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, 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