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2e54537f15
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v3 of (T) is fast!
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2023-05-14 02:41:34 +02:00 |
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d4ba229e6f
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Symmetries in (T)
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2023-05-14 02:21:25 +02:00 |
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cad1da1768
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All permutations in ccsd_t_space_orb_abc.irp.f
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2023-05-13 23:29:58 +02:00 |
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c18bea7e81
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Merged 4 calls
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2023-05-13 22:23:08 +02:00 |
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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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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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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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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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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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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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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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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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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
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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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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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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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d22670ffb8
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Merge branch 'master' into macos
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2023-05-05 13:52:47 +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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ba2e783e8c
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Fix pt2_max extra iterations
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2023-05-04 11:41:58 +02:00 |
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bfdfb546bd
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Fix pt2_max extra iterations
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2023-05-04 11:41:17 +02:00 |
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AbdAmmar
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5eb3b69873
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mu(r) added
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2023-05-04 01:42:06 +02:00 |
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AbdAmmar
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19ed89754a
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-05-02 21:47:33 +02:00 |
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AbdAmmar
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f4aec2957d
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norm modif in print_tc_wf
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2023-05-02 21:47:29 +02:00 |
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Abdallah Ammar
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4b1d384fb9
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added Slater-type envelope
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2023-05-02 19:01:25 +02:00 |
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eginer
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24ec7f4847
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-05-02 10:48:09 +02:00 |
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989affabb8
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added some testing PT2 TC programs
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2023-05-02 10:47:56 +02:00 |
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0405a71572
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added pt2_tc and pt2_tc_cisd
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2023-05-01 14:00:04 +02:00 |
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Abdallah Ammar
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b9b902caf5
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-05-01 09:17:43 +02:00 |
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Abdallah Ammar
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ff1314a94e
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fixed OpenMP bug in 3e terms
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2023-05-01 09:17:38 +02:00 |
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Abdallah Ammar
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e25436de8d
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minor modif
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2023-05-01 09:15:58 +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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AbdAmmar
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8b67dfbe76
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fixed bug in tc-env
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2023-04-28 10:21:58 +02:00 |
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AbdAmmar
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ff66fe8d26
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added OPENMP for all 3e PROVIDERS
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2023-04-27 18:03:30 +02:00 |
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AbdAmmar
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b2e65d010b
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added OPENMP for 3e terms
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2023-04-27 16:52:31 +02:00 |
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AbdAmmar
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207e52d220
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fixed bug in TC integrals
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2023-04-26 08:52:06 +02:00 |
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eginer
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d3b76e5957
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changed h_p to h
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2023-04-25 15:54:13 +02:00 |
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67902d4377
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Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00 |
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54a88fe4ca
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Added JSON to fci_tc_bi
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2023-04-24 01:32:05 +02:00 |
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918839fbf6
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Added JSON in FCI_TC
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2023-04-24 01:22:24 +02:00 |
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5fb6ed0180
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Added JSON in FCI
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2023-04-24 00:50:07 +02:00 |
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AbdAmmar
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e1dc8b9ec3
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added jast 104 & 105
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2023-04-23 21:14:17 +02:00 |
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Abdallah Ammar
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195c7402cf
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DGEMM added and tested for Be(VDZ)
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2023-04-21 22:22:25 +02:00 |
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Abdallah Ammar
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333d8a551c
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v0 tc integ numericall with DGEMM
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2023-04-21 20:50:00 +02:00 |
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528bf20e1e
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Cleaning useless function
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2023-04-21 18:10:08 +02:00 |
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5039bb674d
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Fixed need for JSON
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2023-04-21 18:08:54 +02:00 |
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551f664166
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Merge branch 'io' into dev-stable
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2023-04-21 15:45:32 +02:00 |
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a1debf8102
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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94662d3da0
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Introduced JSON
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2023-04-21 15:11:50 +02:00 |
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20d057b7d1
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unecessary parameter
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2023-04-21 13:44:51 +02:00 |
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f228b0a3a4
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missing program
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2023-04-21 13:43:49 +02:00 |
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fc24491dbc
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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b71888f459
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add mo optimization
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2023-04-18 13:56:30 +02:00 |
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d6f7ec60f8
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add mo localization
