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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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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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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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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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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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4d9e28438c
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Improved I/O in CCSD
continuous-integration/drone/push Build is failing
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2023-06-12 14:05:36 +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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c80ebe27b8
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Introducing Cholesky-decomposed SCF
continuous-integration/drone/push Build is failing
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2023-04-28 11:39:53 +02:00 |
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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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eginer
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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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Emmanuel Giner
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ca2b58b495
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fixed two rdms
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2021-06-03 14:57:45 +02:00 |
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76b10b9bf2
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WIP
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2021-01-12 14:23:33 +01:00 |
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a97ca302c7
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Fixed svd
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2020-12-23 02:45:20 +01:00 |
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fa2102c8d7
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Moved selection_weight
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2020-12-23 02:44:28 +01:00 |
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b89f53f40b
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Remove possible division by zero
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2020-12-08 22:05:23 +01:00 |
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7c100a1a2d
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Symmetry
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2020-11-11 15:51:19 +01:00 |
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6c930b70f5
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Added restoration of symmetry
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2020-11-11 01:12:52 +01:00 |
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88b798fe22
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Added randomized SVD routines
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2020-09-30 20:48:27 +02:00 |
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82e4299ad6
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Introduced nxn diagonalization for PT2
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2020-09-23 18:58:07 +02:00 |
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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15ab29206c
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Fixed type conversions
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2019-12-03 00:15:01 +01:00 |
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eb3a8a679c
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Working on periodic
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2019-12-02 19:25:35 +01:00 |
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fe56579ae4
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Safe lapack calls with int32
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2019-11-21 09:56:30 +01:00 |
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0f8ea82d68
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Don't recompute 1st Davidson iteration
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2019-11-18 15:56:26 +01:00 |
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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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