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biblio

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c3c7c69853 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable AbdAmmar 2024-03-11 10:22:07 +0100
d405aea957 few mom opt AbdAmmar 2024-03-11 10:21:59 +0100
8031839761 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-08 17:27:21 +0100
3f861a41b5 added the thresh_de_tc_angles keyword in minimize tc angles eginer 2024-03-08 17:27:18 +0100
2ea789bee9 removed STUPID stop in save_tc_natorb eginer 2024-03-08 17:25:48 +0100
0c2f912497 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable Abdallah Ammar 2024-03-07 07:35:03 +0100
eaab1b8064 few modif for HHG Abdallah Ammar 2024-03-07 07:34:59 +0100
89aaf30460 removed stupid print in fci eginer 2024-03-05 19:18:04 +0100
ee4074b3a9 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-05 17:45:16 +0100
df2d43d51c

Merge pull request #321 from AbdAmmar/dev-stable Emmanuel Giner 2024-03-05 17:45:06 +0100
9a9e2cc049 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-03-05 17:24:31 +0100
72daa98fa3 introduced TODO comments in TC eginer 2024-03-05 17:24:29 +0100
00770d6c95 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-03-05 15:54:13 +0100
92a3ecae45 Fix propagation of error codes in qp command Anthony Scemama 2024-03-05 15:39:57 +0100
590463063f Adapted trexio file for full path Anthony Scemama 2024-03-05 15:37:09 +0100
b0fdf35983 PROVIDING bug Abdallah Ammar 2024-03-01 13:37:46 +0100
099645e3fb Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-02-29 18:44:51 +0100
36bae4971d added some j for plotting eginer 2024-02-29 18:44:40 +0100
b108b69726 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-02-28 18:15:32 +0100
9927328138 Changed dummy into ghost Anthony Scemama 2024-02-28 18:15:25 +0100
5226bb2ef4

Merge pull request #34 from QuantumPackage/dev-stable AbdAmmar 2024-02-28 15:48:06 +0100
e9463ae681 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2024-02-28 15:46:48 +0100
30096e07ea Merging TC with cipsi Anthony Scemama 2024-02-28 15:02:39 +0100
ce43b16fc0 Fixed bug in PT2 with fast stochastic convergence Anthony Scemama 2024-02-28 14:46:23 +0100
8e2d2120b0

Merge pull request #33 from QuantumPackage/dev-stable AbdAmmar 2024-02-27 19:02:41 +0100
1fc6b914f3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-02-26 15:33:47 +0100
b9932c0e77 added swaping between Left/Right MOs when large angles eginer 2024-02-26 15:33:36 +0100
7fc4c81485 few modif AbdAmmar 2024-02-23 23:51:03 +0100
3319d78816 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-02-23 13:18:31 +0100
9c49be2f59 Added mo_symmetry in qp_convert Anthony Scemama 2024-02-23 13:16:55 +0100
ad1fd55fe9 Add mo_symmetry Anthony Scemama 2024-02-23 13:08:02 +0100
fcde51ea00 small modif AbdAmmar 2024-02-22 08:15:01 +0100
ba08b70d2f Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2024-02-21 16:45:30 +0100
6b9649fc2c

Merge pull request #32 from QuantumPackage/dev-stable AbdAmmar 2024-02-19 10:47:41 +0100
ac805f9f01 added some reference numbers in the example_casscf_multistate.sh eginer 2024-02-18 15:25:38 +0100
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 eginer 2024-02-18 15:12:39 +0100
6fa207a9fb Boys & Handy Jastrow: OK AbdAmmar 2024-02-16 16:45:54 +0100
9dc8c0653d added Boys & Handy's Jastrow Abdallah Ammar 2024-02-15 20:37:56 +0100
22c99a0484 done some cleaning in the casscf and added a detailed example of Multi state CASSCF eginer 2024-02-15 19:32:15 +0100
c58bf2aa8f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-02-15 18:05:50 +0100
fbb946d8f4 removed the systematic save of MOs in casscf eginer 2024-02-15 16:46:05 +0100
d619c621fc DGEMM in pseudo-inverse Anthony Scemama 2024-02-12 18:21:59 +0100
1b9a75f488 Fixed pseudo-inverse (extrapolations) Anthony Scemama 2024-02-12 18:18:53 +0100
419ed79c49 added transition two rdm eginer 2024-02-10 12:48:29 +0100
5b5df61960 Fixed linear algebra Anthony Scemama 2024-02-08 14:13:10 +0100
56b57eb2e1 Merge branch 'master' into dev-stable Anthony Scemama 2024-02-08 08:51:45 +0100
650101a2de

Merge pull request #318 from QuantumPackage/scemama-patch-1 Anthony Scemama 2024-02-08 08:51:39 +0100
5296ce031d

Update README.md Anthony Scemama 2024-02-08 08:51:00 +0100
c89946b847 Merge branch 'master' of github.com:QuantumPackage/qp2 Anthony Scemama 2024-02-08 08:50:20 +0100
b5b0cdb27a README.md Anthony Scemama 2024-02-08 08:50:14 +0100
abc0affb64 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-02-08 08:45:21 +0100
11427ec0eb

Merge pull request #317 from AbdAmmar/dev-stable Anthony Scemama 2024-02-08 08:45:16 +0100
42fd8ec68b Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable AbdAmmar 2024-02-04 19:57:03 +0100
da2ee20723 added 1e-term to Mu_Nu AbdAmmar 2024-02-04 19:56:23 +0100
824336d939

