|
|
f0b71bc2b0
|
Add libtrexio in configure
|
2023-05-10 18:06:50 +02:00 |
|
|
|
46e3faed3c
|
allow no basis set
|
2023-05-10 15:05:18 +02:00 |
|
|
|
52da1de877
|
qp_extract_cipsi_data.py uses qp_json
|
2023-05-10 12:54:02 +02:00 |
|
|
|
20bed4f44a
|
Fix reversed print of minimum PT2 in extrapolations
|
2023-05-10 12:22:56 +02:00 |
|
|
|
f314c5abc2
|
Added qp_json
|
2023-05-10 11:14:57 +02:00 |
|
|
|
0272c6489a
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-05-10 10:12:18 +02:00 |
|
|
|
b4dfe10ef4
|
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Orbital localization + orbital optimization
|
2023-05-09 19:38:00 +02:00 |
|
|
|
b99254fbc5
|
Merge branch 'master' into dev-stable
|
2023-05-05 12:25:52 +02:00 |
|
|
|
c96e7c754e
|
mo_num -> n_core_inact_act_orb in RDMs
|
2023-05-05 12:25:37 +02:00 |
|
|
|
0330ac6ccc
|
4idx transformation with cholesky
|
2023-05-04 15:50:40 +02:00 |
|
|
|
5e26befc1e
|
Merge branch 'master' into dev-stable
|
2023-05-04 11:56:22 +02:00 |
|
|
|
e8782546c1
|
Better fix for pt2_max
|
2023-05-04 11:54:35 +02:00 |
|
|
|
ba2e783e8c
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:58 +02:00 |
|
|
|
bfdfb546bd
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:17 +02:00 |
|
|
|
c80ebe27b8
|
Introducing Cholesky-decomposed SCF
|
2023-04-28 11:39:53 +02:00 |
|
eginer
|
d3b76e5957
|
changed h_p to h
|
2023-04-25 15:54:13 +02:00 |
|
|
|
64bfddbb00
|
Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
|
2023-04-24 10:48:21 +02:00 |
|
|
|
67902d4377
|
Removed print_e_conv: should be replaced by python script
|
2023-04-24 01:36:49 +02:00 |
|
|
|
54a88fe4ca
|
Added JSON to fci_tc_bi
|
2023-04-24 01:32:05 +02:00 |
|
|
|
918839fbf6
|
Added JSON in FCI_TC
|
2023-04-24 01:22:24 +02:00 |
|
|
|
dd5291d90d
|
Added exc_energy_error.py
|
2023-04-24 01:01:31 +02:00 |
|
|
|
5fb6ed0180
|
Added JSON in FCI
|
2023-04-24 00:50:07 +02:00 |
|
|
|
528bf20e1e
|
Cleaning useless function
|
2023-04-21 18:10:08 +02:00 |
|
|
|
5039bb674d
|
Fixed need for JSON
|
2023-04-21 18:08:54 +02:00 |
|
|
|
551f664166
|
Merge branch 'io' into dev-stable
|
2023-04-21 15:45:32 +02:00 |
|
|
|
a1debf8102
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-04-21 15:15:40 +02:00 |
|
|
|
94662d3da0
|
Introduced JSON
|
2023-04-21 15:11:50 +02:00 |
|
|
|
20d057b7d1
|
unecessary parameter
|
2023-04-21 13:44:51 +02:00 |
|
|
|
f228b0a3a4
|
missing program
|
2023-04-21 13:43:49 +02:00 |
|
|
|
fc24491dbc
|
Merge branch 'master' into dev-stable
|
2023-04-21 13:09:34 +02:00 |
|
|
|
750ec9ca00
|
Fix f77zmq
|
2023-04-19 09:31:36 +02:00 |
|
|
|
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 |
|
