ExCorr_internal_LDA.h File Reference

#include <electronic/ExCorr_internal.h>

Classes
class	FunctionalLDA
	Common interface to the compute kernels shared by all LDA functionals. More...
struct	LDA_calc< variant, nCount >
struct	LDA_calc< LDA_KE_TF, nCount >
	Specialization of LDA_calc for Thomas-Fermi kinetic energy (compute directly in n[s]) More...
struct	LDA_calc< LDA_X_Slater, nCount >
	Specialization of LDA_calc for Slater exchange (compute directly in n[s]; zeta not required) More...
struct	LDA_eval_C_PZ< para >
struct	LDA_eval_C_PW< spinID, prec >
struct	LDA_eval_C_VWN< spinID >

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

Enumerations
enum	LDA_Variant {   LDA_X_Slater , LDA_C_PZ , LDA_C_PW , LDA_C_PW_prec ,   LDA_C_VWN , LDA_XC_Teter , LDA_KE_TF }
	Available LDA functionals. More...

Functions
template<LDA_Variant variant>
__hostanddev__ double	LDA_eval (double rs, double zeta, double &e_rs, double &e_zeta)
template<>
__hostanddev__ double	LDA_eval< LDA_C_PZ > (double rs, double zeta, double &e_rs, double &e_zeta)
	Perdew-Zunger correlation.
template<>
__hostanddev__ double	LDA_eval< LDA_C_PW > (double rs, double zeta, double &e_rs, double &e_zeta)
	Perdew-Wang correlation (original version, for numerical compatibility with LibXC's PW91)
template<>
__hostanddev__ double	LDA_eval< LDA_C_PW_prec > (double rs, double zeta, double &e_rs, double &e_zeta)
	Perdew-Wang correlation (extended precision version, for numerical compatibility with LibXC's PBE)
template<>
__hostanddev__ double	LDA_eval< LDA_C_VWN > (double rs, double zeta, double &e_rs, double &e_zeta)
	Vosko-Wilk-Nusair correlation.
template<>
__hostanddev__ double	LDA_eval< LDA_XC_Teter > (double rs, double zeta, double &e_rs, double &e_zeta)
	Teter LSD exchange & correlation [Phys. Rev. B 54, 1703 (1996)].

Detailed Description

Shared CPU-GPU implementation of LDA functionals