Emmanuel Giner LCT
|
33b38b5d78
|
fixed generators problem for cisd in casscf
|
2019-07-15 15:47:48 +02:00 |
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edd2276b75
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Fixed usleep
|
2019-07-09 17:33:44 +02:00 |
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1120d572fa
|
Cleaning allocation of string
|
2019-07-09 17:18:05 +02:00 |
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d9a88399d1
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Merge branch 'master' into dev
|
2019-07-09 17:15:41 +02:00 |
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e0b06889c8
|
Cleaning
|
2019-07-09 17:15:30 +02:00 |
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3763767f77
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Fix bug with deterministic PT2
|
2019-07-09 13:40:06 +02:00 |
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Emmanuel Giner
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e7834fa7c5
|
beginning to make work
|
2019-07-08 13:13:48 +02:00 |
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3f69f95275
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Optimized Hessian
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2019-07-06 02:17:07 +02:00 |
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970fd8837a
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OpenMP in Hessian
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2019-07-06 01:04:50 +02:00 |
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a744bc30d4
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Fast 4-idx transformation
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2019-07-05 23:54:08 +02:00 |
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0336738109
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Working on fast integrals
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2019-07-05 18:50:22 +02:00 |
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Emmanuel Giner
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53eb7f5531
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compiles
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2019-07-05 15:48:31 +02:00 |
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Emmanuel Giner
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b1c7c121b2
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working on pert rdms
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2019-07-05 15:39:27 +02:00 |
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Emmanuel Giner
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25b20651ba
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fixed compilation bugs
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2019-07-05 13:36:53 +02:00 |
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Emmanuel Giner
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fd118fcc75
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beginning to compute perturbative rdm
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2019-07-05 13:05:11 +02:00 |
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Emmanuel Giner
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62f82b03c0
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OPENMP TWO-RDM
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2019-07-05 10:31:02 +02:00 |
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Emmanuel Giner
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e3779e3c63
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bug fixed in openmp 2 rdms
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2019-07-04 18:04:43 +02:00 |
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Emmanuel Giner
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887afe97b4
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two rdm seems to work with buffer, ready for openmp
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2019-07-04 17:34:56 +02:00 |
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Emmanuel Giner
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59aaf3806d
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the alpha/beta single work
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2019-07-04 16:43:08 +02:00 |
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Emmanuel Giner
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919662ee0b
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beginning to rewrite two_rdm
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2019-07-04 16:16:57 +02:00 |
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Emmanuel Giner
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a599079240
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Merge branch 'casscf' into dev-lct
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2019-07-04 14:28:34 +02:00 |
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Emmanuel Giner LCT
