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