xtb_c_abi.h File Reference

C ABI between XTBDlopen frontend and libxtb_engine.so. More...

#include <stddef.h>

Go to the source code of this file.

Classes
struct	RgpotXtbConfig

Macros
#define	RGPOT_XTB_API   __attribute__((visibility("default")))
#define	RGPOT_XTB_ABI_VERSION   1

Typedefs
typedef struct RgpotXtbPot	RgpotXtbPot
typedef struct RgpotXtbConfig	RgpotXtbConfig

Enumerations
enum	{ RGPOT_XTB_METHOD_GFNFF = 0 , RGPOT_XTB_METHOD_GFN0 = 1 , RGPOT_XTB_METHOD_GFN1 = 2 , RGPOT_XTB_METHOD_GFN2 = 3 }
	GFN method codes (stable ABI). More...

Functions
RGPOT_XTB_API int	rgpot_xtb_abi_version (void)
RGPOT_XTB_API RgpotXtbPot *	rgpot_xtb_create (const RgpotXtbConfig *cfg, char *errbuf, size_t errlen)
RGPOT_XTB_API void	rgpot_xtb_destroy (RgpotXtbPot *pot)
RGPOT_XTB_API int	rgpot_xtb_force (RgpotXtbPot *pot, long nAtoms, const double *positions, const int *atomicNrs, double *forces, double *energy, double *variance, const double *box)
	Energy + forces.
RGPOT_XTB_API int	rgpot_xtb_available (void)

Detailed Description

C ABI between XTBDlopen frontend and libxtb_engine.so.

Engine wraps libxtb's ISO_C_BINDING API (xtb.h) behind a small stable plugin surface (create / force / destroy). Host units: positions Å, energy eV, forces eV/Å. Mirrors the metatomic engine split: thin consumer, optional heavy plugin.

Definition in file xtb_c_abi.h.

Macro Definition Documentation

RGPOT_XTB_ABI_VERSION

#define RGPOT_XTB_ABI_VERSION   1

Definition at line 47 of file xtb_c_abi.h.

RGPOT_XTB_API

#define RGPOT_XTB_API   __attribute__((visibility("default")))

Definition at line 25 of file xtb_c_abi.h.

Typedef Documentation

RgpotXtbConfig

typedef struct RgpotXtbConfig RgpotXtbConfig

RgpotXtbPot

typedef struct RgpotXtbPot RgpotXtbPot

Definition at line 28 of file xtb_c_abi.h.

Enumeration Type Documentation

anonymous enum

anonymous enum

GFN method codes (stable ABI).

Enumerator
RGPOT_XTB_METHOD_GFNFF
RGPOT_XTB_METHOD_GFN0
RGPOT_XTB_METHOD_GFN1
RGPOT_XTB_METHOD_GFN2

Definition at line 31 of file xtb_c_abi.h.

     {
  RGPOT_XTB_METHOD_GFNFF = 0,
  RGPOT_XTB_METHOD_GFN0 = 1,
  RGPOT_XTB_METHOD_GFN1 = 2,
  RGPOT_XTB_METHOD_GFN2 = 3
};

Function Documentation

rgpot_xtb_abi_version()

RGPOT_XTB_API int rgpot_xtb_abi_version

(

void

)

rgpot_xtb_available()

RGPOT_XTB_API int rgpot_xtb_available

(

void

)

rgpot_xtb_create()

RGPOT_XTB_API RgpotXtbPot * rgpot_xtb_create	(	const RgpotXtbConfig *	cfg,
		char *	errbuf,
		size_t	errlen )

rgpot_xtb_destroy()

RGPOT_XTB_API void rgpot_xtb_destroy

(

RgpotXtbPot *

pot

)

rgpot_xtb_force()

RGPOT_XTB_API int rgpot_xtb_force	(	RgpotXtbPot *	pot,
		long	nAtoms,
		const double *	positions,
		const int *	atomicNrs,
		double *	forces,
		double *	energy,
		double *	variance,
		const double *	box )

Energy + forces.

Returns 0 on success. variance may be NULL.