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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build is failing
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2022-11-01 10:21:36 +01:00 |
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AbdAmmar
|
8bed36e93e
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merged version: ok
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2022-10-31 19:14:27 +01:00 |
|
eginer
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0bea180fc6
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removed the angle minimization after the diagonalization of tc mat
continuous-integration/drone/push Build is failing
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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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eginer
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1e2f8ab44f
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adapted the tc_natorb with block diagonalization
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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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 |
|
eginer
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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 |
|
eginer
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877d1e621a
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fixed stupid bug in angle
continuous-integration/drone/push Build is failing
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2022-10-27 18:38:26 +02:00 |
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eginer
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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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eginer
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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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eginer
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228df587d0
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minor modifs
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2022-10-27 13:57:07 +02:00 |
|
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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eginer
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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
continuous-integration/drone/push Build is failing
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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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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 |
|
eginer
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9716ee2b66
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working on rotate
continuous-integration/drone/push Build is failing
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2022-10-26 18:32:08 +02:00 |
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eginer
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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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eginer
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f5b0ba2e26
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changed thresholds
continuous-integration/drone/push Build is failing
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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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eginer
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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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eginer
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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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eginer
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6ed74608a6
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added davidson_keywords
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2022-10-24 21:12:12 +02:00 |
|
eginer
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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 |
|
eginer
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1c614a389b
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it works
|
2022-10-24 17:59:28 +02:00 |
|
eginer
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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 |
|
eginer
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8225dc2cda
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it compiles again
continuous-integration/drone/push Build is failing
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2022-10-24 12:22:19 +02:00 |
|
AbdAmmar
|
fccf2fe438
|
new jast added in QP
|
2022-10-21 23:27:51 +02:00 |
|
AbdAmmar
|
813f2c3601
|
Hij in bimo added
|
2022-10-20 15:48:34 +02:00 |
|
AbdAmmar
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ad01d2b2e4
|
v0 of new Jast added
|
2022-10-20 12:00:06 +02:00 |
|
AbdAmmar
|
b13a315cc1
|
integrals over r2 tested
|
2022-10-17 17:51:46 +02:00 |
|
AbdAmmar
|
dbbae1f990
|
list2, list3, j1b, grad_j1, lapl_j1b ok
|
2022-10-17 10:55:53 +02:00 |
|
AbdAmmar
|
4f0a0f68fc
|
u grad u with j1b added
|
2022-10-13 22:02:22 +02:00 |
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AbdAmmar
|
fce9db0fce
|
u^2 j1b^2 added
|
2022-10-13 20:48:26 +02:00 |
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AbdAmmar
|
b913277daa
|
1st term of grad2 added
|
2022-10-13 19:22:12 +02:00 |
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AbdAmmar
|
7a4f732e15
|
1st version of grad + lapl of Jmu_modif
|
2022-10-12 11:24:09 +02:00 |
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AbdAmmar
|
6513358da3
|
merged with dev-tc
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2022-10-11 11:03:10 +02:00 |
|
eginer
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996c09d220
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beginning to work on new jastrow
continuous-integration/drone/push Build is failing
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2022-10-10 18:20:33 +02:00 |
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eginer
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70516c8c05
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added fci_tc_bi
continuous-integration/drone/push Build is failing
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2022-10-05 17:59:23 +02:00 |
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eginer
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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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eginer
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57e592870c
|
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
|
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
|
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 |
|
eginer
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49acd2e2bf
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merged with Abdallah
|
2022-09-30 15:27:43 +02:00 |
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147fca7fea
|
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
|
Merge pull request #209 from QuantumPackage/dev
continuous-integration/drone/push Build is failing
Dev
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2022-09-29 14:35:01 +02:00 |
|
Abdallah Ammar
|
445ad0221f
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Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
|
2022-09-29 11:35:15 +02:00 |
|
Abdallah Ammar
|
7597fe9f5b
|
prep tu git pull from olympe 2
|
2022-09-29 11:34:40 +02:00 |
|
AbdAmmar
|
09116900af
|
lr ok
|
2022-09-29 11:31:35 +02:00 |
|
eginer
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8788e46049
|
added test in dav_non_hermit dav
|
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
|
7618a9202b
|
All tests are passing for N_Int == 1.
|
2022-09-15 21:41:10 +02:00 |
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v1j4y
|
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
|
409aa82373
|
Doublet also works. Running tests.
|
2022-09-15 19:18:13 +02:00 |
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71693637b6
|
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
|
4583fa80b0
|
Fixed bug in AIJ container initialization for doublet.
|
2022-09-14 23:26:48 +02:00 |
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d4dc02363e
|
Introducing slowly shells in basis
|
2022-09-14 18:25:11 +02:00 |
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v1j4y
|
85db84df23
|
Triplet seems to be working. Doublet needs work.
