TApplencourt
|
1049a62768
|
Merge branch 'LCPQ-master'
|
2015-10-08 13:11:05 +02:00 |
|
TApplencourt
|
098b796f4a
|
Fix conflic
|
2015-10-08 13:10:52 +02:00 |
|
TApplencourt
|
d56f2d572f
|
Add g++ for ninja compilation
|
2015-10-08 13:08:23 +02:00 |
|
Anthony Scemama
|
3aeed2f855
|
Merge pull request #103 from scemama/master
English corrected
|
2015-10-07 21:16:06 +02:00 |
|
|
|
e32fa56bc2
|
English
|
2015-10-06 20:54:10 +02:00 |
|
|
|
dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
|
Anthony Scemama
|
53738c8355
|
Merge pull request #102 from garniron/master
Fix typo
|
2015-10-05 14:44:01 +02:00 |
|
Yann Garniron
|
59a2d2a56d
|
Fix typo
|
2015-10-05 14:27:18 +02:00 |
|
TApplencourt
|
f4c03bffe2
|
Fix some ezfio path
|
2015-09-30 13:47:22 +02:00 |
|
TApplencourt
|
ebb3d391bd
|
qp_install_module -> qp_module
|
2015-09-30 13:36:53 +02:00 |
|
TApplencourt
|
5dc7810bde
|
Fix ezfio path and ocaml version
|
2015-09-30 13:19:45 +02:00 |
|
Thomas Applencourt
|
9eae6e0d9c
|
Merge pull request #27 from LCPQ/master
Merging
|
2015-09-30 13:17:43 +02:00 |
|
|
|
21f18406b7
|
Integrals goind from Write to Read
|
2015-09-22 13:42:23 +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 |
|
|
|
6476d432be
|
Added EZFIO.cfg for CISD
|
2015-09-22 09:47:07 +02:00 |
|
|
|
3ca25bc422
|
Merge branch 'master' of lpqlx139:quantum_package
|
2015-09-22 09:36:41 +02:00 |
|
|
|
914e88e366
|
Cleaned gitignore
|
2015-09-22 09:36:31 +02:00 |
|
|
|
787d58cfc9
|
Error in bash scripts
|
2015-09-22 09:08:26 +02:00 |
|
|
|
8731ba6748
|
Error in bash script
|
2015-09-22 09:07:34 +02:00 |
|
|
|
13ce974ee4
|
Corrected bug to read/write ao integrals
|
2015-09-19 15:05:28 +02:00 |
|
|
|
c910257927
|
Tests OK again.
|
2015-09-19 02:00:26 +02:00 |
|
|
|
ff2a0330d7
|
Compiles now
|
2015-09-19 01:53:23 +02:00 |
|
|
|
979aa6a793
|
Bug in get_excitation_degree_vector
|
2015-09-19 01:37:44 +02:00 |
|
|
|
e31f162e5b
|
English in configure
|
2015-09-18 22:23:45 +02:00 |
|
|
|
f52e877f7c
|
CISD save energy
|
2015-09-11 15:30:44 +02:00 |
|
Anthony Scemama
|
6bccfd5e6f
|
Merge pull request #21 from LCPQ/master
Merge with Manu
|
2015-09-08 17:01:05 +02:00 |
|
|
|
d071a9e395
|
Fixed ninja bug
|
2015-09-08 16:42:50 +02:00 |
|
|
|
a55b3cb651
|
Merged with Manu MRCC
|
2015-09-08 16:37:46 +02:00 |
|
|
|
2d493fe9c0
|
MRCC Manu
|
2015-09-08 15:29:05 +02:00 |
|
|
|
b7fd9bb101
|
threshold in mo_pseudo_grid for QMC
|
2015-07-31 18:53:43 +02:00 |
|
|
|
24faf493f3
|
Changed psi_svd into psi_bilinear
|
2015-07-30 16:05:28 +02:00 |
|
|
|
e23dba89ba
|
Accelerated MRCC
|
2015-07-29 18:27:07 +02:00 |
|
|
|
e0c3507720
|
Amazing acceleration in MRCC
|
2015-07-29 17:36:51 +02:00 |
|
|
|
f06d8dc257
|
Accelerated get_excitation_degree_vector
|
2015-07-29 16:08:28 +02:00 |
|
|
|
7ef8ee171d
|
Accelerated get_excitation_degree_vector
|
2015-07-29 15:35:01 +02:00 |
|
|
|
c042e5af0c
|
openMP in MRCC_new and corected bug
|
2015-07-29 15:16:42 +02:00 |
|
|
|
ed7d11bf04
|
Fixed Davdison broken in previous commit
|
2015-07-28 19:00:26 +02:00 |
|
|
|
01699dd0c1
|
i_H_j_phase_out missing in previous commit
|
2015-07-28 18:57:43 +02:00 |
|
|
|
eb0cc786ef
|
Added needed files for module
|
2015-07-28 18:49:14 +02:00 |
|
|
|
51ed95ccde
|
t push origin masterMerge branch 'eginer-master'
|
2015-07-28 18:43:48 +02:00 |
|
|
|
8671e53615
|
Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
|
2015-07-28 18:36:50 +02:00 |
|
Thomas Applencourt
|
5e8a106d85
|
Merge pull request #99 from TApplencourt/master
Fix path error in doc and graphiz dependancy
|
2015-07-28 17:38:35 +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 |
|
|
|
7e1dc45418
|
Minor changes
|
2015-07-28 16:58:41 +02:00 |
|
Thomas Applencourt
|
3d702eff52
|
Remove global variable
|
2015-07-28 16:47:29 +02:00 |
|
Thomas Applencourt
|
b97e337f4b
|
Refortorisation of update_readme
|
2015-07-28 16:45:45 +02:00 |
|
Manu
|
608f1fd302
|
MRCC_Utils_new seems to work, but not sure
|
2015-07-28 16:41:02 +02:00 |
|
