Emmanuel Giner
8c2603873a
Merge pull request #46 from scemama/master
...
merge simpson
2019-01-04 18:37:05 +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
Emmanuel Giner
a80910081b
Merge branch 'scemama-master' into toto
2019-01-04 16:43:08 +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
0ee16e8d85
Reordered tests
2019-01-04 02:41:19 +01:00
Emmanuel Giner
7d5b24f404
modified qp_e_conv_fci for pdf
2019-01-04 02:18:54 +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
a45a5a9690
added EZFIO.cfg
2019-01-03 13:23:38 +01:00
Emmanuel Giner
b14c2de57f
Merge branch 'scemama-master' into toto
2019-01-03 12:58:53 +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
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
Emmanuel Giner
75ca9b2160
added 21.rsks.bats
2019-01-02 16:10:15 +01:00
e7833cafd8
Tests for CIS OK
2019-01-01 18:34:44 +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
8d75b5b609
Merge pull request #43 from scemama/master
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poulet basquaise
2018-12-31 00:11:53 +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
Emmanuel Giner
4ba780b15b
Merge branch 'toto' of https://github.com/eginer/quantum_package into toto
2018-12-29 16:07:39 +01:00
Emmanuel Giner
12489ce144
added some README.rst
2018-12-29 16:07:37 +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
c4fa0677e3
Fixed a few tests
2018-12-28 20:18:34 +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
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
6492c78f9e
Merge pull request #41 from scemama/master
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TODO
2018-12-28 15:50:28 +01:00
Emmanuel Giner
a6fbca94d2
modified README.rst
2018-12-28 15:47:23 +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
