Orbitals

The first example defines a basis. Note that this example does not produce output.

Orbitals.Quanty

-- Although Quanty is a many body code, 
-- the basis set is defined by one particle 
-- orbitals with spin or sites. These are the 
-- "boxes" that either can contain an
-- electron or not. 
-- These Fermionic modes (lets call them 
-- spin-orbitals) can either be the Wannier
-- functions in a solid, molecular orbitals for a 
-- molecule or atomic wave-functions for an atom. 
-- We obtain these orbitals with the use of either 
-- DFT or Hartree Fock.
-- A minimal definition of the basis set is given 
-- by the total number of Fermionic modes
-- (site, spin, orbital, ...) and Bosonic modes 
-- (phonon modes, ...).
 
-- Note that the current version needs NB=0. 
 
NF = 6;
NB = 0;
 
-- The elements of the basis are labeled by a 
-- number. In the case here (NF=6) there are
-- six spin-orbitals with the imaginative name 
-- 0,1,2,3,4, and 5.
-- In order to create Operators on this basis we 
-- can relate these spin-orbitals to shells
-- in this case we could for example create a
-- p-shell. The spin-orbitals then should be 
-- related to states with ml=-1, ml=0, or ml=1 and 
-- ms=-1/2 or ms=+1/2
-- This we can realize by grouping them. Several 
-- standard operators that only have a meaning
-- for a given angular momentum shell will
-- recognize this format. 
-- For a p-shell we could define
 
IndexDn={0,2,4};
IndexUp={1,3,5};
 
-- the code knows that a 3 fold degenerate shell 
-- has l=1 and ml=-1, 0 and 1 are assigned to 
-- them automatically
 
-- That's all for basis sets. We do not define the 
-- number of electrons at this point. Note that the 
-- code is written to deal with systems where one 
-- has 10^100 of possible determinants. The only 
-- reason one can do this is by never writing down 
-- those determinants.