Emmanuel Giner
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570a710de5
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renamed two rdm
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2020-03-22 17:21:49 +01:00 |
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Emmanuel Giner
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6b282c042c
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all 2rdm clean and work with openmp
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2020-03-22 17:15:39 +01:00 |
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Emmanuel Giner
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d96108f772
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openmp for multi state 2rdm work
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2020-03-20 22:20:12 +01:00 |
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Emmanuel Giner
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d7b2714521
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alpha beta 2rdm work for openmp
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2020-03-20 20:32:16 +01:00 |
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Emmanuel Giner
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27ab9ed2d7
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alpha alpha 2rdm work for openmp
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2020-03-20 20:22:48 +01:00 |
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Emmanuel Giner
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068c3fa027
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beginning to put openmp in all_states 2rdm
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2020-03-20 14:36:52 +01:00 |
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Emmanuel Giner
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d04774c435
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still cleaning in two_body_rdm
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2020-03-20 14:30:46 +01:00 |
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Emmanuel Giner
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244831673d
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openmp version of state average dm work
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2020-03-20 11:04:36 +01:00 |
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Emmanuel Giner
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cac0146fe9
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orb range routines omp seem to work
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2020-03-20 10:41:03 +01:00 |
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Emmanuel Giner
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c3f181c454
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only active and full 2 rdms are ok
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2020-03-19 15:57:49 +01:00 |
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Emmanuel Giner
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3e0ada9538
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beginning the cleaning of two_body_rdm
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2020-03-18 15:13:49 +01:00 |
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ced612bd06
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Shortened file names
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2019-10-28 18:24:48 +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
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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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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 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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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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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 |
|
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 |
|
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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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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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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