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7ecc086cac
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Introduce hij_cache in PT2
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2024-06-12 14:59:26 +02:00 |
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90c3db3103
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Accelerated cache
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2024-06-11 14:38:50 +02:00 |
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82654efdf9
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Optimized get_integrals
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2024-06-11 13:06:32 +02:00 |
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a4516fb8f9
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Accelerated cache-map access
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2024-06-11 12:12:14 +02:00 |
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47b8070339
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Cache map in integer*4
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2024-06-11 11:53:11 +02:00 |
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10fb3a0636
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Introducing dgemm and dgemv to get integrals
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2024-06-10 18:23:45 +02:00 |
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bd534589e1
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Building mo cache from cholesky
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2024-06-10 17:36:14 +02:00 |
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7e1ed69eef
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Starting Cholesky transition
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2024-06-07 18:03:51 +02:00 |
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ca98a6b529
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Fixed previous commit
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2024-06-07 16:46:25 +02:00 |
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b080a7a5e9
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Clean Cholesky MO
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2024-06-07 16:34:14 +02:00 |
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1b8e680c59
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Merge branch 'dev-stable' into cholesky
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2024-06-07 16:11:20 +02:00 |
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e55390c70c
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Type error in cholesky
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2024-06-07 16:11:10 +02:00 |
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f58df5e816
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Added do_mo_cholesky
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2024-06-07 16:09:53 +02:00 |
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af8973770e
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Typo in mmap
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2024-06-07 14:39:34 +02:00 |
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6ae162b6c9
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Disk-based cholesky OK
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2024-06-07 14:33:13 +02:00 |
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38aa8ef547
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Update ccsd_space_orb_sub.irp.f
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2024-06-06 16:36:45 +02:00 |
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2241096a64
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Trying to improve mmap performance
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2024-06-06 13:53:30 +02:00 |
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36a2f0b46f
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Fixed cholesky
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2024-06-05 03:16:55 +02:00 |
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19286bede4
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Initialization
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2024-06-05 02:51:12 +02:00 |
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b9f041e5e5
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More I/O in Cholesky
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2024-06-05 02:28:06 +02:00 |
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c95a0b2d87
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Disk-based cholesky
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2024-06-04 19:10:29 +02:00 |
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2a9b8c56a1
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omp_lib was a bad idea...
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2024-06-04 11:32:56 +02:00 |
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5c97da45c5
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-06-04 11:24:39 +02:00 |
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c1ca673a6f
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Added omp_lib.F file
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2024-06-04 11:24:25 +02:00 |
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eginer
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1b48f30c27
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merged
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2024-06-02 19:18:19 +02:00 |
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ff59e9efcc
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added print in src/ao_two_e_ints/cholesky.irp.f
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2024-06-02 19:16:56 +02:00 |
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38d386d36c
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Debug cholesky
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2024-06-02 19:03:05 +02:00 |
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b743201efe
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Use integer*8 in cholesky
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2024-05-31 21:46:04 +02:00 |
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0a3d462510
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Clean up openmp in cholesky
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2024-05-31 20:30:48 +02:00 |
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0dca6cfde4
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block size in cholesky
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2024-05-31 20:20:04 +02:00 |
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b773a361b2
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fixed uninitialized variable in cholesky'
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2024-05-31 20:07:29 +02:00 |
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ed8cfdc599
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Added print of the error bar in (T)
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2024-05-27 12:58:07 +02:00 |
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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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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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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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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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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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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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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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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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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 |
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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 |
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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
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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 |
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eginer
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ac805f9f01
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added some reference numbers in the example_casscf_multistate.sh
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2024-02-18 15:25:38 +01:00 |
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eginer
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fa877df399
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added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
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2024-02-18 15:12:39 +01:00 |
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22c99a0484
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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 |
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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
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added transition two rdm
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2024-02-10 12:48:29 +01:00 |
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5b5df61960
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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
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Fix bug in complex svd
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2024-01-26 13:19:21 +01:00 |
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AbdAmmar
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8018440410
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OPENMP & DGEMM in pseudo_inv
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2024-01-25 22:13:13 +01:00 |
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AbdAmmar
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3cab869c2d
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optim in 1e-Jastrow
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2024-01-25 22:12:26 +01:00 |
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AbdAmmar
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e163f94aeb
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Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
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2024-01-16 19:19:41 +01:00 |
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AbdAmmar
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fbcd70db2c
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hamiltonian -> jastrow
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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
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2024-01-15 12:02:38 +01:00 |
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bc042cefa2
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Fixed previous commit
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2024-01-10 11:14:49 +01:00 |
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f5bacaa999
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Added generate_cas_space and cas_complete
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2024-01-10 11:09:17 +01:00 |
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AbdAmmar
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368450f72b
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few modif in tc-scf
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2023-12-23 12:32:02 +01:00 |
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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
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2023-12-05 17:19:47 +01:00 |
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b25489e14c
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Fix modifying determinants before mo_label exists
continuous-integration/drone/push Build is failing
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2023-11-27 14:25:05 +01:00 |
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eginer
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a25c71f881
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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 |
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eginer
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6e8b1e5d0c
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added density matrix nstates on AO basis
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2023-11-17 14:56:25 +01:00 |
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d4d4393956
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cas_ful -> cas_full
continuous-integration/drone/push Build is failing
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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
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2023-11-07 11:50:41 +01:00 |
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c41737b494
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Fixing compilation
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2023-11-07 11:12:10 +01:00 |
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22ed2e8baf
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Fixed configure problem
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2023-11-07 10:40:56 +01:00 |
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b95c8142a5
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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
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remove non standard characters
continuous-integration/drone/push Build is failing
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2023-10-30 11:43:03 +01:00 |
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Abdallah Ammar
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9fc4b6d63b
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v0 of tc-dRPA
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2023-10-28 21:53:04 +02:00 |
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eginer
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3f38c0a9da
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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 |
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eginer
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c895000b45
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beginning to tests mu(r)
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2023-10-25 19:29:11 +02:00 |
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