10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-16 02:53:51 +01:00
Commit Graph

1858 Commits

Author SHA1 Message Date
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
AbdAmmar
9d297795a4
Merge pull request #278 from AbdAmmar/dev-stable-tc-scf
added jast 104 & 105
2023-04-23 21:15:14 +02:00
AbdAmmar
e1dc8b9ec3 added jast 104 & 105 2023-04-23 21:14:17 +02:00
AbdAmmar
6e0f9b9549
Merge pull request #277 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-04-21 22:29:05 +02:00
Abdallah Ammar
195c7402cf DGEMM added and tested for Be(VDZ) 2023-04-21 22:22:25 +02:00
Abdallah Ammar
333d8a551c v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +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
AbdAmmar
53c20b430f
Merge pull request #11 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-16 20:03:00 +02:00
AbdAmmar
127837d92b
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf 2023-04-16 20:02:49 +02:00
Abdallah Ammar
16a17f021a fixed inout problem 2023-04-16 19:47:00 +02:00
Abdallah Ammar
eea6758d26 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-16 19:27:22 +02:00
Abdallah Ammar
8a88bbb09d Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-04-16 03:43:32 +02:00
Abdallah Ammar
cc93d54f98 extract in better format 2023-04-16 03:43:28 +02:00
AbdAmmar
891248a0df
Merge pull request #10 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
2023-04-15 01:07:43 +02:00
AbdAmmar
fb99d995e1
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf 2023-04-15 01:07:29 +02:00
Abdallah Ammar
e4664975e1 fixed bug in tc_bi_ortho 2023-04-15 00:59:22 +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
Abdallah Ammar
ef34717378 removed s2 penality 2023-04-14 02:12:53 +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
Abdallah Ammar
948f839952 print correctly after diag 2023-04-13 13:22:04 +02:00
Abdallah Ammar
b1df3d6d03 save l/r coef after diag 2023-04-13 13:03:10 +02:00
AbdAmmar
31178523fc
Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-12 23:13:21 +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
AbdAmmar
ecfcc42320
Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-12 21:36:10 +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