|
|
4f296efb66
|
Fixed qp_export_as_tgz
|
2023-12-05 17:19:47 +01:00 |
|
|
|
cf6ecaa266
|
Merge pull request #308 from QuantumPackage/macos
Merge pull request #307 from QuantumPackage/dev-stable
|
2023-11-30 01:38:24 +01:00 |
|
|
|
b25489e14c
|
Fix modifying determinants before mo_label exists
|
2023-11-27 14:25:05 +01:00 |
|
|
|
a6b02cf59e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-11-17 18:06:12 +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 |
|
eginer
|
6e8b1e5d0c
|
added density matrix nstates on AO basis
|
2023-11-17 14:56:25 +01:00 |
|
|
|
6a1c10f4fb
|
Fix missing mo_label in qp_convert
|
2023-11-16 19:21:18 +01:00 |
|
|
|
d4d4393956
|
cas_ful -> cas_full
|
2023-11-11 16:13:23 +01:00 |
|
|
|
bcdc172aec
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2023-11-10 14:34:25 +01:00 |
|
|
|
ea55dc860b
|
Merge pull request #310 from scemama/master
Make many modules optional
|
2023-11-08 17:15:47 +01:00 |
|
|
|
7690a8d654
|
Fix bug in casscf
|
2023-11-07 11:50:41 +01:00 |
|
|
|
c0e76b8f26
|
More robust zcat
|
2023-11-07 11:28:18 +01:00 |
|
|
|
c41737b494
|
Fixing compilation
|
2023-11-07 11:12:10 +01:00 |
|
|
|
62386b2dbd
|
Set qmckl as optional
|
2023-11-07 10:42:19 +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 |
|
|
|
280940dd11
|
Merge branch 'master' into dev-stable
|
2023-10-26 15:09:02 +02:00 |
|
|
|
bae76e9243
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-10-26 15:06:57 +02:00 |
|
|
|
ec282e5b5d
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-10-26 15:06:40 +02:00 |
|
eginer
|
3f38c0a9da
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-10-25 19:29:20 +02:00 |
|
eginer
|
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 |
|
|
|
9ff4f2437c
|
Merge pull request #307 from QuantumPackage/dev-stable
Dev stable
|
2023-10-23 15:30:52 +02:00 |
|
|
|
6b4b7afbe4
|
Merge branch 'macos' into dev-stable
|
2023-10-23 15:30:35 +02:00 |
|
|
|
2eab7ed0c6
|
Merge pull request #297 from QuantumPackage/dev-stable
Dev stable
|
2023-10-23 15:23:43 +02:00 |
|
|
|
b78bbda53b
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2023-10-19 23:35:51 +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 |
|
|
|
aa9ad710a9
|
add lib64 to library_path
|
2023-10-19 17:42:27 +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 |
|
|
|
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
|
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 |
|
eginer
|
8a02620908
|
minor modif
|
2023-10-12 16:15:17 +02:00 |
|
eginer
|
a64d02ab42
|
trying to work on natorb
|
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
|
2023-10-11 10:24:55 +02:00 |
|
|
|
999839b839
|
Fixed reversed order in print of extrapolation
|
2023-10-11 09:42:10 +02:00 |
|
