5.21. tools

Various tools to check physical properties.

Functions

center_of_mass	Calculate the center of mass for a set of coordinates and masses.
check_norm	Check the normalization condition for a set of functions.
check_ortho	Check the orthogonality condition for a set of functions.
check_orthonorm	Check the orthonormality conditions for a set of functions.
cutoff2gridspacing	Convert plane wave energy cut-off to a real-space grid spacing.
electronic_entropy	Calculate the electronic entropic energy.
fermi_distribution	Calculate the Fermi distribution.
get_Efermi	Calculate the Fermi energy.
get_bandgap	Calculate the band gap.
get_dipole	Calculate the electric dipole moment.
get_dos	Calculate the total density of states.
get_elf	Calculate the electron localization function.
get_ip	Calculate the ionization potential by calculating the negative HOMO energy.
get_isovalue	Find an isovalue that contains a percentage of the electronic density.
get_magnetization	Calculate the total magnetization M.
get_multiplicity	Calculate the multiplicity from <S^2>.
get_reduced_gradient	Calculate the reduced density gradient s.
get_spin_squared	Calculate the expectation value of the squared spin operator <S^2>.
get_tautf	Calculate the Thomas-Fermi kinetic energy densities per spin.
get_tauw	Calculate the von Weizsaecker kinetic energy densities per spin.
gridspacing2cutoff	Convert real-space grid spacing to plane wave energy cut-off.
inertia_tensor	Calculate the inertia tensor for a set of coordinates and masses.
orbital_center	Calculate the orbital center of masses, e.g., from localized orbitals.