[SIESTA-L] Numerical radial shape

[John Appleton]

Dear users,
 
After reading the siesta papers, I clearly understand the concept of 
atomic-like orbitals (radial function times spherical harmonics). However, I 
don't quite understand the phrase the radial shape of every orbital is 
numerical. Can someone kindly give me a simple explanation?
 
Thank you. 

Re: [SIESTA-L] Numerical radial shape

[apostnik]

 Dear users,

 After reading the siesta papers, I clearly understand the concept of
 atomic-like orbitals (radial function times spherical harmonics). However,
 I don't quite understand the phrase the radial shape of every orbital is
 numerical. Can someone kindly give me a simple explanation?

This means, it is an (in principle) arbitrary function
given on a disretzed radial mesh,
without any specfically enforced analytic properties
(like e.g. Gaussians, Slater orbitals, polynomials, etc.)

Best regards

Andrei Postnikov