|
|
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 |
|
|
|
e25c8abb0f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2020-12-10 10:43:41 +01:00 |
|
|
|
ec874e2615
|
Added seniority keyword in cipsi
|
2020-12-10 10:43:17 +01:00 |
|
|
|
92ac2d2eea
|
Reset Huckel guess
|
2020-12-08 23:18:47 +01:00 |
|
|
|
e767d52725
|
Avoid possible divisions by zero
|
2020-12-08 22:33:52 +01:00 |
|
|
|
b89f53f40b
|
Remove possible division by zero
|
2020-12-08 22:05:23 +01:00 |
|
|
|
008d1b9e8f
|
Improved huckel guess
|
2020-12-08 20:37:20 +01:00 |
|
|
|
0c7edfe330
|
Revert guess in davidson
|
2020-11-22 16:46:16 +01:00 |
|
|
|
da5768f5fe
|
Fixed tests
|
2020-11-11 19:13:04 +01:00 |
|
|
|
18e0818e9d
|
Fixed tests
|
2020-11-11 16:54:41 +01:00 |
|
|
|
7c100a1a2d
|
Symmetry
|
2020-11-11 15:51:19 +01:00 |
|
|
|
1b6abd2601
|
clean eigenvectors in CI lapack diag
|
2020-11-11 12:24:32 +01:00 |
|
|
|
95be88c7e7
|
Nice zeros in multi-state CI coefs
|
2020-11-11 12:18:27 +01:00 |
|
|
|
6b2020d40d
|
Orthogonalize MOs
|
2020-11-11 10:26:36 +01:00 |
|
|
|
69dfa85277
|
Moved parameter of EZFIO
|
2020-11-11 01:55:57 +01:00 |
|
|
|
50bc1b0d3c
|
Set zeros in CIS wave functions
|
2020-11-11 01:27:33 +01:00 |
|
|
|
6c930b70f5
|
Added restoration of symmetry
|
2020-11-11 01:12:52 +01:00 |
|
|
|
96f26a3516
|
Fixed threshold_from_pt2
|
2020-11-08 17:11:27 +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 |
|
|
|
827a3976fc
|
Fix travis
|
2020-10-26 16:43:17 +01:00 |
|
|
|
e33bd5060d
|
Moved CASSCF into qp_plugins_scemama
|
2020-10-26 13:42:36 +01:00 |
|
|
|
cbc33201a2
|
Test files
|
2020-10-25 13:45:34 +01:00 |
|
|
|
862a1804a4
|
Fixed Maxloc
|
2020-10-24 14:11:04 +02:00 |
|
|
|
b148408938
|
Fixed maxloc
|
2020-10-23 16:58:07 +02:00 |
|
|
|
28cb4a5167
|
Change default in davidson
|
2020-10-23 11:35:45 +02:00 |
|
|
|
88b798fe22
|
Added randomized SVD routines
|
2020-09-30 20:48:27 +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 |
|
|
|
42b74b743f
|
Stupid typo
|
2020-09-03 09:27:24 +02:00 |
|
|
|
6f61e50ba5
|
Merge branch 'master' into dev
|
2020-09-02 18:53:35 +02:00 |
|
|
|
1cbb3d2fe6
|
Replaced overlap bby pt2 matrix
|
2020-09-02 18:50:30 +02:00 |
|
|
|
202d00ca3a
|
minor change
|
2020-09-02 17:09:19 +02:00 |
|
|
|
d65c2cba57
|
Fixed NaN bug in DIIS
|
2020-09-02 15:53:56 +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 |
|
