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09d9a814d2
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Added stop in (T)
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2024-05-27 11:38:57 +02:00 |
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eginer
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4d18a0124e
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changed the default in mu_of_r_potential
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2024-05-27 10:23:47 +02:00 |
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eginer
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1e886ac128
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implemented the f_hf_sparse for open systems in basis set correction
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2024-05-27 10:21:29 +02:00 |
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eginer
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70745cbeaa
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added sparse cholesky mu_of_r
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2024-05-23 14:45:33 +02:00 |
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eginer
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49a96d4400
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added f_hf_cholesky without big storage in memory
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2024-05-23 10:17:31 +02:00 |
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eginer
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70f8019960
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removed stupid print in tc_keywords/EZFIO.cfg
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2024-05-23 10:02:46 +02:00 |
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AbdAmmar
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29da3b6542
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bypass one_e_tr_dm_mo for large mo_num & n_states
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2024-05-23 00:45:56 +02:00 |
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eginer
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723ab06fe3
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-21 12:27:40 +02:00 |
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Emmanuel Giner
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a6824a4fe8
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Merge pull request #336 from QuantumPackage/dev-stable
Dev stable
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2024-05-21 12:02:42 +02:00 |
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eginer
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ce042fbd78
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basis set correction with cholesky works for hf
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2024-05-21 12:01:28 +02:00 |
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eginer
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c6a6163944
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added f_hf with cholesky by default
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2024-05-16 18:03:55 +02:00 |
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eginer
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8eea5d7f7f
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fixed a bug in cholesk_ao_transp
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2024-05-15 15:41:35 +02:00 |
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eginer
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a38bf00975
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updated default keywords in tc_keywords and ao_twoe_e_ints
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2024-05-08 17:26:48 +02:00 |
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eginer
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22241d5b33
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-07 21:07:33 +02:00 |
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AbdAmmar
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a2f03ffe94
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Merge branch 'dev-stable' into dev-stable
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2024-05-07 01:59:26 +02:00 |
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Abdallah Ammar
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2a8b9e544b
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working on aos debug
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2024-05-07 01:56:14 +02:00 |
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eginer
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109a956f0d
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does not compile but working on it
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2024-05-06 18:30:05 +02:00 |
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eginer
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76732ff299
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merge with Abdallah
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2024-05-06 17:34:40 +02:00 |
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a1eb62f66d
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Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
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2024-05-06 17:32:37 +02:00 |
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eginer
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96f2312bec
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-03 16:24:22 +02:00 |
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eginer
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13785b267c
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fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f
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2024-05-03 11:34:30 +02:00 |
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944c41b101
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-05-02 16:22:43 +02:00 |
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1c2b737586
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Fixed Warning with nproc
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2024-05-02 16:05:13 +02:00 |
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Abdallah Ammar
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c50018e8bd
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TC SPRING CLEANING: BEGINNING
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2024-05-01 20:25:01 +02:00 |
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AbdAmmar
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88e0b5fc74
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Merge branch 'dev-stable' into dev-stable
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2024-05-01 18:54:03 +02:00 |
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Abdallah Ammar
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2c899e6dd7
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few modif in grids
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2024-04-20 12:39:39 +02:00 |
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cf479a80af
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Avoid divergence in (T)
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2024-04-17 18:06:53 +02:00 |
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e35e65ea2c
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Abs in CCSD
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2024-04-17 11:40:00 +02:00 |
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4fe07d97b0
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Added MP2 program
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2024-04-09 12:41:53 +02:00 |
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AbdAmmar
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1a36d974b0
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saving lcpq-ampere
