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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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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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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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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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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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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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eginer
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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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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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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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8c51af6c5a
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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bdce53d8b1
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added many files and did a lot of documentation for bi-ortho scf
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2022-10-05 00:05:22 +02:00 |
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d09e3e7308
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minor modifs to merge
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2022-09-30 16:22:18 +02:00 |
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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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147fca7fea
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-09-29 14:35:34 +02:00 |
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2a99a0709a
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Merge pull request #209 from QuantumPackage/dev
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Dev
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2022-09-29 14:35:01 +02:00 |
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Abdallah Ammar
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445ad0221f
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Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
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2022-09-29 11:35:15 +02:00 |
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Abdallah Ammar
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7597fe9f5b
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prep tu git pull from olympe 2
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2022-09-29 11:34:40 +02:00 |
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AbdAmmar
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09116900af
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lr ok
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2022-09-29 11:31:35 +02:00 |
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8788e46049
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added test in dav_non_hermit dav
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2022-09-26 11:41:55 +02:00 |
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4af93d7452
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-09-16 10:28:19 +02:00 |
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v1j4y
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7618a9202b
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All tests are passing for N_Int == 1.
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2022-09-15 21:41:10 +02:00 |
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v1j4y
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94253c2d36
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Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
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2022-09-15 19:18:28 +02:00 |
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v1j4y
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409aa82373
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Doublet also works. Running tests.
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2022-09-15 19:18:13 +02:00 |
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71693637b6
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Fix normalization in qp_edit
continuous-integration/drone/push Build is failing
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2022-09-15 18:12:27 +02:00 |
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1727f547f7
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Fix normalization in qp_edit
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2022-09-15 18:12:06 +02:00 |
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4ebe39aaa5
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Merge branch 'dev' into csf_verified
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2022-09-15 11:06:02 +02:00 |
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v1j4y
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4583fa80b0
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Fixed bug in AIJ container initialization for doublet.
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2022-09-14 23:26:48 +02:00 |
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d4dc02363e
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Introducing slowly shells in basis
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2022-09-14 18:25:11 +02:00 |
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v1j4y
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85db84df23
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Triplet seems to be working. Doublet needs work.
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2022-09-14 15:07:34 +02:00 |
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AbdAmmar
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e1739ecd35
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dressing excited states: ok
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2022-09-09 10:22:59 +02:00 |
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AbdAmmar
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40cb9e6f35
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NEED dav ok
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2022-09-07 15:54:47 +02:00 |
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AbdAmmar
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4665357587
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dav_general NEED ok
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2022-09-07 15:38:07 +02:00 |
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AbdAmmar
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5ee1c1cb43
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dav_general NEED ok
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2022-09-07 15:37:39 +02:00 |
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AbdAmmar
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089b9eb18a
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dressing multi states
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2022-09-07 15:03:13 +02:00 |
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c8109a1f51
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Fixing tests
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2022-08-29 15:45:09 +02:00 |
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8dc2e3f5ff
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Fixing tests
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2022-08-29 15:34:48 +02:00 |
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d7424f50df
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Fixing tests
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2022-08-29 15:32:36 +02:00 |
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058cf26ae4
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Update test values
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2022-08-29 15:31:05 +02:00 |
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0a254628e5
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Update test values
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2022-08-29 15:31:05 +02:00 |
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121799148f
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Fixed Dsyev failed with CSF
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2022-08-29 15:21:10 +02:00 |
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