Abdallah Ammar
|
35a773ef7e
|
j1e + j2e added properly
|
2024-01-17 11:10:28 +01:00 |
|
AbdAmmar
|
bab59335f3
|
debuging 1e-Jastrow
|
2024-01-17 06:11:06 +01:00 |
|
AbdAmmar
|
3dd43d5bba
|
fit of j1e in AO basis looks very different
|
2024-01-17 01:59:15 +01:00 |
|
AbdAmmar
|
430606a617
|
added fit 1e-Jastrow on AOs
|
2024-01-16 23:10:44 +01:00 |
|
AbdAmmar
|
e163f94aeb
|
Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
|
2024-01-16 19:19:41 +01:00 |
|
AbdAmmar
|
a9f4f3324f
|
Merge pull request #30 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2024-01-16 19:18:19 +01:00 |
|
AbdAmmar
|
79db77633e
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2024-01-16 19:15:14 +01:00 |
|
AbdAmmar
|
7bcc963a32
|
homogenisation avec qmch=chem
|
2024-01-16 19:07:20 +01:00 |
|
AbdAmmar
|
2f40ff5776
|
Update README.md
|
2024-01-16 01:13:44 +01:00 |
|
AbdAmmar
|
ea67ba8632
|
Update README.md
|
2024-01-16 00:08:46 +01:00 |
|
AbdAmmar
|
da7edff3b7
|
added README for Jastrow
|
2024-01-16 00:02:25 +01:00 |
|
AbdAmmar
|
c3c65927ca
|
added charge-harmonizer one-body Jastrow
|
2024-01-15 23:35:26 +01:00 |
|
AbdAmmar
|
fbcd70db2c
|
hamiltonian -> jastrow
|
2024-01-15 19:02:05 +01:00 |
|
AbdAmmar
|
b4ba0eda6f
|
new keywords for Jastrow
|
2024-01-15 12:05:26 +01:00 |
|
AbdAmmar
|
ef60141fbf
|
new keywords for Jastrow
|
2024-01-15 12:02:38 +01:00 |
|
|
|
bc042cefa2
|
Fixed previous commit
|
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
|
bc1957c45a
|
print angles for tc-scf
|
2023-12-28 17:14:12 +01:00 |
|
AbdAmmar
|
e3beae681b
|
handling degerated vectors correctly for bi-orthogonality
|
2023-12-23 16:35:08 +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
|
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 |
|
Abdallah Ammar
|
9fc4b6d63b
|
v0 of tc-dRPA
|
2023-10-28 21:53:04 +02:00 |
|
AbdAmmar
|
01a77edd36
|
Merge pull request #28 from QuantumPackage/dev-stable
Dev stable
|
2023-10-28 00:20:31 +02:00 |
|
AbdAmmar
|
4745c73c8f
|
Merge pull request #27 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2023-10-28 00:19:13 +02:00 |
|
|
|
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 |
|
