| Re: the molecular orbital ( No.1 )|
- Date: 2006/11/09 11:15
- Name: T.Ozaki
Since the basis function used in OpenMX is a real function,
in case of the cluster calculations without the SO coupling,
the Hamiltonian matrix consists of real numbers. Thus, the
imaginary part of wave function should be zero.
> By the way, if I really want to plot the density (square
> of wavefunction magnitude), how can I do that directly
> by using OPENMX?
Since that is a cube file, you can easily tranform into
the partial charge by a small code.