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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-13 17:03:39 +01:00
Commit Graph

1306 Commits

Author SHA1 Message Date
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
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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
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2023-12-05 17:19:47 +01:00
b25489e14c Fix modifying determinants before mo_label exists
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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
eginer
6e8b1e5d0c added density matrix nstates on AO basis 2023-11-17 14:56:25 +01:00
d4d4393956 cas_ful -> cas_full
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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
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2023-10-30 11:43:03 +01:00
Abdallah Ammar
9fc4b6d63b v0 of tc-dRPA 2023-10-28 21:53:04 +02:00
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3f38c0a9da Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-25 19:29:20 +02:00
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c895000b45 beginning to tests mu(r) 2023-10-25 19:29:11 +02:00
eginer
88010afecd added jastrow mu(r) which seems to work 2023-10-25 15:11:34 +02:00
6b4b7afbe4
Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
3fe01fe503 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-19 17:51:27 +02:00
06b8370e42 Update irpf90 2023-10-19 17:51:17 +02:00
Abdallah Ammar
f437a84adb Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-10-18 23:53:50 +02:00
Abdallah Ammar
1b7463b86b fixed sgn error in jast_deriv 2023-10-18 23:53:47 +02:00
AbdAmmar
edecd3487d
Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-10-18 23:53:01 +02:00
436e552cf8 Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
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2023-10-18 09:09:49 +02:00
7369b1488b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-18 09:08:57 +02:00
a3db8bb242 Fix ezfio save 2023-10-18 09:08:37 +02:00
50800f41c3 Fixing tests
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2023-10-18 00:13:10 +02:00
16565bbda4 Fixing tests 2023-10-17 23:35:14 +02:00
d4d42f2851 Fixing tests
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2023-10-17 17:52:43 +02:00
14d5268d1b Fixing compilation 2023-10-16 16:37:08 +02:00
ad498b073e Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
676d5c3a73 Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00
4257185f12 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-13 15:10:55 +02:00
a4a799837b Fix natorb with numerical integrals of Jastrow 2023-10-13 15:10:51 +02:00
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8a02620908 minor modif
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2023-10-12 16:15:17 +02:00
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a64d02ab42 trying to work on natorb
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2023-10-11 15:45:51 +02:00
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413327188e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-11 14:06:57 +02:00
bce700526d Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00
999839b839 Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
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d9b2298d9a improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
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1739ec4f4a added some mcscf fock printing 2023-10-06 14:50:17 +02:00
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2b62bfc999 working on casscf_cipsi 2023-10-06 11:28:20 +02:00
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dbd0f16307 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-03 20:04:58 +02:00