tblite_basis_ortho Module Reference

Gram-Schmidt orthonormalization routines for contracted Gaussian basis functions. More...

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

Detailed Description

Gram-Schmidt orthonormalization routines for contracted Gaussian basis functions.

Function/Subroutine Documentation

orthogonalize()

pure subroutine, public tblite_basis_ortho::orthogonalize	(	type(cgto_type), intent(in)	cgtoi,
		type(cgto_type), intent(inout)	cgtoj )

Orthogonalize a contracted Gaussian basis function to an existing basis function.

Parameters

[in]	cgtoi	Existing basis function
[in,out]	cgtoj	Basis function to orthogonalize