version 1.5 | version 1.6 |
---|
| |
dh return value | dh return value |
******************************************************************************/ | ******************************************************************************/ |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void h0 | __device__ __forceinline__ void h0 |
#else | #else |
static inline void h0 | static inline void h0 |
#endif | #endif |
| |
h = 0.f; | h = 0.f; |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void dh0 | __device__ __forceinline__ void dh0 |
#else | #else |
static inline void dh0 | static inline void dh0 |
#endif | #endif |
| |
} | } |
| |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void h1 | __device__ __forceinline__ void h1 |
#else | #else |
static inline void h1 | static inline void h1 |
#endif | #endif |
| |
h = 0.125f*ri*(1.f + 2.f*r*rmrsi + rci2*(r2 - 4.f*rc*r - rs2) + 2.f*logr); | h = 0.125f*ri*(1.f + 2.f*r*rmrsi + rci2*(r2 - 4.f*rc*r - rs2) + 2.f*logr); |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void dh1 | __device__ __forceinline__ void dh1 |
#else | #else |
static inline void dh1 | static inline void dh1 |
#endif | #endif |
| |
} | } |
| |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void h2 | __device__ __forceinline__ void h2 |
#else | #else |
static inline void h2 | static inline void h2 |
#endif | #endif |
| |
h = rs*ri*ri*k*(TA+k*(TB+k*(TC+k*(TD+k*TE)))); | h = rs*ri*ri*k*(TA+k*(TB+k*(TC+k*(TD+k*TE)))); |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void dh2 | __device__ __forceinline__ void dh2 |
#else | #else |
static inline void dh2 | static inline void dh2 |
#endif | #endif |
| |
} | } |
| |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void h3 | __device__ __forceinline__ void h3 |
#else | #else |
static inline void h3 | static inline void h3 |
#endif | #endif |
| |
h = 0.5f * ( rs*r2mrs2i + 0.5f * log((r-rs)/(r+rs))*ri ); | h = 0.5f * ( rs*r2mrs2i + 0.5f * log((r-rs)/(r+rs))*ri ); |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void dh3 | __device__ __forceinline__ void dh3 |
#else | #else |
static inline void dh3 | static inline void dh3 |
#endif | #endif |
| |
} | } |
| |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void h4 | __device__ __forceinline__ void h4 |
#else | #else |
static inline void h4 | static inline void h4 |
#endif | #endif |
| |
h = 0.25f*( r0i*(2.f- 0.5f*(r0i*ri*(r2 + r02 - rs2))) - rspri + rilogr ); | h = 0.25f*( r0i*(2.f- 0.5f*(r0i*ri*(r2 + r02 - rs2))) - rspri + rilogr ); |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void dh4 | __device__ __forceinline__ void dh4 |
#else | #else |
static inline void dh4 | static inline void dh4 |
#endif | #endif |
| |
} | } |
| |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void h5 | __device__ __forceinline__ void h5 |
#else | #else |
static inline void h5 | static inline void h5 |
#endif | #endif |
| |
h = 0.5f*( rsr2mrs2i + 2.f/r0 + logr ); | h = 0.5f*( rsr2mrs2i + 2.f/r0 + logr ); |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void dh5 | __device__ __forceinline__ void dh5 |
#else | #else |
static inline void dh5 | static inline void dh5 |
#endif | #endif |
| |
} | } |
| |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void h6 | __device__ __forceinline__ void h6 |
#else | #else |
static inline void h6 | static inline void h6 |
#endif | #endif |
| |
h = 0; | h = 0; |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void dh6 | __device__ __forceinline__ void dh6 |
#else | #else |
static inline void dh6 | static inline void dh6 |
#endif | #endif |
| |
} | } |
| |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void CalcH | __device__ __forceinline__ void CalcH |
#else | #else |
static inline void CalcH | static inline void CalcH |
#endif | #endif |
| |
} | } |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void CalcDH | __device__ __forceinline__ void CalcDH |
#else | #else |
static inline void CalcDH | static inline void CalcDH |
#endif | #endif |
| |
} | } |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void CalcHPair | __device__ __forceinline__ void CalcHPair |
#else | #else |
static inline void CalcHPair | static inline void CalcHPair |
#endif | #endif |
| |
CalcH(r,r2,ri,rc,rj0,ris,hji,dji);//hji | CalcH(r,r2,ri,rc,rj0,ris,hji,dji);//hji |
} | } |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void CalcDHPair | __device__ __forceinline__ void CalcDHPair |
#else | #else |
static inline void CalcDHPair | static inline void CalcDHPair |
#endif | #endif |
| |
* also output intermediate values used in dEda | * also output intermediate values used in dEda |
*/ | */ |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void Calc_dEdr_Pair | __device__ __forceinline__ void Calc_dEdr_Pair |
#else | #else |
static inline void Calc_dEdr_Pair | static inline void Calc_dEdr_Pair |
#endif | #endif |
| |
* must calculate dEdr previously to retreive intermediate values | * must calculate dEdr previously to retreive intermediate values |
*/ | */ |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void Calc_dEda_Pair | __device__ __forceinline__ void Calc_dEda_Pair |
#else | #else |
static inline void Calc_dEda_Pair | static inline void Calc_dEda_Pair |
#endif | #endif |
| |
* for a pair of atoms | * for a pair of atoms |
*/ | */ |
#ifdef GBIS_CUDA | #ifdef GBIS_CUDA |
__device__ void Phase2_Pair | __device__ __forceinline__ void Phase2_Pair |
#else | #else |
static inline void Phase2_Pair | static inline void Phase2_Pair |
#endif | #endif |