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38481ad2c0
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Fix mmap when qp set_file has not been called
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2024-10-18 16:49:26 +02:00 |
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48b4a8d1e2
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Fixes #353: allows more than 2 TB machines
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2024-10-16 15:05:32 +02:00 |
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Abdallah Ammar
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de365195c3
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fixed conjg bug in cgtos integ
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2024-10-15 18:05:17 +02:00 |
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AbdAmmar
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7aafe6c132
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added Coulomb integ for general cGTOs
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2024-10-14 19:11:43 +02:00 |
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AbdAmmar
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6edaaef524
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cosgtos -> cgtos
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2024-10-14 13:36:09 +02:00 |
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AbdAmmar
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cd3c0cb1a9
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improv cpx erf
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2024-10-13 01:33:24 +02:00 |
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AbdAmmar
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23a242052d
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few opt in cGTOs
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2024-10-12 16:44:41 +02:00 |
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Abdallah Ammar
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68ed788645
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few optim in cplx Boys fct
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2024-10-09 10:49:31 +02:00 |
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Abdallah Ammar
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7f57051739
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Fixed cplx Boys fct for real arguments
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2024-10-09 01:07:57 +02:00 |
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05ae2f2405
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Improve mmap in davidson
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2024-09-26 19:26:16 +02:00 |
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db29e0048a
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Working on compute_singles
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2024-09-26 16:21:04 +02:00 |
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4c4c65581a
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Improve mmap interface
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2024-09-25 11:11:55 +02:00 |
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eginer
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1221d48395
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failure attempts in mu(r)
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2024-09-05 22:01:22 +02:00 |
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42746e17ef
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-06-20 17:27:24 +02:00 |
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b6b169c1cd
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Updated documentation
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2024-06-20 17:27:21 +02:00 |
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4b578d9849
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mmap is now shared in cholesky
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2024-06-20 13:43:46 +02:00 |
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e876f635d6
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Asyc Fortran I/O
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2024-06-14 16:26:23 +02:00 |
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af8973770e
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Typo in mmap
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2024-06-07 14:39:34 +02:00 |
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6ae162b6c9
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Disk-based cholesky OK
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2024-06-07 14:33:13 +02:00 |
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2241096a64
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Trying to improve mmap performance
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2024-06-06 13:53:30 +02:00 |
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b743201efe
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Use integer*8 in cholesky
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2024-05-31 21:46:04 +02:00 |
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a1eb62f66d
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Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
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2024-05-06 17:32:37 +02:00 |
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944c41b101
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-05-02 16:22:43 +02:00 |
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1c2b737586
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Fixed Warning with nproc
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2024-05-02 16:05:13 +02:00 |
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Abdallah Ammar
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c50018e8bd
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TC SPRING CLEANING: BEGINNING
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2024-05-01 20:25:01 +02:00 |
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AbdAmmar
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88e0b5fc74
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Merge branch 'dev-stable' into dev-stable
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2024-05-01 18:54:03 +02:00 |
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AbdAmmar
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d872d60e70
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saving olympe2 modif
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2024-04-07 00:29:40 +02:00 |
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4e692558a6
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Changed total memory to resident memory in check
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2024-04-02 17:41:19 +02:00 |
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eginer
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9d3743e530
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added some providers and the first tutorial for plugins
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2024-03-22 14:56:39 +01:00 |
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Abdallah Ammar
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eaab1b8064
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few modif for HHG
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2024-03-07 07:34:59 +01:00 |
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eginer
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b9932c0e77
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added swaping between Left/Right MOs when large angles
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2024-02-26 15:33:36 +01:00 |
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eginer
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fa877df399
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added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
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2024-02-18 15:12:39 +01:00 |
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d619c621fc
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DGEMM in pseudo-inverse
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2024-02-12 18:21:59 +01:00 |
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1b9a75f488
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Fixed pseudo-inverse (extrapolations)
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2024-02-12 18:19:05 +01:00 |
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5b5df61960
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Fixed linear algebra
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2024-02-08 14:13:10 +01:00 |
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6269cb6516
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-01-30 19:52:35 +01:00 |
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AbdAmmar
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cc334b34b7
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opt in 1e-Jast & fixed bug in pseudo_inv
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2024-01-26 19:50:18 +01:00 |
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c0a4b7890e
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Fix bug in complex svd
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2024-01-26 13:19:21 +01:00 |
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AbdAmmar
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8018440410
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OPENMP & DGEMM in pseudo_inv
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2024-01-25 22:13:13 +01:00 |
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AbdAmmar
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a6c26a75e9
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Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
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2023-12-23 09:26:29 +01:00 |
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Abdallah Ammar
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6235c2015d
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added non-sym diag for tc-rpa
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2023-12-22 20:15:58 +01:00 |
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d4d4393956
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cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00 |
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Abdallah Ammar
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9fc4b6d63b
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v0 of tc-dRPA
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2023-10-28 21:53:04 +02:00 |
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6b4b7afbe4
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Merge branch 'macos' into dev-stable
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2023-10-23 15:30:35 +02:00 |
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AbdAmmar
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b26f7e7fe6
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Fixed Conflict
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2023-09-15 11:37:11 +02:00 |
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AbdAmmar
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677b58ae61
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noL dredding
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2023-09-12 21:00:56 +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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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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