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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity
1,949 Commits 30 Branches 18 Tags 80 MiB
f437a84adb
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1273 Commits

Author SHA1 Message Date
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
Anthony Scemama
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
Anthony Scemama
7369b1488b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-18 09:08:57 +02:00
Anthony Scemama
a3db8bb242 Fix ezfio save 2023-10-18 09:08:37 +02:00
Anthony Scemama
50800f41c3 Fixing tests
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2023-10-18 00:13:10 +02:00
Anthony Scemama
16565bbda4 Fixing tests 2023-10-17 23:35:14 +02:00
Anthony Scemama
d4d42f2851 Fixing tests
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2023-10-17 17:52:43 +02:00
Anthony Scemama
14d5268d1b Fixing compilation 2023-10-16 16:37:08 +02:00
Anthony Scemama
ad498b073e Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00
Anthony Scemama
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
Anthony Scemama
676d5c3a73 Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00
Anthony Scemama
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
Anthony Scemama
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
eginer
a64d02ab42 trying to work on natorb
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2023-10-11 15:45:51 +02:00
eginer
413327188e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-10-11 14:06:57 +02:00
Anthony Scemama
bce700526d Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00
Anthony Scemama
999839b839 Fixed reversed order in print of extrapolation 2023-10-11 09:42:10 +02:00
eginer
d9b2298d9a improved casscf and added README.rst 2023-10-06 15:36:38 +02:00
eginer
1739ec4f4a added some mcscf fock printing 2023-10-06 14:50:17 +02:00
eginer
2b62bfc999 working on casscf_cipsi 2023-10-06 11:28:20 +02:00
eginer
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
eginer
541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
Anthony Scemama
8806aee2bd Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00
Anthony Scemama
6ad2dd668f Less memory with QMCkl Jastrow 2023-09-27 11:21:47 +02:00
Anthony Scemama
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
Anthony Scemama
4cbe630ec5 Add many call provide in TC 2023-09-22 16:26:58 +02:00
eginer
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
Anthony Scemama
4f78610432 Fix locks in openmp
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2023-09-20 15:16:10 +02:00
Anthony Scemama
c44d624ceb Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00
Anthony Scemama
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
Anthony Scemama
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
eginer
9b4082c235 added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00
eginer
73fc6078ca fixed stupid bug in purely parallel spin triple excitation term 2023-09-14 19:55:41 +02:00
eginer
14edfa839b added full three body
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2023-09-13 18:42:50 +02:00