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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

1495 Commits

Author SHA1 Message Date
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c6a6163944 added f_hf with cholesky by default 2024-05-16 18:03:55 +02:00
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8eea5d7f7f fixed a bug in cholesk_ao_transp 2024-05-15 15:41:35 +02:00
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a38bf00975 updated default keywords in tc_keywords and ao_twoe_e_ints 2024-05-08 17:26:48 +02:00
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22241d5b33 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-07 21:07:33 +02:00
AbdAmmar
a2f03ffe94
Merge branch 'dev-stable' into dev-stable 2024-05-07 01:59:26 +02:00
Abdallah Ammar
2a8b9e544b working on aos debug 2024-05-07 01:56:14 +02:00
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109a956f0d does not compile but working on it 2024-05-06 18:30:05 +02:00
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76732ff299 merge with Abdallah 2024-05-06 17:34:40 +02:00
a1eb62f66d Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable 2024-05-06 17:32:37 +02:00
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96f2312bec Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-03 16:24:22 +02:00
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13785b267c fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f 2024-05-03 11:34:30 +02:00
944c41b101 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-05-02 16:22:43 +02:00
1c2b737586 Fixed Warning with nproc 2024-05-02 16:05:13 +02:00
Abdallah Ammar
c50018e8bd TC SPRING CLEANING: BEGINNING 2024-05-01 20:25:01 +02:00
AbdAmmar
88e0b5fc74
Merge branch 'dev-stable' into dev-stable 2024-05-01 18:54:03 +02:00
Abdallah Ammar
2c899e6dd7 few modif in grids 2024-04-20 12:39:39 +02:00
cf479a80af Avoid divergence in (T) 2024-04-17 18:06:53 +02:00
e35e65ea2c Abs in CCSD 2024-04-17 11:40:00 +02:00
4fe07d97b0 Added MP2 program 2024-04-09 12:41:53 +02:00
AbdAmmar
1a36d974b0 saving lcpq-ampere 2024-04-07 00:43:44 +02:00
AbdAmmar
d872d60e70 saving olympe2 modif 2024-04-07 00:29:40 +02:00
88cffcb269 Force MOs to be on axes. Nice for atoms 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 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) 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 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 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 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 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 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 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
AbdAmmar
c3c7c69853 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-03-11 10:22:07 +01:00
AbdAmmar
d405aea957 few mom opt 2024-03-11 10:21:59 +01:00
Abdallah Ammar
0c2f912497 Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-03-07 07:35:03 +01:00
Abdallah Ammar
eaab1b8064 few modif for HHG 2024-03-07 07:34:59 +01:00
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89aaf30460 removed stupid print in fci 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 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 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 2024-02-23 13:18:31 +01:00
ad1fd55fe9 Add mo_symmetry 2024-02-23 13:08:02 +01:00
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ac805f9f01 added some reference numbers in the example_casscf_multistate.sh 2024-02-18 15:25:38 +01:00
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fa877df399 added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable 2024-02-18 15:12:39 +01:00
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22c99a0484 done some cleaning in the casscf and added a detailed example of Multi state CASSCF 2024-02-15 19:32:15 +01:00
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c58bf2aa8f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-02-15 18:05:50 +01:00
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fbb946d8f4 removed the systematic save of MOs in casscf 2024-02-15 16:46:05 +01:00
d619c621fc DGEMM in pseudo-inverse 2024-02-12 18:21:59 +01:00
1b9a75f488 Fixed pseudo-inverse (extrapolations) 2024-02-12 18:19:05 +01:00
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419ed79c49 added transition two rdm 2024-02-10 12:48:29 +01:00
5b5df61960 Fixed linear algebra 2024-02-08 14:13:10 +01:00
56b57eb2e1 Merge branch 'master' into dev-stable 2024-02-08 08:51:45 +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
6269cb6516 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-01-30 19:52:35 +01:00
AbdAmmar
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv 2024-01-26 19:50:18 +01:00
c0a4b7890e Fix bug in complex svd 2024-01-26 13:19:21 +01:00
AbdAmmar
8018440410 OPENMP & DGEMM in pseudo_inv 2024-01-25 22:13:13 +01:00
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 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 2023-12-05 17:19:47 +01:00
b25489e14c Fix modifying determinants before mo_label exists 2023-11-27 14:25:05 +01:00
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a25c71f881 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-11-17 14:56:31 +01:00
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6e8b1e5d0c added density matrix nstates on AO basis 2023-11-17 14:56:25 +01:00
d4d4393956 cas_ful -> cas_full 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 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
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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
3fe01fe503 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 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 2023-10-18 23:53:01 +02:00
436e552cf8 Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable 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 2023-10-18 00:13:10 +02:00
16565bbda4 Fixing tests 2023-10-17 23:35:14 +02:00
d4d42f2851 Fixing tests 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 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 2023-10-15 14:01:49 +02:00
4257185f12 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 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 2023-10-12 16:15:17 +02:00
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a64d02ab42 trying to work on natorb 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 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 2023-10-03 20:04:58 +02:00
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541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
8806aee2bd Update for qmckl-0.5.3 2023-09-27 16:02:08 +02:00
6ad2dd668f Less memory with QMCkl Jastrow 2023-09-27 11:21:47 +02:00
145e18f394 Fixed openmp bug 2023-09-26 18:39:13 +02:00
Abdallah Ammar
03754f1d5f noL_0e in tc-scf 2023-09-23 11:26:25 +02:00
Abdallah Ammar
ede0bf7152 minor modif 2023-09-23 10:30:38 +02:00
Abdallah Ammar
e8dbceb4a8 minor modif 2023-09-23 10:24:51 +02:00
4cbe630ec5 Add many call provide in TC 2023-09-22 16:26:58 +02:00
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ea952f3b25 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-09-21 15:25:04 +02:00
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11660aa7ba updated dft_utils_func/on_top_from_ueg.irp.f 2023-09-21 15:24:51 +02:00
4f78610432 Fix locks in openmp 2023-09-20 15:16:10 +02:00
c44d624ceb Added Jastrow parameters in EZFIO 2023-09-19 15:26:50 +02:00
1e12eba42b Changed how libraries are handled 2023-09-19 14:43:42 +02:00
Abdallah Ammar
d251ddfa65 added LIN & NEED for qmckl 2023-09-19 11:35:52 +02:00