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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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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
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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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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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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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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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a1bf11620d
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Merge pull request #187 from v1j4y/csf_verified
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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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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eginer
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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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