Emmanuel Giner
|
06e97356d3
|
added additional grid
|
2021-05-19 15:23:06 +02:00 |
|
|
|
b77b4e9610
|
Merge branch 'master' into dev
|
2021-05-17 15:08:58 +02:00 |
|
|
|
f543d386a9
|
Fix minor bug in multi-state PT2
|
2021-05-17 15:08:44 +02:00 |
|
|
|
c226ffd9df
|
forgot file
|
2021-05-16 11:24:05 +02:00 |
|
|
|
7fa1527a3d
|
Move restore_symm keyword
|
2021-05-16 01:32:55 +02:00 |
|
Emmanuel Giner
|
a1ef509dbb
|
Merge branch 'pouet' into cleaning_dft
|
2021-05-10 01:34:02 +02:00 |
|
Emmanuel Giner
|
96b9884017
|
added some orbitals freezing in scf utils
|
2021-05-10 01:31:34 +02:00 |
|
|
|
a9d23e88f8
|
Add providers for trexio
|
2021-05-06 13:34:16 +02:00 |
|
|
|
d3699eed5a
|
Fix for LIB
|
2021-05-05 17:56:46 +02:00 |
|
|
|
2546cdd317
|
Add LIB files in plugins
|
2021-05-05 17:02:16 +02:00 |
|
|
|
cfd41fc13d
|
Modify exc degree in cipsi
|
2021-04-29 14:43:02 +02:00 |
|
|
|
8da63eeb7d
|
Removed dependency to cblas
|
2021-04-28 00:25:50 +02:00 |
|
|
|
83f2f996d1
|
Merge branch 'master' into dev
|
2021-04-27 19:13:35 +02:00 |
|
|
|
ae5c8e381b
|
Deactivated CSF in Davidson: bug in n_CSF
|
2021-04-27 19:13:22 +02:00 |
|
|
|
4eb2ce9f7f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-27 16:43:39 +02:00 |
|
|
|
dd8ff9854a
|
Removed debug print
|
2021-04-27 00:37:09 +02:00 |
|
|
|
e0ce8d026b
|
Fixed distributed PT2
|
2021-04-27 00:35:18 +02:00 |
|
|
|
0459eb475a
|
scanf
|
2021-04-26 22:24:07 +02:00 |
|
|
|
6231812e57
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2021-04-23 23:57:13 +02:00 |
|
|
|
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 |
|
