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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 01:03:25 +02:00
Commit Graph

1375 Commits

Author SHA1 Message Date
eginer
ac805f9f01 added some reference numbers in the example_casscf_multistate.sh
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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
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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
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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
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2024-02-10 12:48:29 +01:00
5b5df61960 Fixed linear algebra
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2024-02-08 14:13:10 +01:00
56b57eb2e1 Merge branch 'master' into dev-stable
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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
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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
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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
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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
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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
eginer
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
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541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
8806aee2bd Update for qmckl-0.5.3
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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
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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
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2023-09-21 15:25:04 +02:00
eginer
11660aa7ba updated dft_utils_func/on_top_from_ueg.irp.f 2023-09-21 15:24:51 +02:00
4f78610432 Fix locks in openmp
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2023-09-20 15:16:10 +02:00
c44d624ceb Added Jastrow parameters in EZFIO
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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
AbdAmmar
6f56312ad0
Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
2023-09-19 11:27:59 +02:00
04113adbdc Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-09-18 17:58:44 +02:00
AbdAmmar
4a335102a1 OPTIM E_3e for TCSCF 2023-09-18 12:03:29 +02:00
AbdAmmar
dbaee4c859 DGEMM for noL_1e 2023-09-17 16:41:20 +02:00
AbdAmmar
06871d4041 DGEMM for noL_2e 2023-09-16 14:31:52 +02:00
AbdAmmar
babf1c0da4 noL tested for Ne and O 2023-09-16 00:28:18 +02:00
eginer
6ed31002d2 added NEED in cas tc bi 2023-09-15 12:01:18 +02:00
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
AbdAmmar
bb155c0dfd J_qmckl en & ee 2023-09-15 11:30:10 +02:00
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9b4082c235 added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00
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73fc6078ca fixed stupid bug in purely parallel spin triple excitation term 2023-09-14 19:55:41 +02:00
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14edfa839b added full three body
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2023-09-13 18:42:50 +02:00
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6ba3f48acb added general Slater rules 2023-09-13 18:28:52 +02:00
eginer
3f95bf40ed tc-two-rdm broken ... 2023-09-13 12:58:26 +02:00
AbdAmmar
677b58ae61 noL dredding 2023-09-12 21:00:56 +02:00
AbdAmmar
e288c40d8b NO: L1 & L2 added and tested 2023-09-12 16:52:58 +02:00
AbdAmmar
a88730f10f NO-L0 V0 2023-09-12 11:57:38 +02:00
AbdAmmar
3270602419 REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE 2023-09-07 21:13:57 +02:00
AbdAmmar
8739c26509 OPTIMZATIONS IN 4-ind integ 2023-09-06 21:03:22 +02:00
AbdAmmar
7076fcd202 normal order V2 FROZEN CORE 2023-09-06 19:52:53 +02:00