eginer
|
1e35816a61
|
merged
|
2019-02-11 21:03:44 +01:00 |
|
eginer
|
598cae71cf
|
fixed the vxc smashed for pbe sr and normal
|
2019-02-11 21:02:02 +01:00 |
|
eginer
|
f618ae125a
|
fixed potential pbe
|
2019-02-11 20:37:45 +01:00 |
|
eginer
|
025ecdf405
|
trying to improve sr PBE
|
2019-02-11 19:38:31 +01:00 |
|
eginer
|
0e530b9ad3
|
improved pot pbe
|
2019-02-11 18:39:43 +01:00 |
|
eginer
|
a298349f8a
|
fixed DFT potential for n_states gt 1
|
2019-02-11 17:04:44 +01:00 |
|
eginer
|
bdb1a76855
|
Merge branch 'master' of https://github.com/QuantumPackage/qp2
|
2019-02-11 15:52:59 +01:00 |
|
eginer
|
5839f66aad
|
modif TODO
|
2019-02-11 15:52:49 +01:00 |
|
|
|
0aa10ac979
|
Fixed completion in qp_create
|
2019-02-11 10:45:16 +01:00 |
|
|
|
407ab27ff2
|
Added variance_max
|
2019-02-11 10:44:52 +01:00 |
|
|
|
d82042182a
|
Typos
|
2019-02-08 09:44:16 +01:00 |
|
|
|
ee63bd019d
|
Doc
|
2019-02-06 18:24:51 +01:00 |
|
eginer
|
f1fe33a8fb
|
improved qp_e_conv_fci
|
2019-02-06 18:22:08 +01:00 |
|
|
|
e11b04e519
|
Added gmp installation in configure
|
2019-02-06 18:14:20 +01:00 |
|
|
|
1097b4489b
|
Thesis Yann
|
2019-02-06 17:41:34 +01:00 |
|
|
|
489f9bd969
|
Fixed hf_energy
|
2019-02-06 16:49:32 +01:00 |
|
eginer
|
c3aa9dbe3b
|
Merge branch 'master' into develop
|
2019-02-06 15:30:18 +01:00 |
|
eginer
|
977ccbad29
|
merge
|
2019-02-06 15:29:28 +01:00 |
|
eginer
|
4759309d11
|
Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
|
2019-02-06 15:27:59 +01:00 |
|
|
|
2016edd734
|
Added test
|
2019-02-05 22:15:29 +01:00 |
|
|
|
9babb038dc
|
Fixed davidson ZMQ termination
|
2019-02-05 18:44:03 +01:00 |
|
|
|
5a8a4fb37e
|
Fixed wrong Assert
|
2019-02-05 18:31:11 +01:00 |
|
|
|
e7267463c8
|
Fixed u0Hu0
|
2019-02-05 12:02:50 +01:00 |
|
|
|
60255980e9
|
Mono -> Single
|
2019-02-04 23:51:09 +01:00 |
|
|
|
37fe028626
|
Fixed travis
|
2019-02-04 23:23:08 +01:00 |
|
eginer
|
6ffdccb26d
|
added source/programmers_guide/new_ks.rst
|
2019-02-04 19:43:39 +01:00 |
|
|
|
75b50cf4d6
|
Fixed Travis
|
2019-02-04 19:33:15 +01:00 |
|
|
|
54c4b15324
|
Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop
|
2019-02-04 18:29:02 +01:00 |
|
|
|
acab743773
|
Distributed only when Ndet > 100 000
|
2019-02-04 18:21:21 +01:00 |
|
eginer
|
44b9318bae
|
added README.rst in new_functionals
|
2019-02-04 16:13:42 +01:00 |
|
|
|
915217bc15
|
Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop
|
2019-02-04 15:43:42 +01:00 |
|
|
|
ba3c3ab7e1
|
Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
|
2019-02-04 15:40:32 +01:00 |
|
|
|
f37f7ae87a
|
Removed SOP as default
|
2019-02-04 15:40:24 +01:00 |
|
|
|
df3a4fce2b
|
Optimized communications
|
2019-02-04 13:20:24 +01:00 |
|
|
|
7deb62cb4a
|
Merge olympe:qp2 into develop
|
2019-02-04 13:17:59 +01:00 |
|
|
|
35143c336e
|
Error messages
|
2019-02-04 13:14:57 +01:00 |
|
eginer
|
981b563177
|
added dft_one_e/README.rst
|
2019-02-04 13:14:05 +01:00 |
|
|
|
dd14a4f50d
|
Better handling of pt2 tasks
|
2019-02-03 17:30:28 +01:00 |
|
eginer
|
e41e34be58
|
Merge branch 'develop' into develop_manu
|
2019-02-01 16:29:52 +01:00 |
|
|
|
ca26262907
|
Type error in sending
|
2019-01-31 17:57:36 +01:00 |
|
|
|
e62dd629c4
|
Longer tasks
|
2019-01-31 17:43:06 +01:00 |
|
|
|
d76f39527d
|
Update mini in slaves
|
2019-01-31 17:28:54 +01:00 |
|
|
|
8bd05b2c3f
|
Asynchronous ZMQ
|
2019-01-31 17:23:47 +01:00 |
|
|
|
3cf722374b
|
Improved openmp in selection
|
2019-01-31 11:57:46 +01:00 |
|
|
|
9b0d38fb7b
|
Reduced RAM in pt2 slaves
|
2019-01-31 11:26:13 +01:00 |
|
|
|
97361aaf17
|
Merge olympe:qp2 into develop
|
2019-01-31 11:20:27 +01:00 |
|
|
|
4289859204
|
Introduced HF denominator
|
2019-01-31 11:20:17 +01:00 |
|
eginer
|
ecaa190f63
|
Merge branch 'develop' into develop_manu
|
2019-01-30 18:38:08 +01:00 |
|
eginer
|
1ae6af7ce3
|
changed the configure
|
2019-01-30 18:28:52 +01:00 |
|
Anthony Scemama
|
34fae6be69
|
Merge branch 'master' into develop
|
2019-01-30 17:28:15 +01:00 |
|