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2023-04-18 13:22:46 +02:00 |
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c687569bf4
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create utils trust region
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2023-04-18 13:01:25 +02:00 |
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d64dfb3d59
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Python -> Python3
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2023-04-18 12:45:15 +02:00 |
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e920be4587
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python -> python3
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2023-04-18 12:43:31 +02:00 |
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7a6598f6dd
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Fix oom killer on MacOS
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2023-04-18 12:33:27 +02:00 |
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0db547ab4b
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Fix RSS on mac
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2023-04-18 12:22:04 +02:00 |
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b51679b35e
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Fix zcat
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2023-04-18 11:23:20 +02:00 |
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0325e59ebe
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remove old utils_trust_region
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2023-04-18 11:22:04 +02:00 |
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79c9d91d19
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missing script ccsd
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2023-04-18 11:20:36 +02:00 |
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a2b2c9958a
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Fixed huge_tlb flag on mac
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2023-04-18 10:13:44 +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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Abdallah Ammar
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16a17f021a
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fixed inout problem
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2023-04-16 19:47:00 +02:00 |
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Abdallah Ammar
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e4664975e1
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fixed bug in tc_bi_ortho
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2023-04-15 00:59:22 +02:00 |
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eginer
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3d1c307008
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canged h_p to h
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2023-04-14 10:56:07 +02:00 |
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Abdallah Ammar
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ef34717378
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removed s2 penality
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2023-04-14 02:12:53 +02:00 |
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Abdallah Ammar
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948f839952
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print correctly after diag
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2023-04-13 13:22:04 +02:00 |
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Abdallah Ammar
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b1df3d6d03
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save l/r coef after diag
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2023-04-13 13:03:10 +02:00 |
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AbdAmmar
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31178523fc
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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 23:13:21 +02:00 |
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79a7782681
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-12 22:44:28 +02:00 |
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e3aadcf06c
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last update on davidson S2
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2023-04-12 22:44:14 +02:00 |
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AbdAmmar
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ecfcc42320
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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:36:10 +02:00 |
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Emmanuel Giner
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3f91ed0bc7
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-12 18:50:37 +02:00 |
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5cfff229a1
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fixed bug in S2 for TC davidson
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2023-04-12 18:43:44 +02:00 |
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accf8c28f6
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added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00 |
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AbdAmmar
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1d4df02362
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_bi_ortho.irp.f
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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2023-04-10 20:49:12 +02:00 |
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AbdAmmar
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16955745f4
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fixed conflict after TC S^2 merge
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2023-04-10 20:41:16 +02:00 |
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367abb3d70
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S2 OK in TC
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2023-04-10 19:37:54 +02:00 |
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fbe8c4b60f
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working on S2 for TC: davidson with S2 penalty seems to work
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2023-04-10 17:53:09 +02:00 |
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042159a134
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added h_p in davidson diagonalization hS2
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2023-04-10 16:50:55 +02:00 |
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AbdAmmar
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d67861342a
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-04-10 16:17:45 +02:00 |
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AbdAmmar
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709741668e
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bug fixed in print tc integrals
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2023-04-10 16:17:40 +02:00 |
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f4bcf66b9b
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-10 16:13:04 +02:00 |
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04715abc64
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beginning to work on s2 for TC
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2023-04-10 16:12:32 +02:00 |
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Abdallah Ammar
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2e8ced0eef
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overlap with dgemm
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2023-04-10 16:11:52 +02:00 |
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dee12a7907
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Fix call abort
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2023-04-07 08:03:31 +02:00 |
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AbdAmmar
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5aed62450e
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print tc energy: OK
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2023-04-05 15:59:38 +02:00 |
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AbdAmmar
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ad893e4df4
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TC-orthog problem: ok
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2023-04-03 14:55:02 +02:00 |
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450a80e307
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fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00 |
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AbdAmmar
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8e031bfb46
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tc provide problem solved
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2023-04-01 22:06:32 +02:00 |
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504d46f693
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added print_mos
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2023-04-01 18:41:47 +02:00 |
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AbdAmmar
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26da365110
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
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2023-04-01 13:26:54 +02:00 |
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AbdAmmar
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0b431b5192
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added NEED for dav
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2023-04-01 13:24:48 +02:00 |
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AbdAmmar
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5f174ef833
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-03-31 10:32:13 +02:00 |
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AbdAmmar
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e076975f90
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few modif in save tc-wf for qmcchem
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2023-03-31 10:32:02 +02:00 |
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bcaca2bab1
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-29 15:48:11 +02:00 |
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6d7d7ccfb4
