Available fields

The field values (and the corresponding gradient and Hessian) can be computed
for various spin and pair-spin combinations within a compute section using the command:

`'propname' 'type' 'spin'`

in the DGrid control file (cf. the User's Guide). The available fields are summarized in
the following table:

keyword | description |
---|---|

ALIE | average local ionization energy |

charge-volume-function | charge-volume function |

cond_pair_density | conditional pair density |

DAFH | domain-averaged Fermi-hole |

ELF | electron localization function (ELF): spin-polarized |

ELF-cs | ELF: closed-shell |

ELF-Kirzhnits | ELF: Tsirelson formulation |

ELIA | electron localizability indicator (ELI) for anti-parallel spin-pairs |

ELI-D | ELI for D-restricted space partitioning |

ELI-q | ELI for q-restricted space partitinoing |

hole-curvature | Fermi-hole curvature |

hole-density | hole density |

LOL | localized orbital locator |

LS | local source (integrating to the source function SF) |

OEP | one-electron potential |

on-top-density | on-top density |

pair-density | pair density |

pair-volume-function | pair-volume function |

pELI-D | orbital resolved ELI-D |

phi | orbitals |

rho | electron density |

rho-spin | spin density |

tau | kinetic energy density |

tp | Pauli kinetic energy density |

tw | Weizsäcker term |

vp | Pauli potential |

For many of the above fields the critical points can be evaluated and the interconnection graph created.