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2.0.0

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5296ce031d

Update README.md Anthony Scemama 2024-02-08 08:51:00 +01:00
c89946b847 Merge branch 'master' of github.com:QuantumPackage/qp2 Anthony Scemama 2024-02-08 08:50:20 +01:00
b5b0cdb27a README.md Anthony Scemama 2024-02-08 08:50:14 +01:00
abc0affb64 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-02-08 08:45:21 +01:00
11427ec0eb

Merge pull request #317 from AbdAmmar/dev-stable Anthony Scemama 2024-02-08 08:45:16 +01:00
42fd8ec68b Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable AbdAmmar 2024-02-04 19:57:03 +01:00
da2ee20723 added 1e-term to Mu_Nu AbdAmmar 2024-02-04 19:56:23 +01:00
824336d939

Update README.md AbdAmmar 2024-02-04 13:30:55 +01:00
acd26fdeb0 doc for Mu_Nu AbdAmmar 2024-02-04 13:29:10 +01:00
c9caec5f7e added Mu_Nu Jastrow AbdAmmar 2024-02-04 13:22:26 +01:00
9e1b2f35d3 added Charge_Harmonizer for numerical integrals AbdAmmar 2024-02-01 08:57:07 +01:00
6269cb6516 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-01-30 19:52:35 +01:00
74dac4680c

Merge pull request #316 from Ydrnan/dev-stable-add Anthony Scemama 2024-01-26 21:42:10 +01:00
98a9f3ab09

Merge pull request #315 from AbdAmmar/dev-stable Anthony Scemama 2024-01-26 21:41:29 +01:00
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv AbdAmmar 2024-01-26 19:50:18 +01:00
0b83c1ab8b mkl with gfortran ydamour 2024-01-26 17:34:16 +01:00
c0a4b7890e Fix bug in complex svd Anthony Scemama 2024-01-26 13:19:21 +01:00
8018440410 OPENMP & DGEMM in pseudo_inv AbdAmmar 2024-01-25 22:13:13 +01:00
3cab869c2d optim in 1e-Jastrow AbdAmmar 2024-01-25 22:12:26 +01:00
d35131967c Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable Emmanuel Giner LCT 2024-01-25 14:43:29 +01:00
b91eb884d6

Merge pull request #314 from AbdAmmar/dev-stable Anthony Scemama 2024-01-24 22:21:09 +01:00
9b2ba694d9 Improved AosxAos representations of 1e-Jastrow AbdAmmar 2024-01-24 19:25:17 +01:00
ec5b391731

Merge pull request #313 from AbdAmmar/dev-stable Anthony Scemama 2024-01-23 13:41:58 +01:00
bb8dd171b8 Charge_Harmonizer_AO: OK AbdAmmar 2024-01-23 13:25:16 +01:00
ba73d91fd3 AOs deb AbdAmmar 2024-01-18 12:10:49 +01:00
8534b5c104 fixed bug for env_type = None AbdAmmar 2024-01-17 19:23:24 +01:00
31bb892b65 Better error message Anthony Scemama 2024-01-17 11:45:24 +01:00
35a773ef7e j1e + j2e added properly Abdallah Ammar 2024-01-17 11:10:28 +01:00
bab59335f3 debuging 1e-Jastrow AbdAmmar 2024-01-17 06:11:06 +01:00
3dd43d5bba fit of j1e in AO basis looks very different AbdAmmar 2024-01-17 01:59:15 +01:00
430606a617 added fit 1e-Jastrow on AOs AbdAmmar 2024-01-16 23:10:44 +01:00
e163f94aeb

Merge pull request #31 from QuantumPackage/dev-stable AbdAmmar 2024-01-16 19:19:41 +01:00
a9f4f3324f

Merge pull request #30 from AbdAmmar/dev-stable-tc-scf AbdAmmar 2024-01-16 19:18:19 +01:00
79db77633e Merge branch 'dev-stable' into dev-stable-tc-scf AbdAmmar 2024-01-16 19:15:14 +01:00
7bcc963a32 homogenisation avec qmch=chem AbdAmmar 2024-01-16 19:07:20 +01:00
2f40ff5776

Update README.md AbdAmmar 2024-01-16 01:13:44 +01:00
ea67ba8632

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

Merge pull request #308 from QuantumPackage/macos Anthony Scemama 2023-11-30 01:38:24 +01:00
b25489e14c Fix modifying determinants before mo_label exists Anthony Scemama 2023-11-27 14:25:05 +01:00
a6b02cf59e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-11-17 18:06:12 +01:00
a25c71f881 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-11-17 14:56:31 +01:00
6e8b1e5d0c added density matrix nstates on AO basis eginer 2023-11-17 14:56:25 +01:00
6a1c10f4fb Fix missing mo_label in qp_convert Anthony Scemama 2023-11-16 19:21:18 +01:00
b5637661fa Fix shell_index when converting file Anthony Scemama 2023-11-15 13:10:14 +01:00
d4d4393956 cas_ful -> cas_full Anthony Scemama 2023-11-11 16:13:23 +01:00
bcdc172aec Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-11-10 14:34:25 +01:00
0f320db735