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set the threshold_cycle to 1e-10 by default
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2023-03-29 15:47:59 +02:00 |
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65598f02d3
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00 |
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7e617bee13
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COLLAPSE
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2023-03-28 13:24:28 +02:00 |
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405614c400
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Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-28 13:18:22 +02:00 |
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Abdallah Ammar
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db7384c18e
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few modif for excisted states
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2023-03-28 12:02:28 +02:00 |
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436b881580
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added thresh_cycle
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2023-03-28 11:21:19 +02:00 |
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a2f229370b
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Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00 |
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2ef2e8044d
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added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00 |
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ba447be2e8
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added sort_wf
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2023-03-23 11:12:02 +01:00 |
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c19f486670
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Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00 |
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d3bb04ec8d
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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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e710d26237
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Improve I/O on TC integrals
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2023-03-17 19:23:07 +01:00 |
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29230b175d
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added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00 |
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AbdAmmar
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6370d7fce5
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Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-16 17:19:49 +01:00 |
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db0c198788
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merged with debug-fci-tc
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22fb8c17e2
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fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
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2023-03-16 14:00:21 +01:00 |
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AbdAmmar
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002371f29c
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save left_part for qmcchem correctly
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2023-03-16 09:01:34 +01:00 |
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d1068047e8
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trying to debug some psi_det_generators stuffs in fci_tc_bi
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2023-03-15 14:33:10 +01:00 |
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4e35f9dbf6
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does not work
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2023-03-15 11:55:03 +01:00 |
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Abdallah Ammar
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e2162d282d
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non_sym dress: comb
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2023-03-15 10:23:48 +01:00 |
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eginer
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a284f6f9d8
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00 |
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AbdAmmar
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bea45d618f
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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-03-14 21:27:45 +01:00 |
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Abdallah Ammar
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859f8653de
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tc_scf added var_tc option
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2023-03-14 21:18:19 +01:00 |
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bbaae4f8f5
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Merge pull request #263 from Ydrnan/dev-stable-cc
continuous-integration/drone/push Build is failing
utils_cc, ccsd, ccsd(t) + tests
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2023-03-13 15:26:00 +01:00 |
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fadbddc869
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add ccsd
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2023-03-13 14:08:32 +01:00 |
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f0d9b37678
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provider open shell
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2023-03-13 14:03:54 +01:00 |
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9495d490ba
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fix test cisd
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2023-03-13 10:25:39 +01:00 |
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0682ee18ab
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utils cc
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2023-03-13 09:38:35 +01:00 |
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46d0a7388b
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clean
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2023-03-11 23:40:52 +01:00 |
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0b728d62e7
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update doc
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2023-03-11 23:29:02 +01:00 |
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86974ea2d4
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molecular properties in cipsi
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2023-03-11 22:36:20 +01:00 |
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b16a6c7d53
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add molecular properties
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2023-03-11 22:31:57 +01:00 |
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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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6b3487aa0a
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typo
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2023-03-10 20:19:17 +01:00 |
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457af47323
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add one body transition density matrix
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2023-03-10 20:15:29 +01:00 |
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f5dc20a29f
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tests cisd w frozen core
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2023-03-10 17:46:30 +01:00 |
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1c5db564b2
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cisd conversion Ha eV, (Q) if n_elec >= 4
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2023-03-10 17:34:57 +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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e436e22f2a
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remove Gauss_Prod when expo = 0
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2023-03-04 14:28:29 +01:00 |
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eginer
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3a6a514186
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-04 13:18:36 +01:00 |
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Emmanuel Giner
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c1b2f8c232
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Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
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2023-03-04 13:07:58 +01:00 |
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eginer
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46dfb551a8
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modified the factor two in rdm
continuous-integration/drone/push Build is failing
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2023-03-04 13:07:12 +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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Abdallah Ammar
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6e7ca02ed1
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bi_ort_ints: combined
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2023-03-04 02:31:04 +01:00 |
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Abdallah Ammar
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ec082f641b
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tc_keywords: combined
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2023-03-04 02:24:16 +01:00 |
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Abdallah Ammar
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5b58b062d9
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non_h_ints_mu: combined
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2023-03-04 02:19:15 +01:00 |
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Abdallah Ammar
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10b461f5a2
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tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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67e1477af8
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Merge pull request #252 from QuantumPackage/dev-stable-rdm
