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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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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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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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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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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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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
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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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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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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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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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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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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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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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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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