xc_funcs.h File Reference

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Macros
#define	XC_LDA_X   1 /*Exchange */
#define	XC_LDA_C_PZ   9 /*Perdew & Zunger */
#define	XC_LDA_C_PW   12 /*Perdew & Wang */
#define	XC_HYB_GGA_XC_PBEH   406 /*aka PBE0 or PBE1PBE */
#define	XC_GGA_X_HCTH_A   34 /*HCTH-A */
#define	XC_GGA_C_HCTH_A   97 /*HCTH-A */
#define	XC_GGA_X_PBE   101 /*Perdew, Burke & Ernzerhof exchange */
#define	XC_GGA_X_B88   106 /*Becke 88 */
#define	XC_GGA_X_PW91   109 /*Perdew & Wang 91 */
#define	XC_GGA_X_OPTX   110 /*Handy & Cohen OPTX 01 */
#define	XC_GGA_X_PBE_SOL   116 /* Perdew, Burke & Ernzerhof exchange (solids) */
#define	XC_GGA_X_PBE_R   117 /*Y. Zhang and W. Yang (PBE-like) */
#define	XC_GGA_X_WC   118 /*Wu & Cohen */
#define	XC_GGA_C_PBE   130 /*Perdew, Burke & Ernzerhof correlation */
#define	XC_GGA_C_LYP   131 /*Lee, Yang & Parr */
#define	XC_GGA_C_P86   132 /*Perdew 86 */
#define	XC_GGA_C_PBE_SOL   133 /* Perdew, Burke & Ernzerhof correlation SOL */
#define	XC_GGA_C_PW91   134 /*Perdew & Wang 91 */

Macro Definition Documentation

XC_GGA_C_HCTH_A

#define XC_GGA_C_HCTH_A   97 /*HCTH-A */

XC_GGA_C_LYP

#define XC_GGA_C_LYP   131 /*Lee, Yang & Parr */

XC_GGA_C_P86

#define XC_GGA_C_P86   132 /*Perdew 86 */

XC_GGA_C_PBE

#define XC_GGA_C_PBE   130 /*Perdew, Burke & Ernzerhof correlation */

XC_GGA_C_PBE_SOL

#define XC_GGA_C_PBE_SOL   133 /* Perdew, Burke & Ernzerhof correlation SOL */

XC_GGA_C_PW91

#define XC_GGA_C_PW91   134 /*Perdew & Wang 91 */

XC_GGA_X_B88

#define XC_GGA_X_B88   106 /*Becke 88 */

XC_GGA_X_HCTH_A

#define XC_GGA_X_HCTH_A   34 /*HCTH-A */

XC_GGA_X_OPTX

#define XC_GGA_X_OPTX   110 /*Handy & Cohen OPTX 01 */

XC_GGA_X_PBE

#define XC_GGA_X_PBE   101 /*Perdew, Burke & Ernzerhof exchange */

XC_GGA_X_PBE_R

#define XC_GGA_X_PBE_R   117 /*Y. Zhang and W. Yang (PBE-like) */

XC_GGA_X_PBE_SOL

#define XC_GGA_X_PBE_SOL   116 /* Perdew, Burke & Ernzerhof exchange (solids) */

XC_GGA_X_PW91

#define XC_GGA_X_PW91   109 /*Perdew & Wang 91 */

XC_GGA_X_WC

#define XC_GGA_X_WC   118 /*Wu & Cohen */

XC_HYB_GGA_XC_PBEH

#define XC_HYB_GGA_XC_PBEH   406 /*aka PBE0 or PBE1PBE */

XC_LDA_C_PW

#define XC_LDA_C_PW   12 /*Perdew & Wang */

XC_LDA_C_PZ

#define XC_LDA_C_PZ   9 /*Perdew & Zunger */

XC_LDA_X

#define XC_LDA_X   1 /*Exchange */