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
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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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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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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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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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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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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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Abdallah Ammar
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061b26767b
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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/normal_ordered.irp.f
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2023-05-27 22:35:56 +02:00 |
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Abdallah Ammar
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b8bfab1d7c
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start working on NO
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2023-05-27 22:34:40 +02:00 |
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d2494ac323
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
Conflicts:
src/ao_two_e_ints/cholesky.irp.f
src/mo_two_e_ints/cholesky.irp.f
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2023-05-26 11:49:51 +02:00 |
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f2ca86ef60
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Improved cholesky
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2023-05-26 11:48:08 +02:00 |
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Abdallah Ammar
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86b4845412
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IO TC normal ordering added
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2023-05-26 08:10:18 +02:00 |
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eginer
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7e5f1ffc0c
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added plot_mu_of_r.irp.f
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2023-05-25 12:57:58 +02:00 |
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eginer
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4d9cdf9df1
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added new mu(r) jastrow
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2023-05-24 11:06:00 +02:00 |
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eginer
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fd051ae020
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some cleaning in slow and no slow tc routines
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2023-05-22 18:39:48 +02:00 |
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eginer
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daf8b1c3dc
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renaming the routines in tc slater rules in _slow when they are naively built
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2023-05-22 18:17:17 +02:00 |
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eginer
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1d5ff0df66
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added the possibility to select 3idx, 4-idx and 5idx
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2023-05-22 11:52:16 +02:00 |
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AbdAmmar
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15dcd3d18f
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Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
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2023-05-19 11:37:55 +02:00 |
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eginer
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5240c6e1cb
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added comments in normal_ordered.irp.
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2023-05-19 11:33:39 +02:00 |
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AbdAmmar
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e3d8e28e23
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TC-SCF: no rotations for good angles
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2023-05-18 20:57:55 +02:00 |
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5817bbf573
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Reduced memory in CCSD
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2023-05-17 17:50:35 +02:00 |
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a8948d0916
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cholesky in big_array
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2023-05-17 16:55:29 +02:00 |
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46cbd80b95
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Accelerated Cholesky
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2023-05-17 10:44:32 +02:00 |
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Abdallah Ammar
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ae227aac33
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todo: multiply F_TC by 0.5
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2023-05-17 01:21:22 +02:00 |
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ee790fa1d8
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Formatted output in (T)
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2023-05-16 19:58:40 +02:00 |
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de07f73ed9
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Semi-stochastic (T) OK
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2023-05-16 18:49:17 +02:00 |
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e3c0df574e
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Implementing stochastic (T)
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2023-05-16 01:40:40 +02:00 |
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adbc61a218
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Merge lpqsv26:qp2 into dev-stable
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2023-05-15 19:47:35 +02:00 |
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5b427641a6
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Inlined multiply_poly
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2023-05-15 19:46:06 +02:00 |
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7381405479
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Removed collapse in ccsd
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2023-05-15 19:37:34 +02:00 |
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873d978348
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Less multiplications in (T)
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2023-05-15 13:06:06 +02:00 |
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Abdallah Ammar
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c9f579483a
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added Gill grid
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2023-05-15 00:31:28 +02:00 |
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2e54537f15
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v3 of (T) is fast!