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55286d7889
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improvement in casscf with CISD, CISDTQ and so on
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2019-07-04 00:40:02 +02:00 |
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932befb2bb
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Properly ordered natural MOs
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2019-07-04 00:22:44 +02:00 |
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62ef1526a2
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OpenMP in bielec construction
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2019-07-03 21:48:01 +02:00 |
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721f5a662b
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OpenMP in 4idx
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2019-07-03 21:38:40 +02:00 |
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1018c686a9
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dgemm
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2019-07-03 20:34:09 +02:00 |
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21dc0f5380
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dgemm
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2019-07-03 08:58:30 +02:00 |
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0c2bf90cc5
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DGEMM in 4-idx natorb
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2019-07-03 01:08:48 +02:00 |
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05df77ddb8
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Fixed previous commit
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2019-07-02 23:30:36 +02:00 |
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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
|
2019-07-02 13:13:40 +02:00 |
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Emmanuel Giner LCT
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c6e59030de
|
all states 2rdm work
|
2019-07-02 08:55:51 +02:00 |
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Emmanuel Giner LCT
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7df2c2a20c
|
trying to do stuffs in multi state rdms
|
2019-07-01 18:30:23 +02:00 |
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Emmanuel Giner LCT
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39da8cad5b
|
renamed two-rdm for explicit separation between all states and state average
|
2019-07-01 17:49:31 +02:00 |
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Emmanuel Giner LCT
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18ef6ab116
|
adding all states routines properly
|
2019-07-01 17:33:11 +02:00 |
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e42a4d8fc5
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Minor changes
|
2019-07-01 17:20:09 +02:00 |
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Emmanuel Giner LCT
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3abbef9364
|
Merge remote-tracking branch 'origin/casscf' into dev-lct
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2019-07-01 15:32:50 +02:00 |
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Emmanuel Giner LCT
|
81e9590f86
|
added some missing files
|
2019-07-01 15:30:40 +02:00 |
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Emmanuel Giner
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3c9728be99
|
comments
|
2019-06-29 17:34:20 +02:00 |
|
Emmanuel Giner
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57eabff675
|
added documentation for the two-rdm
|
2019-06-29 17:29:32 +02:00 |
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Emmanuel Giner
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78fe995f55
|
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
|
2019-06-28 16:51:16 +02:00 |
|
eginer
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c90c49b56c
|
beginning to do it directly in physicist
|
2019-06-28 15:55:32 +02:00 |
|
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
|
2019-06-28 00:06:51 +02:00 |
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a4d2e39978
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Minor fix
|
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
|
2019-06-27 23:06:35 +02:00 |
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3e38912dcb
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indentation
|
2019-06-27 22:52:32 +02:00 |
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Emmanuel Giner
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9bb66d5b3a
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added the RDMS
|
2019-06-27 18:23:28 +02:00 |
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2ef517488c
|
Optimized 1rdm
|
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
|
Cleaned neworbs
|
2019-06-26 00:23:23 +02:00 |
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6531181316