continuous-integration/drone/push Build is failing
Only one convention for TWO-rDM and all factors updated for basis_correction
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2023-02-27 22:55:44 +01:00 |
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eginer
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b51d72d5b9
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changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
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2023-02-27 19:00:17 +01:00 |
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8515fcf93f
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updated DOC for correct normalization of two-rdms
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2023-02-27 17:48:42 +01:00 |
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c95f1ee0ac
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changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
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2023-02-27 17:42:44 +01:00 |
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fd63ab1355
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state_av_full_occ_2_rdm_aa_mo work
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2023-02-27 17:33:43 +01:00 |
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eginer
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3ba5d3b540
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factor two introduced in non active only non state average two-rdm, it works with example.irp.f
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2023-02-27 15:45:09 +01:00 |
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eginer
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fe27080069
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beginning to introduce a factor 2 in two-rdm
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2023-02-27 15:27:39 +01:00 |
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b2e43b7995
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minor changes in documentations of mo_bi_orth_bipole
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2023-02-27 11:44:35 +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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274e903d3c
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added spin density
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2023-02-24 21:38:09 +01:00 |
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4f071a59fb
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added tc_spin_density
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2023-02-24 21:25:36 +01:00 |
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ef3a52f54d
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added write_pt_charges.py
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2023-02-23 16:38:40 +01:00 |
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656709b7c1
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added tc spin density
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2023-02-23 16:12:00 +01:00 |
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5aab702257
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removed stupid print in dft_utils_in_r/dm_in_r.irp.f
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2023-02-21 18:20:15 +01:00 |
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eginer
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e68c2cbf4b
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2023-02-19 10:51:22 +01:00 |
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eginer
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342a337b46
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added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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2023-02-19 10:51:07 +01:00 |
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43704f8fc7
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Accelerated 4idx transformation
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2023-02-16 18:34:47 +01:00 |
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edb1b43563
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Updated PT2
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2023-02-16 14:15:15 +01:00 |
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8429ff9f76
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Fix sort
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2023-02-16 11:00:25 +01:00 |
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fc84142b5d
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Fix binom with .99999 and introduce function for 2x2 diag
continuous-integration/drone/push Build is failing
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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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af120b30c5
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-16 10:11:10 +01:00 |
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9755fb812c
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Merge branch 'master' into dev-stable
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2023-02-15 16:42:51 +01:00 |
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e12f13598a
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Fixed HCore guess with spherical MOs
continuous-integration/drone/push Build is failing
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2023-02-15 16:26:33 +01:00 |
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eginer
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69f014bc9c
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added nuclear repulsion in the diagonal TC matrix element bi_ortho
continuous-integration/drone/push Build is failing
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2023-02-14 23:45:15 +01:00 |
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eginer
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8817145e27
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minor modifs
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2023-02-13 20:12:33 +01:00 |
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d84092a29d
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Added utils_trust_region directory
continuous-integration/drone/push Build is failing
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2023-02-08 16:45:04 +01:00 |
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f947412a16
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Minor changes
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2023-02-08 16:41:35 +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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81ca29427a
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Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-02-08 16:33:30 +01:00 |
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eginer
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dc4d794261
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-02-08 15:12:21 +01:00 |
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eginer
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a4544e229a
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Removed useless non biorthonormal three-body integrals
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2023-02-08 15:06:38 +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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e3fa3b717e
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:37:25 +01:00 |
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eginer
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601c27ccd4
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:08:49 +01:00 |
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261ff40044
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added test in fci_tc_bi_ortho
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2023-02-08 14:02:00 +01:00 |
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26bdbf7193
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modified cipsi_tc_bi_ortho/selection.irp.f
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2023-02-08 10:55:03 +01:00 |
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eginer
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b258a2f154
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added fci_tc and cipsi_tc_bi_ortho
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2023-02-07 17:28:11 +01:00 |
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80b66dee79
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added
continuous-integration/drone/push Build is failing
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2023-02-07 17:24:09 +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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00081668f2
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renamed three_body_ints in ortho_three_e_ints
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2023-02-07 16:50:54 +01:00 |
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eginer
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cc16cea1b0
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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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Emmanuel Giner
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2e82f6277c
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Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
continuous-integration/drone/push Build is failing
Dev stable pt charges
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2023-02-07 13:53:38 +01:00 |
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Emmanuel Giner
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dd7f6ad0d3
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Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-02-07 13:46:48 +01:00 |
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eginer
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d6ed501c91
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added a proper test for tc_scf
continuous-integration/drone/push Build is failing
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2023-02-07 13:43:37 +01:00 |
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eginer
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2ec8b1f34c