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2023-05-14 02:41:34 +02:00 |
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d4ba229e6f
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Symmetries in (T)
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2023-05-14 02:21:25 +02:00 |
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cad1da1768
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All permutations in ccsd_t_space_orb_abc.irp.f
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2023-05-13 23:29:58 +02:00 |
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c18bea7e81
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Merged 4 calls
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2023-05-13 22:23:08 +02:00 |
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2ff4e61c9e
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Better parallelism in (T)
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2023-05-13 21:55:00 +02:00 |
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Abdallah Ammar
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19f2ede59c
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check TC energy after rotations
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2023-05-13 21:43:01 +02:00 |
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1c0141d9a2
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Full dgemm in ccsd_t_space_orb_abc.irp.f
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2023-05-13 21:25:49 +02:00 |
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ca5857ac36
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Added dgemm in ccsd_t_space_orb_abc.irp.f
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2023-05-13 15:34:16 +02:00 |
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6289508c1e
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Swapped indices in CCSD(T)
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2023-05-13 13:54:24 +02:00 |
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Abdallah Ammar
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8cefe6eb44
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save tc coef
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2023-05-13 12:18:36 +02:00 |
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Abdallah Ammar
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a45fe53a9c
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compilation on lcpq is fine
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2023-05-13 09:15:34 +02:00 |
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b8804f058a
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Moved qp_import_trexio.py
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2023-05-12 21:38:01 +02:00 |
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Abdallah Ammar
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db3826558c
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2023-05-12 20:00:32 +02:00 |
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AbdAmmar
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643375f0e4
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:59:21 +02:00 |
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6d1cf74e09
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Added NEED in trexio
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2023-05-12 19:58:15 +02:00 |
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Abdallah Ammar
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30649c50af
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
scripts/qp_extract_cipsi_data.py
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2023-05-12 19:51:04 +02:00 |
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AbdAmmar
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22228b868f
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:48:35 +02:00 |
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69a76c6dba
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Added W_abc routines for (T)
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2023-05-12 19:17:20 +02:00 |
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0fa576f909
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Accelerated (T)
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2023-05-12 17:54:11 +02:00 |
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a2627e7925
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Introduced TREXIO in QP
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2023-05-12 16:04:45 +02:00 |
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4959882293
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Added TREXIO module
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2023-05-11 22:48:48 +02:00 |
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01b70ffb17
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Removed penalty method from TCSCF: problem with normal ordering
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2023-05-11 22:45:18 +02:00 |
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eginer
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2c1812e5ca
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fixed extrpolation energy in fci_tc_bi
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2023-05-11 10:42:12 +02:00 |
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Abdallah Ammar
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367e1a2d5a
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fixed bug in -s-Gauss List_b3 for molec
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2023-05-10 22:37:13 +02:00 |
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46e3faed3c
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allow no basis set
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2023-05-10 15:05:18 +02:00 |
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20bed4f44a
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Fix reversed print of minimum PT2 in extrapolations
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2023-05-10 12:22:56 +02:00 |
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0272c6489a
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-05-10 10:12:18 +02:00 |
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34aa4f440f
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Merge branch 'master' into io
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2023-05-09 19:38:55 +02:00 |
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b4dfe10ef4
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Merge pull request #274 from Ydrnan/dev-stable-loc-opt
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Orbital localization + orbital optimization
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2023-05-09 19:38:00 +02:00 |
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Abdallah Ammar
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79182e3023
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added use_ipp keyword
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2023-05-09 15:49:34 +02:00 |
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Abdallah Ammar
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b9732d78de
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IPP astice: OK
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2023-05-08 23:31:20 +02:00 |
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Abdallah Ammar
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6d49750412
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rotate lr angles separately
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2023-05-07 18:52:03 +02:00 |
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Abdallah Ammar
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f985af0395
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jast 4 added
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2023-05-07 15:07:51 +02:00 |
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Abdallah Ammar
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402a6e8988
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added jast_type 0
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2023-05-07 12:44:59 +02:00 |
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Abdallah Ammar
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cde3ea6fc1
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fixed conf
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2023-05-06 20:42:39 +02:00 |
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AbdAmmar
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17566b8403
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Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-05-06 20:29:11 +02:00 |
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AbdAmmar
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868d5a162b
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jast 201 added
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2023-05-06 18:25:06 +02:00 |
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b99254fbc5
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Merge branch 'master' into dev-stable
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2023-05-05 12:25:52 +02:00 |
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c96e7c754e
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mo_num -> n_core_inact_act_orb in RDMs
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2023-05-05 12:25:37 +02:00 |
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0330ac6ccc
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4idx transformation with cholesky
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2023-05-04 15:50:40 +02:00 |
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5e26befc1e
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Merge branch 'master' into dev-stable
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2023-05-04 11:56:22 +02:00 |
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e8782546c1
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Better fix for pt2_max
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2023-05-04 11:54:35 +02:00 |
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ba2e783e8c
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Fix pt2_max extra iterations
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2023-05-04 11:41:58 +02:00 |
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bfdfb546bd
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Fix pt2_max extra iterations
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2023-05-04 11:41:17 +02:00 |
