JDFTx  1.7.0
Wannier::AtomicOrbital Struct Reference

Public Attributes

vector3 r
 guess for center of localized wannier function
double sigma
 width parameter of Gaussian orbital of current l
int sp
int atom
 species code (<0 if not using a pseudopotential atomic orbital) and atom number
int numericalOrbIndex
 index to a numerical orbital (<0 if not using a numerical orbital)
DOS::Weight::OrbitalDesc orbitalDesc
 orbital code
double coeff
 coefficient (prefactor) in contribution to trial orbital (1 if only using a single orbital)


The documentation for this struct was generated from the following file: