|
|
44d73d232a
|
Merge branch 'dev' into to_merge
|
2020-03-18 16:29:48 +01:00 |
|
|
|
03d2781789
|
Merge pull request #84 from QuantumPackage/master
Bugfix
|
2020-02-17 12:41:27 -06:00 |
|
|
|
cf906395fb
|
Merge pull request #83 from QuantumPackage/bugfix
Bugfix
|
2020-02-17 07:10:29 -06:00 |
|
|
|
f820b4a16f
|
Merge branch 'master' into bugfix
|
2020-02-17 07:10:16 -06:00 |
|
|
|
25247efd25
|
Merge branch 'master' into bugfix
|
2020-02-17 11:14:34 +01:00 |
|
|
|
5ff385620c
|
Fixed install
|
2020-02-17 11:14:18 +01:00 |
|
|
|
2e1ed8ab79
|
Merge pull request #78 from QuantumPackage/master
Bugfix
|
2020-02-12 17:33:04 -06:00 |
|
|
|
a2794cbb33
|
Merge pull request #77 from QuantumPackage/bugfix
Python2 in resultsFile
|
2020-02-12 15:31:40 -06:00 |
|
|
|
978c0e5b3c
|
Fixed wrong path
|
2020-02-12 21:42:49 +01:00 |
|
|
|
56cd9239fd
|
Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
|
2020-02-12 14:39:15 -06:00 |
|
|
|
ca295847cd
|
Merge branch 'master' into bugfix
|
2020-02-12 21:14:21 +01:00 |
|
|
|
6d10e4f0cc
|
Fix resultsFile Python2 download
|
2020-02-12 21:14:12 +01:00 |
|
|
|
d923ba2752
|
Merge branch 'master' into features_emsl
|
2020-02-12 14:01:42 -06:00 |
|
|
|
82e68255b2
|
Removed qmcpack specific function
|
2020-02-12 13:08:05 -06:00 |
|
|
|
47eef124ef
|
Fixed test file
|
2020-02-05 16:49:59 +01:00 |
|
|
|
5d6805f926
|
Fixing tests
|
2020-02-05 14:27:28 +01:00 |
|
|
|
8af3e708ad
|
Fixing tests
|
2020-02-05 13:11:04 +01:00 |
|
|
|
a812993d8c
|
Fixed tests
|
2020-02-05 11:48:44 +01:00 |
|
|
|
4572aa1661
|
Added qp_basis
|
2020-02-04 19:30:04 +01:00 |
|
|
|
ad8adda841
|
Documentation in configure
|
2020-02-04 19:04:36 +01:00 |
|
|
|
1191679173
|
Removed basis set files and added configure/install script
|
2020-02-04 18:33:41 +01:00 |
|
|
|
0e29b1c264
|
Basis warning
|
2020-02-04 16:49:16 +01:00 |
|
|
|
514b3172fc
|
Merge remote-tracking branch 'origin/dev' into features_periodic
|
2020-01-13 14:14:01 +01:00 |
|
|
|
e53361ed97
|
Merge branch 'master' into features_periodic
|
2020-01-13 13:58:09 +01:00 |
|
|
|
c50707568c
|
New weights in selection
|
2020-01-07 15:48:37 +01:00 |
|
|
|
9fd07ced0e
|
Merge branch 'master' into dev
|
2020-01-07 11:44:20 +01:00 |
|
|
|
694df1d649
|
Fixed sexplib version in configure
|
2020-01-07 11:02:11 +01:00 |
|
|
|
b9e30a96ac
|
Merge branch 'master' into bugfix
|
2020-01-07 11:01:44 +01:00 |
|
|
|
39be892bfe
|
Fixed sexplib version in configure
|
2020-01-07 09:25:00 +01:00 |
|
|
|
66967702d7
|
Merge branch 'master' into bugfix
|
2020-01-07 09:24:27 +01:00 |
|
|
|
197b1b8af7
|
Updated papers
|
2020-01-06 09:40:35 +01:00 |
|
|
|
c2a6c99c4c
|
Merge branch 'master' into biblio
|
2020-01-06 09:32:54 +01:00 |
|
Anouar Benali
|
aded338cc5
|
Fix for save_for_qmcpack (#72)
|
2020-01-02 13:17:17 -06:00 |
|
|
|
0da7d27422
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-17 11:36:20 +01:00 |
|
|
|
8a7d12efdf
|
Fixed
|
2019-12-17 11:36:10 +01:00 |
|
|
|
172e245543
|
Fixed parallel selection with a huge nb of slaves
|
2019-12-17 11:27:35 +01:00 |
|
|
|
0b2fe07290
|
New selection scheme with SA, variance and rPT2
|
2019-12-17 10:54:03 +01:00 |
|
|
|
a459a4ff45
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-10 14:57:31 +01:00 |
|
|
|
b9800fb00f
|
Added AMD Rome config file
|
2019-12-10 14:57:01 +01:00 |
|
Kevin Gasperich
|
f65b7c0ead
|
minor name change
|
2019-12-09 12:16:48 -06:00 |
|
|
|
15ab29206c
|
Fixed type conversions
|
2019-12-03 00:15:01 +01:00 |
|
|
|
ff209ff451
|
Fixed OCaml
|
2019-12-02 23:53:10 +01:00 |
|
|
|
eb3a8a679c
|
Working on periodic
|
2019-12-02 19:25:35 +01:00 |
|
|
|
46d61b4117
|
Added imaginary EZFIO arrays for one-e
|
2019-12-02 18:18:30 +01:00 |
|
|
|
6d064b9bf0
|
Added ao_one_e_ints_periodic
|
2019-12-02 16:20:11 +01:00 |
|
|
|
2f3ce3d59a
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-12-02 15:01:42 +01:00 |
|
|
|
4dde03bf38
|
Allow negative charges in qp_create_ezfio
|
2019-11-26 14:27:48 +01:00 |
|
|
|
cc5543d5bf
|
Dynamic Davidson threshold
|
2019-11-26 10:22:07 +01:00 |
|
|
|
fe56579ae4
|
Safe lapack calls with int32
|
2019-11-21 09:56:30 +01:00 |
|
|
|
4fa043f9af
|
print
|
2019-11-20 16:47:41 +01:00 |
|
