|
|
0e4b6c0b53
|
Minor change
|
2016-02-23 09:21:29 +01:00 |
|
|
|
b019cd04f0
|
Only 10k determinants max in qp_edit
|
2016-02-22 23:33:30 +01:00 |
|
|
|
d17af2fdc7
|
Added clean context termination to ZMQ
|
2016-02-22 20:17:48 +01:00 |
|
|
|
d49dcb7d8f
|
Terminating ZMQ context when parallel calculation is finished
|
2016-02-22 19:41:41 +01:00 |
|
garniron
|
762afc908f
|
Merge pull request #9 from LCPQ/master
merge with LCPQ
|
2016-02-22 16:02:57 +01:00 |
|
|
|
f71fa7ff6b
|
Reduced memory in qp_edit
|
2016-02-19 23:53:23 +01:00 |
|
|
|
32208d35f9
|
Using streams in determinants
|
2016-02-19 23:46:16 +01:00 |
|
|
|
e4043cda0d
|
Accelerated qp_edit with large multi-determinant wave functions
|
2016-02-19 22:16:17 +01:00 |
|
|
|
21143afb4f
|
Fixed #140
|
2016-02-19 19:04:03 +01:00 |
|
|
|
d4357a0042
|
Removed qp_edit.ml from repository
|
2016-02-19 18:46:46 +01:00 |
|
|
|
9cb9139537
|
Remove dead code
|
2016-02-19 15:07:38 +01:00 |
|
|
|
20a857c446
|
Distributed PT2
|
2016-02-19 00:20:28 +01:00 |
|
Anthony Scemama
|
e5c668deef
|
Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
|
2016-02-18 18:06:39 +01:00 |
|
Emmanuel Giner
|
87ae288904
|
Modifications of do_double_exc in generate_h_apply
|
2016-02-18 17:06:22 +01:00 |
|
Emmanuel Giner
|
8f5ba570ea
|
Comments of Anthony taken into account
|
2016-02-18 11:33:26 +01:00 |
|
Anthony Scemama
|
782abd92b1
|
PT2(k), CI_energy(k) in full_ci.irp.f
|
2016-02-18 11:17:33 +01:00 |
|
Emmanuel Giner
|
286ca3b61c
|
corrected problem in cas_s_selected because of the connected_to_ref_by_mono
|
2016-02-17 17:18:48 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
garniron
|
c41d5220c3
|
Merge pull request #8 from LCPQ/master
merge with LCPQ
|
2016-02-17 12:27:34 +01:00 |
|
Emmanuel Giner
|
cc71d6f83d
|
Added OVB_effective_Hamiltonian
|
2016-02-17 12:22:45 +01:00 |
|
Thomas Applencourt
|
6b8ef16d0a
|
Merge pull request #146 from eginer/master
add the OVB analysis and the mulliken and hyperfine coupling constants
|
2016-02-17 12:12:33 +01:00 |
|
Emmanuel Giner
|
27a121bc1b
|
added print_hcc and OVB plugin
|
2016-02-17 10:52:57 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +01:00 |
|
Emmanuel Giner
|
0b60c76656
|
Merge pull request #145 from eginer/master
Added the diagonalize_s2 option
|
2016-02-16 18:07:15 +01:00 |
|
Emmanuel Giner
|
6bbc24c1ec
|
Added the diagonalize_s2 option
|
2016-02-16 17:43:26 +01:00 |
|
Emmanuel Giner
|
5720769291
|
Merge pull request #144 from eginer/master
added tests for all_1h_1p
|
2016-02-16 13:07:45 +01:00 |
|
Emmanuel Giner
|
2127503405
|
added tests for all_1h_1p
|
2016-02-16 12:34:04 +01:00 |
|
Emmanuel Giner
|
edd98629d8
|
Merge pull request #143 from eginer/master
Added H_apply.irp.f in All_singles
|
2016-02-16 12:00:08 +01:00 |
|
Emmanuel Giner
|
23c90a2572
|
Merge pull request #142 from eginer/master
added the All_singles module
|
2016-02-16 11:38:20 +01:00 |
|
Emmanuel Giner
|
843a9b3b88
|
Added H_apply.irp.f in All_singles
|
2016-02-16 11:26:24 +01:00 |
|
Emmanuel Giner
|
92dd252be0
|
added the All_singles module
|
2016-02-16 11:14:19 +01:00 |
|
Thomas Applencourt
|
5bad973ba6
|
Don't remove python executable when make clean
|
2016-02-15 08:15:43 +01:00 |
|
Thomas Applencourt
|
acb8c1a225
|
Update README.md
|
2016-02-12 13:48:43 +01:00 |
|
Thomas Applencourt
|
023ff8cefb
|
Merge pull request #141 from lorenzotenti/master
Added the Orbital Entanglement plugin
|
2016-02-12 13:43:19 +01:00 |
|
Lorenzo Tenti
|
6d30dabc8b
|
Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
|
2016-02-12 12:27:13 +01:00 |
|
Thomas Applencourt
|
3d12ee82da
|
Merge pull request #137 from TApplencourt/master
Corected script qmcpack
|
2016-02-08 14:43:13 +01:00 |
|
TApplencourt
|
7c91cfbe52
|
qp -> qmcpack support now more than 64 MO for the det representation
|
2016-02-08 14:39:23 +01:00 |
|
TApplencourt
|
8c5338a081
|
Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py!
|
2016-02-08 11:10:24 +01:00 |
|
TApplencourt
|
ad21a3b8ce
|
Solve OpenMP segfault lock init
|
2016-02-08 09:49:40 +01:00 |
|
TApplencourt
|
5d2434e19c
|
qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio
|
2016-02-08 09:03:00 +01:00 |
|
Anthony Scemama
|
4205cadd35
|
README : larger image
|
2016-02-07 22:01:50 +01:00 |
|
Anthony Scemama
|
0cbc91667f
|
README : Migrated video from YouTube to Vimeo
|
2016-02-07 22:00:40 +01:00 |
|
Anthony Scemama
|
b1944d91d1
|
Added Youtube demo
|
2016-02-06 18:45:11 +01:00 |
|
Anthony Scemama
|
c7216248d3
|
Merge pull request #136 from scemama/master
Corrected bug with sperical guess
|
2016-02-04 23:58:07 +01:00 |
|
|
|
647d4ad6de
|
Corrected bug with sperical guess
|
2016-02-04 23:33:40 +01:00 |
|
Thomas Applencourt
|
3e8e8ab0d4
|
Merge pull request #135 from TApplencourt/master
QMCPACK correction
|
2016-02-04 18:55:32 +01:00 |
|
TApplencourt
|
33d70af2e5
|
Correct the qmcpack script
|
2016-02-04 18:50:40 +01:00 |
|
TApplencourt
|
78317b2f9c
|
Remove scripts/qp_convert_qmcpack_from_ezfio.py
|
2016-02-04 16:10:47 +01:00 |
|
Anthony Scemama
|
9943091327
|
Merge pull request #133 from scemama/master
Corrected bug in spherical guess MOs
|
2016-02-04 14:03:05 +01:00 |
|
|
|
ceb4ef8d08
|
Updated tests
|
2016-02-04 13:53:57 +01:00 |
|
