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bc042cefa2
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Fixed previous commit
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2024-01-10 11:14:49 +01:00 |
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f5bacaa999
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Added generate_cas_space and cas_complete
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2024-01-10 11:09:17 +01:00 |
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4f296efb66
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Fixed qp_export_as_tgz
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2023-12-05 17:19:47 +01:00 |
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cf6ecaa266
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Merge pull request #308 from QuantumPackage/macos
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Merge pull request #307 from QuantumPackage/dev-stable
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2023-11-30 01:38:24 +01:00 |
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b25489e14c
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Fix modifying determinants before mo_label exists
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2023-11-27 14:25:05 +01:00 |
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a6b02cf59e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-11-17 18:06:12 +01:00 |
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a25c71f881
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-11-17 14:56:31 +01:00 |
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6e8b1e5d0c
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added density matrix nstates on AO basis
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2023-11-17 14:56:25 +01:00 |
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6a1c10f4fb
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Fix missing mo_label in qp_convert
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2023-11-16 19:21:18 +01:00 |
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d4d4393956
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cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00 |
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bcdc172aec
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-11-10 14:34:25 +01:00 |
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ea55dc860b
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Merge pull request #310 from scemama/master
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Make many modules optional
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2023-11-08 17:15:47 +01:00 |
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7690a8d654
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Fix bug in casscf
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2023-11-07 11:50:41 +01:00 |
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c0e76b8f26
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More robust zcat
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2023-11-07 11:28:18 +01:00 |
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c41737b494
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Fixing compilation
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2023-11-07 11:12:10 +01:00 |
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62386b2dbd
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Set qmckl as optional
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2023-11-07 10:42:19 +01:00 |
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22ed2e8baf
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Fixed configure problem
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2023-11-07 10:40:56 +01:00 |
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b95c8142a5
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Moved many modules in plugins/local for quicker installation
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2023-11-07 10:27:34 +01:00 |
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8ceb5734aa
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remove non standard characters
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2023-10-30 11:43:03 +01:00 |
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280940dd11
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Merge branch 'master' into dev-stable
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2023-10-26 15:09:02 +02:00 |
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bae76e9243
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-26 15:06:57 +02:00 |
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ec282e5b5d
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-26 15:06:40 +02:00 |
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3f38c0a9da
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-25 19:29:20 +02:00 |
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c895000b45
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beginning to tests mu(r)
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2023-10-25 19:29:11 +02:00 |
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88010afecd
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added jastrow mu(r) which seems to work
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2023-10-25 15:11:34 +02:00 |
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9ff4f2437c
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Merge pull request #307 from QuantumPackage/dev-stable
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2023-10-23 15:30:52 +02:00 |
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6b4b7afbe4
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Merge branch 'macos' into dev-stable
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2023-10-23 15:30:35 +02:00 |
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2eab7ed0c6
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Merge pull request #297 from QuantumPackage/dev-stable
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2023-10-23 15:23:43 +02:00 |
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b78bbda53b
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-10-19 23:35:51 +02:00 |
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3fe01fe503
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-19 17:51:27 +02:00 |
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06b8370e42
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Update irpf90
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2023-10-19 17:51:17 +02:00 |
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aa9ad710a9
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add lib64 to library_path
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2023-10-19 17:42:27 +02:00 |
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edecd3487d
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-10-18 23:53:01 +02:00 |
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436e552cf8
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Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
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2023-10-18 09:09:49 +02:00 |
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7369b1488b
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-18 09:08:57 +02:00 |
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a3db8bb242
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Fix ezfio save
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2023-10-18 09:08:37 +02:00 |
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50800f41c3
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Fixing tests
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2023-10-18 00:13:10 +02:00 |
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16565bbda4
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Fixing tests
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2023-10-17 23:35:14 +02:00 |
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d4d42f2851
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Fixing tests
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2023-10-17 17:52:43 +02:00 |
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b911b8d279
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-10-17 00:28:59 +02:00 |
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c7599febfb
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Fix bug in Jastrow
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2023-10-17 00:28:47 +02:00 |
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14d5268d1b
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Fixing compilation
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2023-10-16 16:37:08 +02:00 |
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ad498b073e
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Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00 |
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8b34372baa
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Merged erf modules, and moved mu_erf into hamiltonian module
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2023-10-16 16:18:58 +02:00 |
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676d5c3a73
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Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00 |
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4257185f12
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-13 15:10:55 +02:00 |
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a4a799837b
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Fix natorb with numerical integrals of Jastrow
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2023-10-13 15:10:51 +02:00 |
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8a02620908
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minor modif
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2023-10-12 16:15:17 +02:00 |
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a64d02ab42
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trying to work on natorb
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2023-10-11 15:45:51 +02:00 |
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413327188e
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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