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5cb411d364
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Add energy components
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2019-06-17 09:39:05 +02:00 |
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Emmanuel Giner LCT
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f877b41ef5
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added kinetic density
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2019-06-15 00:45:51 +02:00 |
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Emmanuel Giner LCT
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35f7f7b773
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added scan functional
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2019-06-15 00:45:51 +02:00 |
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191d8ff0af
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Added qp_tunnel
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2019-06-15 00:43:09 +02:00 |
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6479c294e8
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Updated documentation
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2019-06-15 00:29:13 +02:00 |
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Emmanuel Giner LCT
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de0802a56d
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Merge branch 'dev-lcpq' into dev-lct
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2019-06-08 16:39:38 +02:00 |
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Emmanuel Giner LCT
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ff4f6d1c98
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modifs in ec_lyp
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2019-06-08 16:39:12 +02:00 |
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c7dedf49ed
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More efficient multi-state selection
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2019-06-08 15:14:57 +02:00 |
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c7ef5fc8c7
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Fixed tests
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2019-06-05 18:57:17 +02:00 |
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3c6b417ae7
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Type conversion
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2019-06-05 18:00:04 +02:00 |
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8a127a9bab
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added selection_weight to fci slave
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2019-06-05 17:34:36 +02:00 |
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b71579ab43
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Moved print_e_components
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2019-06-05 16:17:53 +02:00 |
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7c285bddf3
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Printing of components of energy:
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2019-06-05 15:38:05 +02:00 |
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453cfa0b65
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Improved weights
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2019-06-05 15:07:36 +02:00 |
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Emmanuel Giner LCT
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71c186e67a
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added gradients of the squared of the total density
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2019-06-04 19:35:09 +02:00 |
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04ca07a540
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Modified weighted selection for exp
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2019-06-04 18:13:52 +02:00 |
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f514ba0acd
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Fixed bug in deterministic variance
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2019-06-04 18:11:50 +02:00 |
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bd9816d6e3
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Fixed ZMQ stalling because of pseudo_sym
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2019-06-04 18:10:56 +02:00 |
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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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Barthelemy Pradines LCT
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4093466b95
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fixed little bug
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2019-05-31 17:43:05 +02:00 |
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Barthelemy Pradines LCT
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419681278b
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-05-31 17:37:43 +02:00 |
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Barthelemy Pradines LCT
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e13175e328
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added regular_range_Hartree_operator
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2019-05-31 17:36:16 +02:00 |
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Emmanuel Giner LCT
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f343b5c00a
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Merge branch 'dev-lcpq' into dev-lct
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2019-05-31 15:35:35 +02:00 |
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Emmanuel Giner LCT
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9acc90d659
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-05-31 15:35:01 +02:00 |
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Emmanuel Giner LCT
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76ead1cdfb
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added ec_lyp
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2019-05-28 19:31:47 +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
|
da51f0960b
|
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
|
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 |
|
Pierre Loos
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5e732b0f61
|
modified stuffs
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2019-05-23 16:06:37 +02:00 |
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Emmanuel Giner LCT
|
35cdb13bd4
|
added some stuffs for getting the bielec integrals
|
2019-05-20 08:54:39 +02:00 |
|
Emmanuel Giner LCT
|
a7c1a04840
|
added get integral ao with two index only
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2019-05-16 12:18:43 +02:00 |
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