mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-12 17:13:49 +01:00
49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison |
||
|---|---|---|
| .. | ||
| .gitignore | ||
| cis.1 | ||
| cisd.1 | ||
| configure.1 | ||
| diagonalize_h.1 | ||
| excited_states.1 | ||
| fci.1 | ||
| fcidump.1 | ||
| four_idx_transform.1 | ||
| interfaces.1 | ||
| ks_scf.1 | ||
| molden.1 | ||
| natural_orbitals.1 | ||
| plugins.1 | ||
| print_e_conv.1 | ||
| print_wf.1 | ||
| printing.1 | ||
| pt2.1 | ||
| qp_convert_output_to_ezfio.1 | ||
| qp_create_ezfio_from_xyz.1 | ||
| qp_edit.1 | ||
| qp_export_as_tgz.1 | ||
| qp_plugins.1 | ||
| qp_reset.1 | ||
| qp_run.1 | ||
| qp_set_frozen_core.1 | ||
| qp_set_mo_class.1 | ||
| qp_stop.1 | ||
| qp_update.1 | ||
| qpsh.1 | ||
| rs_ks_scf.1 | ||
| save_natorb.1 | ||
| save_one_e_dm.1 | ||
| save_ortho_mos.1 | ||
| scf.1 | ||
| write_integrals_erf.1 | ||