eginer
|
8031839761
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-08 17:27:21 +01:00 |
|
eginer
|
3f861a41b5
|
added the thresh_de_tc_angles keyword in minimize tc angles
|
2024-03-08 17:27:18 +01:00 |
|
eginer
|
2ea789bee9
|
removed STUPID stop in save_tc_natorb
|
2024-03-08 17:25:48 +01:00 |
|
eginer
|
ee4074b3a9
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-05 17:45:16 +01:00 |
|
Emmanuel Giner
|
df2d43d51c
|
Merge pull request #321 from AbdAmmar/dev-stable
Dev stable
|
2024-03-05 17:45:06 +01:00 |
|
eginer
|
72daa98fa3
|
introduced TODO comments in TC
|
2024-03-05 17:24:29 +01:00 |
|
Abdallah Ammar
|
b0fdf35983
|
PROVIDING bug
|
2024-03-01 13:37:46 +01:00 |
|
eginer
|
099645e3fb
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-29 18:44:51 +01:00 |
|
eginer
|
36bae4971d
|
added some j for plotting
|
2024-02-29 18:44:40 +01:00 |
|
AbdAmmar
|
5226bb2ef4
|
Merge pull request #34 from QuantumPackage/dev-stable
Dev stable
|
2024-02-28 15:48:06 +01:00 |
|
|
e9463ae681
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2024-02-28 15:46:48 +01:00 |
|
|
30096e07ea
|
Merging TC with cipsi
|
2024-02-28 15:02:39 +01:00 |
|
AbdAmmar
|
8e2d2120b0
|
Merge pull request #33 from QuantumPackage/dev-stable
Dev stable
|
2024-02-27 19:02:41 +01:00 |
|
eginer
|
b9932c0e77
|
added swaping between Left/Right MOs when large angles
|
2024-02-26 15:33:36 +01:00 |
|
AbdAmmar
|
7fc4c81485
|
few modif
|
2024-02-23 23:51:03 +01:00 |
|
AbdAmmar
|
fcde51ea00
|
small modif
|
2024-02-22 08:15:01 +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 |
|
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 |
|
AbdAmmar
|
cc334b34b7
|
opt in 1e-Jast & fixed bug in pseudo_inv
|
2024-01-26 19:50:18 +01:00 |
|
AbdAmmar
|
3cab869c2d
|
optim in 1e-Jastrow
|
2024-01-25 22:12:26 +01:00 |
|
AbdAmmar
|
9b2ba694d9
|
Improved AosxAos representations of 1e-Jastrow
|
2024-01-24 19:25:17 +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 |
|
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
|
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 |
|
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 |
|
|
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 |
|
|
c41737b494
|
Fixing compilation
|
2023-11-07 11:12:10 +01:00 |
|
|
22ed2e8baf
|
Fixed configure problem
|
2023-11-07 10:40:56 +01:00 |
|