fermi_contact.cc File Reference

implements "Fermi contact" integrals. More...

#include <memory>
#include "memorymanag.h"
#include "basisinfo.h"
#include "aos.h"
#include "density_description_file_2.h"
#include "Matrix.h"
#include "MatrixSymmetric.h"

Classes
struct	FCAccumulator
Functions
template<class Accumulator>
ergo_real	accumulate (int n, const ergo_real *spinMat, const Accumulator &ac)
int	computeFermiContact (const BasisInfoStruct &bis, const ergo_real *spinDensity, const Vector3D &R, ergo_real &result)
	computeFermiContact computes the Fermi contact interaction for given molecule and specified spin density.
int	main (int argc, char *argv[])
Variables
static const double	GE = 2.0023193044

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Detailed Description

implements "Fermi contact" integrals.

The formulas are give in the hyperfine project.

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Function Documentation

template<class Accumulator>

ergo_real accumulate	(	int	n,
		const ergo_real *	spinMat,
		const Accumulator &	ac
	)

int computeFermiContact	(	const BasisInfoStruct &	bis,
		const ergo_real *	spinDensity,
		const Vector3D &	R,
		ergo_real &	result
	)

computeFermiContact computes the Fermi contact interaction for given molecule and specified spin density.

Parameters:

	bis	basis set specification.
	spinDensity	spin density defined as D_alpha-D_beta.
	R	the cartesian coordinates to which we compute interaction to.
	result	will contain the interaction if the function succeeds.

Returns:

0 on success, -1 on failure.

int main	(	int	argc,
		char *	argv[]
	)

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Variable Documentation

const double GE = 2.0023193044 [static]

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