|
2022-09-14 15:07:34 +02:00 |
|
AbdAmmar
|
e1739ecd35
|
dressing excited states: ok
|
2022-09-09 10:22:59 +02:00 |
|
AbdAmmar
|
40cb9e6f35
|
NEED dav ok
|
2022-09-07 15:54:47 +02:00 |
|
AbdAmmar
|
4665357587
|
dav_general NEED ok
|
2022-09-07 15:38:07 +02:00 |
|
AbdAmmar
|
5ee1c1cb43
|
dav_general NEED ok
|
2022-09-07 15:37:39 +02:00 |
|
AbdAmmar
|
089b9eb18a
|
dressing multi states
|
2022-09-07 15:03:13 +02:00 |
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c8109a1f51
|
Fixing tests
continuous-integration/drone/push Build is passing
|
2022-08-29 15:45:09 +02:00 |
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8dc2e3f5ff
|
Fixing tests
|
2022-08-29 15:34:48 +02:00 |
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d7424f50df
|
Fixing tests
|
2022-08-29 15:32:36 +02:00 |
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058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
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0a254628e5
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
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121799148f
|
Fixed Dsyev failed with CSF
|
2022-08-29 15:21:10 +02:00 |
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v1j4y
|
bda97b39d6
|
Working on LAPACK gramSchmidt. Not working with naive dgeqrf.
|
2022-07-09 09:00:29 +02:00 |
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67a9960637
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-07-06 18:09:19 +02:00 |
|
eginer
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4f610a49d6
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Merge branch 'dev' into cleaning_dft
|
2022-07-06 13:49:31 +02:00 |
|
Abdallah Ammar
|
d919d6ce7d
|
forked v
|
2022-07-05 01:17:43 +02:00 |
|
eginer
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17d20c6880
|
removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0
|
2022-06-30 18:02:04 +02:00 |
|
eginer
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25201fc4be
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added Abdallah's non hermit davidson
|
2022-06-29 17:46:27 +02:00 |
|
eginer
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eb4d6f254f
|
added Abdallah's non hermit davidson
|
2022-06-29 17:44:04 +02:00 |
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v1j4y
|
0394865bf6
|
Added timings.
|
2022-06-21 11:36:43 +02:00 |
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v1j4y
|
2e9f539827
|
Fixed some bugs for S>0.
|
2022-06-20 19:55:44 +02:00 |
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v1j4y
|
350067b5b3
|
S>0 runs. Need to check energy.
|
2022-06-18 17:31:44 +02:00 |
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f1a9a22399
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Improved truncate_wf
|
2022-06-18 15:54:59 +02:00 |
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v1j4y
|
e27a2f4f18
|
Working on S > 0.
|
2022-06-18 12:24:30 +02:00 |
|
v1j4y
|
bb901fcada
|
Cleaning.
|
2022-06-17 22:44:34 +02:00 |
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v1j4y
|
651b99b431
|
Removed debug allocate.
|
2022-06-17 22:43:16 +02:00 |
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v1j4y
|
72a762c8e3
|
Frozen core is working !. Some cleaning in sigma-vector.
|
2022-06-17 22:41:20 +02:00 |
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v1j4y
|
92be856e50
|
Frozen core is working.
|
2022-06-17 22:05:54 +02:00 |
|
eginer
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d597033ef5
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2022-06-17 15:04:52 +02:00 |
|
eginer
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a407d7e156
|
added test_ueg_self_contained.irp.f
|
2022-06-17 15:04:32 +02:00 |
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v1j4y
|
a6859c072b
|
Working on frozen core for CFG-CI.
|
2022-06-17 11:05:27 +02:00 |
|
eginer
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e99e976c22
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added pbe_ueg_self_contained.irp.f
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2022-06-15 19:39:01 +02:00 |
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v1j4y
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4064243da3
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Update davidson guess for cfg.
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2022-06-14 21:42:08 +02:00 |
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vijay
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8ba4afe455
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Merge branch 'dev' into csf_verified
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2022-06-14 18:40:04 +02:00 |
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d11b7365cb
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Update itermax with CSF
continuous-integration/drone/push Build is failing
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2022-06-14 18:15:53 +02:00 |
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f093592124
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Update guess in CISD
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2022-06-14 18:10:32 +02:00 |
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v1j4y
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14a0ff375a
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Added missing file.
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2022-06-14 12:51:35 +02:00 |
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v1j4y
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da9f676513
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Fixed typo.
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2022-06-14 11:34:37 +02:00 |
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v1j4y
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7e394e4a01
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Removed debug print.
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2022-06-14 11:32:26 +02:00 |
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v1j4y
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63e617221c
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Added new file with CFG based sigma-vector.
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2022-06-14 11:30:07 +02:00 |
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v1j4y
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6592f35daf
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Activated cfg based davidson.
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2022-06-14 11:29:41 +02:00 |
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v1j4y
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8a141ef25c
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Removed debug print.
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2022-06-14 11:29:16 +02:00 |
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v1j4y
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566a56d22f
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Improved guess for csf davidson.
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2022-06-14 11:29:02 +02:00 |
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v1j4y
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221b712854
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Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified
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2022-06-14 00:10:15 +02:00 |
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v1j4y
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fddf6b7957
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Sigma-vector works for multiple roots.
