adf:othervaluenames_band
物理量列表
rho(fit), The fitted density.
v(coulomb), The Coulomb potential.
vxc[rho(fit)], the XC potential (using the fitted density)
vxc[rho], XC potential of the exact density
rho, The density
|gradRho|, The norm of the gradient of the density
tau, The symmetric kinetic energy density
LDOS, The local density of states. (See LDOS key)
elf[rho], The electron localization function
其它更复杂一些的:
rho(deformation/fit), the fitted deformation density
rho(atoms), The density of the startup atoms
v(coulomb/atoms), The Coulomb potential of the start density
s[rho], Reduced density gradient. Common ingredient for XC functionals
s[rho(fit)], Same as above, now for the fit density
alpha[rho], Ingredient for some meta-GGAs
adf/othervaluenames_band.txt · 最后更改: 2018/05/08 18:19 由 liu.jun