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AbdAmmar
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5eb3b69873
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mu(r) added
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2023-05-04 01:42:06 +02:00 |
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AbdAmmar
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19ed89754a
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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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2023-05-02 21:47:33 +02:00 |
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AbdAmmar
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f4aec2957d
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norm modif in print_tc_wf
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2023-05-02 21:47:29 +02:00 |
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Abdallah Ammar
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4b1d384fb9
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added Slater-type envelope
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2023-05-02 19:01:25 +02:00 |
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eginer
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24ec7f4847
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-05-02 10:48:09 +02:00 |
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eginer
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989affabb8
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added some testing PT2 TC programs
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2023-05-02 10:47:56 +02:00 |
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eginer
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0405a71572
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added pt2_tc and pt2_tc_cisd
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2023-05-01 14:00:04 +02:00 |
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Abdallah Ammar
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b9b902caf5
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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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2023-05-01 09:17:43 +02:00 |
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Abdallah Ammar
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ff1314a94e
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fixed OpenMP bug in 3e terms
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2023-05-01 09:17:38 +02:00 |
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Abdallah Ammar
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e25436de8d
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minor modif
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2023-05-01 09:15:58 +02:00 |
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c80ebe27b8
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Introducing Cholesky-decomposed SCF
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2023-04-28 11:39:53 +02:00 |
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AbdAmmar
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8b67dfbe76
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fixed bug in tc-env
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2023-04-28 10:21:58 +02:00 |
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AbdAmmar
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ff66fe8d26
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added OPENMP for all 3e PROVIDERS
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2023-04-27 18:03:30 +02:00 |
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AbdAmmar
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b2e65d010b
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added OPENMP for 3e terms
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2023-04-27 16:52:31 +02:00 |
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AbdAmmar
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207e52d220
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fixed bug in TC integrals
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2023-04-26 08:52:06 +02:00 |
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eginer
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d3b76e5957
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changed h_p to h
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2023-04-25 15:54:13 +02:00 |
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67902d4377
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Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00 |
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54a88fe4ca
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Added JSON to fci_tc_bi
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2023-04-24 01:32:05 +02:00 |
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918839fbf6
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Added JSON in FCI_TC
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2023-04-24 01:22:24 +02:00 |
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5fb6ed0180
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Added JSON in FCI
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2023-04-24 00:50:07 +02:00 |
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AbdAmmar
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e1dc8b9ec3
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added jast 104 & 105
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2023-04-23 21:14:17 +02:00 |
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Abdallah Ammar
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195c7402cf
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DGEMM added and tested for Be(VDZ)
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2023-04-21 22:22:25 +02:00 |
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Abdallah Ammar
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333d8a551c
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v0 tc integ numericall with DGEMM
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2023-04-21 20:50:00 +02:00 |
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528bf20e1e
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Cleaning useless function
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2023-04-21 18:10:08 +02:00 |
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5039bb674d
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Fixed need for JSON
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2023-04-21 18:08:54 +02:00 |
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551f664166
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Merge branch 'io' into dev-stable
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2023-04-21 15:45:32 +02:00 |
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a1debf8102
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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94662d3da0
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Introduced JSON
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2023-04-21 15:11:50 +02:00 |
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20d057b7d1
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unecessary parameter
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2023-04-21 13:44:51 +02:00 |
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f228b0a3a4
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missing program
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2023-04-21 13:43:49 +02:00 |
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fc24491dbc
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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b71888f459
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add mo optimization
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2023-04-18 13:56:30 +02:00 |
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d6f7ec60f8
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add mo localization
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2023-04-18 13:22:46 +02:00 |
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c687569bf4
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create utils trust region
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2023-04-18 13:01:25 +02:00 |
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0325e59ebe
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remove old utils_trust_region
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2023-04-18 11:22:04 +02:00 |
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79c9d91d19
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missing script ccsd
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2023-04-18 11:20:36 +02:00 |
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5b6ecfa564
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Improve thread-safety
continuous-integration/drone/push Build was killed
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2023-04-17 17:03:16 +02:00 |
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44d8672974
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OMP Critial around format_w_error
continuous-integration/drone/push Build was killed
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2023-04-17 16:24:07 +02:00 |
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Abdallah Ammar
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16a17f021a
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fixed inout problem
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2023-04-16 19:47:00 +02:00 |
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Abdallah Ammar
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e4664975e1
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fixed bug in tc_bi_ortho
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2023-04-15 00:59:22 +02:00 |
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eginer
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3d1c307008
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canged h_p to h
continuous-integration/drone/push Build is failing
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2023-04-14 10:56:07 +02:00 |
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Abdallah Ammar
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ef34717378
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removed s2 penality
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2023-04-14 02:12:53 +02:00 |
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