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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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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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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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c5f03c9097
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configure -help
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2019-01-09 01:04:07 +01:00 |
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76144c90d4
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Fixed rc
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2019-01-09 00:55:22 +01:00 |
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8199ec2b5c
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Updated quantum_package.rc
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2019-01-08 23:48:59 +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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bca983cd84
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Updated scripts
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2019-01-08 18:16:50 +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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62f0d2fc52
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Doc
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2019-01-08 11:10:41 +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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