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2022-06-14 00:09:49 +02:00 |
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vijay
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872ed7f283
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Merge branch 'dev' into csf_verified
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2022-06-13 16:27:30 +02:00 |
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v1j4y
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9b8a1f5a9e
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Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.
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2022-06-13 16:21:08 +02:00 |
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31572fddc3
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Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing
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2022-06-10 14:28:55 +02:00 |
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bc8a41fc6b
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Merge pull request #208 from v1j4y/csf_openshell
CSF-CI Open-Shell debugging
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2022-06-10 13:46:11 +02:00 |
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389db7b4cb
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Fixed max memory detection
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2022-06-10 12:11:08 +02:00 |
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a012a078cd
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Change 1.d-32 into 1.d-20 in pseudo
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2022-06-10 11:34:40 +02:00 |
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5c66b316b9
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-06-10 09:43:51 +02:00 |
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v1j4y
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394a107e27
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Rewrite counting N_CSFs.
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2022-06-08 18:06:41 +02:00 |
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cea413b00a
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3-point extrapolation in tests
continuous-integration/drone/push Build is failing
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2022-06-08 17:57:15 +02:00 |
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v1j4y
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6d48611edf
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Cleaning of sigma-vector file.
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2022-06-08 12:08:44 +02:00 |
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6861cea2ac
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Compiles with OCaml 4.13.1
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2022-06-08 11:08:53 +02:00 |
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60c0f6216a
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Update tests
continuous-integration/drone/push Build is failing
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2022-06-08 07:48:58 +02:00 |
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v1j4y
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a3200652ce
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Debugging sigma-vector.
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2022-06-06 21:40:53 +02:00 |
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v1j4y
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1c41bfdd17
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Sigma-vector seems to be working.
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2022-06-06 17:29:18 +02:00 |
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v1j4y
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48e48fbf16
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Updated binary search and added cfg_somo_min.
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2022-06-06 17:28:48 +02:00 |
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v1j4y
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abe662757e
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Added bug fixes for open-shell.
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2022-06-06 17:27:57 +02:00 |
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v1j4y
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e06ab2fd05
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Open-Shell CSF: Fix bug in convertCSFtoDetBasis.
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2022-06-06 15:23:25 +02:00 |
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v1j4y
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9b8ee6dd2d
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Open-Shell CSF: Fix bug in build csftree.
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2022-06-06 14:08:34 +02:00 |
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v1j4y
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4ccaa8f695
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Open-Shell CSF: Fix bug in getbftodetfunction.
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2022-06-06 13:41:29 +02:00 |
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2f1a5e6618
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Fix transition from new to old 4idx transformation
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2022-05-27 19:00:06 +02:00 |
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727815751c
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DGEMM four-index transformation
continuous-integration/drone/push Build is failing
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2022-05-25 19:35:53 +02:00 |
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a52a084f58
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Revert "Replaces psi_det_size by N_det"
continuous-integration/drone/push Build is failing
This reverts commit 6224e449ca.
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2022-05-25 13:35:45 +02:00 |
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ec39cad837
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cisd(q) only if n_elec >= 4
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2022-05-19 11:12:39 +02:00 |
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7a67d69c0a
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au to Debye
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2022-05-19 11:12:20 +02:00 |
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f4512851bf
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provder for Ha to eV
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2022-05-19 10:42:29 +02:00 |
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62dbf11942
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update au to eV
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2022-05-19 10:28:05 +02:00 |
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eda7ea7440
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Removed docker files
continuous-integration/drone/push Build is failing
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2022-05-16 13:48:23 +02:00 |
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29c0dc2e2f
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fix bug save_wavefunction_general
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2022-05-13 18:50:54 +02:00 |
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135082dd7d
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duplication if N_det in OMP section
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2022-05-13 18:07:40 +02:00 |
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774a1309ae
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
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2022-05-13 10:17:28 +02:00 |
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c5d623feb6
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-05-13 10:17:18 +02:00 |
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1f81de5bd4
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Additional check in run_selection_slave
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2022-05-13 10:11:21 +02:00 |
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bcb334afd2
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Changed order of tests
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2022-05-13 10:11:21 +02:00 |
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eaf34675c2
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another useless bitstring_to_list
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2022-05-12 19:58:23 +02:00 |
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6224e449ca
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Replaces psi_det_size by N_det
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2022-05-12 14:28:25 +02:00 |
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687fa9472a
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Update drone config
continuous-integration/drone/push Build was killed
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2022-05-12 12:04:32 +02:00 |
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185f3a500c
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Fixed tests for Drone CI
continuous-integration/drone/push Build was killed
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2022-05-12 11:48:40 +02:00 |
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7df3287241
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Fix bug introduced by 57527c94a2
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2022-05-12 10:12:36 +02:00 |
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e15dceaa10
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new format for pt2
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2022-05-11 12:59:58 +02:00 |
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57527c94a2
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update binom_func to avoid .999...
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2022-05-05 17:26:41 +02:00 |
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