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a6c95879de
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Merge pull request #50 from QuantumPackage/bugfix
Fix bug with deterministic PT2
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2019-07-09 14:34:11 +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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3967b197fa
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Biblio
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2019-07-03 08:29:59 +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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cfaa8be875
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Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
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2019-07-01 16:31:54 +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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d9b9190c06
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Merge branch 'dev' into casscf
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2019-07-01 12:15:23 +02:00 |
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4f7eefccfd
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-07-01 12:15:04 +02:00 |
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2794b889d5
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Fixed travis
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2019-07-01 12:14:52 +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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