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fd93373543
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Working on doc
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2019-01-16 11:47:09 +01:00 |
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ee14509458
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Bug with gortran6
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2019-01-16 00:00:00 +01:00 |
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Emmanuel Giner
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5c8d1523b7
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minor modifs
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2019-01-15 20:19:08 +01:00 |
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d62017af67
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Changed again default of pt2_relative_error
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2019-01-15 15:31:43 +01:00 |
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b1f17b91f8
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Fixed multi-state selection
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2019-01-15 11:44:29 +01:00 |
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5455163c2f
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Changed default to pt2 error = 1.e-3
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2019-01-15 00:49:54 +01:00 |
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fedca82f17
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Merge branch 'toto' of github.com:eginer/quantum_package
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2019-01-14 22:43:18 +01:00 |
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Emmanuel Giner
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7d4690a669
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modified example in grid_becke
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2019-01-14 15:29:01 +01:00 |
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316fb508d5
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Cleaning in scripts
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2019-01-14 15:20:51 +01:00 |
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Emmanuel Giner
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218ccae739
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merge
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2019-01-14 07:29:13 +01:00 |
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78952d6e15
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Optimization
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2019-01-12 22:28:24 +01:00 |
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710198f32f
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Optimmization
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2019-01-12 22:12:59 +01:00 |
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69faa958f6
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Fixed tests
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2019-01-12 15:24:58 +01:00 |
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5b94cf4ad7
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Cleaning
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2019-01-12 11:51:57 +01:00 |
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c312b1de9b
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FIxed HF test
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2019-01-12 11:00:25 +01:00 |
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43a9f7f302
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fixed qp_convert
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2019-01-12 02:41:16 +01:00 |
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cf2fa908e2
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Merge branch 'toto' of github.com:eginer/quantum_package
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2019-01-11 19:58:21 +01:00 |
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Emmanuel Giner
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3725952d59
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fixed bugs
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2019-01-11 19:42:53 +01:00 |
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Emmanuel Giner
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3f7cc67646
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modifs in doc
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2019-01-11 19:37:06 +01:00 |
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815b7b2d18
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Command_line.ml
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2019-01-11 19:10:12 +01:00 |
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Emmanuel Giner
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5cf9f81f4b
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more detailed documentation on the doc of the programs
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2019-01-11 16:20:45 +01:00 |
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Emmanuel Giner
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c53b3ebade
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renaming massive on one e density
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2019-01-09 19:16:58 +01:00 |
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Emmanuel Giner
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e327757118
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fixed rs_ks_scf density
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2019-01-09 18:38:44 +01:00 |
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Anthony Scemama
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83061d4779
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Toto (#89)
* added frozen_orb_scd
* changed save_singles to compute_singles
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2019-01-09 16:01:56 +01:00 |
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Emmanuel Giner
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2425201c81
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changed save_singles to compute_singles
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2019-01-09 15:52:36 +01:00 |
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Emmanuel Giner
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119150710e
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Merge pull request #52 from scemama/master
merge
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2019-01-09 15:34:21 +01:00 |
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b10f6227f3
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Fixed FCI test
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2019-01-09 14:10:16 +01:00 |
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9ed92354a4
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fixed tests
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2019-01-09 13:59:24 +01:00 |
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Emmanuel Giner
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2efdecc167
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Merge pull request #51 from scemama/master
merge
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2019-01-09 12:41:17 +01:00 |
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c0546531ae
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Better estimate of the PT2 memory
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2019-01-09 11:49:08 +01:00 |
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a38b57ac34
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Better estimate of the PT2 memory
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2019-01-09 11:31:59 +01:00 |
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a37c1e3b68
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Remove duplicates in selection buffer
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2019-01-08 19:45:38 +01:00 |
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Emmanuel Giner
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29898effae
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Merge pull request #50 from scemama/master
merge
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2019-01-08 19:16:34 +01:00 |
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a82cbdb22e
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Fixed fci
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2019-01-08 19:02:04 +01:00 |
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Emmanuel Giner
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b7ab24aea2
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Merge pull request #49 from scemama/master
merge
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2019-01-08 11:54:10 +01:00 |
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c3326e5a5b
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Optim in PT2
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2019-01-07 18:08:38 +01:00 |
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Emmanuel Giner
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45116ad60f
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Merge pull request #48 from scemama/master
Stochastic CIPSI
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2019-01-07 17:36:27 +01:00 |
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Emmanuel Giner
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b2b73671b4
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added frozen_orb_scd
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2019-01-07 17:34:35 +01:00 |
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9aee7fab76
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Added FCI tests
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2019-01-07 16:16:56 +01:00 |
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d90e7e33d6
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Cleaned dgemm
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2019-01-07 11:30:48 +01:00 |
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c48b0fa6f7
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Merge branch 'toto' of git://github.com/eginer/quantum_package
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2019-01-07 01:43:56 +01:00 |
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bab351a241
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Fixed tests
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2019-01-07 01:31:24 +01:00 |
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7258f78305
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Improved KSRS, but tests fail
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2019-01-07 01:19:01 +01:00 |
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3c5951c8e1
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Error in tests
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2019-01-07 00:50:25 +01:00 |
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f88bbbf11a
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Documentation
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2019-01-07 00:39:54 +01:00 |
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61bc71a1c6
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Shortened tests for Travis
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2019-01-07 00:25:08 +01:00 |
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Emmanuel Giner
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6e6a165610
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changed tests in rs_ks_scf
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2019-01-06 21:16:09 +01:00 |
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Emmanuel Giner
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6c9d4c3e21
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Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
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2019-01-06 20:45:13 +01:00 |
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Emmanuel Giner
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55d34c1fc9
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minor changes
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2019-01-06 20:43:28 +01:00 |
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e3a0722796
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Stochastic selection work
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2019-01-06 16:14:45 +01:00 |
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