|
|
53ba951186
|
Added canonical orthogonalization and accelerated Tasks
|
2015-12-09 18:53:38 +01:00 |
|
caffarel
|
df6ca0ee05
|
Downgraded ZeroMQ to 4.0.7
|
2015-12-04 20:02:35 +01:00 |
|
|
|
94cf7c2b32
|
AO integrals with ZeroMQ
|
2015-12-01 16:32:01 +01:00 |
|
|
|
dd78dd4324
|
Hartree-Fock with less MOs than AOs OK
|
2015-11-27 19:14:36 +01:00 |
|
|
|
ad4dc469cc
|
SCF works with non-square matrices
|
2015-11-27 11:48:12 +01:00 |
|
|
|
627d405e54
|
Default level shift is 0.5 au
|
2015-11-27 09:03:03 +01:00 |
|
|
|
61bcd8c103
|
Eigenvalues are now printed with the correct sign
|
2015-11-26 15:00:02 +01:00 |
|
|
|
afbdda0dab
|
README
|
2015-11-25 03:05:49 +01:00 |
|
|
|
62a8253244
|
Introduced Schwartz screening in map_get
|
2015-11-16 22:08:36 +01:00 |
|
|
|
1e336aeca1
|
Added Schwartz in AOs
|
2015-11-16 20:13:06 +01:00 |
|
|
|
0c84015982
|
Added level shift in Hartree-Fock
|
2015-11-16 19:00:49 +01:00 |
|
|
|
e033596481
|
Corrected Hartree-Fock MOs when not converged
|
2015-11-13 10:51:03 +01:00 |
|
|
|
696dcafed8
|
Update readme
|
2015-11-08 21:02:55 +01:00 |
|
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
|
|
1363b436e3
|
Accelerated pseudopotentials
|
2015-10-16 14:33:57 +02:00 |
|
|
|
57b9f1d0c2
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2015-10-13 09:27:14 +02:00 |
|
|
|
dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
|
|
|
f04e6619a5
|
Memory allocation bug in Huckel guess corrected
|
2015-09-22 13:35:42 +02:00 |
|
|
|
8b8946f1e3
|
OpenMP reduction bug for large systems solved
|
2015-09-22 13:05:42 +02:00 |
|
Thomas Applencourt
|
006c28f4ee
|
Fix error in doc path
|
2015-07-28 17:31:54 +02:00 |
|
Thomas Applencourt
|
1c35435ea6
|
Fixing doc in double
|
2015-07-28 17:18:45 +02:00 |
|
Thomas Applencourt
|
97c0dcf40b
|
Fix qp_install_module
|
2015-07-28 17:02:00 +02:00 |
|
Thomas Applencourt
|
b97e337f4b
|
Refortorisation of update_readme
|
2015-07-28 16:45:45 +02:00 |
|
|
|
c6e67d0df7
|
Merge OK
|
2015-07-24 11:48:56 +02:00 |
|
Thomas Applencourt
|
99444757b1
|
Epic merge for the doc...
|
2015-07-16 15:44:51 +02:00 |
|
Thomas Applencourt
|
e195685c4b
|
Going back to png
|
2015-07-16 14:25:20 +02:00 |
|
Thomas Applencourt
|
c7c9243c21
|
Fix README and graphiz
|
2015-07-16 10:40:57 +02:00 |
|
Thomas Applencourt
|
447b3b3523
|
Merge pull request #95 from TApplencourt/master
New travis
|
2015-07-15 13:25:46 +02:00 |
|
Thomas Applencourt
|
b4c45f154a
|
Maj .gitignore HF
|
2015-07-15 11:21:05 +02:00 |
|
Thomas Applencourt
|
7eee7cc36d
|
Maj .gitignore HF
|
2015-07-15 11:17:00 +02:00 |
|
Thomas Applencourt
|
5bfc28b1f7
|
When uninstall module cleaning fist
|
2015-07-15 11:00:23 +02:00 |
|
|
|
05124ab5d4
|
Cleaned MRCC in MRCC_Utils
|
2015-07-13 18:00:38 +02:00 |
|
Thomas Applencourt
|
63055bbbce
|
Beter doc
|
2015-07-06 14:18:11 +02:00 |
|
|
|
58ada7058f
|
Sort gitignore to avoid stupid conflicts
|
2015-07-04 00:11:06 +02:00 |
|
|
|
01418be1c7
|
Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
ocaml/.gitignore
plugins/CAS_SD/.gitignore
plugins/CAS_SD/README.rst
plugins/Full_CI/.gitignore
plugins/Full_CI/README.rst
plugins/Hartree_Fock/.gitignore
plugins/MRCC/.gitignore
plugins/MRCC/README.rst
plugins/MRCC/mrcc_utils.irp.f
plugins/Molden/.gitignore
plugins/Molden/tree_dependency.png
src/Determinants/.gitignore
src/Determinants/README.rst
src/Ezfio_files/README.rst
src/Integrals_Monoelec/.gitignore
src/MOGuess/.gitignore
|
2015-07-03 23:56:32 +02:00 |
|
Manu
|
12e81de1c7
|
MRCC converges with tiny matrixes
|
2015-07-03 19:19:44 +02:00 |
|
|
|
0aff5aa468
|
Pseudo-Corrected NaN in pseudo-potentials
|
2015-07-03 15:42:12 +02:00 |
|
Thomas Applencourt
|
ef82cdf124
|
Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg
|
2015-07-03 10:35:17 +02:00 |
|
Thomas Applencourt
|
39aca82195
|
Modify gitignore
|
2015-06-25 16:52:08 +02:00 |
|
Thomas Applencourt
|
4205e42820
|
Fix maj tree
|
2015-06-24 10:51:49 +02:00 |
|
Thomas Applencourt
|
93eafd009d
|
Update the EZFIO.cfg with the new keyword
|
2015-06-18 15:04:44 +02:00 |
|
Thomas Applencourt
|
dbbe9da571
|
First travis module
|
2015-06-17 19:00:31 +02:00 |
|
Thomas Applencourt
|
6a91e63cf3
|
Move into plugins
|
2015-06-17 18:23:56 +02:00 |
|
