15:46:07 +02:00 |
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c8109a1f51
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Fixing tests
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2022-08-29 15:45:09 +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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c7f3d2674b
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Fix basis set
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2022-08-01 08:44:07 +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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c429ed483a
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Discussion list QP
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2022-07-04 15:20:15 +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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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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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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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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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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