slater_overlap.f90 File Reference

Modules
module	slater_overlap
	Functions for overlap integrals over Slater orbitals in the local coordinate frame.

Functions/Subroutines
real function	slater_overlap::atomicslateroverlap (n1, l1, m10, orbitalExponent1, n2, l2, m20, orbitalExponent2, inputDistance)
	Calculates the overlap integral over Slater orbitals (with spherical harmonics) in diatomic coordinate frame (a prolate spheroidal coordinate system): the z-axis is the strait line connecting atoms. More...
real function	slater_overlap::integral_a (n, a)
	Helper function, calculates the 'A' integral. More...
real function	slater_overlap::integral_b (n, a)
	Helper function, calculates the 'B' integral. More...
real function	slater_overlap::coefficient (l, m, j)
	Calculates coefficients \((C^{l}_{mj})\). More...