|
|
4272bb73ae
|
Fixed segfaults
|
2021-02-23 01:29:56 +01:00 |
|
|
|
4a044b02de
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-22 16:31:26 +01:00 |
|
|
|
871edfeae7
|
update_wf_of_psi_bilinear_matrix
|
2021-02-22 16:31:19 +01:00 |
|
|
|
801af11f1a
|
Factor 2 in RDM
|
2021-02-22 13:14:31 +01:00 |
|
|
|
2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +01:00 |
|
|
|
6d4ed55229
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-17 23:40:02 +01:00 |
|
|
|
2e463d634e
|
Fix segfaults in zmq
|
2021-02-17 23:38:21 +01:00 |
|
|
|
9cce1a98e7
|
bump ocaml version
|
2021-02-15 13:37:33 +01:00 |
|
|
|
7560e2762d
|
Fix bug with dominant_cfg
|
2021-02-13 16:20:03 +01:00 |
|
|
|
7fba897278
|
Modernize openmp
|
2021-02-13 16:19:48 +01:00 |
|
|
|
13fa8d19b6
|
Improved weights in selection
|
2021-02-13 16:19:36 +01:00 |
|
|
|
112473e242
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-02-11 18:48:05 +01:00 |
|
|
|
fb07e986c9
|
Improving weights
|
2021-02-11 01:03:24 +01:00 |
|
|
|
4654843146
|
Added h_core_ri
|
2021-02-09 12:16:20 +01:00 |
|
|
|
1e3e94a33c
|
Removed dependency of AO1 on AO2
|
2021-02-09 12:02:14 +01:00 |
|
|
|
3fec30e4d8
|
Fixed zmq
|
2021-01-30 00:30:44 +01:00 |
|
|
|
3d6a75ca42
|
Fixed comment
|
2021-01-25 22:55:27 +01:00 |
|
|
|
2785a7f4cd
|
cfg->det
|
2021-01-25 22:47:43 +01:00 |
|
|
|
b21088af52
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-01-25 10:25:15 +01:00 |
|
|
|
6e1c626f7e
|
Fixed travis scripts
|
2021-01-25 10:24:49 +01:00 |
|
|
|
0ffc173b0b
|
Fixed 2rdm compilation
|
2021-01-25 10:21:25 +01:00 |
|
|
|
7fa1637b91
|
Changed banned
|
2021-01-24 23:09:37 +01:00 |
|
|
|
6553b53d1d
|
Restore Davidson task size
|
2021-01-24 11:30:49 +01:00 |
|
|
|
a441497098
|
d-16 threshold
|
2021-01-21 23:28:52 +01:00 |
|
|
|
9ea755c757
|
Binary search in det to configuration
|
2021-01-21 22:28:13 +01:00 |
|
|
|
7e4d08f51f
|
Update Davidson parameters
|
2021-01-21 11:03:19 +01:00 |
|
|
|
0c3c5fd926
|
Davidson optimization
|
2021-01-21 10:52:33 +01:00 |
|
|
|
340f7076c1
|
Removed += in selection
|
2021-01-21 10:00:53 +01:00 |
|
|
|
362dd42ddc
|
Increased task size in Davidson
|
2021-01-20 13:17:35 +01:00 |
|
|
|
de43df3173
|
Save wf after selection
|
2021-01-20 12:35:15 +01:00 |
|
|
|
ec9b50373a
|
RELEASE_NOTES
|
2021-01-19 18:29:27 +01:00 |
|
|
|
8059bf2745
|
Added save_wf_after_selection keyword
|
2021-01-19 18:28:00 +01:00 |
|
|
|
8953f052b4
|
Accelerate H Psi when c_i=0
|
2021-01-04 22:15:46 +01:00 |
|
Travis
|
b4fce4c594
|
Fixed gmp
|
2020-12-29 01:27:40 +01:00 |
|
|
|
6d33e6ce81
|
Moved selection_weight
|
2020-12-23 02:46:27 +01:00 |
|
|
|
ebafb1b968
|
Fixing shiftedbk
|
2020-12-23 02:46:16 +01:00 |
|
|
|
aeed0f7f3b
|
Fixed svd
|
2020-12-23 02:46:01 +01:00 |
|
|
|
239ba03231
|
Fixed multi-state exc_max
|
2020-12-22 01:36:04 +01:00 |
|
|
|
a982b0d196
|
Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-22 00:55:14 +01:00 |
|
|
|
23a96f54ac
|
Multi-state Exc_max
|
2020-12-22 00:27:09 +01:00 |
|
|
|
b3e9c49514
|
Added RELEASE_NOTES.org
|
2020-12-15 23:52:17 +01:00 |
|
|
|
46767a43a3
|
Added AUTHORS file
|
2020-12-15 23:51:55 +01:00 |
|
|
|
c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +01:00 |
|
|
|
623d131438
|
Reset correct version of irpf90
|
2020-12-15 22:18:37 +01:00 |
|
|
|
1da715d8f2
|
Faster compilation
|
2020-12-15 18:40:37 +01:00 |
|
|
|
52d4980f56
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-12-11 00:13:38 +01:00 |
|
|
|
b09586d261
|
Updated submodules
|
2020-12-11 00:13:28 +01:00 |
|
|
|
936c3cdf22
|
Added excitation_max
|
2020-12-10 18:22:16 +01:00 |
|
|
|
a854d5a4c5
|
Moved seniority in CIPSI
|
2020-12-10 17:54:50 +01:00 |
|
|
|
e25c8abb0f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-12-10 10:43:41 +01:00 |
|
