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ce0a5f4e70
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Added selection factor
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2019-06-04 11:16:20 +02:00 |
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e53e7585f9
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Fixed rPT2 small bug
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2019-06-04 11:15:43 +02:00 |
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fedc20dc31
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rPT2 matching instead of pt2 matching
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2019-06-04 11:14:42 +02:00 |
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20ca64fec9
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Updated atomic data
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2019-05-28 11:42:36 +02:00 |
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b5111d0f62
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Update documentation and qp_set_frozne_core
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2019-05-28 10:23:50 +02:00 |
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2a2d1050b5
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Fixed tests
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2019-05-27 19:03:58 +02:00 |
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d1716a8994
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Fixed tests
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2019-05-27 18:11:21 +02:00 |
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ef0e239c6c
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-05-27 12:09:07 +02:00 |
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e6a42a950b
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Fixing travis
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2019-05-27 12:08:51 +02:00 |
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de5f962429
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research.bib
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2019-05-27 12:08:51 +02:00 |
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7ddc21ee5b
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Deterministic PT2 for < 1000 dets
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2019-05-27 12:08:51 +02:00 |
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c376dec776
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Added EPYC config file
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2019-05-27 12:08:51 +02:00 |
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6305e91cdd
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Removed install and uninstall from create_executables_list.sh
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2019-05-27 12:08:51 +02:00 |
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edcdc23d43
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Changed QP2 logo
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2019-05-27 12:08:51 +02:00 |
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137c67c9e8
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Allow qp_edit to increase n_det
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2019-05-27 12:08:51 +02:00 |
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81a3997853
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Added flag for small/large core
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2019-05-27 12:08:50 +02:00 |
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122650e6d9
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Dynamic weights for better selection
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2019-05-27 12:08:50 +02:00 |
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89843eaf0b
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Error msg
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2019-05-27 12:08:50 +02:00 |
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82986ef3de
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Fixing travis
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2019-05-27 12:08:50 +02:00 |
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4a99ad8252
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Removed test in reverse
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2019-05-27 12:08:31 +02:00 |
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b086a3a33c
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Commented index_reverse and acceleration
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2019-05-27 12:08:31 +02:00 |
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7a8f3785a1
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Removed unused variable
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2019-05-27 12:08:31 +02:00 |
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fe47bc818c
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research.bib
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2019-05-27 11:02:52 +02:00 |
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72e4e96ea5
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-05-27 10:46:14 +02:00 |
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d4f3ddcc78
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Deterministic PT2 for < 1000 dets
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2019-05-27 10:46:01 +02:00 |
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d9189285a7
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Added EPYC config file
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2019-05-24 19:25:46 +02:00 |
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Anthony Scemama
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1d33bd119b
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Merge pull request #39 from QuantumPackage/dev-lcpq
Dev lcpq
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2019-05-16 09:28:46 +02:00 |
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a7c467c708
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Removed install and uninstall from create_executables_list.sh
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2019-05-15 16:37:43 +02:00 |
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9f7b159fe1
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Merge branch 'dev-lct' into dev-lcpq
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2019-05-15 16:17:26 +02:00 |
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2702d3b023
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removed eqv -> not
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2019-05-15 16:13:41 +02:00 |
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186ca2434f
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Fixed local.rc
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2019-05-15 16:02:41 +02:00 |
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a0f6165ff3
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Changed QP2 logo
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2019-05-15 15:56:21 +02:00 |
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e85a83bad0
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Allow qp_edit to increase n_det
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2019-05-15 15:46:42 +02:00 |
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c994a8872a
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Added flag for small/large core
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2019-05-15 15:46:23 +02:00 |
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098643d22f
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Dynamic weights for better selection
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2019-05-15 12:29:39 +02:00 |
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662d141cd3
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Error msg
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2019-05-15 11:16:59 +02:00 |
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Emmanuel Giner LCT
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7e679b11b1
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modified core_inact_act_virt.irp.f
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2019-05-10 16:00:04 +02:00 |
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Emmanuel Giner LCT
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514975be09
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-05-09 23:58:52 +02:00 |
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Emmanuel Giner LCT
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cc578279e7
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added rotate mos
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2019-05-09 23:58:36 +02:00 |
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Emmanuel Giner LCT
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6673fc40eb
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modified print_ci_vectors
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2019-05-07 12:14:39 +02:00 |
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Emmanuel Giner LCT
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64b4d5d4d7
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Merge branch 'master' into dev-lct
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2019-05-07 11:17:54 +02:00 |
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Emmanuel Giner LCT
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d8a1fa8ad4
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Merge remote-tracking branch 'origin/dev' into dev-lct
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2019-05-07 11:17:34 +02:00 |
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eginer
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0d2a2fe327
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pseudo check of the symmetry
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2019-04-26 17:56:57 +02:00 |
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eginer
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4fd5c4b75b
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added check_sym
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2019-04-26 17:32:52 +02:00 |
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eginer
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0b3c2804a2
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added check_sym
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2019-04-26 17:31:15 +02:00 |
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Emmanuel Giner
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645148d74c
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updated MO_label.mli
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2019-04-17 17:32:07 +02:00 |
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Alice Cuzzocrea
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f64ce601f5
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Merge branch 'master' of https://github.com/QuantumPackage/qp2
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2019-04-12 13:34:55 +02:00 |
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Alice Cuzzocrea
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9804c8bc6e
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Add -lpthread in configure
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2019-04-12 13:34:17 +02:00 |
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eginer
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d27a53b198
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added MCSCF type (for PETER)
|
2019-04-11 17:04:49 +02:00 |
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68fc52c219
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Fixing travis
|
2019-04-10 19:41:07 +02:00 |
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