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

Macro Definition Documentation

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

Value:

switch(variant) \
        {       case LDA_X_Slater:  fTemplate< LDA_X_Slater,  nCount> argList; break; \
                case LDA_C_PZ:      fTemplate< LDA_C_PZ,      nCount> argList; break; \
                case LDA_C_PW:      fTemplate< LDA_C_PW,      nCount> argList; break; \
                case LDA_C_PW_prec: fTemplate< LDA_C_PW_prec, nCount> argList; break; \
                case LDA_C_VWN:     fTemplate< LDA_C_VWN,     nCount> argList; break; \
                case LDA_XC_Teter:  fTemplate< LDA_XC_Teter,  nCount> argList; break; \
                case LDA_KE_TF:     fTemplate< LDA_KE_TF,     nCount> argList; break; \
                default: break; \
        }

Switch a function fTemplate templated over LDA variant and spin count, over all supported functionals with nCount being a compile-time constant (Used by the thread and gpu launchers of FunctionalLDA::evaluate) (This is needed to switch from a run-time variant to a compile-time template argument)

Enumeration Type Documentation

enum LDA_Variant

Available LDA functionals.

Enumerator
LDA_X_Slater	LDA exchange (Slater functional)
LDA_C_PZ	Perdew-Zunger LDA correlation.
LDA_C_PW	Perdew-Wang LDA correlation.
LDA_C_PW_prec	Perdew-Wang LDA correlation (with higher precision constants used in PBE)
LDA_C_VWN	Vosko-Wilk-Nusair LDA correlation.
LDA_XC_Teter	Teter LDA exchange and correlation.
LDA_KE_TF	Thomas-Fermi kinetic energy functional.

Function Documentation

template<LDA_Variant variant>

__hostanddev__ double LDA_eval	(	double	rs,
		double	zeta,
		double &	e_rs,
		double &	e_zeta
	)

LDA interface inner layer (specialize for each functional): Return energy density given rs and zeta and set gradients w.r.t rs and zeta