epfs

An Elementary Primitive Function is defined for an element and is implemented as:

  type epf 
    character(len=max_len_epf_name)        :: name   
    character(len=max_len_epf_type)        :: type  
    character(len=max_len_epf_symb)        :: symbol  
    character(len=max_len_epf_symm)        :: symmetry
    real(dp)                               :: coeff
    real(dp)                               :: norm
    real(dp), pointer                      :: exponents(:)

! r_power means r^(r_power-1) in calculations (Slater's convention)
! thus for 1s STOs r_power = 1
    integer(i4b)                           :: r_power 
    integer(i4b)                           :: contr_index 
  end type epf

QmcMol has three types of epfs:

• gaussians

  $$\Om_a (r) = r^{(n_a -1)} e^{- \ze_a r}$$

  
  

• slaters

  $$\Om_a (r) = r^{(n_a -1)} e^{- \ze_a r^2}$$

  
  

• cubic splines