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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-15 00:55:17 +02:00
Commit Graph

1375 Commits

Author SHA1 Message Date
38aa8ef547
Update ccsd_space_orb_sub.irp.f
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2024-06-06 16:36:45 +02:00
1c2b737586 Fixed Warning with nproc 2024-05-02 16:05:13 +02:00
cf479a80af Avoid divergence in (T)
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2024-04-17 18:06:53 +02:00
e35e65ea2c Abs in CCSD
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2024-04-17 11:40:00 +02:00
4fe07d97b0 Added MP2 program
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2024-04-09 12:41:53 +02:00
88cffcb269 Force MOs to be on axes. Nice for atoms
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2024-04-05 17:51:48 +02:00
8e0a9be9ad Add metadata to TREXIO 2024-04-05 14:25:45 +02:00
6848470850 Fix underflow in EZFIO 2024-04-05 14:25:32 +02:00
3d5788d370 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-04-03 16:59:31 +02:00
b22c835ec8 Add nthreads_pt2 to (T) 2024-04-03 16:59:15 +02:00
4190aee606 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-04-03 15:34:16 +02:00
d93b529b36 Improve (T)
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2024-04-03 11:49:55 +02:00
a209b1b8cb Merge branch 'master' into dev-stable 2024-04-02 17:43:53 +02:00
4e692558a6 Changed total memory to resident memory in check
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2024-04-02 17:41:19 +02:00
7a3379a43e bugfix davidson recontraction + update 2024-03-27 16:56:05 +01:00
a4db5a87e0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-27 14:18:55 +01:00
868988b446 Restored PT2 print 2024-03-27 14:18:23 +01:00
57657cb163 bugfix large N_det 2024-03-26 15:22:20 +01:00
54d836f029 state following 2024-03-26 11:31:04 +01:00
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8e6894b7bd Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-22 14:57:04 +01:00
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9d3743e530 added some providers and the first tutorial for plugins 2024-03-22 14:56:39 +01:00
df9299c661 Updated documentation 2024-03-20 16:06:44 +01:00
f3a3c3ee63 Merge branch 'master' into dev-stable 2024-03-20 15:03:37 +01:00
7aff1a33a9 Fixed nested parallelism in cholesky
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2024-03-20 09:20:21 +01:00
1839809432 Introduced all_shells_closed 2024-03-20 09:20:11 +01:00
Kevin Gasperich
65d7ca1aa2 Merge branch 'master' into ormas-clean 2024-03-19 11:08:38 -05:00
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a56488e3a8 fci_tc_bi_ortho works for multi state ninja
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2024-03-12 18:23:09 +01:00
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28912ce5ca Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:38:38 +01:00
0618372b29 Commented out select_singles in TC
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2024-03-12 17:38:30 +01:00
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e059c9b734 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:32:46 +01:00
37588e5207 Add NEED in generators_full_tc 2024-03-12 17:32:38 +01:00
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b088a78fef Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:32:05 +01:00
6b7f2411b1 Add NEED in cipsi_utils 2024-03-12 17:31:49 +01:00
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fee83210a7 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:29:44 +01:00
f816773102 Refactor CIPSI / TC-CIPSI 2024-03-12 17:27:43 +01:00
9a15fecd6a Merging CIPSI and TC-CIPSI 2024-03-12 16:42:08 +01:00
0ef067337d Introducing cipsi_utils for CIPSI and TC-CIPSI 2024-03-12 16:37:52 +01:00
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6e35f8f8f8 fixed n_states > 1 for TC 2024-03-12 15:30:52 +01:00
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89aaf30460 removed stupid print in fci
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2024-03-05 19:18:04 +01:00
00770d6c95 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-03-05 15:54:13 +01:00
590463063f Adapted trexio file for full path 2024-03-05 15:37:09 +01:00
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099645e3fb Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-29 18:44:51 +01:00
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36bae4971d added some j for plotting 2024-02-29 18:44:40 +01:00
e9463ae681 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2024-02-28 15:46:48 +01:00
30096e07ea Merging TC with cipsi 2024-02-28 15:02:39 +01:00
ce43b16fc0 Fixed bug in PT2 with fast stochastic convergence 2024-02-28 14:46:23 +01:00
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1fc6b914f3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-26 15:33:47 +01:00
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b9932c0e77 added swaping between Left/Right MOs when large angles 2024-02-26 15:33:36 +01:00
3319d78816 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-02-23 13:18:31 +01:00
ad1fd55fe9 Add mo_symmetry 2024-02-23 13:08:02 +01:00