mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +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 |
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| .. | ||
| configure.rst | ||
| excited_states.rst | ||
| index.rst | ||
| interfaces.rst | ||
| natural_orbitals.rst | ||
| plugins.rst | ||
| printing.rst | ||
| qp_convert_output_to_ezfio.rst | ||
| qp_create_ezfio_from_xyz.rst | ||
| qp_edit.rst | ||
| qp_export_as_tgz.rst | ||
| qp_plugins.rst | ||
| qp_reset.rst | ||
| qp_run.rst | ||
| qp_set_frozen_core.rst | ||
| qp_set_mo_class.rst | ||
| qp_stop.rst | ||
| qp_update.rst | ||
| qpsh.rst | ||
| quickstart.rst | ||