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6455b281ff
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Compiles
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2019-06-04 11:56:06 +02:00 |
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a1c9ec2503
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-06-04 11:39:11 +02:00 |
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4a72ca6b12
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Added switch for multiple selection weights, including variance
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2019-06-04 11:20:00 +02:00 |
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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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96c17686b4
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fixed bugs with dummy atom and becke grid
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2019-05-28 18:49:21 +02:00 |
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714d53363e
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Update documentation and qp_set_frozne_core
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2019-05-28 15:39:11 +02:00 |
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7bc6c7e709
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Fixed tests
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2019-05-28 15:39:11 +02:00 |
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926378c1bc
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Fixed tests
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2019-05-28 15:39:11 +02:00 |
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f74e57ddef
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Fixing travis
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2019-05-28 15:39:11 +02:00 |
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3d70b0f9c2
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Deterministic PT2 for < 1000 dets
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2019-05-28 15:39:09 +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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Barthelemy Pradines LCT
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da51f0960b
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-05-27 15:17:26 +02:00 |
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Barthelemy Pradines LCT
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6584a0c707
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added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
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2019-05-27 15:17:10 +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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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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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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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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Pierre Loos
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5e732b0f61
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modified stuffs
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2019-05-23 16:06:37 +02:00 |
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Emmanuel Giner LCT
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35cdb13bd4
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added some stuffs for getting the bielec integrals
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2019-05-20 08:54:39 +02:00 |
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Emmanuel Giner LCT
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a7c1a04840
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added get integral ao with two index only
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2019-05-16 12:18:43 +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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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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cc578279e7
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added rotate mos
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2019-05-09 23:58:36 +02:00 |
|
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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1a9698301d
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Removed test in reverse
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2019-04-10 18:55:01 +02:00 |
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178a8f5760
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Commented index_reverse and acceleration
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2019-04-10 17:19:44 +02:00 |
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Emmanuel Giner
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400427157d
|
added the definition of the input density in the AO basis
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2019-04-09 00:10:01 +02:00 |
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Emmanuel Giner
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1228effa85
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minor modifs
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2019-04-08 16:15:13 +02:00 |
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Emmanuel Giner
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d616e9c566
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add normalize_dm
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2019-03-27 18:29:08 +01:00 |
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Emmanuel Giner
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2cd5694e0f
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fixed bug for X atoms in grid DFT
|
2019-03-27 13:14:55 +01:00 |
|
Emmanuel Giner
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02968f569e
|
fixed bug for dummy atoms X
|
2019-03-27 12:56:32 +01:00 |
|
Emmanuel Giner
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24acfa6938
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Merge branch 'dev' into dev-lct
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2019-03-21 00:14:17 +01:00 |
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Emmanuel Giner
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dec1fe10ba
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Merge remote-tracking branch 'origin/dev' into dev-lct
|
2019-03-21 00:07:03 +01:00 |
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8709ea8202
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Fixed triplet
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2019-03-20 13:39:04 +01:00 |
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dc5568c1cb
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Fixed selection for multiple states
|
2019-03-20 12:49:12 +01:00 |
|
Emmanuel Giner
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b60c235623
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added no core densities
|
2019-03-19 17:09:36 +01:00 |
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f4e305c0a4
|
Doc'
|
2019-03-13 15:56:44 +01:00 |
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9dd8e5b886
|
Merge branch 'dev' into dev-lcpq
|
2019-03-13 15:51:31 +01:00 |
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515925dd7c
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Merge branch 'master' into dev
|
2019-03-13 15:50:45 +01:00 |
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a145334269
|
Removed Core from qp_run
|
2019-03-13 14:44:21 +01:00 |
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