eginer
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a3bc5fd421
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added the computation of 3-e term for energy in open-shell tc_scf
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2022-12-20 00:07:52 +01:00 |
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eginer
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3f0326e6c2
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fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f
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2022-12-16 00:05:51 +01:00 |
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eginer
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0b7c5fcb97
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trying to optimize the most intensive part
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2022-12-14 18:47:32 +01:00 |
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eginer
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a34653b5d1
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improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test
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2022-12-13 18:40:37 +01:00 |
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eginer
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23ec3ba18a
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trying to prune grid points per AO couples
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2022-12-12 16:49:31 +01:00 |
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eginer
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ce79917152
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gain a factor 27 on tc_scf
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2022-12-10 17:40:17 +01:00 |
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eginer
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5358bd9a61
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working on the grad squared
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2022-12-10 15:23:50 +01:00 |
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eginer
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ee987554e7
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minor modifs
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2022-12-09 18:29:52 +01:00 |
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eginer
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7578ce3450
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added test_int.irp.f
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2022-12-09 18:19:10 +01:00 |
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eginer
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0f64565cc8
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some conflicts fixed
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2022-12-08 17:49:28 +01:00 |
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Emmanuel Giner
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2e94a6b1d8
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Merge pull request #1 from AbdAmmar/good-dev-tc
Good dev tc
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2022-12-08 17:46:30 +01:00 |
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eginer
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7ce04cdd6a
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minor modifs
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2022-12-08 17:44:40 +01:00 |
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AbdAmmar
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06a2f32b1d
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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AbdAmmar
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f2c3c72978
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v0 of DIIS & level shift
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2022-12-07 11:26:34 +01:00 |
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eginer
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5bd7b7ca6b
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added grad2_jmu_manu.irp.f grad_lapl_jmu_manu.irp.f listj1b_sorted.irp.f
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2022-12-05 12:49:38 +01:00 |
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AbdAmmar
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f6f1ca5fa4
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opt-cg fixed bug
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2022-12-05 01:30:37 +01:00 |
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AbdAmmar
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07c82cc7be
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fixed bug opt-GTOs
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2022-12-05 00:31:24 +01:00 |
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AbdAmmar
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d889e67146
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opt-g added
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2022-12-05 00:08:00 +01:00 |
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eginer
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354ba6cb28
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working on test_int in tc_scf
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2022-12-02 18:35:03 +01:00 |
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8a41851233
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Merge ssh://dragon.phys.p.lodz.pl:6010/~/qp2 into dev
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2022-12-02 12:11:17 +01:00 |
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284abacfdf
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-02 12:07:52 +01:00 |
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Michal Hapka
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1dd14b17e7
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Added pivoted cholesky
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2022-12-02 12:05:22 +01:00 |
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cc0f226979
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Make qp take into account all LIB files of modules
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2022-12-01 16:49:53 +01:00 |
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f8b7ad5516
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Restored -mkl=parallel
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2022-12-01 16:27:47 +01:00 |
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3bf3860ee8
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Added possibility to have FCFLAGS file
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2022-12-01 11:40:20 +01:00 |
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74daac0dfb
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Fix trexio compilation bug
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2022-11-30 11:41:18 +01:00 |
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5aaf9b31ba
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-11-30 10:20:10 +01:00 |
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bfc090ff16
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Merge dev
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2022-11-30 10:18:41 +01:00 |
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0a0b266eb7
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Merge pull request #223 from Ydrnan/qp2_add
Change coupling parameters ROHF
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2022-11-29 15:28:33 +01:00 |
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0b27f42c96
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Change coupling parameters ROHF
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2022-11-29 15:24:26 +01:00 |
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5576bb6ccd
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Fixed ProgressBar
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2022-11-29 12:06:24 +01:00 |
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0f1f5a8cdd
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Merging with master
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2022-11-29 11:54:12 +01:00 |
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AbdAmmar
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a11de84bcd
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cycle + vec is slower
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2022-11-26 00:45:10 +01:00 |
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AbdAmmar
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98f9592b8b
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vec Anthony + fixed bugs + cycle
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2022-11-25 23:54:33 +01:00 |
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7c52335c85
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Removed EZFIO-created files
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2022-11-23 12:24:54 +01:00 |
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d870cb7a87
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Merge branch 'dev' into good-dev-tc
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2022-11-23 12:24:18 +01:00 |
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9a7f4a4e57
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Updated gitignore in ocaml
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2022-11-23 12:23:00 +01:00 |
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febf89f301
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Restored ocaml changes present in dev
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2022-11-23 12:19:48 +01:00 |
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f2f82d3f0a
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Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
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2022-11-23 12:14:55 +01:00 |
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bec30cc258
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Fix radix sort
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2022-11-23 12:14:33 +01:00 |
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eginer
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a810457eee
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Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc
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2022-11-21 15:33:29 +01:00 |
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eginer
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6ea05c8adc
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minor modifs for complicated cases in tc_scf
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2022-11-21 15:33:02 +01:00 |
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AbdAmmar
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2bc1d5af9b
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Merge branch 'QuantumPackage-good-dev-tc' into good-dev-tc
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2022-11-21 14:37:34 +01:00 |
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AbdAmmar
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a048f1048a
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fixed conflict
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2022-11-21 14:37:04 +01:00 |
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AbdAmmar
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eb37b83763
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cycle in integ added
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2022-11-21 10:38:42 +01:00 |
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dddd409008
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Vectorizing integrals.
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2022-11-21 02:13:43 +01:00 |
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80b01d5947
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Vectorized int2_u2_j1b2
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2022-11-20 23:18:16 +01:00 |
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49cc53e919
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Fixed OpenMP
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2022-11-20 23:07:43 +01:00 |
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86b4ff44d9
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Vectorized int2_grad1u2_grad2u2_j1b2
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2022-11-20 22:50:14 +01:00 |
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768e1ac5d8
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Vectorizing integrals
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2022-11-20 22:29:58 +01:00 |
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