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2ff4e61c9e
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Better parallelism in (T)
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2023-05-13 21:55:00 +02:00 |
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Abdallah Ammar
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19f2ede59c
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check TC energy after rotations
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2023-05-13 21:43:01 +02:00 |
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1c0141d9a2
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Full dgemm in ccsd_t_space_orb_abc.irp.f
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2023-05-13 21:25:49 +02:00 |
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ca5857ac36
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Added dgemm in ccsd_t_space_orb_abc.irp.f
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2023-05-13 15:34:16 +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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Abdallah Ammar
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8cefe6eb44
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save tc coef
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2023-05-13 12:18:36 +02:00 |
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Abdallah Ammar
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a45fe53a9c
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compilation on lcpq is fine
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2023-05-13 09:15:34 +02:00 |
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b8804f058a
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Moved qp_import_trexio.py
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2023-05-12 21:38:01 +02:00 |
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Abdallah Ammar
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db3826558c
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2023-05-12 20:00:32 +02:00 |
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AbdAmmar
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643375f0e4
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2023-05-12 19:59:21 +02:00 |
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6d1cf74e09
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Added NEED in trexio
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2023-05-12 19:58:15 +02:00 |
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Abdallah Ammar
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30649c50af
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
scripts/qp_extract_cipsi_data.py
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2023-05-12 19:51:04 +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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85ca885418
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Fixing github actions
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2023-05-12 19:20:08 +02:00 |
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69a76c6dba
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Added W_abc routines for (T)
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2023-05-12 19:17:20 +02:00 |
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0fa576f909
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Accelerated (T)
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2023-05-12 17:54:11 +02:00 |
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3aae1dbf77
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fix completion in qp set_file
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2023-05-12 16:07:09 +02:00 |
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a2627e7925
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Introduced TREXIO in QP
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2023-05-12 16:04:45 +02:00 |
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4959882293
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Added TREXIO module
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2023-05-11 22:48:48 +02:00 |
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01b70ffb17
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Removed penalty method from TCSCF: problem with normal ordering
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2023-05-11 22:45:18 +02:00 |
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AbdAmmar
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818f985a1a
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Merge pull request #15 from QuantumPackage/dev-stable-tc-scf
Fix extrapolated energy
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2023-05-11 10:54:08 +02:00 |
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eginer
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2c1812e5ca
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fixed extrpolation energy in fci_tc_bi
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2023-05-11 10:42:12 +02:00 |
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AbdAmmar
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0f29cabbae
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Merge pull request #283 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-05-10 22:43:10 +02:00 |
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Abdallah Ammar
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367e1a2d5a
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fixed bug in -s-Gauss List_b3 for molec
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2023-05-10 22:37:13 +02:00 |
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f0b71bc2b0
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Add libtrexio in configure
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2023-05-10 18:06:50 +02:00 |
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25577131dd
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Merge pull request #273 from QuantumPackage/io
Improve thread-safety
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2023-05-10 15:18:07 +02:00 |
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46e3faed3c
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allow no basis set
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2023-05-10 15:05:18 +02:00 |
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52da1de877
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qp_extract_cipsi_data.py uses qp_json
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2023-05-10 12:54:02 +02:00 |
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20bed4f44a
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Fix reversed print of minimum PT2 in extrapolations
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2023-05-10 12:22:56 +02:00 |
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f314c5abc2
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Added qp_json
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2023-05-10 11:14:57 +02:00 |
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0272c6489a
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-05-10 10:12:18 +02:00 |
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Emmanuel Giner
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cd1b90c768
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Merge pull request #282 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-05-10 10:08:13 +02:00 |
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be25243fef
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-05-10 08:15:48 +02:00 |
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34aa4f440f
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Merge branch 'master' into io
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2023-05-09 19:38:55 +02:00 |
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b4dfe10ef4
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Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Orbital localization + orbital optimization
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2023-05-09 19:38:00 +02:00 |
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Abdallah Ammar
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79182e3023
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added use_ipp keyword
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2023-05-09 15:49:34 +02:00 |
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2d06e8fdae
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Cholesky false by default
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2023-05-09 10:52:36 +02:00 |
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Abdallah Ammar
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b9732d78de
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IPP astice: OK
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2023-05-08 23:31:20 +02:00 |
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Abdallah Ammar
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6d49750412
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rotate lr angles separately
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2023-05-07 18:52:03 +02:00 |
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Abdallah Ammar
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f985af0395
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jast 4 added
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2023-05-07 15:07:51 +02:00 |
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Abdallah Ammar
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402a6e8988
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added jast_type 0
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2023-05-07 12:44:59 +02:00 |
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Abdallah Ammar
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b74ac64148
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Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
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2023-05-06 20:42:52 +02:00 |
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Abdallah Ammar
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cde3ea6fc1
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fixed conf
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2023-05-06 20:42:39 +02:00 |
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AbdAmmar
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17566b8403
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Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-05-06 20:29:11 +02:00 |
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AbdAmmar
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868d5a162b
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jast 201 added
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2023-05-06 18:25:06 +02:00 |
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b99254fbc5
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Merge branch 'master' into dev-stable
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2023-05-05 12:25:52 +02:00 |
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c96e7c754e
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mo_num -> n_core_inact_act_orb in RDMs
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2023-05-05 12:25:37 +02:00 |
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0330ac6ccc
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4idx transformation with cholesky
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2023-05-04 15:50:40 +02:00 |
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5e26befc1e
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Merge branch 'master' into dev-stable
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2023-05-04 11:56:22 +02:00 |
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e8782546c1
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Better fix for pt2_max
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2023-05-04 11:54:35 +02:00 |
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