Update README.md AbdAmmar 2024-02-04 13:30:55 +0100
acd26fdeb0 doc for Mu_Nu AbdAmmar 2024-02-04 13:29:10 +0100
c9caec5f7e added Mu_Nu Jastrow AbdAmmar 2024-02-04 13:22:26 +0100
9e1b2f35d3 added Charge_Harmonizer for numerical integrals AbdAmmar 2024-02-01 08:57:07 +0100
6269cb6516 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-01-30 19:52:35 +0100
74dac4680c

Merge pull request #316 from Ydrnan/dev-stable-add Anthony Scemama 2024-01-26 21:42:10 +0100
98a9f3ab09

Merge pull request #315 from AbdAmmar/dev-stable Anthony Scemama 2024-01-26 21:41:29 +0100
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv AbdAmmar 2024-01-26 19:50:18 +0100
0b83c1ab8b mkl with gfortran ydamour 2024-01-26 17:34:16 +0100
c0a4b7890e Fix bug in complex svd Anthony Scemama 2024-01-26 13:19:21 +0100
8018440410 OPENMP & DGEMM in pseudo_inv AbdAmmar 2024-01-25 22:13:13 +0100
3cab869c2d optim in 1e-Jastrow AbdAmmar 2024-01-25 22:12:26 +0100
d35131967c Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Emmanuel Giner LCT 2024-01-25 14:43:29 +0100
b91eb884d6

Merge pull request #314 from AbdAmmar/dev-stable Anthony Scemama 2024-01-24 22:21:09 +0100
9b2ba694d9 Improved AosxAos representations of 1e-Jastrow AbdAmmar 2024-01-24 19:25:17 +0100
ec5b391731

Merge pull request #313 from AbdAmmar/dev-stable Anthony Scemama 2024-01-23 13:41:58 +0100
bb8dd171b8 Charge_Harmonizer_AO: OK AbdAmmar 2024-01-23 13:25:16 +0100
ba73d91fd3 AOs deb AbdAmmar 2024-01-18 12:10:49 +0100
8534b5c104 fixed bug for env_type = None AbdAmmar 2024-01-17 19:23:24 +0100
31bb892b65 Better error message Anthony Scemama 2024-01-17 11:45:24 +0100
35a773ef7e j1e + j2e added properly Abdallah Ammar 2024-01-17 11:10:28 +0100
bab59335f3 debuging 1e-Jastrow AbdAmmar 2024-01-17 06:11:06 +0100
3dd43d5bba fit of j1e in AO basis looks very different AbdAmmar 2024-01-17 01:59:15 +0100
430606a617 added fit 1e-Jastrow on AOs AbdAmmar 2024-01-16 23:10:44 +0100
e163f94aeb

Merge pull request #31 from QuantumPackage/dev-stable AbdAmmar 2024-01-16 19:19:41 +0100
a9f4f3324f

Merge pull request #30 from AbdAmmar/dev-stable-tc-scf AbdAmmar 2024-01-16 19:18:19 +0100
79db77633e Merge branch 'dev-stable' into dev-stable-tc-scf AbdAmmar 2024-01-16 19:15:14 +0100
7bcc963a32 homogenisation avec qmch=chem AbdAmmar 2024-01-16 19:07:20 +0100
2f40ff5776

Update README.md AbdAmmar 2024-01-16 01:13:44 +0100
ea67ba8632

Update README.md AbdAmmar 2024-01-16 00:08:46 +0100
da7edff3b7 added README for Jastrow AbdAmmar 2024-01-16 00:02:25 +0100
c3c65927ca added charge-harmonizer one-body Jastrow AbdAmmar 2024-01-15 23:35:26 +0100
fbcd70db2c hamiltonian -> jastrow AbdAmmar 2024-01-15 19:02:05 +0100
b4ba0eda6f new keywords for Jastrow AbdAmmar 2024-01-15 12:05:26 +0100
ef60141fbf new keywords for Jastrow AbdAmmar 2024-01-15 12:02:38 +0100
bc042cefa2 Fixed previous commit Anthony Scemama 2024-01-10 11:14:49 +0100
f5bacaa999 Added generate_cas_space and cas_complete Anthony Scemama 2024-01-10 11:09:17 +0100
bc1957c45a print angles for tc-scf AbdAmmar 2023-12-28 17:11:22 +0100
e3beae681b handling degerated vectors correctly for bi-orthogonality AbdAmmar 2023-12-23 16:35:08 +0100
368450f72b few modif in tc-scf AbdAmmar 2023-12-23 12:32:02 +0100
a6c26a75e9 Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf AbdAmmar 2023-12-23 09:26:29 +0100
6235c2015d added non-sym diag for tc-rpa Abdallah Ammar 2023-12-22 20:15:58 +0100
6bac69abac Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-12-05 17:21:47 +0100
4f296efb66 Fixed qp_export_as_tgz Anthony Scemama 2023-12-05 17:19:47 +0100
cf6ecaa266

Merge pull request #308 from QuantumPackage/macos Anthony Scemama 2023-11-30 01:38:24 +0100
b25489e14c Fix modifying determinants before mo_label exists Anthony Scemama 2023-11-27 14:25:05 +0100