d2179f5fab
Fixed travis
2019-01-04 19:14:46 +01:00
cb0ac6956c
Merge branch 'master' of github.com:scemama/quantum_package
2019-01-04 18:35:19 +01:00
51f36f1389
EZFIO version 1.3.4
2019-01-04 18:35:06 +01:00
c297dbef83
qp_test can run only one test
2019-01-04 03:21:42 +01:00
0ee16e8d85
Reordered tests
2019-01-04 02:41:19 +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
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
590a0d5e41
Fixed tests in CIS
2019-01-02 21:41:38 +01:00
3ca45776cb
irpf90 v1.7.3
2019-01-02 21:40:18 +01:00
e7833cafd8
Tests for CIS OK
2019-01-01 18:34:44 +01:00
74b50a4a05
Tests for CIS fail
2018-12-30 20:00:14 +01:00
0fc96409f8
All Hartree-Fock tests OK
2018-12-30 14:51:10 +01:00
c4fa0677e3
Fixed a few tests
2018-12-28 20:18:34 +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
540c02c4aa
README + configure
2018-12-28 19:19:14 +01:00
56fd098580
README
2018-12-28 19:12:53 +01:00
0aa04f1f30
Working on tests
2018-12-28 18:34:50 +01:00
a7afb7fff0
Fixed a few tests
2018-12-28 18:18:48 +01:00
b5402e5c15
Z-matrix tests
2018-12-28 18:11:49 +01:00
3974f18dcd
Added many test files
2018-12-28 16:09:36 +01:00
Emmanuel Giner
55eb3a8301
modified some scripts
2018-12-28 15:08:07 +01:00
Emmanuel Giner
6e0a411d6b
added ROHF_b2.gms.out
2018-12-28 15:08:07 +01:00
Emmanuel Giner
8ce4d462c8
minor changes in README.rst of many src files
2018-12-28 15:08:07 +01:00
aa48b24f0d
Moved qp_plugins
2018-12-28 15:06:27 +01:00
67161ce4e5
TODO
2018-12-28 14:28:21 +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
467cbc2fdf
n_states=1 in fci test
2018-12-25 18:43:30 +01:00
96bd53d83f
Added tests for CIS and CISD
2018-12-25 18:40:39 +01:00
a058a35204
Fixed tests
2018-12-25 18:19:06 +01:00
916e87951d
Fixed slow SCF
2018-12-25 17:50:46 +01:00
327c4ace53
Updated tests
2018-12-25 10:56:56 +01:00
e4b1f333dc
Updated tests
2018-12-25 10:55:40 +01:00
81a30fcf1a
Merge branch 'eginer-toto'
2018-12-25 10:36:58 +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
3580fa39dd
added pot_ao.irp.f
2018-12-24 00:04:09 +01:00
Emmanuel Giner
d926b20eab
some cleaning and more explicit README
2018-12-23 23:50:31 +01:00
Emmanuel Giner
9dc1408907
minor modifs in README.rst
2018-12-22 14:44:19 +01:00
