ExCorr_internal_mGGA.h File Reference

#include <electronic/ExCorr_internal_GGA.h>

Classes
class	FunctionalMGGA
	Common interface to the compute kernels for mGGA-like functionals. More...
struct	mGGA_calc< variant, spinScaling, nCount >
struct	mGGA_calc< variant, true, nCount >
	Specialization of mGGA_calc for spin-scaling functionals (exchange) More...
struct	mGGA_calc< variant, false, nCount >

Macros
#define	SwitchTemplate_mGGA(variant, nCount, fTemplate, argList)

Enumerations
enum	mGGA_Variant { mGGA_X_TPSS, mGGA_C_TPSS, mGGA_X_revTPSS, mGGA_C_revTPSS }
	Available mGGA functionals. More...

Functions
template<mGGA_Variant variant>
__hostanddev__ double	mGGA_eval (double rs, double s2, double q, double z, double &e_rs, double &e_s2, double &e_q, double &e_z)
template<mGGA_Variant variant>
__hostanddev__ double	mGGA_eval (double rs, double zeta, double g, double t2, double t2up, double t2dn, double zi2, double z, double &e_rs, double &e_zeta, double &e_g, double &e_t2, double &e_t2up, double &e_t2dn, double &e_zi2, double &e_z)
template<bool revised>
__hostanddev__ double	mGGA_TPSS_Exchange (double rs, double s2, double q, double z, double &e_rs, double &e_s2, double &e_q, double &e_z)
template<>
__hostanddev__ double	mGGA_eval< mGGA_X_TPSS > (double rs, double s2, double q, double z, double &e_rs, double &e_s2, double &e_q, double &e_z)
	TPSS Exchange: J.P. Perdew et al, Phys. Rev. Lett. 91, 146401 (2003)
template<>
__hostanddev__ double	mGGA_eval< mGGA_X_revTPSS > (double rs, double s2, double q, double z, double &e_rs, double &e_s2, double &e_q, double &e_z)
	revTPSS Exchange: J.P. Perdew et al, Phys. Rev. Lett. 103, 026403 (2009)
template<bool revised>
__hostanddev__ double	betaTPSS (double rs, double &beta_rs)
	Compute beta(rs) for the TPSS/revTPSS correlation functionals.
template<bool revised>
__hostanddev__ double	mGGA_TPSS_Correlation (double rs, double zeta, double g, double t2, double t2up, double t2dn, double zi2, double z, double &e_rs, double &e_zeta, double &e_g, double &e_t2, double &e_t2up, double &e_t2dn, double &e_zi2, double &e_z)
template<>
__hostanddev__ double	mGGA_eval< mGGA_C_TPSS > (double rs, double zeta, double g, double t2, double t2up, double t2dn, double zi2, double z, double &e_rs, double &e_zeta, double &e_g, double &e_t2, double &e_t2up, double &e_t2dn, double &e_zi2, double &e_z)
	TPSS Correlation: J.P. Perdew et al, Phys. Rev. Lett. 91, 146401 (2003)
template<>
__hostanddev__ double	mGGA_eval< mGGA_C_revTPSS > (double rs, double zeta, double g, double t2, double t2up, double t2dn, double zi2, double z, double &e_rs, double &e_zeta, double &e_g, double &e_t2, double &e_t2up, double &e_t2dn, double &e_zi2, double &e_z)
	revTPSS Correlation: J.P. Perdew et al, Phys. Rev. Lett. 103, 026403 (2009)

Detailed Description

Shared CPU-GPU implementation of meta GGA functionals

Macro Definition Documentation

#define SwitchTemplate_mGGA	(		variant,
			nCount,
			fTemplate,
			argList
	)

Value:

switch(variant) \
        {       case mGGA_X_TPSS:    fTemplate< mGGA_X_TPSS,     true, nCount> argList; break; \
                case mGGA_C_TPSS:    fTemplate< mGGA_C_TPSS,    false, nCount> argList; break; \
                case mGGA_X_revTPSS: fTemplate< mGGA_X_revTPSS,  true, nCount> argList; break; \
                case mGGA_C_revTPSS: fTemplate< mGGA_C_revTPSS, false, nCount> argList; break; \
                default: break; \
        }

Switch a function fTemplate templated over mGGA variant, spin scaling behavior and spin count, over all supported functionals with nCount being a compile-time constant NOTE: The second argument to fTemplate must correspond to the spin-scaling behavior of each functional (Used by the thread and gpu launchers of FunctionalMGGA::evaluate) (This is needed to switch from a run-time variant to a compile-time template argument)

Enumeration Type Documentation

enum mGGA_Variant

Available mGGA functionals.

Enumerator
mGGA_X_TPSS	TPSS mGGA exchange.
mGGA_C_TPSS	TPSS mGGA correlation.
mGGA_X_revTPSS	revTPSS mGGA exchange
mGGA_C_revTPSS	revTPSS mGGA correlation

Function Documentation

template<mGGA_Variant variant>

__hostanddev__ double mGGA_eval	(	double	rs,
		double	s2,
		double	q,
		double	z,
		double &	e_rs,
		double &	e_s2,
		double &	e_q,
		double &	e_z
	)

GGA interface inner layer for spin-scaling functionals (specialized for each such functional): Return energy density given dimensionless quantities rs, s2, q and z, and set gradients w.r.t them See the PBE / TPSS refs for definitions of these quantities

template<mGGA_Variant variant>

__hostanddev__ double mGGA_eval	(	double	rs,
		double	zeta,
		double	g,
		double	t2,
		double	t2up,
		double	t2dn,
		double	zi2,
		double	z,
		double &	e_rs,
		double &	e_zeta,
		double &	e_g,
		double &	e_t2,
		double &	e_t2up,
		double &	e_t2dn,
		double &	e_zi2,
		double &	e_z
	)

GGA interface inner layer for functionals that do not spin-scale (specialized for each such functional): Return energy density given rs, zeta, g, t2 (see PW91 ref for definitions of these), t2up, t2dn (the individual spin versions of t2) zi2 (the dimensionless grad zeta squared term) and z = tauW/tau (totals, not spin resolved) and set gradients w.r.t them

template<bool revised>

__hostanddev__ double mGGA_TPSS_Correlation	(	double	rs,
		double	zeta,
		double	g,
		double	t2,
		double	t2up,
		double	t2dn,
		double	zi2,
		double	z,
		double &	e_rs,
		double &	e_zeta,
		double &	e_g,
		double &	e_t2,
		double &	e_t2up,
		double &	e_t2dn,
		double &	e_zi2,
		double &	e_z
	)

TPSS or revTPSS Correlation depending on revised = false/true J.P. Perdew et al, Phys. Rev. Lett. 91, 146401 (2003) [TPSS] J.P. Perdew et al, Phys. Rev. Lett. 103, 026403 (2009) [revTPSS]

template<bool revised>

__hostanddev__ double mGGA_TPSS_Exchange	(	double	rs,
		double	s2,
		double	q,
		double	z,
		double &	e_rs,
		double &	e_s2,
		double &	e_q,
		double &	e_z
	)

TPSS or revTPSS Exchange depending on revised = false/true J.P. Perdew et al, Phys. Rev. Lett. 91, 146401 (2003) [TPSS] J.P. Perdew et al, Phys. Rev. Lett. 103, 026403 (2009) [revTPSS]