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e9e829daa3
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typo doc rohf
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2022-12-08 15:51:44 +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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050ee3af5d
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Revert sort from C quicksort
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2022-12-07 18:19:38 +01:00 |
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d5fb21fe12
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Merge pull request #225 from AbdAmmar/good-dev-tc
Good dev tc
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2022-12-07 18:16:58 +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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3839f05ba0
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Unused variable
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2022-12-07 09:53:48 +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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v1j4y
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0234e46e1b
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Fixed alphalist.
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2022-12-04 00:25:15 +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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f274641c2a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-02 13:56:50 +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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v1j4y
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f79ee5faa8
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Fixed bugs in p q excitations.
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2022-12-02 11:30:05 +01:00 |
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e9166599ad
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added sleep 1 at the end of qp_run
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2022-12-02 11:26:36 +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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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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v1j4y
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6b1c85bec0
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Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
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2022-11-23 13:58:52 +01:00 |
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v1j4y
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677c6a6324
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Remove double comment.
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2022-11-23 13:58:32 +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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vijay
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b5774b0a7c
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Merge branch 'dev' into csf_verified
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2022-11-23 12:13:44 +01:00 |
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v1j4y
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57bb5ed4dd
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Remove orthoqr csf.
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2022-11-23 12:10:22 +01:00 |
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v1j4y
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f2f9b9ffd0
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Working on csf nint.
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2022-11-22 17:56:29 +01:00 |
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v1j4y
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1fbbaf58a5
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Fix iand for csf.
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2022-11-21 17:04:03 +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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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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76eeade4d5
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Vectorizing integrals
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2022-11-20 19:27:23 +01:00 |
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c1bdfe7e93
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Starting to transpose
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2022-11-20 17:23:07 +01:00 |
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23979d9112
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Added final_grid_points_transp
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2022-11-20 14:47:42 +01:00 |
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b2f79e2581
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Vectorizing numerical integrals
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2022-11-20 14:17:41 +01:00 |
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e3a91d7823
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Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
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2022-11-19 17:08:09 +01:00 |
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eginer
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fb87d3f012
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added the 3body contribution in the energy for TCSCF
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2022-11-19 17:07:21 +01:00 |
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50057251a7
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Fixed type error in localization
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2022-11-19 16:44:04 +01:00 |
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5da97f2fbb
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Fixed merge
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2022-11-19 16:16:47 +01:00 |
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2798183c6d
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Removed labels in loc.f
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2022-11-19 16:16:04 +01:00 |
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8245c7b3f7
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Revert 63a74c8
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2022-11-19 15:47:04 +01:00 |
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1a708bcb81
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Merge branch 'dev' into good-dev-tc
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2022-11-19 15:26:05 +01:00 |
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780dfec88f
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Merge commit 'd387ee5' into good-dev-tc
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2022-11-19 15:05:59 +01:00 |
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63a74c8afa
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fix old fortran
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2022-11-19 14:50:54 +01:00 |
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eginer
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23c0ccdd67
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implemented the new version of TC 3e fock operator
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2022-11-18 18:01:15 +01:00 |
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eginer
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8bafde48ed
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fock_a_tot_3e_bi_orth_new work
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2022-11-18 17:54:33 +01:00 |
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eginer
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c91b0b21fb
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fock_three_bi_ortho_new_new.irp.f is ok
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2022-11-17 19:14:25 +01:00 |
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eginer
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20676f37e8
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it works
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2022-11-17 18:28:48 +01:00 |
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eginer
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5825152f96
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improving
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2022-11-17 17:28:03 +01:00 |
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eginer
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88050f2091
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rewritting things
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2022-11-17 17:13:58 +01:00 |
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eginer
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d2c6aff47d
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first trial works
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2022-11-17 16:58:08 +01:00 |
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eginer
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ba7ab7f8ee
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beginning to optimize the 3-e potential
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2022-11-17 16:46:58 +01:00 |
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099c4385d1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-11-10 19:09:08 +01:00 |
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eginer
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6c41a9f07d
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threshold in new jastrow int
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2022-11-10 17:02:36 +01:00 |
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a119d5943b
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option to use or not trust region + hessian
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2022-11-10 09:31:33 +01:00 |
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0f6572bde1
