Emmanuel Giner LCT
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bee191ee28
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working on casscf
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2019-08-30 16:30:50 +02:00 |
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4a5806a642
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Comments
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2019-08-26 23:12:31 +02:00 |
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cc2e58448e
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Fixed save_natorb
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2019-08-23 15:52:10 +02:00 |
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d1c0d179dc
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We always give max 10k dets in qp_edit. Read-only if more
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2019-08-22 19:43:34 +02:00 |
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00f7397a47
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Faster determinants in OCaml
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2019-08-22 01:03:08 +02:00 |
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0950d03f09
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Improving scaling of pt2 with network
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2019-07-31 20:56:00 +02:00 |
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3a6e9b7a05
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Merge branch 'dev' into casscf
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2019-07-24 13:19:20 +02:00 |
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d8e28e4106
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Merge branch 'dev' into dev-lct
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2019-07-24 13:18:47 +02:00 |
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133a05c683
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Merge branch 'dev' into dev-lcpq
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2019-07-24 13:18:23 +02:00 |
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2db0173057
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Merge branch 'master' into dev
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2019-07-24 13:17:04 +02:00 |
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bf96d8c0c8
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Renamed disk_access_nuclear_repulsion
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2019-07-23 14:54:03 +02:00 |
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Emmanuel Giner LCT
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dfd5f25af7
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put the openmp 2rdm
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2019-07-16 19:51:53 +02:00 |
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Emmanuel Giner LCT
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33b38b5d78
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fixed generators problem for cisd in casscf
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2019-07-15 15:47:48 +02:00 |
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edd2276b75
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Fixed usleep
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2019-07-09 17:33:44 +02:00 |
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1120d572fa
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Cleaning allocation of string
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2019-07-09 17:18:05 +02:00 |
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d9a88399d1
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Merge branch 'master' into dev
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2019-07-09 17:15:41 +02:00 |
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e0b06889c8
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Cleaning
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2019-07-09 17:15:30 +02:00 |
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3763767f77
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Fix bug with deterministic PT2
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2019-07-09 13:40:06 +02:00 |
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Emmanuel Giner
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e7834fa7c5
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beginning to make work
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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
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2019-07-02 13:13:40 +02:00 |
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Emmanuel Giner LCT
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c6e59030de
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all states 2rdm work
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2019-07-02 08:55:51 +02:00 |
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Emmanuel Giner LCT
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7df2c2a20c
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trying to do stuffs in multi state rdms
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2019-07-01 18:30:23 +02:00 |
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Emmanuel Giner LCT
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39da8cad5b
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renamed two-rdm for explicit separation between all states and state average
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2019-07-01 17:49:31 +02:00 |
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Emmanuel Giner LCT
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18ef6ab116
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adding all states routines properly
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2019-07-01 17:33:11 +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 LCT
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3abbef9364
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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
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81e9590f86
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added some missing files
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2019-07-01 15:30:40 +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 |
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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 |
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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 |
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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 |
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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
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2019-06-25 18:53:48 +02:00 |
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328ab2dadf
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All programs merged. Iterations not working
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2019-06-24 17:03:27 +02:00 |
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d29f82c080
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CAS-CI and wdens merged
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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
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2019-06-24 15:32:26 +02:00 |
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03003690ed
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Documentation
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2019-06-21 12:08:58 +02:00 |
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e6eb789ab3
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Dev lcpq (#49)
* Add energy components
* Fixed beta_rs
* Update do_single_excitation
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2019-06-17 17:12:17 -05:00 |
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72f920e111
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Update do_single_excitation
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2019-06-17 19:21:01 +02:00 |
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Emmanuel Giner LCT
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a035f42c76
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modified scan
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2019-06-17 11:59:19 +02:00 |
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Emmanuel Giner LCT
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5d4a51d287
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-06-17 11:37:28 +02:00 |
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Emmanuel Giner LCT
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7bb0f7d963
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working on scan
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2019-06-17 11:37:15 +02:00 |
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9717223a4d
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Fixed beta_rs
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2019-06-17 09:44:01 +02:00 |
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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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a6bff0220f
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added kinetic density
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2019-06-13 19:07:01 +02:00 |
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Emmanuel Giner LCT
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244b130a72
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added scan functional
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2019-06-13 15:58:04 +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
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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 |
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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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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
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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
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2019-03-27 13:14:55 +01:00 |
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Emmanuel Giner
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02968f569e
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fixed bug for dummy atoms X
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2019-03-27 12:56:32 +01:00 |
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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
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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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