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:



keyworddescription
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.