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869b2b5ac1
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-10-05 00:03:26 +02:00 |
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b3930d977a
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Improvements to read cholesky integrals from a trexio file
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2024-10-04 21:52:05 +02:00 |
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a894986631
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abort if cc_update_method is unknown
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2024-09-28 12:01:53 +02:00 |
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14a970a819
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fix ccsd allocation by properly doing the i32 to i64 conversion
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2024-09-28 12:00:25 +02:00 |
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13ae95fac5
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Less prints in truncate_wf
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2024-09-27 16:25:10 +02:00 |
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44bfee0c6b
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Restored print_energy
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2024-09-27 16:14:45 +02:00 |
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682c408ae9
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Set restore_symmetry and nullify to 10^-15
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2024-09-27 16:07:25 +02:00 |
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cd65662fe2
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Fix 1 -> 1.d0 in CCSD DIIS
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2024-09-27 15:39:01 +02:00 |
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efcd7420ba
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Precision in HF energy
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2024-09-27 15:38:14 +02:00 |
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4f8e5e76bb
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-09-27 14:38:13 +02:00 |
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0570465788
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Improve precision in ref_bitmask_energy
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2024-09-27 14:37:54 +02:00 |
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7683786d11
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Add --args to gdb when -p gdb is used
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2024-09-27 14:15:48 +02:00 |
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Yann Damour
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cc4944ce48
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Merge pull request #348 from QuantumPackage/Ydrnan-patch-1
Typo qpsh.rst
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2024-09-27 13:13:04 +02:00 |
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Yann Damour
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fead36245c
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Typo qpsh.rst
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2024-09-27 10:06:26 +02:00 |
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775cfa66d7
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Set default of distributed_davidson to false
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2024-09-26 19:27:44 +02:00 |
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05ae2f2405
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Improve mmap in davidson
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2024-09-26 19:26:16 +02:00 |
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0b3b62aec8
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Can't improve davidsion with storage
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2024-09-26 19:02:59 +02:00 |
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db29e0048a
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Working on compute_singles
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2024-09-26 16:21:04 +02:00 |
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4c4c65581a
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Improve mmap interface
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2024-09-25 11:11:55 +02:00 |
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360ac7b128
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Merge pull request #347 from antoine-marie/overlap
add maximum overlap method in hartree fock
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2024-09-20 16:09:11 +02:00 |
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Antoine Marie
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e9c900fe00
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add dgemm in max overlap
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2024-09-19 16:20:54 +02:00 |
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fed372d523
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Fix GPU interface
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2024-09-18 17:04:47 +02:00 |
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d8192df0ca
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Add rm -f in uninstall plugin
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2024-09-18 16:44:33 +02:00 |
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Antoine Marie
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b68fe9feb2
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add maximum overlap method in hartree fock
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2024-09-18 09:43:11 +02:00 |
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df01997603
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Add possibility to use spherical trexio files
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2024-09-13 13:37:47 +02:00 |
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eginer
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9a284e7fcf
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fixed dependencies in jastrow and mu_of_r
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2024-09-09 12:23:18 +02:00 |
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eginer
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acd2997217
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-09-09 12:10:46 +02:00 |
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eginer
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86cc1690e3
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fixed mu_of_r NEED
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2024-09-09 12:10:26 +02:00 |
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eginer
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d07fb685cd
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added mu_of_r.irp.f
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2024-09-09 12:02:00 +02:00 |
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eginer
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316d81e8cf
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fixed termination bug in cholesky for small basis
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2024-09-09 11:49:19 +02:00 |
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eginer
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869efdd077
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new jpsiking is working on He
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2024-09-08 19:14:15 +02:00 |
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eginer
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974a4977ac
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starting jpsiking
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2024-09-08 18:45:15 +02:00 |
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eginer
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d9cd6e2b37
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-09-05 22:02:20 +02:00 |
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eginer
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1221d48395
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failure attempts in mu(r)
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2024-09-05 22:01:22 +02:00 |
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Yann Damour
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9ea46e4b42
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Merge pull request #345 from Ydrnan/dev-stable-properties
fix transition numbering
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2024-09-05 11:25:48 +02:00 |
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aa213eacf9
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fix transition numbering
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2024-09-05 11:00:01 +02:00 |
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AbdAmmar
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01331ff512
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Merge pull request #344 from AbdAmmar/dev-stable
Dev stable
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2024-08-27 15:36:21 +02:00 |
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AbdAmmar
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07c4db5ae0
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Merge pull request #40 from QuantumPackage/dev-stable
Fix state following when N_states_diag is too small
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2024-08-27 15:25:04 +02:00 |
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eginer
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65bef0b266
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new attempt of mu(r)
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2024-08-27 15:24:46 +02:00 |
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Abdallah Ammar
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674635c057
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remove double counting of nuclear repulsion
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2024-08-27 15:23:42 +02:00 |
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AbdAmmar
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2e6df70e03
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cleaning in cpu vs gpu comparison
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2024-08-13 12:19:30 +02:00 |
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AbdAmmar
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bf15b68b0b
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add normal-ordering with CuTC
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2024-08-13 10:57:44 +02:00 |
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AbdAmmar
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4e9143133a
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added 1e-noL with CUDA
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2024-08-10 18:13:23 +02:00 |
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Abdallah Ammar
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2b24424891
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2e-noL with CUDA
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2024-08-08 23:41:03 +02:00 |
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Abdallah Ammar
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df1c27c767
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Optim in int2_grad1_u12_bimo_t
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2024-08-08 12:47:47 +02:00 |
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Abdallah Ammar
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09cf7da815
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-08-08 11:40:02 +02:00 |
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Abdallah Ammar
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84445aa591
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Combine calculation of Left & RIGHT MOs in r
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2024-08-08 11:39:42 +02:00 |
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AbdAmmar
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4744fc7360
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openmp issue solved
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2024-08-05 14:50:37 +02:00 |
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AbdAmmar
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67a2f0eb0c
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openmp issue solved
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2024-08-05 14:49:35 +02:00 |
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Abdallah Ammar
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dee440747f
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devide BH jast coeff by 2 direct
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2024-08-04 11:58:19 +02:00 |
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