Emmanuel Giner
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1e2ad83cee
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Merge pull request #55 from scemama/master
merge
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2019-01-14 23:16:33 +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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bb87884c96
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Coding conventions
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2019-01-14 22:40:27 +01:00 |
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1ed1733332
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Improved qp completion
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2019-01-14 22:37:24 +01:00 |
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cd7d0280d7
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Fixed options
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2019-01-14 19:52:41 +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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2ad39fae6a
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Update doc for qp_run
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2019-01-13 14:57:53 +01:00 |
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54a5e30c1d
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fixed qp_export_as_tgz
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2019-01-13 14:43:58 +01:00 |
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245d51d118
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Improved irpf90 installation
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2019-01-13 14:22:10 +01:00 |
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b83ab276ad
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Update qp_export_as_tgz
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2019-01-13 13:47:05 +01:00 |
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82ffea992d
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Fixed qpsh on CALMIP
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2019-01-13 00:03:11 +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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43c42b05e5
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Can extract multiple states
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2019-01-11 19:49:48 +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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a30f05b660
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Merge branch 'toto' of https://github.com/eginer/quantum_package into toto
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2019-01-11 16:21:23 +01:00 |
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Emmanuel Giner
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c1bb8278e9
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modify the doc
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2019-01-11 16:21:19 +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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42b287aa2a
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TODO
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2019-01-11 12:21:25 +01:00 |
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Emmanuel Giner
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b52bf0fd31
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TODO
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2019-01-11 12:21:02 +01:00 |
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eginer
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b99d4ba797
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modified the doc
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2019-01-10 18:57:58 +01:00 |
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Emmanuel Giner
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443a0f59e5
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Merge pull request #53 from scemama/master
merge
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2019-01-10 17:55:41 +01:00 |
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eginer
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7bee661166
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merged
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2019-01-10 17:54:30 +01:00 |
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eginer
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eedab7f7df
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merged
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2019-01-10 17:54:09 +01:00 |
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eginer
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9f9f7d7870
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changes
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2019-01-10 17:52:54 +01:00 |
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c4a0ccbd3e
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Merge branch 'toto' of github.com:eginer/quantum_package
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2019-01-10 09:05:08 +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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Thomas Applencourt
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314e98a0d1
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Little refractoring (#88)
* Fix header
* little refractoring
* Follow good bash rules
* Update ifort.cfg
* One liners
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2019-01-09 16:00:56 +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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ce325c71e9
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Fixed paths.rc
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2019-01-09 11:56:59 +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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bd72bace4e
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Doc
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2019-01-09 02:45:13 +01:00 |
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4258a7a6f2
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Added qpsh, the QP shell
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2019-01-09 02:44:30 +01:00 |
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0c02733cde
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Fixed ocaml.rc
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2019-01-09 01:09:59 +01:00 |
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