xtb_c_abi.h

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#pragma once
 
#include <stddef.h>
 
#ifdef __cplusplus
extern "C" {
#endif
 
#ifdef _WIN32
#ifdef RGPOT_XTB_ENGINE_BUILD
#define RGPOT_XTB_API __declspec(dllexport)
#else
#define RGPOT_XTB_API __declspec(dllimport)
#endif
#else
#define RGPOT_XTB_API __attribute__((visibility("default")))
#endif
 
typedef struct RgpotXtbPot RgpotXtbPot;

enum {
  RGPOT_XTB_METHOD_GFNFF = 0,
  RGPOT_XTB_METHOD_GFN0 = 1,
  RGPOT_XTB_METHOD_GFN1 = 2,
  RGPOT_XTB_METHOD_GFN2 = 3
};
 
typedef struct RgpotXtbConfig {
  int method; 
  double accuracy;
  double electronic_temperature; 
  int max_iterations;
  double charge;
  int uhf;
} RgpotXtbConfig;
 
#define RGPOT_XTB_ABI_VERSION 1
 
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);
 
RGPOT_XTB_API int rgpot_xtb_available(void);
 
#ifdef __cplusplus
}
#endif