eginer
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0440def363
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added lccsd
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2023-08-09 16:23:09 +02:00 |
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eginer
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9eba86fea0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-07 17:41:40 +02:00 |
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eginer
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c945e027c0
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fixed a bug in psi_selectors_coef
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2023-08-07 16:56:10 +02:00 |
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eginer
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c6b50d5f50
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found a bug in left-right coefficients in perturbation
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2023-08-07 16:39:53 +02:00 |
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cc7b97c09b
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Cleaning in C
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2023-08-05 01:47:48 +02:00 |
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bd570b19c1
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fix bug restore_symmetry
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2023-07-17 17:05:48 +02:00 |
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467f756379
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Optimized A1 in CCSD
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2023-07-16 20:04:17 +02:00 |
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4ad7765127
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Minor changes
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2023-07-12 18:56:13 +02:00 |
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fba2fefb19
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Moved loop
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2023-07-12 18:33:18 +02:00 |
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d4574f24d9
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Reduced memory in CCSD
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2023-07-12 12:34:48 +02:00 |
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1e390d8357
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Reduce memory
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2023-07-11 23:50:31 +02:00 |
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349f956e1c
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Super fast cholesky
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2023-07-11 22:33:43 +02:00 |
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9e833cc476
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Improve memory control
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2023-07-11 22:17:40 +02:00 |
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8c65e01eed
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I/O in Cholesky
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2023-07-11 17:31:58 +02:00 |
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64ee4eab75
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Removed all vvv in CCSD
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2023-07-11 15:13:01 +02:00 |
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eginer
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b3b080929b
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fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok
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2023-07-11 01:56:28 +02:00 |
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d8fa7f03b0
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-07-10 23:38:33 +02:00 |
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326dbe7740
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Removed vvov
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2023-07-10 23:32:43 +02:00 |
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b4a2e9bd76
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Fixed cholesky for tiny thresholds
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2023-07-10 23:32:05 +02:00 |
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eginer
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8729a7ca45
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inactive --> virtual one-e term gradient ok
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2023-07-10 23:24:12 +02:00 |
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44956060e7
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Removed vvv arrays
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2023-07-10 22:50:15 +02:00 |
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eginer
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2d383d09c6
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routine htilde_mu_mat_opt_bi_ortho works
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2023-07-10 18:56:01 +02:00 |
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9ce6eb78c8
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Cholesky in CCSD
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2023-07-10 13:30:51 +02:00 |
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eginer
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8c4a7226cd
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minor changes
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2023-07-10 11:32:06 +02:00 |
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073aef70b8
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Inlined function in integrals
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2023-07-07 21:54:06 +02:00 |
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4237fa888f
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Get total memory
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2023-07-07 19:05:46 +02:00 |
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905d88529f
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Reduced memory in cholesky SCF
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2023-07-07 17:47:51 +02:00 |
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e35f847341
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Enabled direct integrals in Cholesky
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2023-07-06 17:51:59 +02:00 |
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a2c4a74d92
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Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00 |
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e82220a6a4
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Working on Cholesky CCSD
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2023-07-06 02:12:42 +02:00 |
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5a0c8de5a3
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Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00 |
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41a369dd68
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Optimized 4idx with Cholesky
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2023-07-05 17:43:31 +02:00 |
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0132eb87fe
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Symmetry in cholesky
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2023-07-05 02:53:28 +02:00 |
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94b1ae138b
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Cleaning
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2023-07-05 00:40:48 +02:00 |
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119779595a
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Accelerate Cholesky CCSD
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2023-07-04 23:43:26 +02:00 |
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0242e9c376
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Changed formats E to ES
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2023-07-04 22:17:31 +02:00 |
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9b0c270662
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Block cholesky
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2023-07-04 10:46:05 +02:00 |
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faf43331ed
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Fix segfault in CC
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2023-07-04 01:46:49 +02:00 |
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6a53e44e9b
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Fast MKL on AMD
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2023-07-04 01:43:44 +02:00 |
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06720f3f21
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integer8 in cholesky
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2023-07-04 01:22:12 +02:00 |
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837ec89f1b
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Accelerate Cholesky
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2023-07-03 21:04:50 +02:00 |
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3c7a10934f
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Accelerated Cholesky
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2023-07-03 19:54:00 +02:00 |
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487e85c6ae
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Cholesky OK
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2023-07-03 18:19:31 +02:00 |
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d911f4eee8
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Rewrote Cholesky
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2023-07-03 17:41:34 +02:00 |
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f30ed6bf43
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-07-03 13:53:20 +02:00 |
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eginer
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0b88c8d3c0
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merged with Abdallah
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2023-07-03 11:03:43 +02:00 |
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AbdAmmar
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923b0703bb
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Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-07-03 01:49:00 +02:00 |
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AbdAmmar
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f6d8f326c7
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cycle tc-integ when beta=0
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2023-07-03 00:47:55 +02:00 |
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AbdAmmar
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b39daa53c4
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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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AbdAmmar
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87b05b798b
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clean in PROVIDERS
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2023-07-02 15:29:21 +02:00 |
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