|
|
6b4bf5b601
|
Raise error
|
2023-04-18 14:41:08 +02:00 |
|
|
|
b71888f459
|
add mo optimization
|
2023-04-18 13:56:30 +02:00 |
|
|
|
d6f7ec60f8
|
add mo localization
|
2023-04-18 13:22:46 +02:00 |
|
|
|
c687569bf4
|
create utils trust region
|
2023-04-18 13:01:25 +02:00 |
|
|
|
0325e59ebe
|
remove old utils_trust_region
|
2023-04-18 11:22:04 +02:00 |
|
|
|
79c9d91d19
|
missing script ccsd
|
2023-04-18 11:20:36 +02:00 |
|
|
|
5b6ecfa564
|
Improve thread-safety
|
2023-04-17 17:03:16 +02:00 |
|
|
|
44d8672974
|
OMP Critial around format_w_error
|
2023-04-17 16:24:07 +02:00 |
|
|
|
f475446d9d
|
Improved qp command
|
2023-04-14 16:35:06 +02:00 |
|
|
|
9c2fee6e1c
|
Improve extract_data
|
2023-04-14 12:39:17 +02:00 |
|
Emmanuel Giner
|
8a43a2ab27
|
Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
|
2023-04-14 11:16:08 +02:00 |
|
eginer
|
3d1c307008
|
canged h_p to h
|
2023-04-14 10:56:07 +02:00 |
|
|
|
86ad99a753
|
Fix qp_extract_cipsi_data.py
|
2023-04-13 19:41:04 +02:00 |
|
|
|
d23227eb7e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-04-13 19:36:45 +02:00 |
|
|
|
4c0de615fb
|
Fix qp_extract_cipsi_data.py
|
2023-04-13 19:36:39 +02:00 |
|
Emmanuel Giner
|
da4d4a1164
|
Merge pull request #270 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 22:58:35 +02:00 |
|
eginer
|
79a7782681
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-12 22:44:28 +02:00 |
|
eginer
|
e3aadcf06c
|
last update on davidson S2
|
2023-04-12 22:44:14 +02:00 |
|
Emmanuel Giner
|
195479047a
|
Merge pull request #268 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 21:57:40 +02:00 |
|
Emmanuel Giner
|
3f91ed0bc7
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-12 18:50:37 +02:00 |
|
eginer
|
378079e560
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-12 18:44:00 +02:00 |
|
eginer
|
5cfff229a1
|
fixed bug in S2 for TC davidson
|
2023-04-12 18:43:44 +02:00 |
|
eginer
|
6be57e3c01
|
fixed bug in S2 for TC davidson
|
2023-04-12 17:10:06 +02:00 |
|
|
|
06be65745f
|
Merge pull request #269 from QuantumPackage/dev-stable
Dev stable
|
2023-04-11 12:59:43 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
|
2023-04-11 11:24:04 +02:00 |
|
eginer
|
367abb3d70
|
S2 OK in TC
|
2023-04-10 19:37:54 +02:00 |
|
eginer
|
fbe8c4b60f
|
working on S2 for TC: davidson with S2 penalty seems to work
|
2023-04-10 17:53:09 +02:00 |
|
eginer
|
042159a134
|
added h_p in davidson diagonalization hS2
|
2023-04-10 16:50:55 +02:00 |
|
eginer
|
f4bcf66b9b
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-10 16:13:04 +02:00 |
|
eginer
|
04715abc64
|
beginning to work on s2 for TC
|
2023-04-10 16:12:32 +02:00 |
|
|
|
dee12a7907
|
Fix call abort
|
2023-04-07 08:03:31 +02:00 |
|
eginer
|
450a80e307
|
fixed stupid problem in pt_charges
|
2023-04-03 14:32:25 +02:00 |
|
eginer
|
504d46f693
|
added print_mos
|
2023-04-01 18:41:47 +02:00 |
|
eginer
|
bcaca2bab1
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-29 15:48:11 +02:00 |
|
eginer
|
6d7d7ccfb4
|
set the threshold_cycle to 1e-10 by default
|
2023-03-29 15:47:59 +02:00 |
|
|
|
65598f02d3
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-28 14:36:34 +02:00 |
|
|
|
7e617bee13
|
COLLAPSE
|
2023-03-28 13:24:28 +02:00 |
|
|
|
405614c400
|
Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-28 13:18:22 +02:00 |
|
eginer
|
a38255cec9
|
added Hn.py
|
2023-03-28 12:43:15 +02:00 |
|
eginer
|
436b881580
|
added thresh_cycle
|
2023-03-28 11:21:19 +02:00 |
|
|
|
a2f229370b
|
Added replace_wf in h_apply
|
2023-03-23 15:13:30 +01:00 |
|
eginer
|
7aee93997a
|
added Hn.py
|
2023-03-23 13:08:09 +01:00 |
|
eginer
|
2ef2e8044d
|
added sort_wf.irp.f
|
2023-03-23 11:24:26 +01:00 |
|
eginer
|
ba447be2e8
|
added sort_wf
|
2023-03-23 11:12:02 +01:00 |
|
|
|
6a5f25f549
|
Merge pull request #267 from QuantumPackage/dev-stable
Dev stable
|
2023-03-21 17:53:33 +01:00 |
|
|
|
c19f486670
|
Added qp_extract_cipsi_data.py
|
2023-03-21 17:31:53 +01:00 |
|
|
|
d3bb04ec8d
|
Removed IO READ messages
|
2023-03-21 15:41:29 +01:00 |
|
|
|
08d86379d5
|
Updated release notes
|
2023-03-21 14:51:44 +01:00 |
|
|
|
e710d26237
|
Improve I/O on TC integrals
|
2023-03-17 19:23:07 +01:00 |
|
Emmanuel Giner
|
5a47c616c9
|
Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-17 11:27:08 +01:00 |
|