Merge pull request #309 from QuantumPackage/dev-stable v2.2.2 Anthony Scemama 2023-11-08 17:28:59 +01:00
ea55dc860b

Merge pull request #310 from scemama/master Anthony Scemama 2023-11-08 17:15:47 +01:00
7690a8d654 Fix bug in casscf Anthony Scemama 2023-11-07 11:50:41 +01:00
c0e76b8f26 More robust zcat Anthony Scemama 2023-11-07 11:28:18 +01:00
c41737b494 Fixing compilation Anthony Scemama 2023-11-07 11:12:10 +01:00
62386b2dbd Set qmckl as optional Anthony Scemama 2023-11-07 10:42:19 +01:00
22ed2e8baf Fixed configure problem Anthony Scemama 2023-11-07 10:40:56 +01:00
b95c8142a5 Moved many modules in plugins/local for quicker installation Anthony Scemama 2023-11-07 10:27:34 +01:00
8ceb5734aa remove non standard characters pfloos 2023-10-30 11:43:03 +01:00
9fc4b6d63b v0 of tc-dRPA Abdallah Ammar 2023-10-28 21:53:04 +02:00
01a77edd36

Merge pull request #28 from QuantumPackage/dev-stable AbdAmmar 2023-10-28 00:20:31 +02:00
4745c73c8f

Merge pull request #27 from AbdAmmar/dev-stable-tc-scf AbdAmmar 2023-10-28 00:19:13 +02:00
280940dd11

Merge branch 'master' into dev-stable Anthony Scemama 2023-10-26 15:09:02 +02:00
bae76e9243 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-26 15:06:57 +02:00
ec282e5b5d Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-19 17:52:34 +02:00
3f38c0a9da Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2023-10-25 19:29:20 +02:00
c895000b45 beginning to tests mu(r) eginer 2023-10-25 19:29:11 +02:00
88010afecd added jastrow mu(r) which seems to work eginer 2023-10-25 15:11:34 +02:00
9ff4f2437c

Merge pull request #307 from QuantumPackage/dev-stable macos Anthony Scemama 2023-10-23 15:30:52 +02:00
6b4b7afbe4

Merge branch 'macos' into dev-stable Anthony Scemama 2023-10-23 15:30:35 +02:00
2eab7ed0c6

Merge pull request #297 from QuantumPackage/dev-stable v2.1.1 Anthony Scemama 2023-10-23 15:23:43 +02:00
b78bbda53b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-10-19 23:35:51 +02:00
3fe01fe503 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-19 17:51:27 +02:00
06b8370e42 Update irpf90 Anthony Scemama 2023-10-19 17:51:17 +02:00
aa9ad710a9 add lib64 to library_path Anthony Scemama 2023-10-19 17:42:27 +02:00
f437a84adb Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf Abdallah Ammar 2023-10-18 23:53:50 +02:00
1b7463b86b fixed sgn error in jast_deriv Abdallah Ammar 2023-10-18 23:53:47 +02:00
6fba691382

Merge pull request #26 from QuantumPackage/dev-stable AbdAmmar 2023-10-18 23:53:14 +02:00
edecd3487d

Merge branch 'dev-stable-tc-scf' into dev-stable AbdAmmar 2023-10-18 23:53:01 +02:00
436e552cf8 Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-18 09:09:49 +02:00
7369b1488b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2023-10-18 09:08:57 +02:00
a3db8bb242 Fix ezfio save Anthony Scemama 2023-10-18 09:08:37 +02:00
50800f41c3 Fixing tests Anthony Scemama 2023-10-18 00:13:10 +02:00
16565bbda4 Fixing tests Anthony Scemama 2023-10-17 23:28:08 +02:00
d4d42f2851 Fixing tests Anthony Scemama 2023-10-17 17:52:43 +02:00
b911b8d279 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable Anthony Scemama 2023-10-17 00:28:59 +02:00
c7599febfb Fix bug in Jastrow Anthony Scemama 2023-10-17 00:28:47 +02:00
14d5268d1b Fixing compilation Anthony Scemama 2023-10-16 16:37:08 +02:00
ad498b073e Added use_only_lr for long-range only integrals Anthony Scemama 2023-10-16 16:29:28 +02:00
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module Anthony Scemama 2023-10-16 16:18:58 +02:00