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added missing bi_ort_ints
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2023-02-07 13:27:19 +01:00 |
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c341718982
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fixed the 10.hf.bats
continuous-integration/drone/push Build is failing
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2023-02-07 13:23:00 +01:00 |
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cf0c8e75ae
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added point charges test
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2023-02-07 13:13:14 +01:00 |
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766fabf1d2
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point charges work
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2023-02-07 12:50:33 +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
continuous-integration/drone/push Build is failing
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2023-02-06 19:26:58 +01:00 |
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ca4cdf56d5
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added non_hermit_dav
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2023-02-06 19:03:22 +01:00 |
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3a68b36515
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added three_body_ints
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2023-02-06 19:02:19 +01:00 |
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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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17d8197a67
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added ao_many_one_e_ints/ bi_ortho_mos/
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2023-02-06 18:17:56 +01:00 |
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6a25c3edc9
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Update zmq module with fortran preprocessor
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2023-02-06 18:02:11 +01:00 |
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5f99e463c7
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gitignore
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2023-02-06 18:00:29 +01:00 |
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d387ee549a
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Fix compilation with gfortran
continuous-integration/drone/push Build is failing
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2022-11-01 10:21:36 +01:00 |
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71693637b6
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Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00 |
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c8109a1f51
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Fixing tests
continuous-integration/drone/push Build is passing
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2022-08-29 15:45:09 +02:00 |
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058cf26ae4
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Update test values
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2022-08-29 15:31:05 +02:00 |
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0a254628e5
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Update test values
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2022-08-29 15:31:05 +02:00 |
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a1ed2282fa
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Adjust tests
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2022-04-13 19:54:14 +02:00 |
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8d304f19e3
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Merge pull request #198 from kossoski/dev
Dev
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2022-04-13 18:47:05 +02:00 |
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3762409767
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Fixed ref values for tests
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2022-04-13 17:58:24 +02:00 |
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8cbabc6494
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Fixed ref values for tests
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2022-04-13 13:40:04 +02:00 |
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kossoski
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62c28db6da
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correction
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2022-04-13 13:32:14 +02:00 |
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kossoski
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69138a2d25
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Hierarchy CI
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2022-04-13 13:25:39 +02:00 |
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52c460367d
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fix error pt2
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2022-04-11 13:55:00 +02:00 |
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e6d0835657
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fix error pt2 from det already in the wf
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2022-04-08 17:21:03 +02:00 |
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bd74e84bb1
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Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
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2022-04-05 16:28:34 +02:00 |
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e3e4036921
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Fix psi_det_size
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2022-04-05 16:15:51 +02:00 |
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511a80e062
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add excitation energies in eV
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2022-03-28 20:08:35 +02:00 |
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1dac2bd9b2
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Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
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2022-03-28 16:43:32 +02:00 |
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1a890a78df
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dsqrt
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2022-03-25 09:32:56 +01:00 |
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e63fa3fdd5
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Fixed tooth_width=0.0
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2022-03-25 09:30:43 +01:00 |
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bda8951042
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remove print
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2022-03-24 16:18:51 +01:00 |
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8a759e6a94
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csf remove do while loops
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2022-03-24 16:14:31 +01:00 |
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22b28fc774
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csf fix segfault
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2022-03-22 10:49:39 +01:00 |
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7da10a66cf
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output print dipole for n_states >= 1 + read_wf true
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2022-03-16 11:42:26 +01:00 |
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44d953b47c
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Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
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2022-03-16 10:26:33 +01:00 |
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cf96b74b52
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Remove debug
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2022-03-16 10:26:18 +01:00 |
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6b0162e229
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dipole moments x,y,z
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2022-03-15 16:25:21 +01:00 |
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199a48c98d
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-03-10 11:41:32 +01:00 |
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27dc0c06ae
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Optimize PT2
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2022-03-10 00:55:23 +01:00 |
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416ff24ff4
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Fixed previous commit
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2022-03-09 10:40:30 +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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0c8f5e5f0b
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Accelerating PT2 again
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2022-03-08 23:43:29 +01:00 |
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6b118362df
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Accelerating PT2 again
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2022-03-08 23:30:13 +01:00 |
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cef2ab8a91
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Accelerated PT2
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2022-03-08 11:24:17 +01:00 |
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3d63d39df8
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Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
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2022-03-07 16:41:35 +01:00 |
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12cbde2289
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-02-23 17:56:29 +01:00 |
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Emmanuel Giner
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173ea9eab1
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minor modifs in print_wf.irp.f
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2022-02-15 11:02:39 +01:00 |
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v1j4y
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c6acad0b0a
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Trying to fix csf.
