mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-29 08:24:51 +02:00
94f01c0892
* 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 |
||
|---|---|---|
| .. | ||
| Alavi | ||
| All_singles | ||
| analyze_wf | ||
| CAS_SD | ||
| CAS_SD_ZMQ | ||
| Casino | ||
| CASSCF | ||
| CID | ||
| CID_SC2_selected | ||
| CID_selected | ||
| CIS | ||
| CISD | ||
| CISD_SC2_selected | ||
| CISD_selected | ||
| core_integrals | ||
| DDCI_selected | ||
| DensityMatrix | ||
| DFT_Utils | ||
| Dressed_Ref_Hamiltonian | ||
| FCIdump | ||
| FOBOCI | ||
| Full_CI | ||
| Full_CI_ZMQ | ||
| Generators_CAS | ||
| Generators_full | ||
| Generators_restart | ||
| Hartree_Fock | ||
| Integrals_erf | ||
| Integrals_restart_DFT | ||
| Kohn_Sham | ||
| loc_cele | ||
| Molden | ||
| MP2 | ||
| mrcc_selected | ||
| MRCC_Utils | ||
| mrcepa0 | ||
| MRPT | ||
| MRPT_Utils | ||
| mrsc2_no_amp | ||
| Orbital_Entanglement | ||
| OVB | ||
| OVB_effective_Hamiltonian | ||
| Perturbation | ||
| Properties | ||
| Psiref_CAS | ||
| Psiref_threshold | ||
| Psiref_Utils | ||
| QmcChem | ||
| qmcpack | ||
| SCF_density | ||
| Selectors_CASSD | ||
| Selectors_full | ||
| Selectors_no_sorted | ||
| SingleRefMethod | ||
| Slater_rules_DFT | ||