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* 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 |
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| .. | ||
| all_singles_split.irp.f | ||
| all_singles.irp.f | ||
| collect_all_lmct.irp.f | ||
| corr_energy_2h2p.irp.f | ||
| create_1h_or_1p.irp.f | ||
| density_matrix.irp.f | ||
| density.irp.f | ||
| diag_fock_inactiv_virt.irp.f | ||
| dress_simple.irp.f | ||
| EZFIO.cfg | ||
| fobo_coupled_ci.irp.f | ||
| fobo_diff_dm.irp.f | ||
| fobo_scf.irp.f | ||
| foboci_lmct_mlct_threshold_old.irp.f | ||
| foboci_reunion.irp.f | ||
| generators_restart_save.irp.f | ||
| H_apply_dressed_autonom.irp.f | ||
| H_apply.irp.f | ||
| modify_generators.irp.f | ||
| NEEDED_CHILDREN_MODULES | ||
| new_approach.irp.f | ||
| new_new_approach.irp.f | ||
| README.rst | ||
| routine_new_approach.irp.f | ||
| routines_dressing.irp.f | ||
| routines_foboci.irp.f | ||
| save_fock_diag_inactiv_virt.irp.f | ||
| SC2_1h1p.irp.f | ||
| track_orb.irp.f | ||
====== FOBOCI ====== Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script.