LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity
1,711 Commits 30 Branches 18 Tags 80 MiB
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26 Commits

Author SHA1 Message Date
Abdallah Ammar
b984d7a1f4 minor modif 2023-06-04 15:27:07 +02:00
Abdallah Ammar
501b9d6487 minor modifs 2023-06-04 09:58:29 +02:00
Abdallah Ammar
a791a28523 working on memory footprint 2023-06-04 09:19:34 +02:00
Abdallah Ammar
072bea8041 Improve 4idx 2023-06-03 22:12:30 +02:00
AbdAmmar
9500fb03a9
Merge pull request #18 from QuantumPackage/dev-stable 
Improve 5idx
 2023-06-02 20:50:44 +02:00
Anthony Scemama
4cc8dae420 Improve 5idx
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2023-06-02 20:32:31 +02:00
AbdAmmar
bf1ee8f8fa
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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2023-06-02 20:28:12 +02:00
Abdallah Ammar
6d01eb42ca print mem details 2023-06-02 20:16:39 +02:00
Anthony Scemama
896ac96e7e Reduced memory in 5idx 2023-06-02 11:40:21 +02:00
Anthony Scemama
b2c005eccb Finished optimizing 5idx
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2023-06-02 11:08:30 +02:00
Anthony Scemama
00bd8e2fcc Optimized cyclic 5idx 2023-06-02 10:55:51 +02:00
Anthony Scemama
c4612318ae Optimized direct 5idx 2023-06-02 09:11:32 +02:00
Anthony Scemama
fb5300a8e5 Preparing for optimization of 5idx in TC 2023-06-02 08:51:04 +02:00
Anthony Scemama
b9c1833896 Optimized three_e_5_idx_exch12_bi_ort 2023-06-02 00:33:37 +02:00
Anthony Scemama
6971bf186c Accelerated multiply_poly 2023-06-01 21:42:02 +02:00
Abdallah Ammar
5ab6a1d7fb few modifs 2023-06-01 19:59:25 +02:00
Abdallah Ammar
402a6e8988 added jast_type 0 2023-05-07 12:44:59 +02:00
AbdAmmar
207e52d220 fixed bug in TC integrals 2023-04-26 08:52:06 +02:00
Abdallah Ammar
333d8a551c v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
eginer
bcaca2bab1 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-29 15:48:11 +02:00
eginer
6d7d7ccfb4 set the threshold_cycle to 1e-10 by default 2023-03-29 15:47:59 +02:00
Anthony Scemama
7e617bee13 COLLAPSE 2023-03-28 13:24:28 +02:00
Abdallah Ammar
4a23b63a42 Merge branch 'dev-stable' into dev-stable-tc-scf 2023-03-04 14:33:43 +01:00
Abdallah Ammar
6e7ca02ed1 bi_ort_ints: combined 2023-03-04 02:31:04 +01:00
eginer
b2e43b7995 minor changes in documentations of mo_bi_orth_bipole 2023-02-27 11:44:35 +01:00
eginer
2ec8b1f34c added missing bi_ort_ints 2023-02-07 13:27:19 +01:00