|
More cleaning
|
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
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All programs merged. Iterations not working
|
2019-06-24 17:03:27 +02:00 |
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d29f82c080
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CAS-CI and wdens merged
|
2019-06-24 16:42:16 +02:00 |
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33f070ab04
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CAS-CI works
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2019-06-24 15:37:09 +02:00 |
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2f340f4841
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CAS-CI with no vvvv
|
2019-06-24 15:32:26 +02:00 |
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03003690ed
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Documentation
|
2019-06-21 12:08:58 +02:00 |
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e6eb789ab3
|
Dev lcpq (#49)
* Add energy components
* Fixed beta_rs
* Update do_single_excitation
|
2019-06-17 17:12:17 -05:00 |
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72f920e111
|
Update do_single_excitation
|
2019-06-17 19:21:01 +02:00 |
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Emmanuel Giner LCT
|
a035f42c76
|
modified scan
|
2019-06-17 11:59:19 +02:00 |
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Emmanuel Giner LCT
|
5d4a51d287
|
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
|
2019-06-17 11:37:28 +02:00 |
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Emmanuel Giner LCT
|
7bb0f7d963
|
working on scan
|
2019-06-17 11:37:15 +02:00 |
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9717223a4d
|
Fixed beta_rs
|
2019-06-17 09:44:01 +02:00 |
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5cb411d364
|
Add energy components
|
2019-06-17 09:39:05 +02:00 |
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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 |
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191d8ff0af
|
Added qp_tunnel
|
2019-06-15 00:43:09 +02:00 |
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6479c294e8
|
Updated documentation
|
2019-06-15 00:29:13 +02:00 |
|
Emmanuel Giner LCT
|
a6bff0220f
|
added kinetic density
|
2019-06-13 19:07:01 +02:00 |
|
Emmanuel Giner LCT
|
244b130a72
|
added scan functional
|
2019-06-13 15:58:04 +02:00 |
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Emmanuel Giner LCT
|
de0802a56d
|
Merge branch 'dev-lcpq' into dev-lct
|
2019-06-08 16:39:38 +02:00 |
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Emmanuel Giner LCT
|
ff4f6d1c98
|
modifs in ec_lyp
|
2019-06-08 16:39:12 +02:00 |
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c7dedf49ed
|
More efficient multi-state selection
|
2019-06-08 15:14:57 +02:00 |
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c7ef5fc8c7
|
Fixed tests
|
2019-06-05 18:57:17 +02:00 |
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3c6b417ae7
|
Type conversion
|
2019-06-05 18:00:04 +02:00 |
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8a127a9bab
|
added selection_weight to fci slave
|
2019-06-05 17:34:36 +02:00 |
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b71579ab43
|
Moved print_e_components
|
2019-06-05 16:17:53 +02:00 |
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7c285bddf3
|
Printing of components of energy:
|
2019-06-05 15:38:05 +02:00 |
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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 |
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|
f514ba0acd
|
Fixed bug in deterministic variance
|
2019-06-04 18:11:50 +02:00 |
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|
|
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 |
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a1c9ec2503
|
Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
|
2019-06-04 11:39:11 +02:00 |
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4a72ca6b12
|
Added switch for multiple selection weights, including variance
|
2019-06-04 11:20:00 +02:00 |
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ce0a5f4e70
|
Added selection factor
|
2019-06-04 11:16:20 +02:00 |
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e53e7585f9
|
Fixed rPT2 small bug
|
2019-06-04 11:15:43 +02:00 |
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fedc20dc31
|
rPT2 matching instead of pt2 matching
|
2019-06-04 11:14:42 +02:00 |
|
Barthelemy Pradines LCT
|
4093466b95
|
fixed little bug
|
2019-05-31 17:43:05 +02:00 |
|
Barthelemy Pradines LCT
|
419681278b
|
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
|
2019-05-31 17:37:43 +02:00 |
|
Barthelemy Pradines LCT
|
e13175e328
|
added regular_range_Hartree_operator
|
2019-05-31 17:36:16 +02:00 |
|
Emmanuel Giner LCT
|
f343b5c00a
|
Merge branch 'dev-lcpq' into dev-lct
|
2019-05-31 15:35:35 +02:00 |
|