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2022-02-08 00:01:08 +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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64d80fd273
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Fix CSF
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2022-02-07 11:02:54 +01:00 |
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753399f40c
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Fix CSF
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2022-02-07 10:58:57 +01:00 |
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27ef2ff39f
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Fix Davidson
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2022-02-04 15:01:08 +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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dc42b639af
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Minor changes
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2022-01-28 20:50:10 +01:00 |
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d84e3fa236
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Dressed davidson with CSF
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2022-01-28 20:16:01 +01:00 |
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Emmanuel Giner
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a65902aa33
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fixed bug in Laplacians
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2022-01-25 18:20:03 +01:00 |
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Emmanuel Giner
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188ccf0d06
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removed bug in subroutine of dav_general_mat
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2022-01-20 20:10:50 +01:00 |
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5e7978304d
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Documentation
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2022-01-11 11:25:48 +01:00 |
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bc71a23ffb
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Bug in molden + bug in print
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2022-01-04 12:53:34 +01:00 |
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2a98378fca
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Fix basis bugs when working on trexio
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2021-12-30 14:43:14 +01:00 |
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c6261aa99f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
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2021-12-20 19:12:14 +01:00 |
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Emmanuel Giner
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043543bc15
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merged the threshold_sav
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2021-12-17 18:32:35 +01:00 |
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Emmanuel Giner
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9d0e7c7034
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moved a subroutine from determinant to bitmask
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2021-12-17 18:15:47 +01:00 |
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b2cb796d90
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Removed debug prints
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2021-12-10 18:43:05 +01:00 |
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f2e3a12c05
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Updated constant PT2 selection
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2021-12-10 14:35:28 +01:00 |
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41f9c8ea6b
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Fixed OpenMP bug in selection (slave_large)
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2021-12-08 01:47:18 +01:00 |
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dc43924aa6
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Cleaning
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2021-12-07 22:53:28 +01:00 |
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13eee57e67
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Update for TREXIOv2
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2021-12-07 19:30:32 +01:00 |
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3b3f7a7de9
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Added truncate_wf
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2021-12-05 22:45:50 +01:00 |
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fc7c8313e3
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Fixed bug in det-csf provider
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2021-12-03 15:30:31 +01:00 |
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bd6ccc6b92
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Added psi_csf_coef
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2021-12-03 14:49:17 +01:00 |
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FiletoRodriguez
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8c52190648
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added src/tools/save_natorb_no_ref.irp.f
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2021-11-30 15:35:19 +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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3d3751fc78
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-11-29 10:06:43 +01:00 |
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ba51208ac2
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Merge pull request #179 from Ydrnan/master
OpenMP nested
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2021-11-29 10:06:07 +01:00 |
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691d8957dc
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Changed ci_threshold into save_threshold
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2021-11-26 12:50:26 +01:00 |
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fbfcc98f41
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Added save_wavefunction_truncated(ci_threshold)
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2021-11-25 14:46:20 +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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991c198220
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davidson with IRPF90 flags for multiple levels omp
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2021-11-19 22:53:05 +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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62cb153126
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cleaner test version
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2021-11-19 12:01:37 +01:00 |
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d997b807e4
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update errror message
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2021-11-19 11:06:26 +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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243315ae7c
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TEST, file has to be removed after
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2021-11-18 14:55:17 +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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14d69c1cdd
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Merge branch 'master' into dev
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2021-11-18 09:06:00 +01:00 |
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d6542e62a3
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Fix floating-point exception
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2021-11-17 09:02:26 +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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FiletoRodriguez
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5b67fbd810
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-11-09 15:48:58 +01:00 |
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FiletoRodriguez
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af169a4e3c
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Added grad_rho
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2021-11-09 15:48:49 +01:00 |
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Emmanuel Giner
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bb5becf120
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removed stupid assert
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2021-11-05 15:17:39 +01:00 |
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Emmanuel Giner
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18bb5ee917
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added davidson for diagonal dress
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2021-10-29 11:44:37 +02:00 |
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Emmanuel Giner
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b195699050
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added H_matrix_diag_all_dets
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2021-10-28 15:19:45 +02:00 |
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Emmanuel Giner
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fccd7e2d1a
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reput the sort.irp.f
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2021-10-26 20:49:48 +02:00 |
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Emmanuel Giner
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1f0c48023d
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dav_double_dress_ext_rout.irp.f
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2021-10-26 19:11:04 +02:00 |
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Emmanuel Giner
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699f655b89
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added int grad
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2021-10-25 10:35:22 +02:00 |
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Fileto Rodriguez
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416cd45d7a
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added mu of r grad_rho
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2021-10-22 12:18:01 +02:00 |
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Emmanuel Giner
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8a7d6444ab
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removed some stuffs to clean the CIPSI module
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2021-10-18 08:56:25 +02:00 |
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fa4cb043ee
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-10-12 16:01:27 +02:00 |
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b5da98c415
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Add ao_first_of_shell for trexio
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2021-10-12 16:01:16 +02:00 |
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Emmanuel Giner
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2125cd69ab
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added mu(rsc)
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2021-10-07 23:05:43 +02:00 |
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Emmanuel Giner
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0c7c8513b1
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added the possibility to have a mu(r) in the functionals
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2021-10-07 17:37:24 +02:00 |
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Emmanuel Giner
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1d53e6fda2
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added the possibility to introduce a threshold for saving the wave function in cis.irp.f
