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1bf836d4a3
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Bugfix (#67)
* Fixing opam installation
* Fixed 6-31 basis sets
* Bug in quickstart
* Use irpf90 v1.7.6
* Fix IRPF90 Path
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2019-10-21 15:00:36 +02:00 |
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c8530a5dc6
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Fix IRPF90 Path
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2019-10-21 14:33:10 +02:00 |
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8732c21765
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Fix IRPF90 Path
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2019-10-21 14:32:17 +02:00 |
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280ad99c79
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Merge branch 'master' into bugfix
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2019-10-21 14:14:45 +02:00 |
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9ef3e904de
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Merge branch 'bugfix' of github.com:QuantumPackage/qp2 into bugfix
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2019-10-21 14:13:32 +02:00 |
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924d505d17
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Use irpf90 v1.7.6
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2019-10-21 14:11:47 +02:00 |
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304c682a60
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Biblio (#66)
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2019-10-17 23:50:42 +02:00 |
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df55cb7024
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Merge branch 'master' into biblio
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2019-10-17 23:49:47 +02:00 |
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0f2e28f773
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Published
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2019-10-17 23:39:23 +02:00 |
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0444c8daae
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Merge branch 'master' into biblio
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2019-10-17 23:38:21 +02:00 |
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4f332ee494
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Fixed 6-31G and quickstart (#65)
* Fixed 6-31 basis sets
* Bug in quickstart
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2019-10-01 10:38:29 +02:00 |
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921edf36b1
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Merge branch 'master' into bugfix
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2019-10-01 09:46:21 +02:00 |
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Emmanuel Giner LCT
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bfe52ed56f
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fixed bug in HF_exchange
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2019-09-26 17:03:47 +02:00 |
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d91de1bc2b
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Bug in quickstart
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2019-09-26 12:48:43 +02:00 |
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9f6cedde85
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Fixed 6-31 basis sets
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2019-09-26 11:00:31 +02:00 |
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Emmanuel Giner LCT
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c8cd161162
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trying to fix the casscf
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2019-09-18 13:55:16 +02:00 |
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2d61610022
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Biblio (#64)
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
* 2 papers
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2019-09-10 16:49:08 +02:00 |
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ca5c0b573b
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Merge branch 'biblio' of github.com:QuantumPackage/qp2 into biblio
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2019-09-10 16:48:29 +02:00 |
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a4b8ab668e
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2 papers
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2019-09-10 16:47:50 +02:00 |
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0c81adfd51
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Merge branch 'master' into biblio
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2019-09-10 16:43:17 +02:00 |
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618d4ca8b3
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Merge pull request #63 from QuantumPackage/bugfix
Bugfix
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2019-09-02 17:54:23 +02:00 |
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6d9cb6ea05
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Merge branch 'master' into bugfix
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2019-09-02 17:25:53 +02:00 |
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5efd47339a
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Checking number of electrons in MOs
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2019-09-02 16:03:40 +02:00 |
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2b0f3282f8
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Biblio (#62)
* Update biblio
* Update paper
* Journal missing in research.bib
* Added paper
* Fixed Pierre Francois
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2019-09-02 10:12:09 +02:00 |
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a68c5e817f
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Merge branch 'master' into biblio
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2019-09-02 10:11:41 +02:00 |
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74730032ca
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Fixed Pierre Francois
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2019-09-02 10:09:12 +02:00 |
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Emmanuel Giner LCT
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2e32cd2267
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changed some radiis for DFT
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2019-08-30 20:00:29 +02:00 |
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Emmanuel Giner LCT
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879a83f1f7
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-08-30 16:31:17 +02:00 |
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Emmanuel Giner LCT
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bee191ee28
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working on casscf
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2019-08-30 16:30:50 +02:00 |
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b0ed52c0b0
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Biblio (#61)
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2019-08-28 13:05:54 +02:00 |
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bcd44c30c7
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Added paper
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2019-08-28 13:05:03 +02:00 |
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4a5806a642
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Comments
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2019-08-26 23:12:31 +02:00 |
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dced248acd
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Fixing bug in qp_edit
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2019-08-23 18:35:45 +02:00 |
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cc2e58448e
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Fixed save_natorb
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2019-08-23 15:52:10 +02:00 |
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d1c0d179dc
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We always give max 10k dets in qp_edit. Read-only if more
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2019-08-22 19:43:34 +02:00 |
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00f7397a47
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Faster determinants in OCaml
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2019-08-22 01:03:08 +02:00 |
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6ee1e7b49e
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-08-21 17:18:03 +02:00 |
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a65e4d07a3
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Merge
* master: (3 commits)
Optimized qp_edit -n (#60)
Fix spurious EOF
...
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2019-08-21 16:40:07 +02:00 |
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1383368ccc
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Merge
* master: (3 commits)
Optimized qp_edit -n (#60)
Fix spurious EOF
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2019-08-21 16:40:03 +02:00 |
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bdb819f389
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Merge
* master: (3 commits)
Optimized qp_edit -n (#60)
Fix spurious EOF
...
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2019-08-21 16:40:00 +02:00 |
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3f34e43418
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Merge
* master: (3 commits)
Optimized qp_edit -n (#60)
Fix spurious EOF
...
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2019-08-21 16:39:09 +02:00 |
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44a0c4a833
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Merge branch 'master' into dev-lcpq
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2019-08-21 16:31:15 +02:00 |
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6148624fe7
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Optimized qp_edit -n (#60)
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2019-08-21 16:29:23 +02:00 |
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3120017773
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-08-21 14:56:25 +02:00 |
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Thomas Applencourt
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8b14e190a9
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Fix spurious EOF
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2019-08-20 01:12:05 +02:00 |
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f14bd1bc6f
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Merge branch 'master' into dev-lct
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2019-08-19 20:18:18 +02:00 |
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3bd85aec2d
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Merge branch 'master' into dev-lcpq
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2019-08-19 20:17:50 +02:00 |
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3c353e990b
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Merge branch 'master' into dev
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2019-08-19 20:17:33 +02:00 |
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f4f75509db
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Biblio (#58)
* Update biblio
* Update paper
* Journal missing in research.bib
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2019-08-19 20:16:33 +02:00 |
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6a091424d1
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Journal missing in research.bib
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2019-08-19 20:15:18 +02:00 |
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