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96e2783d1e
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Add possibility of single precision cholesky vectors
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2025-02-13 15:05:27 +01:00 |
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70ad9f31b3
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Accelerated PT2-cholesky with dgemm
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2025-02-13 11:58:46 +01:00 |
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eb6e1d4339
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Introduced qp_bug.irp.f
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2025-02-13 10:47:48 +01:00 |
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69b58f3680
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Merge branch 'dev-stable' into trexio-convention
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2025-02-12 13:28:03 +01:00 |
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4a8551be15
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Fixing previous commit
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2025-02-12 13:26:36 +01:00 |
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74d56370e8
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Added 1 to unsigned shift to avoid zero index
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2025-02-12 12:02:04 +01:00 |
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9d2a2ee754
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Introducing trexion convention
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2025-02-12 12:01:04 +01:00 |
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e38ecc0a49
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-02-12 12:00:28 +01:00 |
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fe9ea75ae7
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Added Spd module in OCaml
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2025-02-11 19:02:00 +01:00 |
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ecfcd1c0dd
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-02-11 10:55:28 +01:00 |
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eginer
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fcf8898214
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-02-07 18:38:58 +01:00 |
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eginer
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25e98da2d6
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added mo_in_r on extra grid
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2025-02-07 18:38:52 +01:00 |
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4ecb15a727
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Trying to fix Davidson in CASSCF
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2025-02-06 19:17:43 +01:00 |
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8975617bf2
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Dgemmized hessmat_taub
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2025-02-06 16:03:37 +01:00 |
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410ed1d562
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Fast 4idx in CASSCF
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2025-02-06 14:18:02 +01:00 |
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077f32836b
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DGEMV in mcscf_fock
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2025-02-06 12:52:33 +01:00 |
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4792e86e4d
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DGEMM in mcscf_fock
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2025-02-06 12:32:07 +01:00 |
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8c7184fb77
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Speed up cache in integrals
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2025-02-06 11:50:11 +01:00 |
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6b597c5cee
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Optimization in CASSCF
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2025-02-06 11:49:42 +01:00 |
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243ee0ed14
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Introduced GPU arrays
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2025-02-05 13:59:37 +01:00 |
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3d46cde2e4
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Cleaning ccsd_spin
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2025-02-05 13:35:38 +01:00 |
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2586b8dc47
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-02-04 19:18:30 +01:00 |
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e3e874879f
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Introduced Cholesky in gen_spin_space
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2025-02-04 19:17:33 +01:00 |
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0647a9db5f
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Starting optimization of open-shell ccsd
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2025-02-04 14:49:39 +01:00 |
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eginer
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ed92eedc8e
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-02-04 11:38:21 +01:00 |
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eginer
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6611722d32
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put more explicit print in print_su_pbe_ot.irp.f
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2025-02-04 11:31:11 +01:00 |
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dc75f49500
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Added selected MRCI module
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2025-02-03 15:54:10 +01:00 |
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4b9939e738
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Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated
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2025-02-03 13:41:46 +01:00 |
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c285aaca49
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Stabilize PT2 when expected accuracy is low
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2025-01-31 17:14:49 +01:00 |
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e1523c4929
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Removed irrelevent dependency on cholesky
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2025-01-31 11:40:49 +01:00 |
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3478e741a4
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Updated EZFIO
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2025-01-30 13:13:34 +01:00 |
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7d46b5ce34
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Removed ZeroMQ from AO integrals calculation
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2025-01-27 16:49:43 +01:00 |
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d01e24c302
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Fixed Pointer argument 'map' is not associated
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2025-01-27 16:22:31 +01:00 |
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5cc828c03f
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-01-27 13:30:53 +01:00 |
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d102c0f54f
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Fix Cholesky H2O 6-31G
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2025-01-27 13:29:42 +01:00 |
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fb88b29614
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Merge pull request #364 from QuantumPackage/Ydrnan-patch-1
Fix deallocation pt2_serialized
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2025-01-25 01:38:29 +01:00 |
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2f67bd2a07
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Merge pull request #365 from QuantumPackage/Ydrnan-patch-2
Fix segfault in scf
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2025-01-25 01:37:41 +01:00 |
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Yann Damour
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5a591f5240
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Fix segfault in scf
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2025-01-24 20:13:32 +01:00 |
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Yann Damour
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11b6525996
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Fix deallocation pt2_serialized
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2025-01-24 19:08:38 +01:00 |
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0c6d513bbf
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Implemented single precision for cholesky mo
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2025-01-24 19:07:16 +01:00 |
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081df88585
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-01-24 11:22:06 +01:00 |
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dc0851d008
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print_energy uses only CI energy now
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2025-01-24 11:18:07 +01:00 |
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eginer
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42fff288d5
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-01-23 12:55:22 +01:00 |
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eginer
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fd6807eaa5
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modified mol properties with transition dipole with DFT grid
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2025-01-23 12:55:11 +01:00 |
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b9d178eb41
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Merge pull request #363 from QuantumPackage/fix-trexio
Fixed TREXIO norm problems
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2025-01-22 14:26:44 +01:00 |
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ef234305e7
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Fixed ao_normalization. CP2K OK
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2025-01-22 11:06:53 +01:00 |
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db443e0a5a
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Put back ddot for AMD
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2025-01-21 18:20:43 +01:00 |
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1a5f0b3e38
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Accelerated cholesky integrals in pt2
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2025-01-21 18:01:58 +01:00 |
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33ff78d7b3
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Fixed TREXIO norm problems
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2025-01-21 16:04:20 +01:00 |
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360aae7a10
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Bug axes fixed
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2025-01-20 19:35:24 +01:00 |
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