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2021-09-28 11:53:34 +02:00 |
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Emmanuel Giner
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9fd26ca1c8
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added dav_dressed_ext_rout.irp.f
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2021-09-28 00:30:10 +02:00 |
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Emmanuel Giner
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91937d5346
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removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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2021-09-22 17:39:06 +02:00 |
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Emmanuel Giner
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ad420470ac
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Merge pull request #173 from QuantumPackage/dev
Dev
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2021-09-22 16:37:50 +02:00 |
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Emmanuel Giner
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eaa0764f55
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added one_e_dm_ao
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2021-09-20 14:04:09 +02:00 |
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Emmanuel Giner
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cbb8d4aa6d
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added the possibility to have a pure active space interaction
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2021-09-13 14:38:00 +02:00 |
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e578d642c8
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Comments
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2021-07-31 16:22:33 +02:00 |
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d90eb54b24
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-07-28 17:51:40 +02:00 |
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f7181971aa
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Fixed wrong plugin location
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2021-07-28 17:51:28 +02:00 |
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vijay gopal chilkuri
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9875c8ce11
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Fix for Floating-point exceptio during the calculation of Ncsf
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2021-07-28 07:44:08 +02:00 |
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Emmanuel Giner
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2541f1c38f
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-07-22 23:29:53 +02:00 |
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Emmanuel Giner
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4342169da8
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added no_ov_natorb
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2021-07-22 23:29:13 +02:00 |
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36f628c45c
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Fix FPE in pseudo
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2021-07-07 18:47:28 +02:00 |
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ea92daeb45
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Fix pseudos NaN
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2021-07-06 15:02:47 +02:00 |
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Emmanuel Giner
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40bf8bd6dd
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added some documentation in the README.rst for dav_general_mat
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2021-07-02 18:12:37 +02:00 |
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Emmanuel Giner
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ff87f67cb7
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changed the test routines in dav_general_mat
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2021-07-02 16:48:20 +02:00 |
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Emmanuel Giner
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9cdb127e33
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added dav_general_mat to src
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2021-07-02 16:18:13 +02:00 |
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Emmanuel Giner
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233fa3e9bc
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added fcidump_pyscf.irp.f
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2021-07-01 16:14:58 +02:00 |
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Emmanuel Giner
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e7042e65c7
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added old version of no_vvvv which works
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2021-07-01 11:25:51 +02:00 |
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Emmanuel Giner
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26177b12ca
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fixed bug in give_explicit_poly_and_gaussian
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2021-06-28 11:52:06 +02:00 |
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Emmanuel Giner
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3c4f14c5b7
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Merge pull request #167 from QuantumPackage/dev
Dev
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2021-06-28 11:24:21 +02:00 |
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Emmanuel Giner
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8131c1b990
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Merge pull request #166 from QuantumPackage/master
merge alors
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2021-06-25 14:20:09 +02:00 |
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6d4e7dd714
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-25 00:12:13 +02:00 |
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b3c2f3c204
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Basis in qp_convert_output_to_ezfio
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2021-06-25 00:11:57 +02:00 |
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369090995b
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Reactivated banned excitations
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2021-06-20 00:00:09 +02:00 |
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50111861f2
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Merge branch 'master' into dev
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2021-06-19 00:36:08 +02:00 |
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a234e194ed
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Fixed bug introduced by 0bf0513fb1
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2021-06-19 00:35:52 +02:00 |
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64003ba07d
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Fixed bug introduced by 0bf0513fb1
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2021-06-19 00:35:07 +02:00 |
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Emmanuel Giner
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a5bb1b4166
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-06-18 15:17:10 +02:00 |
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Emmanuel Giner
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181636e8a5
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added some gradients of mos transposed
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2021-06-18 15:16:59 +02:00 |
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abdd4c7dbd
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Protection of writes in openmp
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2021-06-18 12:48:07 +02:00 |
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b1806d517d
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Deactivated banned excitations
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2021-06-18 12:47:27 +02:00 |
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66baf49ca6
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Davidson without diagonal option
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2021-06-18 12:45:41 +02:00 |
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2ef1e128e1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-16 12:31:34 +02:00 |
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4ee8ec68b0
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-16 12:21:30 +02:00 |
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5577334c17
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Fix C99
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2021-06-16 12:21:27 +02:00 |
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3a71cf0dc6
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CSF-based davidson as an option0
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2021-06-16 09:49:53 +02:00 |
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b636fbfee9
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Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
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2021-06-11 16:31:05 +02:00 |
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Emmanuel Giner
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b75ee98597
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added other transposed gradients of AOs
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2021-06-11 16:19:32 +02:00 |
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0bf0513fb1
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Added VERSION file
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2021-06-11 14:18:23 +02:00 |
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c2bb6e92f0
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Protected internal writes
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2021-06-07 16:15:35 +02:00 |
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220b2fad30
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Merge branch 'master' into dev
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2021-06-07 16:03:21 +02:00 |
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54b01efc23
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Removed do_csf : Bug
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2021-06-07 16:02:42 +02:00 |
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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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63d407e4d2
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Normalization in basis
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2021-06-01 19:46:15 +02:00 |
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e7ed682058
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Added normalization factors for basis
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2021-06-01 17:09:59 +02:00 |
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65e124380a
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Fix bug with non-continuous active MOs and deleted
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2021-06-01 11:33:39 +02:00 |
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e751901fa8
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Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)
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2021-06-01 10:35:33 +02:00 |
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0ad8058aea
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-01 10:27:38 +02:00 |
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17177519a2
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Merge pull request #161 from v1j4y/fix_ncsf
Remove debug print.
