2ad39fae6a
Update doc for qp_run
2019-01-13 14:57:53 +01:00
cf2fa908e2
Merge branch 'toto' of github.com:eginer/quantum_package
2019-01-11 19:58:21 +01:00
815b7b2d18
Command_line.ml
2019-01-11 19:10:12 +01:00
eginer
b99d4ba797
modified the doc
2019-01-10 18:57:58 +01:00
eginer
7bee661166
merged
2019-01-10 17:54:30 +01:00
eginer
eedab7f7df
merged
2019-01-10 17:54:09 +01:00
eginer
9f9f7d7870
changes
2019-01-10 17:52:54 +01:00
Emmanuel Giner
c53b3ebade
renaming massive on one e density
2019-01-09 19:16:58 +01:00
62f0d2fc52
Doc
2019-01-08 11:10:41 +01:00
c48b0fa6f7
Merge branch 'toto' of git://github.com/eginer/quantum_package
2019-01-07 01:43:56 +01:00
f88bbbf11a
Documentation
2019-01-07 00:39:54 +01:00
61bc71a1c6
Shortened tests for Travis
2019-01-07 00:25:08 +01:00
Emmanuel Giner
6c9d4c3e21
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
2019-01-06 20:45:13 +01:00
Emmanuel Giner
55d34c1fc9
minor changes
2019-01-06 20:43:28 +01:00
beddd31c60
Rename one_e and two_e
2019-01-05 02:58:15 +01:00
a85f1212f3
A lot of renaming
2019-01-05 01:58:19 +01:00
af55bf49a1
A lot of renaming
2019-01-05 01:11:55 +01:00
Emmanuel Giner
15c15a65f7
merge with Toto
2019-01-04 16:42:55 +01:00
c297dbef83
qp_test can run only one test
2019-01-04 03:21:42 +01:00
Emmanuel Giner
d924386eed
added qp_e_conv_fci and print_e_conv.irp.f
2019-01-04 02:17:55 +01:00
9541e7ac4a
Documentation
2019-01-04 02:10:02 +01:00
e46ea31b96
Tests OK for CISD
2019-01-04 00:03:58 +01:00
b3f3a280fe
S^2 penalty and cisd tests
2019-01-03 23:38:02 +01:00
Anthony Scemama
d1c324d8f3
Toto ( #85 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
* added EZFIO.cfg
2019-01-03 14:52:58 +01:00
Emmanuel Giner
84f02fa118
merged with toto
2019-01-03 12:57:54 +01:00
36234f0822
TODO
2019-01-02 23:22:46 +01:00
a9191d23b2
Documentation
2019-01-02 23:04:13 +01:00
Anthony Scemama
c7894e3419
Toto ( #84 )
...
* minor changes in README.rst of many src files
* added ROHF_b2.gms.out
* modified some scripts
* modified README.rst
* modifs in docs/intro
* added qp_e_conv_fci
* changed the doc
* added some README.rst
* modifs in docs
* introduced the sgn grids
* added 21.rsks.bats
2019-01-02 21:48:54 +01:00
Emmanuel Giner
75ca9b2160
added 21.rsks.bats
2019-01-02 16:10:15 +01:00
Emmanuel Giner
599a91d5aa
introduced the sgn grids
2018-12-31 13:10:17 +01:00
Emmanuel Giner
dc87770c1a
modifs in docs
2018-12-31 00:47:32 +01:00
Emmanuel Giner
6d808df0a0
changed the doc
2018-12-29 16:04:53 +01:00
Emmanuel Giner
814613fe7b
added qp_e_conv_fci
2018-12-29 15:24:35 +01:00
Emmanuel Giner
bb22f343e3
Merge pull request #42 from scemama/master
...
Merge
2018-12-28 19:53:03 +01:00
123de0381e
Added modules
2018-12-28 19:50:28 +01:00
54b151e947
Removed all modules of doc
2018-12-28 19:45:21 +01:00
162f96c28b
Merge
2018-12-28 19:44:10 +01:00
Emmanuel Giner
062020ffdc
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
2018-12-28 19:41:11 +01:00
Emmanuel Giner
606d20dc0f
modifs in docs/intro
2018-12-28 19:38:49 +01:00
540c02c4aa
README + configure
2018-12-28 19:19:14 +01:00
56fd098580
README
2018-12-28 19:12:53 +01:00
aa48b24f0d
Moved qp_plugins
2018-12-28 15:06:27 +01:00
d292f00154
gitignore files
2018-12-25 19:24:43 +01:00
ea6afea0a9
Merge branch 'master' of github.com:scemama/quantum_package
2018-12-25 19:12:18 +01:00
ed74e3a519
Documentation
2018-12-25 19:11:56 +01:00
8e4c531015
Plugins
2018-12-25 19:09:41 +01:00
0ba3fdd7a2
Documentation
2018-12-25 18:59:11 +01:00
7688feef8f
Merge branch 'toto' of git://github.com/eginer/quantum_package into eginer-toto
2018-12-25 10:36:41 +01:00
3b2a2f66ca
plugins file in docs
2018-12-25 10:32:28 +01:00
Emmanuel Giner
d926b20eab
some cleaning and more explicit README
2018-12-23 23:50:31 +01:00
