lag_cfs.f90 File Reference

Modules
module	lag_cfs_gbl

Functions/Subroutines
subroutine	lag_cfs_gbl::Laguerre_poly_factorization_cfs (c)
	Coefficients for L_{n}^{l+1/2}(x+y) = sum_{lp=0}^{n} P_{lp}^{n,l}(x,r1*r2) sum_{mp=-lp}^{lp}X_{lp,mp}(r1)*X_{lp,mp}(r2) y = r1.r2 = dot_product(r1,r2); r1*r2 = |r1|*|r2|; x = scalar P_{lp}^{n,l}(x,r1*r2) = sum_{p=0}^{n} x^p * (sum_{k=0}^{n} c_{k}^{p,lp,l,n}(r1*r2)^k)

Variables
integer, parameter	lag_cfs_gbl::l_max_gto = 7
	Maximum value L of the angular momentum of the CGTO G that can be used when calculating the (BX|GG) integrals.
integer, parameter	lag_cfs_gbl::l_lag_lim = 12
integer, parameter	lag_cfs_gbl::n_lag_lim = 6