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3ca45776cb
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irpf90 v1.7.3
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2019-01-02 21:40:18 +01:00 |
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Emmanuel Giner
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75ca9b2160
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added 21.rsks.bats
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2019-01-02 16:10:15 +01:00 |
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e7833cafd8
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Tests for CIS OK
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2019-01-01 18:34:44 +01:00 |
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Emmanuel Giner
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599a91d5aa
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introduced the sgn grids
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2018-12-31 13:10:17 +01:00 |
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Emmanuel Giner
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dc87770c1a
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modifs in docs
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2018-12-31 00:47:32 +01:00 |
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Emmanuel Giner
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8d75b5b609
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Merge pull request #43 from scemama/master
poulet basquaise
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2018-12-31 00:11:53 +01:00 |
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74b50a4a05
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Tests for CIS fail
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2018-12-30 20:00:14 +01:00 |
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0fc96409f8
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All Hartree-Fock tests OK
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2018-12-30 14:51:10 +01:00 |
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Emmanuel Giner
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4ba780b15b
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Merge branch 'toto' of https://github.com/eginer/quantum_package into toto
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2018-12-29 16:07:39 +01:00 |
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Emmanuel Giner
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12489ce144
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added some README.rst
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2018-12-29 16:07:37 +01:00 |
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Emmanuel Giner
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6d808df0a0
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changed the doc
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2018-12-29 16:04:53 +01:00 |
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Emmanuel Giner
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814613fe7b
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added qp_e_conv_fci
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2018-12-29 15:24:35 +01:00 |
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c4fa0677e3
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Fixed a few tests
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2018-12-28 20:18:34 +01:00 |
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Emmanuel Giner
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bb22f343e3
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Merge pull request #42 from scemama/master
Merge
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2018-12-28 19:53:03 +01:00 |
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123de0381e
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Added modules
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2018-12-28 19:50:28 +01:00 |
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54b151e947
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Removed all modules of doc
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2018-12-28 19:45:21 +01:00 |
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162f96c28b
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Merge
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2018-12-28 19:44:10 +01:00 |
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Emmanuel Giner
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062020ffdc
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Toto (#83)
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
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2018-12-28 19:41:11 +01:00 |
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Emmanuel Giner
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606d20dc0f
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modifs in docs/intro
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2018-12-28 19:38:49 +01:00 |
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540c02c4aa
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README + configure
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2018-12-28 19:19:14 +01:00 |
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56fd098580
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README
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2018-12-28 19:12:53 +01:00 |
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0aa04f1f30
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Working on tests
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2018-12-28 18:34:50 +01:00 |
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a7afb7fff0
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Fixed a few tests
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2018-12-28 18:18:48 +01:00 |
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b5402e5c15
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Z-matrix tests
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2018-12-28 18:11:49 +01:00 |
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3974f18dcd
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Added many test files
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2018-12-28 16:09:36 +01:00 |
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Emmanuel Giner
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6492c78f9e
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Merge pull request #41 from scemama/master
TODO
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2018-12-28 15:50:28 +01:00 |
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Emmanuel Giner
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a6fbca94d2
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modified README.rst
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2018-12-28 15:47:23 +01:00 |
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Emmanuel Giner
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55eb3a8301
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modified some scripts
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2018-12-28 15:08:07 +01:00 |
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Emmanuel Giner
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6e0a411d6b
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added ROHF_b2.gms.out
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2018-12-28 15:08:07 +01:00 |
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Emmanuel Giner
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8ce4d462c8
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minor changes in README.rst of many src files
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2018-12-28 15:08:07 +01:00 |
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aa48b24f0d
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Moved qp_plugins
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2018-12-28 15:06:27 +01:00 |
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Emmanuel Giner
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438b0ec484
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modified some scripts
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2018-12-28 14:59:38 +01:00 |
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67161ce4e5
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TODO
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2018-12-28 14:28:21 +01:00 |
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Emmanuel Giner
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95b618ceb6
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added ROHF_b2.gms.out
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2018-12-28 14:26:53 +01:00 |
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Emmanuel Giner
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3e54005d7e
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minor changes in README.rst of many src files
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2018-12-26 16:45:57 +01:00 |
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d292f00154
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gitignore files
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2018-12-25 19:24:43 +01:00 |
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ea6afea0a9
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Merge branch 'master' of github.com:scemama/quantum_package
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2018-12-25 19:12:18 +01:00 |
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ed74e3a519
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Documentation
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2018-12-25 19:11:56 +01:00 |
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8e4c531015
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Plugins
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2018-12-25 19:09:41 +01:00 |
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0ba3fdd7a2
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Documentation
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2018-12-25 18:59:11 +01:00 |
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467cbc2fdf
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n_states=1 in fci test
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2018-12-25 18:43:30 +01:00 |
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96bd53d83f
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Added tests for CIS and CISD
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2018-12-25 18:40:39 +01:00 |
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a058a35204
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Fixed tests
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2018-12-25 18:19:06 +01:00 |
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916e87951d
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Fixed slow SCF
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2018-12-25 17:50:46 +01:00 |
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327c4ace53
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Updated tests
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2018-12-25 10:56:56 +01:00 |
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e4b1f333dc
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Updated tests
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2018-12-25 10:55:40 +01:00 |
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81a30fcf1a
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Merge branch 'eginer-toto'
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2018-12-25 10:36:58 +01:00 |
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7688feef8f
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Merge branch 'toto' of git://github.com/eginer/quantum_package into eginer-toto
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2018-12-25 10:36:41 +01:00 |
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3b2a2f66ca
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plugins file in docs
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2018-12-25 10:32:28 +01:00 |
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Emmanuel Giner
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3580fa39dd
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added pot_ao.irp.f
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2018-12-24 00:04:09 +01:00 |
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