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2f937cbca4
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Use Yann's restore_symmetry
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2023-01-17 13:07:50 +01:00 |
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17add36bda
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remove error, replace symmetry condition
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2023-01-17 09:49:14 +01:00 |
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0f9b2dbfe4
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fast restore symmetry
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2023-01-17 01:54:58 +01:00 |
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1529e750ec
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Merge pull request #222 from v1j4y/csf_verified
Fix iand csf
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2022-12-20 11:38:21 +01:00 |
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050ee3af5d
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Revert sort from C quicksort
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2022-12-07 18:19:38 +01:00 |
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d5fb21fe12
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Merge pull request #225 from AbdAmmar/good-dev-tc
Good dev tc
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2022-12-07 18:16:58 +01:00 |
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AbdAmmar
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d889e67146
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opt-g added
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2022-12-05 00:08:00 +01:00 |
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f274641c2a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-02 13:56:50 +01:00 |
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Michal Hapka
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1dd14b17e7
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Added pivoted cholesky
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2022-12-02 12:05:22 +01:00 |
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e9166599ad
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added sleep 1 at the end of qp_run
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2022-12-02 11:26:36 +01:00 |
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f8b7ad5516
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Restored -mkl=parallel
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2022-12-01 16:27:47 +01:00 |
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bfc090ff16
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Merge dev
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2022-11-30 10:18:41 +01:00 |
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0f1f5a8cdd
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Merging with master
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2022-11-29 11:54:12 +01:00 |
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AbdAmmar
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98f9592b8b
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vec Anthony + fixed bugs + cycle
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2022-11-25 23:54:33 +01:00 |
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v1j4y
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6b1c85bec0
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Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
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2022-11-23 13:58:52 +01:00 |
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v1j4y
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677c6a6324
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Remove double comment.
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2022-11-23 13:58:32 +01:00 |
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vijay
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b5774b0a7c
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Merge branch 'dev' into csf_verified
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2022-11-23 12:13:44 +01:00 |
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v1j4y
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57bb5ed4dd
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Remove orthoqr csf.
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2022-11-23 12:10:22 +01:00 |
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AbdAmmar
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a048f1048a
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fixed conflict
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2022-11-21 14:37:04 +01:00 |
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86b4ff44d9
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Vectorized int2_grad1u2_grad2u2_j1b2
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2022-11-20 22:50:14 +01:00 |
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768e1ac5d8
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Vectorizing integrals
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2022-11-20 22:29:58 +01:00 |
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76eeade4d5
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Vectorizing integrals
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2022-11-20 19:27:23 +01:00 |
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c1bdfe7e93
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Starting to transpose
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2022-11-20 17:23:07 +01:00 |
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b2f79e2581
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Vectorizing numerical integrals
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2022-11-20 14:17:41 +01:00 |
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2798183c6d
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Removed labels in loc.f
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2022-11-19 16:16:04 +01:00 |
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1a708bcb81
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Merge branch 'dev' into good-dev-tc
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2022-11-19 15:26:05 +01:00 |
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v1j4y
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90f78a9b78
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Remove QR for CSFs because it does not work.
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2022-11-03 15:36:07 +01:00 |
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05be0276f0
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2 by 2 diag
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2022-11-03 14:30:30 +01:00 |
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AbdAmmar
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8bed36e93e
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merged version: ok
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2022-10-31 19:14:27 +01:00 |
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eginer
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1e2f8ab44f
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adapted the tc_natorb with block diagonalization
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2022-10-29 20:07:33 +02:00 |
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eginer
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c7dd091b63
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split tc_prop.irp.f into tc_natorb.irp.f
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2022-10-29 18:53:25 +02:00 |
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eginer
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39d770686f
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moved the block diagonalization in utils/block_diag_degen.irp.f
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2022-10-29 18:42:46 +02:00 |
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eginer
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9716ee2b66
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working on rotate
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2022-10-26 18:32:08 +02:00 |
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eginer
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8c51af6c5a
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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eginer
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bdce53d8b1
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added many files and did a lot of documentation for bi-ortho scf
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2022-10-05 00:05:22 +02:00 |
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Abdallah Ammar
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445ad0221f
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Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
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2022-09-29 11:35:15 +02:00 |
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Abdallah Ammar
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7597fe9f5b
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prep tu git pull from olympe 2
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2022-09-29 11:34:40 +02:00 |
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AbdAmmar
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089b9eb18a
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dressing multi states
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2022-09-07 15:03:13 +02:00 |
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v1j4y
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bda97b39d6
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Working on LAPACK gramSchmidt. Not working with naive dgeqrf.
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2022-07-09 09:00:29 +02:00 |
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Abdallah Ammar
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d919d6ce7d
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forked v
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2022-07-05 01:17:43 +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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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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f168b885db
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Removed IPP dependency with intel using C quicksort
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2022-05-01 14:43:21 +02:00 |
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7cd6b13805
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C quicksort
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2022-05-01 14:27:16 +02:00 |
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25c50aab59
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Improving PT2
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2022-03-09 10:23:27 +01:00 |
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7770e4df58
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Fixing CSF
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2022-02-07 23:34:09 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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