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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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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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9e833cc476
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Improve memory control
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2023-07-11 22:17:40 +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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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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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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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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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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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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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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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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4d9e28438c
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Improved I/O in CCSD
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2023-06-12 14:05:36 +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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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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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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5b427641a6
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Inlined multiply_poly
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2023-05-15 19:46:06 +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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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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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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5b6ecfa564
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Improve thread-safety
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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
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2023-04-17 16:24:07 +02:00 |
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8f8001fd09
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add some conversions factors
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2023-03-11 22:12:48 +01:00 |
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Abdallah Ammar
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3c161384cc
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cos x GTOs integ added
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2023-03-04 17:49:48 +01:00 |
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Abdallah Ammar
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4a23b63a42
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-04 14:33:43 +01:00 |
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Abdallah Ammar
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dac3215a65
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tc_scf v1 of combin
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2023-03-04 02:43:33 +01:00 |
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2b57c07282
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more efficient restore symmetry
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2023-02-25 01:37:41 +01:00 |
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fc84142b5d
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Fix binom with .99999 and introduce function for 2x2 diag
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2023-02-16 10:47:20 +01:00 |
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80346a781d
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Conversion factors
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2023-02-16 10:46:16 +01:00 |
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9a429e35c8
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Sorting with C stdlib
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2023-02-16 10:45:53 +01:00 |
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0e576f519e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-08 16:33:52 +01:00 |
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f2724461cd
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Update print in PT2
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2023-02-08 14:44:49 +01:00 |
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5bd19df0bc
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added tc_bi_ortho
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2023-02-07 17:07:49 +01:00 |
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a4bb488d64
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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eginer
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4472a6d9be
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non_h_ints compiles
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2023-02-06 19:00:35 +01:00 |
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25c50aab59
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Improving PT2
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2022-03-09 10:23:27 +01:00 |
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7770e4df58
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Fixing CSF
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2022-02-07 23:34:09 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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082b32b24f
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remove comments
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2021-11-23 10:33:37 +01:00 |
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0a4aec9f5e
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script test, omp flag
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2021-11-19 22:39:59 +01:00 |
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612f5a5e9c
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add a test to check if omp works on multiple levels
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2021-11-19 09:57:04 +01:00 |
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d521bfaa6f
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test comp flags
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2021-11-18 14:54:34 +01:00 |
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3d478029e8
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test intel bug
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2021-11-18 09:20:03 +01:00 |
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a5fdccfb97
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Portability
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2021-11-17 00:47:36 +01:00 |
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