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1db247b27e
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n_core -> n_core_inactive
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2019-07-02 22:52:47 +02:00 |
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e69b2d6b25
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Cleaning in bitmasks
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2019-07-02 13:13:40 +02:00 |
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e42a4d8fc5
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Minor changes
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2019-07-01 17:20:09 +02:00 |
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Emmanuel Giner
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3c9728be99
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comments
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2019-06-29 17:34:20 +02:00 |
|
Emmanuel Giner
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57eabff675
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added documentation for the two-rdm
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2019-06-29 17:29:32 +02:00 |
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Emmanuel Giner
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78fe995f55
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getting there with active orbitals
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2019-06-28 20:45:07 +02:00 |
|
eginer
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de7e1f7095
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added test for energy
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2019-06-28 16:51:16 +02:00 |
|
eginer
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c90c49b56c
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beginning to do it directly in physicist
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2019-06-28 15:55:32 +02:00 |
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eginer
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e9724fa8c7
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beginning to work on general routine for 2rdm
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2019-06-28 15:17:04 +02:00 |
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4445ac6c60
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Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
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2019-06-28 01:16:12 +02:00 |
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d742bdd655
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Cleaning
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2019-06-28 00:06:51 +02:00 |
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a4d2e39978
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Minor fix
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2019-06-28 00:04:12 +02:00 |
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ae3a4929b6
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Using fast 2RDM s
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2019-06-27 23:59:21 +02:00 |
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82bbf95fea
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Fixed small bugs
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2019-06-27 23:46:30 +02:00 |
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92e44f53ba
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Fixed small bugs
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2019-06-27 23:06:35 +02:00 |
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3e38912dcb
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indentation
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2019-06-27 22:52:32 +02:00 |
|
Emmanuel Giner
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9bb66d5b3a
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added the RDMS
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2019-06-27 18:23:28 +02:00 |
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2ef517488c
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Optimized 1rdm
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2019-06-26 01:43:16 +02:00 |
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a128c20afa
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CASSCF works
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2019-06-26 00:58:17 +02:00 |
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5902f3231e
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Cleaned neworbs
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2019-06-26 00:23:23 +02:00 |
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6531181316
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More cleaning
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2019-06-25 19:10:50 +02:00 |
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26be853c18
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Cleaning
|
2019-06-25 18:53:48 +02:00 |
|
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328ab2dadf
|
All programs merged. Iterations not working
|
2019-06-24 17:03:27 +02:00 |
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d29f82c080
|
CAS-CI and wdens merged
|
2019-06-24 16:42:16 +02:00 |
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33f070ab04
|
CAS-CI works
|
2019-06-24 15:37:09 +02:00 |
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2f340f4841
|
CAS-CI with no vvvv
|
2019-06-24 15:32:26 +02:00 |
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03003690ed
|
Documentation
|
2019-06-21 12:08:58 +02:00 |
|
|
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72f920e111
|
Update do_single_excitation
|
2019-06-17 19:21:01 +02:00 |
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|
|
9717223a4d
|
Fixed beta_rs
|
2019-06-17 09:44:01 +02:00 |
|
|
|
5cb411d364
|
Add energy components
|
2019-06-17 09:39:05 +02:00 |
|
Emmanuel Giner LCT
|
f877b41ef5
|
added kinetic density
|
2019-06-15 00:45:51 +02:00 |
|
Emmanuel Giner LCT
|
35f7f7b773
|
added scan functional
|
2019-06-15 00:45:51 +02:00 |
|
|
|
191d8ff0af
|
Added qp_tunnel
|
2019-06-15 00:43:09 +02:00 |
|
|
|
6479c294e8
|
Updated documentation
|
2019-06-15 00:29:13 +02:00 |
|
Emmanuel Giner LCT
|
de0802a56d
|
Merge branch 'dev-lcpq' into dev-lct
|
2019-06-08 16:39:38 +02:00 |
|
Emmanuel Giner LCT
|
ff4f6d1c98
|
modifs in ec_lyp
|
2019-06-08 16:39:12 +02:00 |
|
|
|
c7dedf49ed
|
More efficient multi-state selection
|
2019-06-08 15:14:57 +02:00 |
|
|
|
c7ef5fc8c7
|
Fixed tests
|
2019-06-05 18:57:17 +02:00 |
|
|
|
3c6b417ae7
|
Type conversion
|
2019-06-05 18:00:04 +02:00 |
|
|
|
8a127a9bab
|
added selection_weight to fci slave
|
2019-06-05 17:34:36 +02:00 |
|
|
|
b71579ab43
|
Moved print_e_components
|
2019-06-05 16:17:53 +02:00 |
|
|
|
7c285bddf3
|
Printing of components of energy:
|
2019-06-05 15:38:05 +02:00 |
|
|
|
453cfa0b65
|
Improved weights
|
2019-06-05 15:07:36 +02:00 |
|
Emmanuel Giner LCT
|
71c186e67a
|
added gradients of the squared of the total density
|
2019-06-04 19:35:09 +02:00 |
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|
|
04ca07a540
|
Modified weighted selection for exp
|
2019-06-04 18:13:52 +02:00 |
|
|
|
f514ba0acd
|
Fixed bug in deterministic variance
|
2019-06-04 18:11:50 +02:00 |
|
|
|
bd9816d6e3
|
Fixed ZMQ stalling because of pseudo_sym
|
2019-06-04 18:10:56 +02:00 |
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|
|
6455b281ff
|
Compiles
|
2019-06-04 11:56:06 +02:00 |
|
|
|
a1c9ec2503
|
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
|
2019-06-04 11:39:11 +02:00 |
|
|
|
4a72ca6b12
|
Added switch for multiple selection weights, including variance
|
2019-06-04 11:20:00 +02:00 |
|
