Emmanuel Giner
6e6a165610
changed tests in rs_ks_scf
2019-01-06 21:16:09 +01:00
Emmanuel Giner
d3b9bcc035
Merge branch 'scemama-master' into toto
2019-01-06 20:54:44 +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
b8bd99d449
Fixing tests
2019-01-05 03:10:56 +01:00
cbf86db3d0
Fixing tests
2019-01-05 03:10:00 +01:00
beddd31c60
Rename one_e and two_e
2019-01-05 02:58:15 +01:00
ec67a21235
Fixed test
2019-01-05 02:06:49 +01:00
4504f35336
Fixed CISD test
2019-01-05 02:00:22 +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
Thomas Applencourt
3c6942c690
Add new IO point for better restarting ( #86 )
...
* Add new IO point for beter restarting
* Fix configure for bats
* Fix missing file. Standardize the way to construct hamiltonien
* Do not provide *_pseudo_integral if not needed. Remove false dependency in the dataflow graph
* Add automatic generation of provider for disk_acess
* Fix naming of provider from Disk_acess
* Fix diskacess generation
* Remove spurious files
* Change logic in naming
* Add more layer of io for ao_one_e_integrals
* Add IO layer for MO one e fix AO one
* Why not...
* Update configure
2019-01-04 22:57:29 +01:00
d2179f5fab
Fixed travis
2019-01-04 19:14:46 +01:00
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
...
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
