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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Commit Graph

1333 Commits

Author SHA1 Message Date
AbdAmmar
c3c7c69853 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-03-11 10:22:07 +01:00
AbdAmmar
d405aea957 few mom opt 2024-03-11 10:21:59 +01:00
Abdallah Ammar
0c2f912497 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-03-07 07:35:03 +01:00
Abdallah Ammar
eaab1b8064 few modif for HHG 2024-03-07 07:34:59 +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
eginer
1fc6b914f3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 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
3319d78816 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-02-23 13:18:31 +01:00
ad1fd55fe9 Add mo_symmetry 2024-02-23 13:08:02 +01:00
eginer
ac805f9f01 added some reference numbers in the example_casscf_multistate.sh 2024-02-18 15:25:38 +01:00
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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
eginer
22c99a0484 done some cleaning in the casscf and added a detailed example of Multi state CASSCF 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 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 2024-02-10 12:48:29 +01:00
5b5df61960 Fixed linear algebra 2024-02-08 14:13:10 +01:00
56b57eb2e1 Merge branch 'master' into dev-stable 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
6269cb6516 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-01-30 19:52:35 +01:00
AbdAmmar
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv 2024-01-26 19:50:18 +01:00
c0a4b7890e Fix bug in complex svd 2024-01-26 13:19:21 +01:00
AbdAmmar
8018440410 OPENMP & DGEMM in pseudo_inv 2024-01-25 22:13:13 +01:00
AbdAmmar
3cab869c2d optim in 1e-Jastrow 2024-01-25 22:12:26 +01:00
AbdAmmar
e163f94aeb
Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
2024-01-16 19:19:41 +01:00
AbdAmmar
fbcd70db2c hamiltonian -> jastrow 2024-01-15 19:02:05 +01:00
AbdAmmar
ef60141fbf new keywords for Jastrow 2024-01-15 12:02:38 +01:00
bc042cefa2 Fixed previous commit 2024-01-10 11:14:49 +01:00
f5bacaa999 Added generate_cas_space and cas_complete 2024-01-10 11:09:17 +01:00
AbdAmmar
368450f72b few modif in tc-scf 2023-12-23 12:32:02 +01:00
AbdAmmar
a6c26a75e9 Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf 2023-12-23 09:26:29 +01:00
Abdallah Ammar
6235c2015d added non-sym diag for tc-rpa 2023-12-22 20:15:58 +01:00
4f296efb66 Fixed qp_export_as_tgz 2023-12-05 17:19:47 +01:00
b25489e14c Fix modifying determinants before mo_label exists 2023-11-27 14:25:05 +01:00
eginer
a25c71f881 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-11-17 14:56:31 +01:00
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6e8b1e5d0c added density matrix nstates on AO basis 2023-11-17 14:56:25 +01:00
d4d4393956 cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
7690a8d654 Fix bug in casscf 2023-11-07 11:50:41 +01:00
c41737b494 Fixing compilation 2023-11-07 11:12:10 +01:00
22ed2e8baf Fixed configure problem 2023-11-07 10:40:56 +01:00
b95c8142a5 Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +01:00
8ceb5734aa remove non standard characters 2023-10-30 11:43:03 +01:00
Abdallah Ammar
9fc4b6d63b v0 of tc-dRPA 2023-10-28 21:53:04 +02:00
eginer
3f38c0a9da Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-25 19:29:20 +02:00
eginer
c895000b45 beginning to tests mu(r) 2023-10-25 19:29:11 +02:00
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88010afecd added jastrow mu(r) which seems to work 2023-10-25 15:11:34 +02:00