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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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676d376c8b
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Merge pull request #20 from QuantumPackage/dev-stable
Dev stable
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2023-07-03 01:53:30 +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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AbdAmmar
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727c70c0fa
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\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)
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2023-07-02 00:19:17 +02:00 |
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eginer
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07e3b199a3
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-29 18:53:07 +02:00 |
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e83a1f962e
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Cholesky flag in CCSD
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2023-06-29 18:52:31 +02:00 |
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eginer
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4e1191c536
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-29 18:32:27 +02:00 |
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Emmanuel Giner LCT
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5737784095
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-29 18:32:05 +02:00 |
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Emmanuel Giner LCT
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d4b0312414
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removed UGLY NON ASCII CHARACTERS
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2023-06-29 18:31:48 +02:00 |
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AbdAmmar
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bd8218a876
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DUMP for TCHint added
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2023-06-28 18:57:41 +02:00 |
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eginer
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041446a250
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-28 16:10:33 +02:00 |
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ce82fc8252
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Update EZFIO
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2023-06-28 13:50:21 +02:00 |
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e7e0ce904e
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Merge pull request #300 from Ydrnan/dev-fix
fix typo
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2023-06-27 00:40:42 +02:00 |
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b2393ba88d
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fix typo
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2023-06-26 15:59:30 +02:00 |
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AbdAmmar
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6f0faaccdb
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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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2023-06-24 18:55:45 +02:00 |
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Abdallah Ammar
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b88437b6b3
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minor modif
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2023-06-24 18:54:32 +02:00 |
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AbdAmmar
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49066b2125
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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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2023-06-22 22:07:26 +02:00 |
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Abdallah Ammar
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3940eaeb78
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BI-AO --> BI-MO with DGEMM
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2023-06-22 22:04:57 +02:00 |
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Abdallah Ammar
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5a5071f248
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fixed bug in nucl_aos
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2023-06-22 18:26:52 +02:00 |
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6881a65994
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Fix possible float_of_string: 0.160099927795302-102 error
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2023-06-22 13:34:36 +02:00 |
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eginer
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c3d257c7ac
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added routines to rotate orbitals without touching core orbitals
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2023-06-22 11:58:32 +02:00 |
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AbdAmmar
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45f7d69e70
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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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2023-06-21 10:44:45 +02:00 |
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AbdAmmar
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466741259e
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minor modif in non-sym Dav
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2023-06-21 10:44:37 +02:00 |
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AbdAmmar
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fca309a5b2
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Merge pull request #19 from QuantumPackage/dev-stable
Dev stable
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2023-06-20 20:16:16 +02:00 |
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a7cd7ef28e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-06-20 09:50:18 +02:00 |
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Abdallah Ammar
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8c2f6c9485
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minor modif
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2023-06-19 23:57:39 +02:00 |
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Abdallah Ammar
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2ef05d01c9
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j1b_type 4/104 modif
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2023-06-19 23:39:53 +02:00 |
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eginer
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1e0e06d9cd
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fixed bug in bi_ort_ints/three_body_ijmk.irp.f: deallocate(tmp1) is wrong
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2023-06-19 15:26:14 +02:00 |
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eginer
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b2e44beb3e
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added casscf_cipsi
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2023-06-18 21:42:40 +02:00 |
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eginer
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55fed4b487
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-18 20:29:21 +02:00 |
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eginer
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71f6163c40
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added some comments for normal ordering old
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2023-06-18 20:28:48 +02:00 |
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ab7da07ec4
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Merge pull request #298 from Ydrnan/dev-fix
fix binary search (T)
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2023-06-15 15:15:15 +02:00 |
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88f168724e
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fix binary search (T)
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2023-06-15 14:46:17 +02:00 |
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57955fc6bd
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Merge branch 'master' into dev-stable
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2023-06-15 13:31:25 +02:00 |
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09c2b420c9
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-06-15 09:24:48 +02:00 |
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2a85050af1
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-06-13 16:01:47 +02:00 |
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a4834d0ace
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Allow merge with master
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2023-06-13 16:01:05 +02:00 |
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8c11909d23
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Merge pull request #296 from Ydrnan/dev-fix
fix bug in get_excitation_general
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2023-06-13 15:53:34 +02:00 |
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a56644a808
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remove old stuffs
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2023-06-13 14:24:39 +02:00 |
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