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2021-06-01 09:54:00 +02:00 |
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vijay gopal chilkuri
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d584862f09
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Remove debug print.
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2021-06-01 10:05:18 +05:30 |
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0bdfef3947
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Merge pull request #160 from v1j4y/fix_ncsf
Fixed and verfied bug in n_CSF for Benzene singlet. #158
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2021-06-01 02:25:02 +02:00 |
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vijay gopal chilkuri
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d174a1f7cc
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Fixed and verfied bug in n_CSF for Benzene singlet. #158
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2021-05-31 23:45:05 +05:30 |
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bb4ff7fbce
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2021-05-31 19:03:15 +02:00 |
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00dfa11f4f
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Removed OMP in sorting
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2021-05-31 19:02:25 +02:00 |
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3d03161a78
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Merge branch 'dev' into fix_ncsf
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2021-05-31 13:22:28 +02:00 |
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d45f6091da
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Sorting compatible with old IPP
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2021-05-31 12:16:00 +02:00 |
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3837dea58c
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Improving sort
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2021-05-31 11:47:34 +02:00 |
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2c3a25e20a
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Cleaned sorting
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2021-05-31 10:45:37 +02:00 |
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c4a91c78c9
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Fix gfortrab compilation
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2021-05-31 08:28:00 +02:00 |
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32e2afca90
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Using Intel IPP for sorting
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2021-05-31 01:49:34 +02:00 |
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vijay gopal chilkuri
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94a069c2d5
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Simplified calculation of n_CSF. #158
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2021-05-26 20:11:39 +05:30 |
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e7dd374ab9
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Removed omp_set_nested
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2021-05-24 21:55:14 +02:00 |
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1685e41258
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Added basis module for easy export
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2021-05-21 18:26:50 +02:00 |
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68b33e4b35
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Changed Symmetry into Angmom in OCaml
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2021-05-21 16:42:48 +02:00 |
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3ceea5e8b2
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Comment in 2rdm
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2021-05-20 18:19:44 +02:00 |
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Emmanuel Giner
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95d470ea52
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added extra becke grid
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2021-05-19 16:12:41 +02:00 |
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Emmanuel Giner
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06e97356d3
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added additional grid
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2021-05-19 15:23:06 +02:00 |
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b77b4e9610
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Merge branch 'master' into dev
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2021-05-17 15:08:58 +02:00 |
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f543d386a9
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Fix minor bug in multi-state PT2
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2021-05-17 15:08:44 +02:00 |
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c226ffd9df
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forgot file
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2021-05-16 11:24:05 +02:00 |
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7fa1527a3d
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Move restore_symm keyword
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2021-05-16 01:32:55 +02:00 |
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Emmanuel Giner
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96b9884017
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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a9d23e88f8
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Add providers for trexio
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2021-05-06 13:34:16 +02:00 |
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cfd41fc13d
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Modify exc degree in cipsi
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2021-04-29 14:43:02 +02:00 |
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8da63eeb7d
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Removed dependency to cblas
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2021-04-28 00:25:50 +02:00 |
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83f2f996d1
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Merge branch 'master' into dev
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2021-04-27 19:13:35 +02:00 |
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ae5c8e381b
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Deactivated CSF in Davidson: bug in n_CSF
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2021-04-27 19:13:22 +02:00 |
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4eb2ce9f7f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-27 16:43:39 +02:00 |
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dd8ff9854a
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Removed debug print
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2021-04-27 00:37:09 +02:00 |
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