Anthony Scemama 94f01c0892 Bugs to fix (#50) ... * Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map		2017-04-20 08:36:11 +02:00
..
compilation	Bugs to fix (#50)	2017-04-20 08:36:11 +02:00
ezfio_interface	Bugs to fix (#50)	2017-04-20 08:36:11 +02:00
module	Bugs to fix (#50)	2017-04-20 08:36:11 +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	Bugs to fix (#50)	2017-04-20 08:36:11 +02:00
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