Anthony Scemama
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347e918a4a
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Add print_ci_vector in tools (#11)
* Fixed energies of non-expected s2
* Moved diag_algorithm in Davdison
* Fixed travis
* Added print_ci_vector
* Documentation
* Cleaned qp_set_mo_class.ml
* Removed Core in taskserver
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2019-03-04 10:40:50 -06:00 |
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Anthony Scemama
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ca4f8ebdca
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Fixed energies of non-expected s2 (#9)
* Moved diag_algorithm in Davdison
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2019-02-22 17:59:19 +01:00 |
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Emmanuel Giner
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acf153a84e
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updated cipsi
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2019-02-21 10:41:25 +01:00 |
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Anthony Scemama
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2783eabec3
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Merge branch 'develop' into develop-manus
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2019-02-21 09:33:21 +01:00 |
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Anthony Scemama
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c702cd64c7
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Merge branch 'master' into develop-manus
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2019-02-21 09:28:50 +01:00 |
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e347ea6303
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Fixed bug with zero beta electrons
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2019-02-20 11:24:38 +01:00 |
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eginer
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ee20f8ede1
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bug fixed by peter
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2019-02-18 15:11:17 +01:00 |
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Anthony Scemama
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f6e5b4aeef
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Delete mo_energy_expval.irp.broken
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2019-02-18 15:05:38 +01:00 |
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667ad773f9
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Comments in selection
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2019-02-14 23:13:23 +01:00 |
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eginer
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1e35816a61
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merged
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2019-02-11 21:03:44 +01:00 |
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eginer
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598cae71cf
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fixed the vxc smashed for pbe sr and normal
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2019-02-11 21:02:02 +01:00 |
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eginer
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f618ae125a
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fixed potential pbe
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2019-02-11 20:37:45 +01:00 |
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eginer
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025ecdf405
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trying to improve sr PBE
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2019-02-11 19:38:31 +01:00 |
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eginer
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0e530b9ad3
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improved pot pbe
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2019-02-11 18:39:43 +01:00 |
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eginer
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a298349f8a
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fixed DFT potential for n_states gt 1
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2019-02-11 17:04:44 +01:00 |
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eginer
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bdb1a76855
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Merge branch 'master' of https://github.com/QuantumPackage/qp2
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2019-02-11 15:52:59 +01:00 |
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eginer
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5839f66aad
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modif TODO
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2019-02-11 15:52:49 +01:00 |
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407ab27ff2
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Added variance_max
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2019-02-11 10:44:52 +01:00 |
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d82042182a
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Typos
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2019-02-08 09:44:16 +01:00 |
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ee63bd019d
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Doc
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2019-02-06 18:24:51 +01:00 |
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489f9bd969
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Fixed hf_energy
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2019-02-06 16:49:32 +01:00 |
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eginer
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c3aa9dbe3b
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Merge branch 'master' into develop
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2019-02-06 15:30:18 +01:00 |
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eginer
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977ccbad29
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merge
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2019-02-06 15:29:28 +01:00 |
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eginer
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4759309d11
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Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
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2019-02-06 15:27:59 +01:00 |
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2016edd734
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Added test
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2019-02-05 22:15:29 +01:00 |
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9babb038dc
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Fixed davidson ZMQ termination
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2019-02-05 18:44:03 +01:00 |
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5a8a4fb37e
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Fixed wrong Assert
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2019-02-05 18:31:11 +01:00 |
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e7267463c8
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Fixed u0Hu0
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2019-02-05 12:02:50 +01:00 |
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60255980e9
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Mono -> Single
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2019-02-04 23:51:09 +01:00 |
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37fe028626
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Fixed travis
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2019-02-04 23:23:08 +01:00 |
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75b50cf4d6
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Fixed Travis
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2019-02-04 19:33:15 +01:00 |
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acab743773
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Distributed only when Ndet > 100 000
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2019-02-04 18:21:21 +01:00 |
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f37f7ae87a
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Removed SOP as default
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2019-02-04 15:40:24 +01:00 |
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df3a4fce2b
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Optimized communications
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2019-02-04 13:20:24 +01:00 |
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eginer
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981b563177
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added dft_one_e/README.rst
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2019-02-04 13:14:05 +01:00 |
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dd14a4f50d
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Better handling of pt2 tasks
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2019-02-03 17:30:28 +01:00 |
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eginer
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e41e34be58
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Merge branch 'develop' into develop_manu
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2019-02-01 16:29:52 +01:00 |
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ca26262907
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Type error in sending
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2019-01-31 17:57:36 +01:00 |
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e62dd629c4
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Longer tasks
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2019-01-31 17:43:06 +01:00 |
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d76f39527d
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Update mini in slaves
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2019-01-31 17:28:54 +01:00 |
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8bd05b2c3f
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Asynchronous ZMQ
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2019-01-31 17:23:47 +01:00 |
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3cf722374b
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Improved openmp in selection
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2019-01-31 11:57:46 +01:00 |
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9b0d38fb7b
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Reduced RAM in pt2 slaves
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2019-01-31 11:26:13 +01:00 |
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4289859204
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Introduced HF denominator
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2019-01-31 11:20:17 +01:00 |
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eginer
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ecaa190f63
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Merge branch 'develop' into develop_manu
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2019-01-30 18:38:08 +01:00 |
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eginer
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1ae6af7ce3
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changed the configure
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2019-01-30 18:28:52 +01:00 |
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55baae2e11
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Doc
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2019-01-30 17:23:49 +01:00 |
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eginer
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ab5fd75524
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Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
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2019-01-30 11:47:08 +01:00 |
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876c9d5fb4
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Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
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2019-01-30 11:11:34 +01:00 |
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7521d3da46
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Folder -> directory
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2019-01-29 23:10:00 +01:00 |
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