implements "Fermi contact" integrals. More...

#include <memory>
#include "memorymanag.h"
#include "basisinfo.h"
#include "aos.h"
#include "density_description_file.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

Detailed Description

implements "Fermi contact" integrals.

The formulas are give in the hyperfine project.

Author: : Pawel Salek responsible

Function Documentation

◆ accumulate()

template<class Accumulator>

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

Referenced by computeFermiContact().

◆ computeFermiContact()

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.

References accumulate(), dft_get_orbs(), BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::noOfShells, and Vector3D::v.

Referenced by main().

◆ main()

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

References ShellSpecStruct::centerCoords, Atom::charge, computeFermiContact(), Atom::coords, ddf_load_density(), Vector3D::dist(), ergo_free(), GE, Molecule::getAtom(), Molecule::getNoOfAtoms(), BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::noOfShells, Molecule::setFromMoleculeFile(), and BasisInfoStruct::shellList.

Variable Documentation

◆ GE

const double GE = 2.0023193044

static