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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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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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f5cf674d7b
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Fix link stage for intel gpus
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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
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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
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2024-06-29 02:59:51 +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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a9d2f0e188
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Working on TC ints. Not well tested
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2024-06-26 17:55:56 +02:00 |
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Abdallah Ammar
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1d0bac25d0
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v0
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2024-06-26 15:31:44 +02:00 |
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Abdallah Ammar
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646607ada4
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1st commit
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2024-06-26 11:15:30 +02:00 |
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AbdAmmar
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0c9245d1b3
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Merge pull request #37 from QuantumPackage/dev-stable
Dev stable
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2024-06-26 08:27:56 +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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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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00a9fdc1b6
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-23 10:17:48 +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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Emmanuel Giner LCT
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957dc8b502
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removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
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2024-05-22 17:32:56 +02:00 |
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4dd4762505
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-22 17:01:52 +02:00 |
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eginer
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fca30b9479
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minor modifs
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2024-05-21 13:01:48 +02:00 |
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6fb0f2a58e
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modified scripts/get_fci_tc_conv.sh according to new printing
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2024-05-21 12:53:55 +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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eginer
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112f113ccb
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fixed forgotten stuffs in normal_order_old/NEED
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2024-05-21 12:26:30 +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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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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Abdallah Ammar
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6e2f28b97f
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COLLAPSE(4) -> COLLAPSE(3)
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2024-05-11 10:27:03 +02:00 |
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eginer
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812e75982b
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minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
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2024-05-10 17:23:51 +02:00 |
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eginer
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2af293fd29
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minor modifs in BH jastrows
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2024-05-08 17:38:54 +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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eginer
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42fdb3c435
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it works with new routines for pt2 tc
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2024-05-07 21:00:19 +02:00 |
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687259c25f
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working on the matrix elements both
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2024-05-07 20:32:48 +02:00 |
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18fd70f1b8
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added get_d1_transp.irp.f
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2024-05-07 20:18:24 +02:00 |
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b7787f5e6d
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trying to speed up the PT2 in TC by transposing the array of tc integrals
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2024-05-07 19:43:05 +02:00 |
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eginer
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17ae4d8fe2
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added tc_progs
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2024-05-07 18:27:09 +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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366afb2933
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compiling after some cleaning
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2024-05-06 18:58:12 +02:00 |
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b749796d93
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still not compiling
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2024-05-06 18:33:29 +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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b14325fef4
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Introducing qmckl
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2024-05-06 18:21:58 +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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Abdallah Ammar
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bd8d45b99b
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FIXED BUG IN OPTIM J_BH
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2024-05-02 17:18:45 +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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425e7e4ee0
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Changed symetric_fock_tc into symmetric_fock_tc
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2024-05-02 16:22:01 +02:00 |
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