|
|
3ccdcff197
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-23 23:55:55 +02:00 |
|
|
|
28a501ba17
|
Removed dependency to cblas.h
|
2021-04-23 23:55:32 +02:00 |
|
|
|
acc938fdfc
|
Merge pull request #155 from mveril/hello-python3-fix
Fix use python3 instead of python2 to run hello.py
|
2021-04-22 18:48:15 +02:00 |
|
|
|
9899ccc984
|
Fix use python3 instead of python2 to run hello.py
|
2021-04-22 17:15:27 +02:00 |
|
|
|
be4e91517b
|
Comments
|
2021-04-20 14:56:34 +02:00 |
|
|
|
9b32fc67ac
|
Fix gfortran10 problem #153
|
2021-04-19 23:57:28 +02:00 |
|
|
|
53fdb98c25
|
Update README.md
|
2021-04-19 00:52:24 +02:00 |
|
|
|
18fb8b0324
|
Merge pull request #153 from QuantumPackage/dev
Merge dev on master
|
2021-04-19 00:51:38 +02:00 |
|
|
|
848ba6bfce
|
Fixed out of bound
|
2021-04-17 10:38:13 +02:00 |
|
|
|
484ee028da
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-17 02:35:23 +02:00 |
|
|
|
7dd70991fe
|
fixed gfortran
|
2021-04-17 02:18:57 +02:00 |
|
|
|
b53bfe5e4c
|
Only singlets work with S2
|
2021-04-17 02:15:34 +02:00 |
|
|
|
7d39c58ea9
|
Fixed get_phase_qp_to_cfg
|
2021-04-17 02:03:31 +02:00 |
|
|
|
df215c3972
|
Only singlets use CSF
|
2021-04-17 01:38:50 +02:00 |
|
|
|
d0c9697b47
|
Merge pull request #151 from QuantumPackage/bugfix
Bugfix
|
2021-04-17 00:11:47 +02:00 |
|
|
|
84eb08f838
|
Merge pull request #152 from QuantumPackage/bugfix
Bugfix
|
2021-04-17 00:11:31 +02:00 |
|
|
|
b45339b791
|
Fixed libcap problem on Jewels
|
2021-04-16 16:36:35 +02:00 |
|
|
|
c923aba44a
|
Revert configure
|
2021-04-16 16:33:29 +02:00 |
|
|
|
886cfe6326
|
Update configure
|
2021-04-16 15:38:56 +02:00 |
|
Gilles Frison
|
6ecb8d1be6
|
added opam_installer_no_usr_bin.sh
|
2021-04-15 15:46:41 +02:00 |
|
|
|
cfc94b2b5f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-13 14:35:07 +02:00 |
|
|
|
3f3ae63baa
|
Added xHost config
|
2021-04-13 14:34:14 +02:00 |
|
Emmanuel Giner
|
4a6f7a3a92
|
added some stuffs for foboscf
|
2021-04-08 20:37:17 +02:00 |
|
|
|
83ae7ff581
|
Fixed 2RDM broken in 533413277d
|
2021-04-01 21:47:17 +02:00 |
|
|
|
8102d43aff
|
Removed internal reads in zmq
|
2021-03-31 13:36:42 +02:00 |
|
|
|
d7d3afacb1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-03-31 08:50:23 +02:00 |
|
|
|
e4123da84b
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-03-31 01:51:05 +02:00 |
|
|
|
697fbddde6
|
Optimized get_all_spin_doubles_1
|
2021-03-31 01:50:53 +02:00 |
|
|
|
882d8ee350
|
Improved print_energy
|
2021-03-31 01:47:38 +02:00 |
|
bpradines
|
1935cc845e
|
removed nan in density_for_dft when no beta electrons
|
2021-03-30 14:58:21 +02:00 |
|
|
|
d79724b7e7
|
Optimized phasemask
|
2021-03-26 01:04:23 +01:00 |
|
|
|
d217a6b9f1
|
Optimized get_all_spin_singles
|
2021-03-26 00:26:31 +01:00 |
|
|
|
610304c37a
|
Accelerate HF
|
2021-03-22 09:25:36 +01:00 |
|
|
|
1d148f84bb
|
erf -> derf
|
2021-03-21 21:06:41 +01:00 |
|
|
|
2465b1b91d
|
Comment to optimize DIIS
|
2021-03-21 10:26:03 +01:00 |
|
|
|
55bd87f590
|
Merge pull request #150 from mveril/fix-ubuntu-20.10
Others fixes for #148
|
2021-03-18 14:50:22 +01:00 |
|
Emmanuel Giner
|
c1669181b2
|
minor changes
|
2021-03-15 17:40:37 +01:00 |
|
|
|
533413277d
|
Simplified 2_RDM
|
2021-03-14 01:14:34 +01:00 |
|
|
|
8144e529f5
|
Other fixes for Ubuntu 20.10
|
2021-03-12 15:34:58 +01:00 |
|
|
|
a10e2e80c5
|
Merge pull request #149 from QuantumPackage/bugfix
Fixes #148
|
2021-03-12 12:57:17 +01:00 |
|
|
|
10f743da3d
|
Merge branch 'master' into bugfix
|
2021-03-12 12:25:44 +01:00 |
|
|
|
4c55e1ddbe
|
Fixes #148
|
2021-03-12 11:42:54 +01:00 |
|
|
|
2a26476613
|
Change in weights
|
2021-03-12 11:42:15 +01:00 |
|
|
|
9f26e53351
|
Fixes #148
|
2021-03-12 11:41:58 +01:00 |
|
|
|
d55acad33f
|
libcap without gperf
|
2021-03-03 14:22:37 +01:00 |
|
|
|
ee9f4516b3
|
Fixing zmq bug
|
2021-03-02 14:27:22 +01:00 |
|
|
|
8c4e5a3b15
|
HF
|
2021-03-01 13:15:21 +01:00 |
|
|
|
c604b34a0b
|
Renormalized selection for CSF
|
2021-02-26 18:43:38 +01:00 |
|
|
|
1691c74539
|
Fixed distributed davidson
|
2021-02-26 16:28:39 +01:00 |
|
|
|
3c9944225c
|
Removed useless function
|
2021-02-26 14:51:10 +01:00 |
|
