Thomas Applencourt 16f43222f2 Update qp_convert_output_to_ezfio.py

2016-11-17 10:47:43 -06:00

..

compilation

Moved n_states_diag

2016-09-25 23:28:25 +02:00

ezfio_interface

Update qp_convert_output_to_ezfio.py

2016-11-17 10:47:43 -06:00

module

Repaired broken tests

2016-10-06 17:00:20 +02:00

pseudo

Working with the new emsl

2016-01-15 10:26:42 +01:00

utility

Removed git --local in is_master_repository.py

2015-11-13 09:36:04 +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 s2_eig -> Bug

2016-11-04 23:44:14 +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