Emmanuel Giner LCT
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294cd677f1
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added EZFIO.cfg and test file for casscf
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2019-10-28 16:11:23 +01:00 |
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Emmanuel Giner LCT
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b470cb6c1e
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state average works
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2019-10-25 17:31:09 +02:00 |
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Emmanuel Giner LCT
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65a5b87a43
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put the correct weight in the 2RDM
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2019-10-25 01:30:30 +02:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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Emmanuel Giner
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7793832613
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tunning the neworbs
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2019-10-23 02:50:11 +02:00 |
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Emmanuel Giner
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99a3071489
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the casscf adapts
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2019-10-23 02:42:17 +02:00 |
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eginer
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b7992a11a9
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working ...
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2019-10-23 00:11:55 +02:00 |
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eginer
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0b6bc9abc1
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not much of improvements ...
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2019-10-22 20:22:54 +02:00 |
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eginer
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713ef176a1
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natural orbitals of the super_ci works
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2019-10-22 20:00:19 +02:00 |
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eginer
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ecc9faa0b9
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super_ci density matrix seems to work
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2019-10-22 19:39:49 +02:00 |
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eginer
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fb73acf38d
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super_ci dm not working
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2019-10-22 18:56:26 +02:00 |
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eginer
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d1145b48db
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added swap_orb.irp.f
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2019-10-22 14:18:25 +02:00 |
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eginer
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9c1932eb04
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fixed casscf
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2019-10-21 19:35:08 +02:00 |
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Emmanuel Giner LCT
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c8cd161162
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trying to fix the casscf
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2019-09-18 13:55:16 +02:00 |
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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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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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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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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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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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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 |
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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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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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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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