Anthony Scemama
81bc60eb58
Merge develop-toto and manus ( #12 )
...
* 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
* Frozen core for heavy atoms
* Improved molden module
* In sync with manus
* Fixed some of the documentation errors
2019-03-06 14:12:55 +01:00
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