|
|
aa9ad710a9
|
add lib64 to library_path
|
2023-10-19 17:42:27 +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
|
6fba691382
|
Merge pull request #26 from QuantumPackage/dev-stable
Dev stable
|
2023-10-18 23:53:14 +02:00 |
|
AbdAmmar
|
edecd3487d
|
Merge branch 'dev-stable-tc-scf' into dev-stable
continuous-integration/drone/push Build is failing
|
2023-10-18 23:53:01 +02:00 |
|
|
|
436e552cf8
|
Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-10-18 00:13:10 +02:00 |
|
|
|
16565bbda4
|
Fixing tests
|
2023-10-17 23:35:14 +02:00 |
|
|
|
d4d42f2851
|
Fixing tests
continuous-integration/drone/push Build is failing
|
2023-10-17 17:52:43 +02:00 |
|
|
|
b911b8d279
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2023-10-17 00:28:59 +02:00 |
|
|
|
c7599febfb
|
Fix bug in Jastrow
|
2023-10-17 00:28:47 +02:00 |
|
|
|
14d5268d1b
|
Fixing compilation
|
2023-10-16 16:37:08 +02:00 |
|
|
|
ad498b073e
|
Added use_only_lr for long-range only integrals
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-10-15 14:01:49 +02:00 |
|
AbdAmmar
|
fb98da5fb4
|
Merge pull request #25 from QuantumPackage/dev-stable
Dev stable
|
2023-10-15 09:42:50 +02:00 |
|
|
|
4257185f12
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-10-12 16:15:17 +02:00 |
|
eginer
|
a64d02ab42
|
trying to work on natorb
continuous-integration/drone/push Build is failing
|
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 |
|
|
|
bce700526d
|
Better behavior when DSYGV Failed
continuous-integration/drone/push Build is failing
|
2023-10-11 10:24:55 +02:00 |
|
|
|
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 |
|
|
|
106a2eafff
|
Update qmckl
continuous-integration/drone/push Build is failing
|
2023-10-06 11:46:24 +02:00 |
|
eginer
|
2b62bfc999
|
working on casscf_cipsi
|
2023-10-06 11:28:20 +02:00 |
|
|
|
b5f1116fca
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2023-10-05 15:05:07 +02:00 |
|
|
|
aefd81dffe
|
Updated EZFIO
|
2023-10-05 15:05:01 +02:00 |
|
eginer
|
dbd0f16307
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
2023-10-03 20:04:58 +02:00 |
|
eginer
|
541d7f5ff9
|
added attachment orbitals
|
2023-10-03 20:04:34 +02:00 |
|
|
|
8806aee2bd
|
Update for qmckl-0.5.3
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-09-26 18:39:13 +02:00 |
|
|
|
cfd0c87505
|
Added script to import CHAMP Jastrow
continuous-integration/drone/push Build is failing
|
2023-09-26 13:59:03 +02:00 |
|
|
|
a493e15110
|
Fix int64 overflow in qp_import_trexio
continuous-integration/drone/push Build is failing
|
2023-09-25 14:26:43 +02:00 |
|
|
|
cc606ba8f8
|
Fix 5z_bfd basis
|
2023-09-25 14:17:00 +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 |
|
|
|
a53f195791
|
fixed config files
continuous-integration/drone/push Build is failing
|
2023-09-22 17:14:43 +02:00 |
|
|
|
4cbe630ec5
|
Add many call provide in TC
|
2023-09-22 16:26:58 +02:00 |
|
|
|
088735c69c
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-09-22 16:26:24 +02:00 |
|
|
|
2c6bdd9bb9
|
Update EZFIO, and qp_import_trexio for UHF
|
2023-09-22 16:25:56 +02:00 |
|
eginer
|
ea952f3b25
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-09-20 15:16:10 +02:00 |
|
|
|
c44d624ceb
|
Added Jastrow parameters in EZFIO
continuous-integration/drone/push Build is failing
|
2023-09-19 15:26:50 +02:00 |
|