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mat to vec index
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2022-11-08 15:34:10 +01:00 |
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ebd0cf1d9a
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vec_to_mat_index
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2022-11-08 11:59:02 +01:00 |
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14841c5a6f
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remove debug
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2022-11-08 10:20:59 +01:00 |
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d827a909c4
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pi.h
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2022-11-08 10:15:47 +01:00 |
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eginer
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e2fe9169c1
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diagonalization before starting tc cisd(SC)2
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2022-11-08 00:25:41 +01:00 |
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eginer
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71104f081e
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cisd(SC)2 with davidson
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2022-11-08 00:18:48 +01:00 |
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eginer
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cfcb02745b
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Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc
continuous-integration/drone/push Build is failing
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2022-11-07 22:21:33 +01:00 |
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eginer
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8e921bec66
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working on sc2
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2022-11-07 22:21:18 +01:00 |
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2aca8aa166
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ezfio.cfg
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2022-11-07 18:39:54 +01:00 |
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cada90b675
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update doc 2
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2022-11-06 00:40:11 +01:00 |
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65202688cc
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update doc 1
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2022-11-06 00:39:32 +01:00 |
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ea73b5de7d
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update doc loc
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2022-11-05 16:47:00 +01:00 |
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700041dfc3
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Doc
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2022-11-05 16:17:46 +01:00 |
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f77d52cbd4
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mo_localization file.irp.f
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2022-11-05 16:08:36 +01:00 |
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833999dfbb
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init commit mo_localization
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2022-11-05 16:06:39 +01:00 |
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25c868f7dc
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remove trash
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2022-11-05 13:48:50 +01:00 |
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d985189ad6
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file.irp.f
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2022-11-05 13:48:17 +01:00 |
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c656d68621
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init commit trust region
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2022-11-05 13:46:50 +01:00 |
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AbdAmmar
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d70fb23c9a
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Merge pull request #2 from QuantumPackage/good-dev-tc
Good dev tc
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2022-11-03 19:09:47 +01:00 |
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eginer
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10b602c503
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three body terms in TCSCF work for energy gradients but not for the print of energy
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2022-11-03 18:53:44 +01:00 |
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eginer
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67c08c4089
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naive version of three e fock matrix works for closed shell
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2022-11-03 18:14:08 +01:00 |
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AbdAmmar
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b1a34e2ed7
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fixed conflicts
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2022-11-03 16:23:32 +01:00 |
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eginer
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392b5436c2
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foct_tc_mo_tot is OK
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2022-11-03 16:15:39 +01:00 |
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v1j4y
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a1f1b513ed
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Remove debug printing and fix compilation issue.
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2022-11-03 15:40:05 +01:00 |
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v1j4y
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3e44e79be5
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Deactive qr also in CFG utils function.
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2022-11-03 15:38:05 +01:00 |
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v1j4y
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90f78a9b78
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Remove QR for CSFs because it does not work.
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2022-11-03 15:36:07 +01:00 |
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v1j4y
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347f716294
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Working on fixing n_int.
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2022-11-03 15:29:57 +01:00 |
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05be0276f0
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2 by 2 diag
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2022-11-03 14:30:30 +01:00 |
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df6bde9282
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-11-01 17:03:48 +01:00 |
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a1bf11620d
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Merge pull request #187 from v1j4y/csf_verified
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CSF-CIPSI with native Sigma-Vector in CFG basis
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2022-11-01 17:03:15 +01:00 |
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7ac20eb88c
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Merge branch 'master' into dev
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2022-11-01 14:26:41 +01:00 |
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d387ee549a
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Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00 |
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AbdAmmar
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8bed36e93e
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merged version: ok
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2022-10-31 19:14:27 +01:00 |
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eginer
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0bea180fc6
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removed the angle minimization after the diagonalization of tc mat
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2022-10-30 12:20:30 +01:00 |
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e0650db8b1
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tc natorb are ok with good thresholds and all
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2022-10-30 11:32:22 +01:00 |
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eginer
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1e2f8ab44f
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adapted the tc_natorb with block diagonalization
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2022-10-29 20:07:33 +02:00 |
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c7dd091b63
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split tc_prop.irp.f into tc_natorb.irp.f
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2022-10-29 18:53:25 +02:00 |
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39d770686f
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moved the block diagonalization in utils/block_diag_degen.irp.f
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2022-10-29 18:42:46 +02:00 |
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861f0f9461
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added a diagonalization by block, doing some cleaning
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2022-10-29 18:39:30 +02:00 |
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315f2582f6
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minor modifs
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2022-10-28 15:48:14 +02:00 |
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0b7fe4e184
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mino rmodifs
