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21bbc6911c
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configure --help in message
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2022-11-11 09:09:51 +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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6fc63d7581
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Merge pull request #220 from Ydrnan/cleaning_loc
Localization + trust region
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2022-11-10 10:04:59 +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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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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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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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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348f37b7b8
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Merge branch 'QuantumPackage-good-dev-tc' into good-dev-tc
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2022-11-03 16:23:51 +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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f82e9d358f
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Merge pull request #219 from v1j4y/fix_csf_merge
Fix csf merge
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2022-11-03 15:51:13 +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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9ed77a0f9b
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Merge pull request #218 from Ydrnan/qp2_add
2 by 2 diag
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2022-11-03 15:27:06 +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
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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eginer
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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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eginer
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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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eginer
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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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eginer
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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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eginer
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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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eginer
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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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