9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Commit Graph

1551 Commits

Author SHA1 Message Date
f475446d9d Improved qp command 2023-04-14 16:35:06 +02:00
9c2fee6e1c Improve extract_data
Some checks reported errors
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
Some checks reported errors
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
Some checks failed
continuous-integration/drone/push Build is failing
2023-04-14 10:56:07 +02:00
86ad99a753 Fix qp_extract_cipsi_data.py
Some checks failed
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
Some checks reported errors
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
Some checks failed
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
Some checks reported errors
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
Some checks failed
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
Some checks failed
continuous-integration/drone/push Build is failing
2023-04-11 11:24:04 +02:00
eginer
367abb3d70 S2 OK in TC
Some checks reported errors
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
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-04-07 08:03:31 +02:00
eginer
450a80e307 fixed stupid problem in pt_charges
Some checks failed
continuous-integration/drone/push Build is failing
2023-04-03 14:32:25 +02:00
eginer
504d46f693 added print_mos
Some checks failed
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
Some checks reported errors
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
Some checks reported errors
continuous-integration/drone/push Build was killed
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
Some checks failed
continuous-integration/drone/push Build is failing
2023-03-23 15:13:30 +01:00
eginer
7aee93997a added Hn.py
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-03-23 13:08:09 +01:00
eginer
2ef2e8044d added sort_wf.irp.f
Some checks reported errors
continuous-integration/drone/push Build was killed
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
Some checks reported errors
continuous-integration/drone/push Build was killed
Dev stable
2023-03-21 17:53:33 +01:00
c19f486670 Added qp_extract_cipsi_data.py
Some checks reported errors
continuous-integration/drone/push Build was killed
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
Some checks reported errors
continuous-integration/drone/push Build was killed
Dev stable tc scf
2023-03-17 11:27:08 +01:00
eginer
29230b175d added script_fci_tc.sh
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-03-17 11:26:51 +01:00
eginer
edefcef1a3 added the get_fci_conv.sh script
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-03-16 22:11:26 +01:00
eginer
db0c198788 merged with debug-fci-tc
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-03-16 14:08:57 +01:00
eginer
22fb8c17e2 fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho 2023-03-16 14:00:21 +01:00
eginer
d1068047e8 trying to debug some psi_det_generators stuffs in fci_tc_bi 2023-03-15 14:33:10 +01:00
eginer
4e35f9dbf6 does not work 2023-03-15 11:55:03 +01:00
eginer
a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC
Some checks failed
continuous-integration/drone/push Build is failing
2023-03-14 23:49:38 +01:00
AbdAmmar
bea45d618f
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-03-14 21:27:45 +01:00