|
|
11427ec0eb
|
Merge pull request #317 from AbdAmmar/dev-stable
Dev stable
|
2024-02-08 08:45:16 +01:00 |
|
AbdAmmar
|
42fd8ec68b
|
Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
|
2024-02-04 19:57:03 +01:00 |
|
AbdAmmar
|
da2ee20723
|
added 1e-term to Mu_Nu
|
2024-02-04 19:56:23 +01:00 |
|
AbdAmmar
|
824336d939
|
Update README.md
|
2024-02-04 13:30:55 +01:00 |
|
AbdAmmar
|
acd26fdeb0
|
doc for Mu_Nu
|
2024-02-04 13:29:10 +01:00 |
|
AbdAmmar
|
c9caec5f7e
|
added Mu_Nu Jastrow
|
2024-02-04 13:22:26 +01:00 |
|
AbdAmmar
|
9e1b2f35d3
|
added Charge_Harmonizer for numerical integrals
|
2024-02-01 08:57:07 +01:00 |
|
|
|
74dac4680c
|
Merge pull request #316 from Ydrnan/dev-stable-add
mkl with gfortran
|
2024-01-26 21:42:10 +01:00 |
|
|
|
98a9f3ab09
|
Merge pull request #315 from AbdAmmar/dev-stable
Dev stable
|
2024-01-26 21:41:29 +01:00 |
|
AbdAmmar
|
cc334b34b7
|
opt in 1e-Jast & fixed bug in pseudo_inv
|
2024-01-26 19:50:18 +01:00 |
|
|
|
0b83c1ab8b
|
mkl with gfortran
|
2024-01-26 17:34:16 +01:00 |
|
AbdAmmar
|
8018440410
|
OPENMP & DGEMM in pseudo_inv
|
2024-01-25 22:13:13 +01:00 |
|
AbdAmmar
|
3cab869c2d
|
optim in 1e-Jastrow
|
2024-01-25 22:12:26 +01:00 |
|
|
|
b91eb884d6
|
Merge pull request #314 from AbdAmmar/dev-stable
Improved AosxAos representations of 1e-Jastrow
|
2024-01-24 22:21:09 +01:00 |
|
AbdAmmar
|
9b2ba694d9
|
Improved AosxAos representations of 1e-Jastrow
|
2024-01-24 19:25:17 +01:00 |
|
|
|
ec5b391731
|
Merge pull request #313 from AbdAmmar/dev-stable
Dev stable
|
2024-01-23 13:41:58 +01:00 |
|
AbdAmmar
|
bb8dd171b8
|
Charge_Harmonizer_AO: OK
|
2024-01-23 13:25:16 +01:00 |
|
AbdAmmar
|
ba73d91fd3
|
AOs deb
|
2024-01-18 12:10:49 +01:00 |
|
AbdAmmar
|
8534b5c104
|
fixed bug for env_type = None
|
2024-01-17 19:23:24 +01:00 |
|
|
|
31bb892b65
|
Better error message
|
2024-01-17 11:45:24 +01:00 |
|
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 |
|
