|
|
84eb08f838
|
Merge pull request #152 from QuantumPackage/bugfix
Bugfix
|
2021-04-17 00:11:31 +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 |
|
|
|
882d8ee350
|
Improved print_energy
|
2021-03-31 01:47:38 +02:00 |
|
|
|
8144e529f5
|
Other fixes for Ubuntu 20.10
|
2021-03-12 15:34:58 +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 |
|
|
|
c604b34a0b
|
Renormalized selection for CSF
|
2021-02-26 18:43:38 +01:00 |
|
|
|
2036cb8ed4
|
Add 2-RDM defined on all MOs
|
2021-02-22 12:12:30 +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 |
|
|
|
fb07e986c9
|
Improving weights
|
2021-02-11 01:03:24 +01:00 |
|
|
|
a441497098
|
d-16 threshold
|
2021-01-21 23:28:52 +01:00 |
|
|
|
340f7076c1
|
Removed += in selection
|
2021-01-21 10:00:53 +01:00 |
|
|
|
de43df3173
|
Save wf after selection
|
2021-01-20 12:35:15 +01:00 |
|
|
|
8059bf2745
|
Added save_wf_after_selection keyword
|
2021-01-19 18:28:00 +01:00 |
|
|
|
6d33e6ce81
|
Moved selection_weight
|
2020-12-23 02:46:27 +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 |
|
|
|
c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +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 |
|
|
|
ec874e2615
|
Added seniority keyword in cipsi
|
2020-12-10 10:43:17 +01:00 |
|
|
|
750c227e23
|
Introduced pt2_min_parallel_tasks
|
2020-11-08 16:52:39 +01:00 |
|
|
|
9f49da3936
|
Fixed rPT2 broken in prev commit
|
2020-11-08 16:15:32 +01:00 |
|
|
|
b0f85476fe
|
Merge branch 'dev' into features_pt2
|
2020-11-07 14:35:10 +01:00 |
|
|
|
862a1804a4
|
Fixed Maxloc
|
2020-10-24 14:11:04 +02:00 |
|
|
|
b148408938
|
Fixed maxloc
|
2020-10-23 16:58:07 +02:00 |
|
|
|
e838868181
|
Fixed Schwartz and added banned-excitations
|
2020-09-25 15:14:56 +02:00 |
|
|
|
161517e0ea
|
Using max instead of sum in pt2
|
2020-09-23 19:21:19 +02:00 |
|
|
|
82e4299ad6
|
Introduced nxn diagonalization for PT2
|
2020-09-23 18:58:07 +02:00 |
|
|
|
f0454b5b34
|
Print format of PT2
|
2020-09-03 23:14:08 +02:00 |
|
|
|
f9a80810c3
|
Merge olympe:qp2 into dev
|
2020-09-03 18:29:30 +02:00 |
|
|
|
0a5f3ac330
|
PT2 overlap
|
2020-09-03 18:12:58 +02:00 |
|
|
|
5fcdbe12df
|
Print overlap in deterministic PT2
|
2020-09-03 17:21:13 +02:00 |
|
|
|
07785a6db1
|
Print overlap in deterministic PT2
|
2020-09-03 17:13:26 +02:00 |
|
|
|
8c75ad6cfa
|
Prints
|
2020-09-03 17:08:45 +02:00 |
|
|
|
fd7825ea74
|
Changed default weight_selection to 1
|
2020-09-03 16:16:16 +02:00 |
|
|
|
c07232aae3
|
Introduce <PT2_i|PT2_j> in PT2
|
2020-09-03 11:09:25 +02:00 |
|
|
|
1cbb3d2fe6
|
Replaced overlap bby pt2 matrix
|
2020-09-02 18:50:30 +02:00 |
|
|
|
81628a6ae0
|
Printing overlap
|
2020-09-02 10:47:29 +02:00 |
|
|
|
7b6c0e13eb
|
Changed normalization in PT2
|
2020-09-01 01:08:03 +02:00 |
|
|
|
13abddef2d
|
Orthogonalized PT2
|
2020-08-31 23:31:10 +02:00 |
|
|
|
02a2695827
|
Removed norm2
|
2020-08-31 22:39:40 +02:00 |
|
|
|
5cb15587a2
|
Fix bug in zmq_pull
|
2020-08-31 15:14:58 +02:00 |
|
|
|
e9f1d7576a
|
Removed error from type
|
2020-08-31 02:12:18 +02:00 |
|
|
|
93fc49000c
|
Fixed PT2
|
2020-08-31 00:28:33 +02:00 |
|
|
|
061e7100ca
|
Removed eI
|
2020-08-29 12:25:32 +02:00 |
|