Emmanuel Giner LCT
|
9acc90d659
|
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
|
2019-05-31 15:35:01 +02:00 |
|
Emmanuel Giner LCT
|
76ead1cdfb
|
added ec_lyp
|
2019-05-28 19:31:47 +02:00 |
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96c17686b4
|
fixed bugs with dummy atom and becke grid
|
2019-05-28 18:49:21 +02:00 |
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|
|
714d53363e
|
Update documentation and qp_set_frozne_core
|
2019-05-28 15:39:11 +02:00 |
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7bc6c7e709
|
Fixed tests
|
2019-05-28 15:39:11 +02:00 |
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|
|
926378c1bc
|
Fixed tests
|
2019-05-28 15:39:11 +02:00 |
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f74e57ddef
|
Fixing travis
|
2019-05-28 15:39:11 +02:00 |
|
|
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3d70b0f9c2
|
Deterministic PT2 for < 1000 dets
|
2019-05-28 15:39:09 +02:00 |
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b5111d0f62
|
Update documentation and qp_set_frozne_core
|
2019-05-28 10:23:50 +02:00 |
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2a2d1050b5
|
Fixed tests
|
2019-05-27 19:03:58 +02:00 |
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|
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d1716a8994
|
Fixed tests
|
2019-05-27 18:11:21 +02:00 |
|
Barthelemy Pradines LCT
|
da51f0960b
|
Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
|
2019-05-27 15:17:26 +02:00 |
|
Barthelemy Pradines LCT
|
6584a0c707
|
added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
|
2019-05-27 15:17:10 +02:00 |
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|
|
e6a42a950b
|
Fixing travis
|
2019-05-27 12:08:51 +02:00 |
|
|
|
7ddc21ee5b
|
Deterministic PT2 for < 1000 dets
|
2019-05-27 12:08:51 +02:00 |
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|
122650e6d9
|
Dynamic weights for better selection
|
2019-05-27 12:08:50 +02:00 |
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|
89843eaf0b
|
Error msg
|
2019-05-27 12:08:50 +02:00 |
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|
4a99ad8252
|
Removed test in reverse
|
2019-05-27 12:08:31 +02:00 |
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|
b086a3a33c
|
Commented index_reverse and acceleration
|
2019-05-27 12:08:31 +02:00 |
|
Pierre Loos
|
5e732b0f61
|
modified stuffs
|
2019-05-23 16:06:37 +02:00 |
|
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
|
2019-05-16 12:18:43 +02:00 |
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|
|
9f7b159fe1
|
Merge branch 'dev-lct' into dev-lcpq
|
2019-05-15 16:17:26 +02:00 |
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|
098643d22f
|
Dynamic weights for better selection
|
2019-05-15 12:29:39 +02:00 |
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|
|
662d141cd3
|
Error msg
|
2019-05-15 11:16:59 +02:00 |
|
Emmanuel Giner LCT
|
7e679b11b1
|
modified core_inact_act_virt.irp.f
|
2019-05-10 16:00:04 +02:00 |
|
Emmanuel Giner LCT
|
cc578279e7
|
added rotate mos
|
2019-05-09 23:58:36 +02:00 |
|
eginer
|
0d2a2fe327
|
pseudo check of the symmetry
|
2019-04-26 17:56:57 +02:00 |
|
eginer
|
4fd5c4b75b
|
added check_sym
|
2019-04-26 17:32:52 +02:00 |
|
eginer
|
0b3c2804a2
|
added check_sym
|
2019-04-26 17:31:15 +02:00 |
|
|
|
1a9698301d
|
Removed test in reverse
|
2019-04-10 18:55:01 +02:00 |
|
|
|
178a8f5760
|
Commented index_reverse and acceleration
|
2019-04-10 17:19:44 +02:00 |
|
Emmanuel Giner
|
400427157d
|
added the definition of the input density in the AO basis
|
2019-04-09 00:10:01 +02:00 |
|
Emmanuel Giner
|
1228effa85
|
minor modifs
|
2019-04-08 16:15:13 +02:00 |
|
Emmanuel Giner
|
d616e9c566
|
add normalize_dm
|
2019-03-27 18:29:08 +01:00 |
|
Emmanuel Giner
|
2cd5694e0f
|
fixed bug for X atoms in grid DFT
|
2019-03-27 13:14:55 +01:00 |
|
Emmanuel Giner
|
02968f569e
|
fixed bug for dummy atoms X
|
2019-03-27 12:56:32 +01:00 |
|
Emmanuel Giner
|
24acfa6938
|
Merge branch 'dev' into dev-lct
|
2019-03-21 00:14:17 +01:00 |
|
Emmanuel Giner
|
dec1fe10ba
|
Merge remote-tracking branch 'origin/dev' into dev-lct
|
2019-03-21 00:07:03 +01:00 |
|
|
|
8709ea8202
|
Fixed triplet
|
2019-03-20 13:39:04 +01:00 |
|
|
|
dc5568c1cb
|
Fixed selection for multiple states
|
2019-03-20 12:49:12 +01:00 |
|
Emmanuel Giner
|
b60c235623
|
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
|
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 |
|
|
|
a38148cc4d
|
run_slave_cipsi was wrongly commented out
|
2019-03-13 14:42:07 +01:00 |
|
Emmanuel Giner
|
e553d8c5ba
|
merging
|
2019-03-12 16:28:51 +01:00 |
|
Emmanuel Giner
|
e124406413
|
bug fixed in dev-lct
|
2019-03-12 16:27:48 +01:00 |
|
eginer
|
1f647c595d
|
added swap_mos.irp.f
|
2019-03-11 12:22:44 +01:00 |
|
Emmanuel Giner
|
8705a7d5f7
|
added sort_by_fock_energies.irp.f
|
2019-03-08 18:12:15 +01:00 |
|
Barthélémy Pradines
|
adbb78a5ff
|
fixed h_core energy for multistate
|
2019-03-08 16:14:43 +01:00 |
|
