trafo.f90 File Reference

Provides transformation from cartesian to spherical harmonic basis functions. More...

Modules
module	tblite_integral_trafo
	Implementation of transformations from cartesian to spherical harmonic basis functions and adjoint transformation for contravariant vectors from spherical harmonic to cartesian basis functions, as well as the inverse of the latter.

Functions/Subroutines
pure subroutine, public	tblite_integral_trafo::transform0 (lj, li, cart, sphr, bra, ket)
	Transformation from the cartesian to the spherical harmonic basis for a shell pair block.
pure subroutine, public	tblite_integral_trafo::transform1 (lj, li, cart, sphr, bra, ket)
	Transformation from the cartesian to the spherical harmonic basis for a vector of shell pair block.
pure subroutine, public	tblite_integral_trafo::transform2 (lj, li, cart, sphr, bra, ket)
	Transformation from the cartesian to the spherical harmonic basis for a matrix of shell pair block.
pure subroutine, public	tblite_integral_trafo::adjoint_transform0 (lj, li, sphr, cart, bra, ket)
	Adjoint transformation from the spherical harmonic to the cartesian basis for a shell pair block. Applies quantities which behave contravariant w.r.t. the basis functions (i.e. MO expansion coefficients or the density matrix).
pure subroutine, public	tblite_integral_trafo::adjoint_transform1 (lj, li, sphr, cart, bra, ket)
	Adjoint transformation from the spherical harmonic to the cartesian basis for a vector of shell pair block. Applies quantities which behave contravariant w.r.t. the basis functions (i.e. MO expansion coefficients or the density matrix).
pure subroutine, public	tblite_integral_trafo::adjoint_transform2 (lj, li, sphr, cart, bra, ket)
	Adjoint transformation from the spherical harmonic to the cartesian basis for a matrix of shell pair block. Applies quantities which behave contravariant w.r.t. the basis functions (i.e. MO expansion coefficients or the density matrix).
pure subroutine, public	tblite_integral_trafo::contravariant_transform0 (lj, li, cart, sphr, bra, ket)
	Inverse of the adjoint transformation, from the cartesian back to the spherical harmonic basis for a shell pair block. Applies to quantities which behave contravariant w.r.t. the basis functions (i.e. MO expansion coefficients or the density matrix).
pure subroutine, public	tblite_integral_trafo::contravariant_transform1 (lj, li, cart, sphr, bra, ket)
	Inverse of the adjoint transformation, from the cartesian back to the spherical harmonic basis for a vector of shell pair block. Applies to quantities which behave contravariant w.r.t. the basis functions (i.e. MO expansion coefficients or the density matrix).
pure subroutine, public	tblite_integral_trafo::contravariant_transform2 (lj, li, cart, sphr, bra, ket)
	Inverse of the adjoint transformation, from the cartesian back to the spherical harmonic basis for a matrix of shell pair block. Applies to quantities which behave contravariant w.r.t. the basis functions (i.e. MO expansion coefficients or the density matrix).

Detailed Description

Provides transformation from cartesian to spherical harmonic basis functions.