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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-03 22:55:58 +02:00
Commit Graph

71 Commits

Author SHA1 Message Date
Anthony Scemama
347e918a4a Add print_ci_vector in tools (#11)
* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver
2019-03-04 10:40:50 -06:00
Anthony Scemama
ca4f8ebdca
Fixed energies of non-expected s2 (#9)
* Moved diag_algorithm in Davdison
2019-02-22 17:59:19 +01:00
Emmanuel Giner
acf153a84e updated cipsi 2019-02-21 10:41:25 +01:00
Anthony Scemama
2783eabec3
Merge branch 'develop' into develop-manus 2019-02-21 09:33:21 +01:00
Anthony Scemama
c702cd64c7
Merge branch 'master' into develop-manus 2019-02-21 09:28:50 +01:00
e347ea6303 Fixed bug with zero beta electrons 2019-02-20 11:24:38 +01:00
eginer
ee20f8ede1 bug fixed by peter 2019-02-18 15:11:17 +01:00
Anthony Scemama
f6e5b4aeef
Delete mo_energy_expval.irp.broken 2019-02-18 15:05:38 +01:00
667ad773f9 Comments in selection 2019-02-14 23:13:23 +01:00
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
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
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
75b50cf4d6 Fixed Travis 2019-02-04 19:33:15 +01:00
acab743773 Distributed only when Ndet > 100 000 2019-02-04 18:21:21 +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
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
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
55baae2e11 Doc 2019-01-30 17:23:49 +01:00
eginer
ab5fd75524 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-01-30 11:47:08 +01:00
876c9d5fb4 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-01-30 11:11:34 +01:00
7521d3da46 Folder -> directory 2019-01-29 23:10:00 +01:00