AbdAmmar
|
fcde51ea00
|
small modif
|
2024-02-22 08:15:01 +01:00 |
 Anthony Scemama
|
ba08b70d2f
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2024-02-21 16:45:30 +01:00 |
|
AbdAmmar
|
6b9649fc2c
|
Merge pull request #32 from QuantumPackage/dev-stable
Dev stable
|
2024-02-19 10:47:41 +01:00 |
|
eginer
|
ac805f9f01
|
added some reference numbers in the example_casscf_multistate.sh
|
2024-02-18 15:25:38 +01:00 |
|
eginer
|
fa877df399
|
added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
|
2024-02-18 15:12:39 +01:00 |
|
AbdAmmar
|
6fa207a9fb
|
Boys & Handy Jastrow: OK
|
2024-02-16 16:45:54 +01:00 |
|
Abdallah Ammar
|
9dc8c0653d
|
added Boys & Handy's Jastrow
|
2024-02-15 20:37:56 +01:00 |
|
eginer
|
22c99a0484
|
done some cleaning in the casscf and added a detailed example of Multi state CASSCF
|
2024-02-15 19:32:15 +01:00 |
|
eginer
|
c58bf2aa8f
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-15 18:05:50 +01:00 |
|
eginer
|
fbb946d8f4
|
removed the systematic save of MOs in casscf
|
2024-02-15 16:46:05 +01:00 |
|
Anthony Scemama
|
d619c621fc
|
DGEMM in pseudo-inverse
|
2024-02-12 18:21:59 +01:00 |
|
Anthony Scemama
|
1b9a75f488
|
Fixed pseudo-inverse (extrapolations)
|
2024-02-12 18:19:05 +01:00 |
|
eginer
|
419ed79c49
|
added transition two rdm
|
2024-02-10 12:48:29 +01:00 |
|
Anthony Scemama
|
5b5df61960
|
Fixed linear algebra
|
2024-02-08 14:13:10 +01:00 |
|
Anthony Scemama
|
56b57eb2e1
|
Merge branch 'master' into dev-stable
|
2024-02-08 08:51:45 +01:00 |
|
Anthony Scemama
|
650101a2de
|
Merge pull request #318 from QuantumPackage/scemama-patch-1
Update README.md
|
2024-02-08 08:51:39 +01:00 |
|
Anthony Scemama
|
5296ce031d
|
Update README.md
|
2024-02-08 08:51:00 +01:00 |
|
Anthony Scemama
|
c89946b847
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2024-02-08 08:50:20 +01:00 |
|
Anthony Scemama
|
b5b0cdb27a
|
README.md
|
2024-02-08 08:50:14 +01:00 |
|
Anthony Scemama
|
abc0affb64
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-02-08 08:45:21 +01:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
6269cb6516
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-01-30 19:52:35 +01:00 |
|
Anthony Scemama
|
74dac4680c
|
Merge pull request #316 from Ydrnan/dev-stable-add
mkl with gfortran
|
2024-01-26 21:42:10 +01:00 |
|
Anthony Scemama
|
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 |
 Yann Damour
|
0b83c1ab8b
|
mkl with gfortran
|
2024-01-26 17:34:16 +01:00 |
|
Anthony Scemama
|
c0a4b7890e
|
Fix bug in complex svd
|
2024-01-26 13:19:21 +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 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
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 |