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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-16 07:50:21 +02:00
Commit Graph

1997 Commits

Author SHA1 Message Date
70a203d9e5
Merge pull request #323 from kgasperich/ormas-clean
ORMAS implementation
2024-03-20 14:55:17 +01:00
Kevin Gasperich
65d7ca1aa2 Merge branch 'master' into ormas-clean 2024-03-19 11:08:38 -05:00
650101a2de
Merge pull request #318 from QuantumPackage/scemama-patch-1
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Update README.md
2024-02-08 08:51:39 +01:00
5296ce031d
Update README.md
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2024-02-08 08:51:00 +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
0f320db735
Merge pull request #309 from QuantumPackage/dev-stable
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Dev stable
2023-11-08 17:28:59 +01:00
ea55dc860b
Merge pull request #310 from scemama/master
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Make many modules optional
2023-11-08 17:15:47 +01:00
7690a8d654 Fix bug in casscf 2023-11-07 11:50:41 +01:00
c0e76b8f26 More robust zcat 2023-11-07 11:28:18 +01:00
c41737b494 Fixing compilation 2023-11-07 11:12:10 +01:00
62386b2dbd Set qmckl as optional 2023-11-07 10:42:19 +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
280940dd11
Merge branch 'master' into dev-stable 2023-10-26 15:09:02 +02:00
bae76e9243 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-26 15:06:57 +02:00
ec282e5b5d Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-26 15:06:40 +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
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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
2eab7ed0c6
Merge pull request #297 from QuantumPackage/dev-stable
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Dev stable
2023-10-23 15:23:43 +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
aa9ad710a9 add lib64 to library_path 2023-10-19 17:42:27 +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
106a2eafff Update qmckl
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2023-10-06 11:46:24 +02:00
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2b62bfc999 working on casscf_cipsi 2023-10-06 11:28:20 +02:00
b5f1116fca Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-05 15:05:07 +02:00
aefd81dffe Updated EZFIO 2023-10-05 15:05:01 +02:00