Anthony Scemama 7ebc2ac896

Fixed last merge (#217) ...

* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

2017-12-19 13:48:21 +01:00

..

compilation

Removed GPI2

2017-11-27 12:05:51 +01:00

ezfio_interface

MPI with I/O

2017-11-28 14:20:17 +01:00

module

Merged scemama-master

2017-04-20 19:18:16 +02:00

pseudo

Fixed last merge (#217)

2017-12-19 13:48:21 +01:00

utility

Added character tables

2017-12-15 19:24:18 +01:00

.gitignore

Remove check_dependencies.sh, is no handle by module_handler.py

2015-05-04 15:53:42 +02:00

entanglement.py

Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.

2016-02-12 12:27:13 +01:00

generate_h_apply.py

Removed parallelism in old selection

2017-12-08 10:48:09 +01:00

get_basis.sh

Some modif for the interface with qmcpack

2016-01-14 15:18:31 +01:00

make_binary.sh

QPACKAGE_ROOT => QP_ROOT =D

2015-06-08 14:49:10 +02:00

perturbation.py

QPACKAGE_ROOT => QP_ROOT =D

2015-06-08 14:49:10 +02:00

qp_bitmasks.py

Added qpackage run command

2014-06-27 01:26:46 +02:00

qp_set_frozen_core.py

Added -q to qp_set_frozen_core

2016-09-09 19:31:30 +02:00

save_current_mos.sh

Error in bash scripts

2015-09-22 09:08:26 +02:00