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a289df5503
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Updated OCaml
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2018-10-17 19:27:58 +02:00 |
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bfa9fa8637
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Cleaned one-electron integrals
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2018-10-17 18:51:41 +02:00 |
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6ba232251c
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EZFIO file in Bk
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2018-06-27 15:42:44 +02:00 |
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df5fee1647
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Merge lpqsv26:~/quantum_package
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2018-06-25 14:23:41 +02:00 |
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ca263297bf
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Fixed selection
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2018-06-25 14:18:46 +02:00 |
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0cc458a23f
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Occupation numbers in EZFIO
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2018-06-19 11:14:44 +02:00 |
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c48623a5c9
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Fixed parallelization bugs
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2018-06-08 01:20:31 +02:00 |
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c46635c5ed
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Tuning
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2018-06-06 21:21:42 +02:00 |
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ace711ae14
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Parallel bugs fixed
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2018-06-05 17:51:10 +02:00 |
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de1791f9d6
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Find_pi_space updated
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2018-05-25 14:47:05 +02:00 |
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25f7e47ef1
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qp_find_pi_space -apply
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2018-05-24 23:50:56 +02:00 |
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142a2d25fa
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Allow lowercase in symmetries
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2018-05-24 22:53:59 +02:00 |
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29ce56067d
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Merge branch 'LCPQ-master'
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2018-05-09 12:23:08 +02:00 |
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91eb591572
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Changes for OCaml zmq-5.0
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2018-05-09 12:22:54 +02:00 |
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9825326238
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Merge branch 'LCPQ-master'
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2018-05-09 11:32:42 +02:00 |
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1311fd72bd
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Changes for OCaml zmq-5.0
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2018-05-09 11:31:32 +02:00 |
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85bb6ac5f4
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Added barycentric PT
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2018-04-12 15:49:41 +02:00 |
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f3a79c2316
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Barycentric energy
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2018-04-12 15:29:44 +02:00 |
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5a8ab847b9
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Multistate dressing OK
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2018-03-23 13:47:47 +01:00 |
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ab0eb1256b
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Fixed state_average_weight.gz different from array
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2018-02-15 12:00:45 +01:00 |
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d1a1c359f4
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Missing file
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2018-02-09 15:55:21 +01:00 |
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5f6349e7ac
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Generalized Davdison for dressed methods
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2018-02-08 17:48:47 +01:00 |
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Anthony Scemama
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61e65babd3
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Fix for #227 (#228)
* Fixes #223
* Upgrade to OCaml 4.06 and Core 0.10
* Fixes #223 (#226) (#61)
* Fixed qp_edit
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2018-01-22 02:45:17 +01:00 |
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35708de944
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Upgrade to OCaml 4.06 and Core 0.10
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2018-01-22 01:20:06 +01:00 |
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792288600d
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Minor changes
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2018-01-05 15:31:08 +01:00 |
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ee8d6db3c1
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Correct end of line in basis file
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2017-12-29 16:06:35 +01:00 |
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49d85cf27c
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State-average weights and Zsh fix
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2017-12-21 22:59:27 +01:00 |
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28afcc8c59
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Fixes #211
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2017-12-19 09:59:46 +01:00 |
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e837d7d2ad
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Compiles
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2017-12-18 14:31:45 +01:00 |
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864a2955e1
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capitalize_ascii
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2017-12-18 14:07:17 +01:00 |
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0c190934a8
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Format in pseudo
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2017-12-01 13:27:34 +01:00 |
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f448c37461
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Overlap of multiple states
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2017-11-30 18:01:27 +01:00 |
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2e5752f8f5
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Parallelism OK with 50 nodes
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2017-11-29 19:10:27 +01:00 |
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4a7a80679b
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Control in put/get
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2017-11-29 13:53:24 +01:00 |
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140a8e30fd
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Added control ID in zmq_state
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2017-11-29 12:49:26 +01:00 |
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3ac2e2d8c3
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Fixed CISD
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2017-11-29 10:06:55 +01:00 |
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d680c85b8c
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Parallelism OK
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2017-11-28 15:51:21 +01:00 |
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68967d2101
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Improved Parallelism
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2017-11-27 23:18:18 +01:00 |
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a9aeda4958
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Packed tasks for PT2 stoch
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2017-11-27 19:44:29 +01:00 |
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fa7505ceca
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Fixed qp_run
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2017-11-27 17:18:14 +01:00 |
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5fcb1e455e
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FIxed travis
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2017-11-27 16:31:00 +01:00 |
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514b13bc2f
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Introduced put/get in OCaml
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2017-11-26 23:47:19 +01:00 |
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9a0654c17d
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Error messages
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2017-11-24 01:02:53 +01:00 |
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334f165ff1
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First MPI tests seem OK
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2017-11-22 17:07:16 +01:00 |
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31557a1180
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Bohr possible in xyz
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2017-11-20 12:25:12 +01:00 |
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9776667a3a
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README
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2017-09-20 12:48:37 +02:00 |
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f3501a2eda
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Added qp_find_pi_space.ml
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2017-09-19 18:59:32 +02:00 |
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873112cb84
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Fixed overlap in Ocaml
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2017-09-14 19:35:38 +02:00 |
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7c8f56bd06
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Fixed qp_overlap_of_wf.ml
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2017-09-14 18:39:40 +02:00 |
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2da264acd1
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Fixed OCaml
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2017-09-13 20:44:12 +02:00 |
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