ortho.f90 File Reference

Provides utilities for orthonormalizing basis functions. More...

Modules
module	tblite_basis_ortho
	Gram-Schmidt orthonormalization routines for contracted Gaussian basis functions.

Functions/Subroutines
pure subroutine, public	tblite_basis_ortho::orthogonalize (cgtoi, cgtoj)
	Orthogonalize a contracted Gaussian basis function to an existing basis function.

Detailed Description

Provides utilities for orthonormalizing basis functions.