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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d872d60e70
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saving olympe2 modif
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2024-04-07 00:29:40 +02:00 |
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88cffcb269
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Force MOs to be on axes. Nice for atoms
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2024-04-05 17:51:48 +02:00 |
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8e0a9be9ad
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Add metadata to TREXIO
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2024-04-05 14:25:45 +02:00 |
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6848470850
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Fix underflow in EZFIO
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2024-04-05 14:25:32 +02:00 |
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3d5788d370
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-04-03 16:59:31 +02:00 |
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b22c835ec8
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Add nthreads_pt2 to (T)
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2024-04-03 16:59:15 +02:00 |
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4190aee606
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-04-03 15:34:16 +02:00 |
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d93b529b36
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Improve (T)
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2024-04-03 11:49:55 +02:00 |
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a209b1b8cb
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Merge branch 'master' into dev-stable
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2024-04-02 17:43:53 +02:00 |
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4e692558a6
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Changed total memory to resident memory in check
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2024-04-02 17:41:19 +02:00 |
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7a3379a43e
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bugfix davidson recontraction + update
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2024-03-27 16:56:05 +01:00 |
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a4db5a87e0
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-27 14:18:55 +01:00 |
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868988b446
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Restored PT2 print
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2024-03-27 14:18:23 +01:00 |
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57657cb163
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bugfix large N_det
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2024-03-26 15:22:20 +01:00 |
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54d836f029
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state following
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2024-03-26 11:31:04 +01:00 |
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eginer
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8e6894b7bd
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-22 14:57:04 +01:00 |
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eginer
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9d3743e530
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added some providers and the first tutorial for plugins
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2024-03-22 14:56:39 +01:00 |
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df9299c661
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Updated documentation
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2024-03-20 16:06:44 +01:00 |
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f3a3c3ee63
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Merge branch 'master' into dev-stable
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2024-03-20 15:03:37 +01:00 |
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7aff1a33a9
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Fixed nested parallelism in cholesky
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2024-03-20 09:20:21 +01:00 |
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1839809432
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Introduced all_shells_closed
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2024-03-20 09:20:11 +01:00 |
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Kevin Gasperich
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65d7ca1aa2
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Merge branch 'master' into ormas-clean
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2024-03-19 11:08:38 -05:00 |
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eginer
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a56488e3a8
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fci_tc_bi_ortho works for multi state ninja
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2024-03-12 18:23:09 +01:00 |
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eginer
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28912ce5ca
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:38:38 +01:00 |
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0618372b29
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Commented out select_singles in TC
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2024-03-12 17:38:30 +01:00 |
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eginer
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e059c9b734
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:32:46 +01:00 |
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37588e5207
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Add NEED in generators_full_tc
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2024-03-12 17:32:38 +01:00 |
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eginer
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b088a78fef
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:32:05 +01:00 |
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6b7f2411b1
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Add NEED in cipsi_utils
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2024-03-12 17:31:49 +01:00 |
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eginer
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fee83210a7
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:29:44 +01:00 |
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f816773102
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Refactor CIPSI / TC-CIPSI
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2024-03-12 17:27:43 +01:00 |
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9a15fecd6a
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Merging CIPSI and TC-CIPSI
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2024-03-12 16:42:08 +01:00 |
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0ef067337d
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Introducing cipsi_utils for CIPSI and TC-CIPSI
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2024-03-12 16:37:52 +01:00 |
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eginer
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6e35f8f8f8
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fixed n_states > 1 for TC
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2024-03-12 15:30:52 +01:00 |
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AbdAmmar
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c3c7c69853
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-03-11 10:22:07 +01:00 |
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AbdAmmar
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d405aea957
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few mom opt
