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bb55553a4e
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Merge pull request #292 from Ydrnan/dev-stable
update ROHF F matrix with gamess parametrization
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2023-06-08 17:11:14 +02:00 |
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Abdallah Ammar
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ee06ddf85e
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free two (3xN_gridxMOxMO) tables in TC-CIPSI
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2023-06-08 15:59:14 +02:00 |
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Abdallah Ammar
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374a88bc62
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normal ordering with DGEMM: OK
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2023-06-08 15:51:52 +02:00 |
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4b9b2a2560
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update ROHF F matrix with gamess parametrization
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2023-06-08 10:49:06 +02:00 |
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Abdallah Ammar
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aafca191f1
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normal ordering: aaa-DGEMM OK
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2023-06-05 20:59:34 +02:00 |
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Abdallah Ammar
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b0da0ac04d
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normal ordering: aab-DGEMM OK
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2023-06-05 16:08:46 +02:00 |
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Abdallah Ammar
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3a5dd05d7e
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NO: working on AAB contractions
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2023-06-05 15:13:18 +02:00 |
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Abdallah Ammar
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4712836349
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normal ordering: aba-DGEMM OK
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2023-06-05 11:17:08 +02:00 |
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Abdallah Ammar
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34ea28d462
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-05 01:34:02 +02:00 |
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Abdallah Ammar
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b48e6b269d
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start optim normal ordering
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2023-06-05 01:33:55 +02:00 |
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b03709020d
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5idx arrays need O(N3) temp arrays
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2023-06-04 16:45:38 +02:00 |
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Abdallah Ammar
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b984d7a1f4
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minor modif
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2023-06-04 15:27:07 +02:00 |
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Emmanuel Giner
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592a60b94b
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Merge pull request #289 from QuantumPackage/dev-stable
Improve 5idx
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2023-06-04 13:12:47 +02:00 |
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Abdallah Ammar
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501b9d6487
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minor modifs
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2023-06-04 09:58:29 +02:00 |
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Abdallah Ammar
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a791a28523
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working on memory footprint
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2023-06-04 09:19:34 +02:00 |
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Abdallah Ammar
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072bea8041
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Improve 4idx
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2023-06-03 22:12:30 +02:00 |
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Abdallah Ammar
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381c98c3ca
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-02 20:55:54 +02:00 |
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Abdallah Ammar
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cab3b12b9b
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minor modif in names
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2023-06-02 20:55:51 +02:00 |
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AbdAmmar
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9500fb03a9
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Merge pull request #18 from QuantumPackage/dev-stable
Improve 5idx
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2023-06-02 20:50:44 +02:00 |
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Abdallah Ammar
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82b2d8bd98
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avoid long name in cosgtos
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2023-06-02 20:48:23 +02:00 |
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4cc8dae420
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Improve 5idx
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2023-06-02 20:32:31 +02:00 |
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Abdallah Ammar
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6a7c33aa39
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_utils.irp.f
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2023-06-02 20:31:34 +02:00 |
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AbdAmmar
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6e00c869c8
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Merge pull request #17 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-06-02 20:28:36 +02:00 |
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AbdAmmar
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bf1ee8f8fa
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Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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2023-06-02 20:28:12 +02:00 |
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Abdallah Ammar
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c1aa154b45
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-02 20:19:31 +02:00 |
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Abdallah Ammar
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107cc3f2fb
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fixed bug in TC-VAR
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2023-06-02 20:19:25 +02:00 |
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Abdallah Ammar
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6d01eb42ca
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print mem details
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2023-06-02 20:16:39 +02:00 |
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Emmanuel Giner
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12f413a389
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Merge pull request #288 from QuantumPackage/dev-stable
Dev stable
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2023-06-02 17:57:04 +02:00 |
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81b7751b00
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Fix bug in number of args
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2023-06-02 16:10:04 +02:00 |
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896ac96e7e
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Reduced memory in 5idx
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2023-06-02 11:40:21 +02:00 |
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b2c005eccb
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Finished optimizing 5idx
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2023-06-02 11:08:30 +02:00 |
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00bd8e2fcc
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Optimized cyclic 5idx
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2023-06-02 10:55:51 +02:00 |
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c4612318ae
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Optimized direct 5idx
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2023-06-02 09:11:32 +02:00 |
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fb5300a8e5
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Preparing for optimization of 5idx in TC
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2023-06-02 08:51:04 +02:00 |
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17222fe64b
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-06-02 00:33:50 +02:00 |
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b9c1833896
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Optimized three_e_5_idx_exch12_bi_ort
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2023-06-02 00:33:37 +02:00 |
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6971bf186c
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Accelerated multiply_poly
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2023-06-01 21:42:02 +02:00 |
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Abdallah Ammar
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5ab6a1d7fb
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few modifs
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2023-06-01 19:59:25 +02:00 |
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e3155c292e
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-06-01 17:50:34 +02:00 |
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d05e4ed0b3
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Fix ao_basis/use_cosgtos not found in EZFIO file
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2023-06-01 17:47:00 +02:00 |
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d35bb9184b
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-06-01 17:28:20 +02:00 |
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77186e0560
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Cleaned cosgtos
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2023-06-01 11:11:29 +02:00 |
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00be089323
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Removed duplicate provider in cosgto
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2023-06-01 09:56:06 +02:00 |
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Emmanuel Giner
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58c08e49c8
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Merge pull request #287 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-05-31 18:12:46 +02:00 |
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eginer
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87090d7397
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fixed nuclear repulsion in fci_tc_bi_ortho
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2023-05-31 18:11:54 +02:00 |
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Emmanuel Giner
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124b7145c9
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Merge pull request #286 from QuantumPackage/dev-stable
Dev stable
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2023-05-31 18:07:21 +02:00 |
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Emmanuel Giner
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518001ebbd
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-05-31 17:49:34 +02:00 |
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3306d26e0e
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Fix import_trexio
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2023-05-31 11:47:53 +02:00 |
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ff5d62f840
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Fix normalization factor in trexio
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2023-05-31 11:01:51 +02:00 |
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f0ad63966a
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Fixes for numerical orbitals in qp_import
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2023-05-30 22:08:40 +02:00 |
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