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| .. | ||
| aos_transp.irp.f | ||
| aos.irp.f | ||
| dimensions_integrals.irp.f | ||
| extra_basis.irp.f | ||
| EZFIO.cfg | ||
| fit_1s_basis.irp.f | ||
| h2o.xyz | ||
| install | ||
| LiH.xyz | ||
| NEED | ||
| prov_fit_1s.irp.f | ||
| qp_add_extra_fit_system | ||
| qp_copy_extra_basis | ||
| qp_copy_extra_basis_to_usual_basis | ||
| qp_fit_1s_basis | ||
| README.rst | ||
| transform_basis.irp.f | ||
| uninstall | ||
=========== extra_basis =========== Plugin to handle an extra basis, which is attached to the extra_nuclei. It is essentially a duplication of all important quantities (coefficients, exponents and so on) of the usual |AO| basis. An interesting feature is the possibility to fit any basis made at most with "p" functions onto a purely "s" basis. This is done with the various scripts here: - qp_fit_1s_basis : script that creates an |EZFIO| folder corresponding to an .xyz file and a basis fitted with only "s" functions - qp_add_extra_fit_system : script that takes as input an |EZFIO| folder and an .xyz file and add an extra_basis and extra_nuclei with a 1s fitted basis Ex: qp_add_extra_fit_system LiH.ezfio/ h2o.xyz # takes the EZFIO folder "LiH.ezfio" and creates all necessary additional basis and nuclei based on h2o.xyz, but only with 1s functions.