|
|
0618372b29
|
Commented out select_singles in TC
continuous-integration/drone/push Build is failing
|
2024-03-12 17:38:30 +01:00 |
|
|
|
37588e5207
|
Add NEED in generators_full_tc
|
2024-03-12 17:32:38 +01:00 |
|
|
|
6b7f2411b1
|
Add NEED in cipsi_utils
|
2024-03-12 17:31:49 +01:00 |
|
|
|
f816773102
|
Refactor CIPSI / TC-CIPSI
|
2024-03-12 17:27:43 +01:00 |
|
|
|
9a15fecd6a
|
Merging CIPSI and TC-CIPSI
|
2024-03-12 16:42:08 +01:00 |
|
|
|
0ef067337d
|
Introducing cipsi_utils for CIPSI and TC-CIPSI
|
2024-03-12 16:37:52 +01:00 |
|
eginer
|
2ea789bee9
|
removed STUPID stop in save_tc_natorb
continuous-integration/drone/push Build is failing
|
2024-03-08 17:25:48 +01:00 |
|
eginer
|
89aaf30460
|
removed stupid print in fci
continuous-integration/drone/push Build is failing
|
2024-03-05 19:18:04 +01:00 |
|
eginer
|
ee4074b3a9
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-05 17:45:16 +01:00 |
|
Emmanuel Giner
|
df2d43d51c
|
Merge pull request #321 from AbdAmmar/dev-stable
Dev stable
|
2024-03-05 17:45:06 +01:00 |
|
eginer
|
9a9e2cc049
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-05 17:24:31 +01:00 |
|
eginer
|
72daa98fa3
|
introduced TODO comments in TC
|
2024-03-05 17:24:29 +01:00 |
|
|
|
00770d6c95
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-03-05 15:54:13 +01:00 |
|
|
|
92a3ecae45
|
Fix propagation of error codes in qp command
|
2024-03-05 15:39:57 +01:00 |
|
|
|
590463063f
|
Adapted trexio file for full path
|
2024-03-05 15:37:09 +01:00 |
|
Abdallah Ammar
|
b0fdf35983
|
PROVIDING bug
|
2024-03-01 13:37:46 +01:00 |
|
eginer
|
099645e3fb
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2024-02-29 18:44:51 +01:00 |
|
eginer
|
36bae4971d
|
added some j for plotting
|
2024-02-29 18:44:40 +01:00 |
|
|
|
b108b69726
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2024-02-28 18:15:32 +01:00 |
|
|
|
9927328138
|
Changed dummy into ghost
|
2024-02-28 18:15:25 +01:00 |
|
AbdAmmar
|
5226bb2ef4
|
Merge pull request #34 from QuantumPackage/dev-stable
Dev stable
|
2024-02-28 15:48:06 +01:00 |
|
|
|
e9463ae681
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2024-02-28 15:46:48 +01:00 |
|
|
|
30096e07ea
|
Merging TC with cipsi
|
2024-02-28 15:02:39 +01:00 |
|
|
|
ce43b16fc0
|
Fixed bug in PT2 with fast stochastic convergence
|
2024-02-28 14:46:23 +01:00 |
|
AbdAmmar
|
8e2d2120b0
|
Merge pull request #33 from QuantumPackage/dev-stable
Dev stable
|
2024-02-27 19:02:41 +01:00 |
|
eginer
|
1fc6b914f3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2024-02-26 15:33:47 +01:00 |
|
eginer
|
b9932c0e77
|
added swaping between Left/Right MOs when large angles
|
2024-02-26 15:33:36 +01:00 |
|
AbdAmmar
|
7fc4c81485
|
few modif
|
2024-02-23 23:51:03 +01:00 |
|
|
|
3319d78816
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2024-02-23 13:18:31 +01:00 |
|
|
|
9c49be2f59
|
Added mo_symmetry in qp_convert
|
2024-02-23 13:16:55 +01:00 |
|
|
|
ad1fd55fe9
|
Add mo_symmetry
|
2024-02-23 13:08:02 +01:00 |
|
AbdAmmar
|
fcde51ea00
|
small modif
|
2024-02-22 08:15:01 +01:00 |
|
|
|
ba08b70d2f
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2024-02-21 16:45:30 +01:00 |
|
AbdAmmar
|
6b9649fc2c
|
Merge pull request #32 from QuantumPackage/dev-stable
Dev stable
|
2024-02-19 10:47:41 +01:00 |
|
eginer
|
ac805f9f01
|
added some reference numbers in the example_casscf_multistate.sh
continuous-integration/drone/push Build is failing
|
2024-02-18 15:25:38 +01:00 |
|
eginer
|
fa877df399
|
added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
|
2024-02-18 15:12:39 +01:00 |
|
AbdAmmar
|
6fa207a9fb
|
Boys & Handy Jastrow: OK
|
2024-02-16 16:45:54 +01:00 |
|
Abdallah Ammar
|
9dc8c0653d
|
added Boys & Handy's Jastrow
|
2024-02-15 20:37:56 +01:00 |
|
eginer
|
22c99a0484
|
done some cleaning in the casscf and added a detailed example of Multi state CASSCF
continuous-integration/drone/push Build is failing
|
2024-02-15 19:32:15 +01:00 |
|
eginer
|
c58bf2aa8f
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-15 18:05:50 +01:00 |
|
eginer
|
fbb946d8f4
|
removed the systematic save of MOs in casscf
|
2024-02-15 16:46:05 +01:00 |
|
|
|
d619c621fc
|
DGEMM in pseudo-inverse
continuous-integration/drone/push Build is failing
|
2024-02-12 18:21:59 +01:00 |
|
|
|
1b9a75f488
|
Fixed pseudo-inverse (extrapolations)
|
2024-02-12 18:19:05 +01:00 |
|
eginer
|
419ed79c49
|
added transition two rdm
continuous-integration/drone/push Build is failing
|
2024-02-10 12:48:29 +01:00 |
|
|
|
5b5df61960
|
Fixed linear algebra
continuous-integration/drone/push Build is failing
|
2024-02-08 14:13:10 +01:00 |
|
|
|
56b57eb2e1
|
Merge branch 'master' into dev-stable
continuous-integration/drone/push Build is failing
|
2024-02-08 08:51:45 +01:00 |
|
|
|
c89946b847
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2024-02-08 08:50:20 +01:00 |
|
|
|
b5b0cdb27a
|
README.md
|
2024-02-08 08:50:14 +01:00 |
|
|
|
abc0affb64
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-02-08 08:45:21 +01:00 |
|
|
|
11427ec0eb
|
Merge pull request #317 from AbdAmmar/dev-stable
Dev stable
|
2024-02-08 08:45:16 +01:00 |
|
