orbitals Module Reference

This module exists because the recursive functionality needed to be implemented without breaking backwards compatibility. More...

Data Types
interface	operator(*)

Functions/Subroutines
real function	overlap (orbital1, orbital2)
	Calculates the overlap integral \( \left<1|2\right> \). More...
real function	rk_element (orbital1, orbital2, k)
	Function to calculate the integral \( \left<1\left|r^{k}\right|2\right> \). More...
real function	overlap_sto (orbital1, orbital2)
	Calculates overlap integral for STO primitives. More...
real function	rk_element_sto (arg, orbital1, orbital2)
	Calculates the integral \( \left<1\left|r^{k}\right|2\right> \) for STO primitives. More...
real function	rk_element_sto_generic (k, e1, n1, e2, n2)
	Computes matrix element \( \left<1\left|r^{k}\right|2\right> \) from n and \(\zeta\). More...

Detailed Description

This module exists because the recursive functionality needed to be implemented without breaking backwards compatibility.

Author

D. Raenko

Function/Subroutine Documentation

overlap()

real function orbitals::overlap	(	type(orbital), intent(in)	orbital1,
		type(orbital), intent(in)	orbital2
	)

Calculates the overlap integral \( \left<1|2\right> \).

overlap_sto()

real function orbitals::overlap_sto	(	type(orbital), intent(inout)	orbital1,
		type(orbital), intent(inout)	orbital2
	)

Calculates overlap integral for STO primitives.

Warning

Select local or laboratory frame calculation with operator_local.

See also

Note for atomicSlaterOverlapLocal. In the "local" system, the second atom's orbital is reflected through the xy-plane. Therefore, orbitals asymmetric about the z-axis pick up an extra negative sign.

rk_element()

real function orbitals::rk_element	(	type(orbital), intent(inout)	orbital1,
		type(orbital), intent(inout)	orbital2,
		integer, intent(in)	k
	)

Function to calculate the integral \( \left<1\left|r^{k}\right|2\right> \).

Warning

Currently works only for orbitals on one center.

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rk_element_sto()

real function orbitals::rk_element_sto	(	class(*), intent(inout), pointer	arg,
		type(orbital), intent(inout)	orbital1,
		type(orbital), intent(inout)	orbital2
	)

Calculates the integral \( \left<1\left|r^{k}\right|2\right> \) for STO primitives.

Todo:

Add matrix element for different centers.

Warning

Select local or laboratory frame calculation with operator_local.

Here is the call graph for this function:

rk_element_sto_generic()

real function orbitals::rk_element_sto_generic	(	integer, intent(in)	k,
		real, intent(in)	e1,
		integer, intent(in)	n1,
		real, intent(in)	e2,
		integer, intent(in)	n2
	)

Computes matrix element \( \left<1\left|r^{k}\right|2\right> \) from n and \(\zeta\).

Warning

Assumes checks for equality of l1 l2 and m1 m2 have been carried out