Emmanuel Giner
|
ac8e530372
|
FOBO-SCF executable works
|
2016-03-11 23:27:39 +01:00 |
|
Emmanuel Giner
|
518520d619
|
Changes in FOBOCI
|
2016-02-19 17:32:35 +01:00 |
|
Emmanuel Giner
|
87ae288904
|
Modifications of do_double_exc in generate_h_apply
|
2016-02-18 17:06:22 +01:00 |
|
Emmanuel Giner
|
bc6c26fb73
|
Add the FOBOCI routines
|
2016-02-17 17:15:54 +01:00 |
|
Emmanuel Giner
|
19e276fc0d
|
added the mulliken and hyperfine coupling constants analysis
|
2016-02-16 18:32:53 +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 |
|
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 |
|
|
|
9d3900c7ee
|
qp_module is now case insensitive
|
2016-01-27 17:15:57 +01:00 |
|
|
|
790e46f506
|
Moved Python script for qmcpack in qmcpack module
|
2016-01-26 15:08:09 +01:00 |
|
TApplencourt
|
b1190ec106
|
Beter convert qmcpack
|
2016-01-15 16:27:02 +01:00 |
|
TApplencourt
|
7be215fb43
|
Add qmcpack pack converter
|
2016-01-15 15:19:40 +01:00 |
|
TApplencourt
|
377831ff6f
|
Add qmcpack pack converter
|
2016-01-15 11:52:32 +01:00 |
|
TApplencourt
|
6f0fb8dad0
|
Working with the new emsl
|
2016-01-15 10:26:42 +01:00 |
|
TApplencourt
|
f8d44cc0c5
|
Fixing issue
|
2016-01-14 17:00:46 +01:00 |
|
TApplencourt
|
1969a463fe
|
Some modif for the interface with qmcpack
|
2016-01-14 15:18:31 +01:00 |
|
|
|
3aaa879d8a
|
Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
|
2016-01-05 01:38:35 +01:00 |
|
|
|
adc95a3678
|
Merge branch 'master' of https://github.com/TApplencourt/quantum_package into TApplencourt-master
Conflicts:
install/scripts/install_ocaml.sh
testing_no_regression/unit_test.py
|
2016-01-04 10:18:09 +01:00 |
|
Yann Garniron
|
d48ff4c00e
|
removed merdge - buffer size = 8192
|
2015-12-30 11:35:06 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
|
optimized
|
2015-12-18 12:07:49 +01:00 |
|
TApplencourt
|
229b7c5bb2
|
Fix travis
|
2015-12-14 08:14:06 +01:00 |
|
TApplencourt
|
c02a7ca735
|
Fix travil
|
2015-12-14 08:13:16 +01:00 |
|
|
|
72925c9857
|
touch only if executable
|
2015-12-08 15:03:56 +01:00 |
|
|
|
e27a7ccec1
|
touch only if executable
|
2015-12-08 12:23:03 +01:00 |
|
|
|
665638ebc0
|
configure OK with ZeroMQ
|
2015-12-01 12:34:24 +01:00 |
|
|
|
8b664eb8f3
|
qp_install_module creates a default main and installs
|
2015-11-27 09:02:20 +01:00 |
|
|
|
c6dd986ad2
|
ZeroMQ installation OK
|
2015-11-25 13:57:40 +01:00 |
|
|
|
3d7687e3c3
|
Accelerated diagonal element calculations in PT2
|
2015-11-24 17:01:09 +01:00 |
|
|
|
6cf3dcca0b
|
Extended template for pt2
|
2015-11-24 11:40:49 +01:00 |
|
|
|
ccf7f5a741
|
Corrected bug with multiple basis sets
|
2015-11-22 15:18:51 +01:00 |
|
|
|
007e234997
|
bitstring_to_list_ab
|
2015-11-20 19:51:56 +01:00 |
|
|
|
26d02019ed
|
Added MP2 wave function
|
2015-11-20 13:03:15 +01:00 |
|
|
|
9b03a9d2c7
|
Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
config/gfortran.cfg
|
2015-11-20 01:11:19 +01:00 |
|
Yann Garniron
|
132c74e60b
|
minilist simple pour epstein 2x2
|
2015-11-19 15:06:56 +01:00 |
|
|
|
d56c9dcb0f
|
Option to add automatically dummy basis functions
|
2015-11-17 22:25:26 +01:00 |
|
|
|
b3d0c06209
|
Added integrals access benchmark
|
2015-11-17 00:16:00 +01:00 |
|
|
|
27eb074c26
|
Removed git --local in is_master_repository.py
|
2015-11-13 09:36:04 +01:00 |
|
|
|
e04a426051
|
Removed print
|
2015-11-08 21:43:32 +01:00 |
|
|
|
60a13efccd
|
Shells in README
|
2015-11-08 21:37:50 +01:00 |
|
|
|
640170a8b6
|
Fixes issue #100 : README conflicts
|
2015-11-07 11:26:07 +01:00 |
|
|
|
ca780fa6bd
|
Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/.gitignore
plugins/Perturbation/README.rst
src/Determinants/README.rst
src/Ezfio_files/README.rst
|
2015-11-07 01:38:20 +01:00 |
|
|
|
2d3ba8003b
|
Accelerated CIPSI reducing buffers in generate_h_apply
|
2015-11-07 01:21:54 +01:00 |
|
|
|
5470e05913
|
Added target_pt2_qmc
|
2015-10-19 17:28:08 +02:00 |
|
TApplencourt
|
210651eaca
|
English
|
2015-10-08 13:16:09 +02:00 |
|
TApplencourt
|
098b796f4a
|
Fix conflic
|
2015-10-08 13:10:52 +02:00 |
|
|
|
e32fa56bc2
|
English
|
2015-10-06 20:54:10 +02:00 |
|
|
|
dc3cfb9dbd
|
English
|
2015-10-06 15:33:11 +02:00 |
|
TApplencourt
|
ebb3d391bd
|
qp_install_module -> qp_module
|
2015-09-30 13:36:53 +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 |
|