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2024-03-11 10:21:59 +01:00 |
|
Abdallah Ammar
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0c2f912497
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-03-07 07:35:03 +01:00 |
|
Abdallah Ammar
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eaab1b8064
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few modif for HHG
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2024-03-07 07:34:59 +01:00 |
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eginer
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89aaf30460
|
removed stupid print in fci
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2024-03-05 19:18:04 +01:00 |
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00770d6c95
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-05 15:54:13 +01:00 |
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590463063f
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Adapted trexio file for full path
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2024-03-05 15:37:09 +01:00 |
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eginer
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099645e3fb
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-29 18:44:51 +01:00 |
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eginer
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36bae4971d
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added some j for plotting
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2024-02-29 18:44:40 +01:00 |
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e9463ae681
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2024-02-28 15:46:48 +01:00 |
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30096e07ea
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Merging TC with cipsi
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2024-02-28 15:02:39 +01:00 |
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ce43b16fc0
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Fixed bug in PT2 with fast stochastic convergence
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2024-02-28 14:46:23 +01:00 |
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eginer
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1fc6b914f3
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-26 15:33:47 +01:00 |
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eginer
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b9932c0e77
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added swaping between Left/Right MOs when large angles
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2024-02-26 15:33:36 +01:00 |
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3319d78816
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-02-23 13:18:31 +01:00 |
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ad1fd55fe9
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Add mo_symmetry
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2024-02-23 13:08:02 +01:00 |
|
eginer
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ac805f9f01
|
added some reference numbers in the example_casscf_multistate.sh
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2024-02-18 15:25:38 +01:00 |
|
eginer
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fa877df399
|
added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
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2024-02-18 15:12:39 +01:00 |
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eginer
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22c99a0484
|
done some cleaning in the casscf and added a detailed example of Multi state CASSCF
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2024-02-15 19:32:15 +01:00 |
|
eginer
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c58bf2aa8f
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-15 18:05:50 +01:00 |
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eginer
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fbb946d8f4
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removed the systematic save of MOs in casscf
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2024-02-15 16:46:05 +01:00 |
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d619c621fc
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DGEMM in pseudo-inverse
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2024-02-12 18:21:59 +01:00 |
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1b9a75f488
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Fixed pseudo-inverse (extrapolations)
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2024-02-12 18:19:05 +01:00 |
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eginer
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419ed79c49
|
added transition two rdm
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2024-02-10 12:48:29 +01:00 |
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5b5df61960
|
Fixed linear algebra
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2024-02-08 14:13:10 +01:00 |
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56b57eb2e1
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Merge branch 'master' into dev-stable
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2024-02-08 08:51:45 +01:00 |
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c89946b847
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2024-02-08 08:50:20 +01:00 |
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b5b0cdb27a
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README.md
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2024-02-08 08:50:14 +01:00 |
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6269cb6516
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-01-30 19:52:35 +01:00 |
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AbdAmmar
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cc334b34b7
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opt in 1e-Jast & fixed bug in pseudo_inv
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2024-01-26 19:50:18 +01:00 |
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c0a4b7890e
|
Fix bug in complex svd
|
2024-01-26 13:19:21 +01:00 |
|
AbdAmmar
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8018440410
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OPENMP & DGEMM in pseudo_inv
|
2024-01-25 22:13:13 +01:00 |
|
AbdAmmar
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3cab869c2d
|
optim in 1e-Jastrow
|
2024-01-25 22:12:26 +01:00 |
|
AbdAmmar
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e163f94aeb
|
Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
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2024-01-16 19:19:41 +01:00 |
|
AbdAmmar
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fbcd70db2c
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hamiltonian -> jastrow
|
2024-01-15 19:02:05 +01:00 |
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AbdAmmar
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ef60141fbf
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new keywords for Jastrow
|
2024-01-15 12:02:38 +01:00 |
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bc042cefa2
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Fixed previous commit
|
2024-01-10 11:14:49 +01:00 |
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f5bacaa999
|
Added generate_cas_space and cas_complete
|
2024-01-10 11:09:17 +01:00 |
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AbdAmmar
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368450f72b
|
few modif in tc-scf
|
2023-12-23 12:32:02 +01:00 |
|
AbdAmmar
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a6c26a75e9
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Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
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2023-12-23 09:26:29 +01:00 |
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Abdallah Ammar
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6235c2015d