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2022-10-28 14:30:30 +02:00 |
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20e46cab61
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removed
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2022-10-28 13:31:37 +02:00 |
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f00c234782
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changed threshold in src/non_hermit_dav/biorthog.irp.f
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2022-10-28 13:24:50 +02:00 |
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877d1e621a
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fixed stupid bug in angle
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2022-10-27 18:38:26 +02:00 |
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41d8fa2f0e
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minor modifs
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2022-10-27 14:08:41 +02:00 |
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b8ab476bf0
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minor modifs
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2022-10-27 14:04:12 +02:00 |
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228df587d0
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minor modifs
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2022-10-27 13:57:07 +02:00 |
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eginer
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c2a8a17572
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minor modifs the minimize_tc_angles routines
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2022-10-27 13:21:53 +02:00 |
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a402d509a9
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added the possibility to do maxovl in TC SCF
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2022-10-26 20:39:48 +02:00 |
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eginer
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854f40ffe2
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changed the default threshold_davidson for non sym
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2022-10-26 19:06:04 +02:00 |
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d1c0180a07
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added systematic rotation at the endof tc_scf
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2022-10-26 19:03:44 +02:00 |
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eginer
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3b6f7fa387
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solved the rotation
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2022-10-26 18:38:27 +02:00 |
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9716ee2b66
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working on rotate
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2022-10-26 18:32:08 +02:00 |
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6436bfc9c8
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added print_angle_tc_orb.irp.f
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2022-10-26 13:29:39 +02:00 |
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f5b0ba2e26
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changed thresholds
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2022-10-24 22:14:36 +02:00 |
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32875d4ab1
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added iterations_tc
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2022-10-24 21:15:10 +02:00 |
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7d509dff61
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added cipsi_tc_bi_ortho
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2022-10-24 21:14:31 +02:00 |
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db02a9c865
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added non_hermit_dav
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2022-10-24 21:13:27 +02:00 |
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6ed74608a6
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added davidson_keywords
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2022-10-24 21:12:12 +02:00 |
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7ebc9da4ce
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added cosgtos_ao_int
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2022-10-24 21:10:56 +02:00 |
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1c614a389b
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it works
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2022-10-24 17:59:28 +02:00 |
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42b17e6e3f
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moved the jastrow parameters to tc_keywords
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2022-10-24 17:07:30 +02:00 |
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eginer
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8225dc2cda
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it compiles again
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2022-10-24 12:22:19 +02:00 |
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AbdAmmar
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fccf2fe438
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new jast added in QP
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2022-10-21 23:27:51 +02:00 |
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AbdAmmar
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813f2c3601
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Hij in bimo added
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2022-10-20 15:48:34 +02:00 |
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AbdAmmar
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ad01d2b2e4
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v0 of new Jast added
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2022-10-20 12:00:06 +02:00 |
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AbdAmmar
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b13a315cc1
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integrals over r2 tested
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2022-10-17 17:51:46 +02:00 |
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AbdAmmar
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dbbae1f990
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list2, list3, j1b, grad_j1, lapl_j1b ok
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2022-10-17 10:55:53 +02:00 |
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AbdAmmar
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4f0a0f68fc
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u grad u with j1b added
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2022-10-13 22:02:22 +02:00 |
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AbdAmmar
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fce9db0fce
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u^2 j1b^2 added
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2022-10-13 20:48:26 +02:00 |
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AbdAmmar
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b913277daa
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1st term of grad2 added
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2022-10-13 19:22:12 +02:00 |
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AbdAmmar
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7a4f732e15
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1st version of grad + lapl of Jmu_modif
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2022-10-12 11:24:09 +02:00 |
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AbdAmmar
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6513358da3
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merged with dev-tc
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2022-10-11 11:03:10 +02:00 |
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996c09d220
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beginning to work on new jastrow
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2022-10-10 18:20:33 +02:00 |
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70516c8c05
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added fci_tc_bi
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2022-10-05 17:59:23 +02:00 |
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ad0203c959
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added tc_keywords and three_body_ints
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2022-10-05 17:29:26 +02:00 |
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57e592870c
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added tc_bi_ortho
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2022-10-05 17:01:27 +02:00 |
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eginer
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8c51af6c5a
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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eginer
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bdce53d8b1
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added many files and did a lot of documentation for bi-ortho scf
continuous-integration/drone/push Build is failing
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2022-10-05 00:05:22 +02:00 |
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eginer
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d09e3e7308
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minor modifs to merge
continuous-integration/drone/push Build is failing
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2022-09-30 16:22:18 +02:00 |
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eginer
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49acd2e2bf
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merged with Abdallah
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2022-09-30 15:27:43 +02:00 |
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