ExCorr_internal.h File Reference

#include <electronic/operators_internal.h>

Go to the source code of this file.

Classes
class	Functional
	Abstract base class for functionals. More...

Macros
#define	SwitchTemplate_spin(SwitchTemplate_functional, variant, nCount, fTemplate, argList)

Functions
__hostanddev__ void	loadSpinVector (array< const double *, 4 > x, int i, double &x0, vector3<> &xVec)
	Utility function for converting to/from spin-density matrices to scalar+vector combinations (via Pauli matrices)
__hostanddev__ void	accumSpinVectorGrad (const double &E_x0, const vector3<> &E_xVec, array< double *, 4 > E_x, int i)
__hostanddev__ void	spinDiagonalize_calc (int i, array< const double *, 4 > n, array< const double *, 4 > x, array< double *, 2 > xDiag)
	Transform spin-density-matrix-like quantity x into the basis where spin-density-matrix n is diagonal, and store the diagonal components in xDiag (for noncollinear magnetism)
__hostanddev__ void	spinDiagonalizeGrad_calc (int i, array< const double *, 4 > n, array< const double *, 4 > x, array< const double *, 2 > E_xDiag, array< double *, 4 > E_n, array< double *, 4 > E_x)
	Propagate gradients corresponding to spinDiagonalize_calc(), from E_xDiag and accumulate to E_n and E_x.
__hostanddev__ double	spinInterpolation (double zeta, double &f_zeta)
	LDA spin interpolation function f(zeta) and its derivative.
template<typename Para , typename Ferro >
__hostanddev__ double	spinInterpolate (double rs, double zeta, double &e_rs, double &e_zeta, const Para &para, const Ferro &ferro)
	Spin-interpolate an LDA functional given its paramagnetic and ferromagnetic functors.
template<typename Para , typename Ferro , typename Stiff >
__hostanddev__ double	spinInterpolate (double rs, double zeta, double &e_rs, double &e_zeta, const Para &para, const Ferro &ferro, const Stiff &stiff, const double fDblPrime0=4./(9 *(pow(2., 1./3)-1)))

Detailed Description

Internal abstractions of, and helper routines for the internal exchange and correlation routines

Macro Definition Documentation

#define SwitchTemplate_spin	(		SwitchTemplate_functional,
			variant,
			nCount,
			fTemplate,
			argList
	)

Value:

switch(nCount) \
        {       case 1: { SwitchTemplate_functional(variant,1, fTemplate,argList) break; } \
                case 2: { SwitchTemplate_functional(variant,2, fTemplate,argList) break; } \
                default: break; \
        }

Switch a function fTemplate templated over a functional variant and spin count SwitchTemplate_functional is a macro such as SwitchTemplate_LDA (This is needed to switch from a run-time nCount to a compile-time template argument)

Function Documentation

template<typename Para , typename Ferro , typename Stiff >

__hostanddev__ double spinInterpolate	(	double	rs,
		double	zeta,
		double &	e_rs,
		double &	e_zeta,
		const Para &	para,
		const Ferro &	ferro,
		const Stiff &	stiff,
		const double	fDblPrime0 = 4./(9*(pow(2., 1./3)-1))
	)

Spin-interpolate an LDA functional given its paramagnetic, ferromagnetic and spin-stiffness functors (This is the spin-inteprolation technique used in the VWN and PW correlation functionals) (For numerical compatibility with the original PW routine, the f"(0) scale factor may be over-ridden)