|
|
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 |
|
Emmanuel Giner LCT
|
8f60ad42a6
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-09-26 18:40:56 +02:00 |
|
|
|
145e18f394
|
Fixed openmp bug
continuous-integration/drone/push Build is failing
|
2023-09-26 18:39:13 +02:00 |
|
Emmanuel Giner LCT
|
6564fe2f18
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-09-26 18:26:17 +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 |
|
Emmanuel Giner LCT
|
30db8885e4
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-09-22 16:40:17 +02:00 |
|
Emmanuel Giner LCT
|
63650890e2
|
trying to fix bug
|
2023-09-22 16:40:12 +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 |
|
|
|
1e12eba42b
|
Changed how libraries are handled
|
2023-09-19 14:43:42 +02:00 |
|
AbdAmmar
|
a3e8b4732a
|
Merge pull request #305 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2023-09-19 14:15:38 +02:00 |
|
AbdAmmar
|
8595d9cb28
|
Merge pull request #24 from QuantumPackage/dev-stable
Fix multiple qmckl or trexio installations
|
2023-09-19 13:55:58 +02:00 |
|
|
|
c47a09f9c9
|
Fix multiple qmckl or trexio installations
|
2023-09-19 13:34:41 +02:00 |
|
Abdallah Ammar
|
d251ddfa65
|
added LIN & NEED for qmckl
|
2023-09-19 11:35:52 +02:00 |
|
AbdAmmar
|
706686e379
|
Merge pull request #23 from QuantumPackage/dev-stable
Fix fortran mod file
|
2023-09-19 11:33:57 +02:00 |
|
|
|
1f14e707b4
|
Fix fortran mod file
|
2023-09-19 11:32:27 +02:00 |
|
AbdAmmar
|
6f56312ad0
|
Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
|
2023-09-19 11:27:59 +02:00 |
|