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added non-sym diag for tc-rpa
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2023-12-22 20:15:58 +01:00 |
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4f296efb66
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Fixed qp_export_as_tgz
|
2023-12-05 17:19:47 +01:00 |
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b25489e14c
|
Fix modifying determinants before mo_label exists
|
2023-11-27 14:25:05 +01:00 |
|
eginer
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a25c71f881
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-11-17 14:56:31 +01:00 |
|
eginer
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6e8b1e5d0c
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added density matrix nstates on AO basis
|
2023-11-17 14:56:25 +01:00 |
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d4d4393956
|
cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00 |
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7690a8d654
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Fix bug in casscf
|
2023-11-07 11:50:41 +01:00 |
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c41737b494
|
Fixing compilation
|
2023-11-07 11:12:10 +01:00 |
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22ed2e8baf
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Fixed configure problem
|
2023-11-07 10:40:56 +01:00 |
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b95c8142a5
|
Moved many modules in plugins/local for quicker installation
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2023-11-07 10:27:34 +01:00 |
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8ceb5734aa
|
remove non standard characters
|
2023-10-30 11:43:03 +01:00 |
|
Abdallah Ammar
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9fc4b6d63b
|
v0 of tc-dRPA
|
2023-10-28 21:53:04 +02:00 |
|
eginer
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3f38c0a9da
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-25 19:29:20 +02:00 |
|
eginer
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c895000b45
|
beginning to tests mu(r)
|
2023-10-25 19:29:11 +02:00 |
|
eginer
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88010afecd
|
added jastrow mu(r) which seems to work
|
2023-10-25 15:11:34 +02:00 |
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6b4b7afbe4
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Merge branch 'macos' into dev-stable
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2023-10-23 15:30:35 +02:00 |
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3fe01fe503
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-19 17:51:27 +02:00 |
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06b8370e42
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Update irpf90
|
2023-10-19 17:51:17 +02:00 |
|
Abdallah Ammar
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f437a84adb
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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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2023-10-18 23:53:50 +02:00 |
|
Abdallah Ammar
|
1b7463b86b
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fixed sgn error in jast_deriv
|
2023-10-18 23:53:47 +02:00 |
|
AbdAmmar
|
edecd3487d
|
Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-10-18 23:53:01 +02:00 |
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436e552cf8
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Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
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2023-10-18 09:09:49 +02:00 |
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7369b1488b
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-18 09:08:57 +02:00 |
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a3db8bb242
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Fix ezfio save
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2023-10-18 09:08:37 +02:00 |
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50800f41c3
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Fixing tests
|
2023-10-18 00:13:10 +02:00 |
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16565bbda4
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Fixing tests
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2023-10-17 23:35:14 +02:00 |
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d4d42f2851
|
Fixing tests
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2023-10-17 17:52:43 +02:00 |
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14d5268d1b
|
Fixing compilation
|
2023-10-16 16:37:08 +02:00 |
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ad498b073e
|
Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00 |
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8b34372baa
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Merged erf modules, and moved mu_erf into hamiltonian module
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2023-10-16 16:18:58 +02:00 |
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676d5c3a73
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Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00 |
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4257185f12
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-13 15:10:55 +02:00 |
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a4a799837b
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Fix natorb with numerical integrals of Jastrow
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2023-10-13 15:10:51 +02:00 |
|
eginer
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8a02620908
|
minor modif
|
2023-10-12 16:15:17 +02:00 |
|
eginer
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a64d02ab42
|
trying to work on natorb
|
2023-10-11 15:45:51 +02:00 |
|
eginer
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413327188e
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-11 14:06:57 +02:00 |
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bce700526d
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Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00 |
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999839b839
|
Fixed reversed order in print of extrapolation
|
2023-10-11 09:42:10 +02:00 |
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eginer
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d9b2298d9a
|
improved casscf and added README.rst
|
2023-10-06 15:36:38 +02:00 |
|
eginer
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1739ec4f4a
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added some mcscf fock printing
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2023-10-06 14:50:17 +02:00 |
|
eginer
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2b62bfc999
|
working on casscf_cipsi
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2023-10-06 11:28:20 +02:00 |
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eginer
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dbd0f16307
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-03 20:04:58 +02:00 |
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eginer
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541d7f5ff9
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added attachment orbitals
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2023-10-03 20:04:34 +02:00 |
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8806aee2bd
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Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00 |
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6ad2dd668f
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Less memory with QMCkl Jastrow
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2023-09-27 11:21:47 +02:00 |
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145e18f394
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Fixed openmp bug
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2023-09-26 18:39:13 +02:00 |
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