|
|
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
continuous-integration/drone/push Build is failing
|
2023-04-28 11:39:53 +02:00 |
|
eginer
|
d3b76e5957
|
changed h_p to h
continuous-integration/drone/push Build is failing
|
2023-04-25 15:54:13 +02:00 |
|
|
|
64bfddbb00
|
Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
continuous-integration/drone/push Build is failing
|
2023-04-24 10:48:21 +02:00 |
|
|
|
67902d4377
|
Removed print_e_conv: should be replaced by python script
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build was killed
|
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 |
|
|
|
fc24491dbc
|
Merge branch 'master' into dev-stable
|
2023-04-21 13:09:34 +02:00 |
|
|
|
750ec9ca00
|
Fix f77zmq
continuous-integration/drone/push Build is failing
|
2023-04-19 09:31:36 +02:00 |
|
|
|
6b4bf5b601
|
Raise error
continuous-integration/drone/push Build is failing
|
2023-04-18 14:41:08 +02:00 |
|
|
|
5b6ecfa564
|
Improve thread-safety
continuous-integration/drone/push Build was killed
|
2023-04-17 17:03:16 +02:00 |
|
|
|
44d8672974
|
OMP Critial around format_w_error
continuous-integration/drone/push Build was killed
|
2023-04-17 16:24:07 +02:00 |
|
|
|
9c2fee6e1c
|
Improve extract_data
continuous-integration/drone/push Build was killed
|
2023-04-14 12:39:17 +02:00 |
|
Emmanuel Giner
|
8a43a2ab27
|
Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
continuous-integration/drone/push Build was killed
canged h_p to h
|
2023-04-14 11:16:08 +02:00 |
|
eginer
|
3d1c307008
|
canged h_p to h
continuous-integration/drone/push Build is failing
|
2023-04-14 10:56:07 +02:00 |
|
|
|
86ad99a753
|
Fix qp_extract_cipsi_data.py
continuous-integration/drone/push Build is failing
|
2023-04-13 19:41:04 +02:00 |
|
|
|
d23227eb7e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build was killed
|
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
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build was killed
|
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
continuous-integration/drone/push Build is failing
Dev stable
|
2023-04-11 12:59:43 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
continuous-integration/drone/push Build is failing
|
2023-04-11 11:24:04 +02:00 |
|
eginer
|
367abb3d70
|
S2 OK in TC
continuous-integration/drone/push Build was killed
|
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
continuous-integration/drone/push Build was killed
|
2023-04-07 08:03:31 +02:00 |
|
eginer
|
450a80e307
|
fixed stupid problem in pt_charges
continuous-integration/drone/push Build is failing
|
2023-04-03 14:32:25 +02:00 |
|
eginer
|
504d46f693
|
added print_mos
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build was killed
|
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
continuous-integration/drone/push Build was killed
|
2023-03-28 14:36:34 +02:00 |
|
