eginer
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67d2301fde
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beginning the fit on 1s functions
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2024-12-11 14:30:42 +01:00 |
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eginer
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bb8ecd90e8
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all one-body potentials are OK
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2024-12-06 15:47:48 +01:00 |
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eginer
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7bce3135aa
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mixed one-e integrals work
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2024-12-06 15:05:47 +01:00 |
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eginer
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210179e8a0
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pot_ao_extra ints work
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2024-12-06 14:55:44 +01:00 |
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eginer
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0fdaa03d99
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added extra basis
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2024-12-04 15:58:59 +01:00 |
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eginer
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8f54963655
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moved ao_one_e_integrals_from_mo into mo_one_e_ints
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2024-11-20 18:26:27 +01:00 |
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eginer
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d505c26c79
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-11-20 18:10:09 +01:00 |
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eginer
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c0941c5d1d
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added print_n2_related_stuff.irp.f
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2024-11-06 18:12:40 +01:00 |
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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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eginer
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9a284e7fcf
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fixed dependencies in jastrow and mu_of_r
continuous-integration/drone/push Build is failing
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2024-09-09 12:23:18 +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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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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Abdallah Ammar
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c4b19af2ec
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cuda tc-integrals tested
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2024-08-03 18:08:23 +02:00 |
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Abdallah Ammar
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8e0fe19ab4
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fixed path for install
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2024-08-03 12:32:35 +02:00 |
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Abdallah Ammar
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4bd8b710a5
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CuTC integrals: OK
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2024-08-02 21:16:27 +02:00 |
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Abdallah Ammar
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76ec02812e
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fix nb of blocks autom
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2024-08-02 12:19:05 +02:00 |
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Abdallah Ammar
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f43ee8cf61
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int2_grad1_u12_ao is computed correctly on CUDA
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2024-08-01 18:29:50 +02:00 |
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Abdallah Ammar
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b6b0ed5d22
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WORKING ON DEBUG CUDA-INTEG
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2024-08-01 10:05:47 +02:00 |
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Abdallah Ammar
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eb236e0112
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-07-29 17:22:53 +02:00 |
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AbdAmmar
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4d79bd135f
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Merge pull request #39 from QuantumPackage/dev-stable
Dev stable
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2024-07-29 17:20:48 +02:00 |
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eginer
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4af118c4e6
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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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2024-07-16 17:44:58 +02:00 |
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eginer
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31028f8979
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fixed some weird dependencies in TC, introduced an AO cholesky 2e function
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2024-07-16 17:44:48 +02:00 |
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cbe4400a30
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2024-07-12 17:59:41 +02:00 |
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4a9a11c630
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GPU acceleration compute_tc_int
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2024-07-12 17:32:41 +02:00 |
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eginer
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d7bf334fc0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-07-12 16:20:12 +02:00 |
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eginer
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d219dc1026
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beginning to put cholesky in CASSCF
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2024-07-11 13:57:28 +02:00 |
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|
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f5cf674d7b
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Fix link stage for intel gpus
continuous-integration/drone/push Build is failing
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2024-07-09 23:04:22 +02:00 |
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44b8e22e7a
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Fixed sycl
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2024-07-09 22:02:13 +02:00 |
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dd9c6dcc03
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Introducing dpcpp
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2024-07-09 21:12:10 +02:00 |
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7ceb8fdcca
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Finished r1
continuous-integration/drone/push Build is failing
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2024-07-03 18:24:13 +02:00 |
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447cdcd907
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Working on r1
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2024-07-02 17:22:41 +02:00 |
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2bead959d0
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Fxied GPU interface for gfortran
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2024-07-02 13:58:19 +02:00 |
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d3c1994c64
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H_vv
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2024-07-01 18:04:48 +02:00 |
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860121d404
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H_oo on GPU
continuous-integration/drone/push Build is failing
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2024-06-29 02:59:51 +02:00 |
|
Abdallah Ammar
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73066b4ac5
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issue with linking with CUDA
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2024-06-29 01:16:48 +02:00 |
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d3d89022bc
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Move GPU modules to plugins
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2024-06-28 16:51:23 +02:00 |
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