Yann Garniron
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aec9872ccb
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removed delta_ij_cancel
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2017-11-21 14:55:31 +01:00 |
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Yann Garniron
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eb5b802bfb
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merged mrcc_sto
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2017-11-20 11:03:58 +01:00 |
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Yann Garniron
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e1fb8eded2
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hardcoded and arbitrary target absolute error for mrcc_zmq
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2017-11-20 10:56:04 +01:00 |
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Yann Garniron
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159b4ce498
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checkpoints were triggered at wrong time
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2017-11-07 15:04:12 +01:00 |
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Yann Garniron
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db5d329062
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corrected small bias - better balanced checkpoints
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2017-11-07 11:46:39 +01:00 |
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Yann Garniron
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19f3671775
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checkpointed mrcc_zmq
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2017-11-06 13:18:23 +01:00 |
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Yann Garniron
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d84fbabb8d
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mrcc_zmq
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2017-10-27 11:14:22 +02:00 |
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Yann Garniron
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2f2840ebb5
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missing files.......
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2017-10-23 09:57:33 +02:00 |
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Yann Garniron
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b5b333904f
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mrcc dressing on first column ; mrcc_stoch estimates energy from dressing
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2017-10-23 09:56:38 +02:00 |
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Yann Garniron
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70543a965f
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delta_cancel was uninitialized
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2017-10-18 15:10:15 +02:00 |
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Yann Garniron
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59976b6c58
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experimental (not working) delta_cancel
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2017-10-17 16:05:51 +02:00 |
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Yann Garniron
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8803659492
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missing file...
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2017-10-12 10:06:25 +02:00 |
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Yann Garniron
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df26d62868
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experimental mrcc_sto
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2017-10-12 10:05:27 +02:00 |
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Yann Garniron
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b5750ed87b
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not very efficient but working mrsc2
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2017-10-06 13:05:57 +02:00 |
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813d8d5e0f
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-25 18:14:36 +02:00 |
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6b6ca9e7b6
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print_integrals_ao
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2017-09-25 18:14:11 +02:00 |
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b157f952fb
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Optimization in selection
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2017-09-25 14:10:20 +02:00 |
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f09bd45885
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Optimization in selection
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2017-09-25 13:23:26 +02:00 |
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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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c8f676166b
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-14 19:53:57 +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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458bda7ee0
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-14 19:34:58 +02:00 |
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52e458602d
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Added Phi_S and Natural transition MOs with thibaudetienne
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2017-09-14 19:34:42 +02:00 |
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7f0f90b442
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-14 18:39:45 +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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0e334e108f
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Manual install of Lapack
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2017-09-14 18:36:21 +02:00 |
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d6b160053d
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Manual install of Lapack
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2017-09-14 18:20:00 +02:00 |
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899a764147
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Manual install of Lapack
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2017-09-14 18:13:20 +02:00 |
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400225bd7b
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travis openblas
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2017-09-14 17:47:09 +02:00 |
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d4f764b84a
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travis gcc-4.9
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2017-09-14 17:35:09 +02:00 |
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f07790632d
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print
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2017-09-14 17:20:42 +02:00 |
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07c7804658
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Fixed itegral8 in CASSD
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2017-09-14 17:16:33 +02:00 |
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Anthony Scemama
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6542a97be4
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Update EZFIO.cfg
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2017-09-14 13:52:32 +02:00 |
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f42ffa7784
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Fixed integral8
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2017-09-14 12:43:18 +02:00 |
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1e40552708
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Cleaning
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2017-09-14 11:36:27 +02:00 |
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091e9a0208
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-13 20:48:33 +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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a7616ebad4
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Fixed OCaml
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2017-09-13 20:41:12 +02:00 |
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972147dc6f
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Fixed MOGuess
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2017-09-13 18:23:20 +02:00 |
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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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202a5ac1a2
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Fixed warning
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2017-09-13 17:24:29 +02:00 |
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a5ff15f459
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Introduced Phi_S
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2017-09-13 16:51:46 +02:00 |
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788b6cfe49
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Fixed Huckel guess
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2017-09-13 10:04:35 +02:00 |
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eed7cc8c14
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Fixed
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2017-09-13 09:06:32 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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fa58b656f8
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Fixed AOs to MOs
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2017-09-11 23:48:52 +02:00 |
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54c4a6ed7b
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Typos
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2017-09-01 14:42:54 +02:00 |
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5ba33d3630
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Updated Git.ml
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2017-09-01 14:34:53 +02:00 |
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f2cb73f006
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Increased integrals cache to 128 MOs
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2017-08-20 12:27:08 +02:00 |
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