grid_hip_process_vab.h File Reference

#include "grid_hip_internal_header.h"

Go to the source code of this file.

Namespaces
namespace	rocm_backend

Functions
template<typename T >
__device__ __inline__ T	rocm_backend::get_term (const orbital &a, const orbital &b, const int n, const T *cab)
	Returns matrix element cab[idx(b)][idx(a)].
template<typename T >
__device__ __inline__ T	rocm_backend::get_force_a_normal (const orbital &a, const orbital &b, const int i, const T zeta, const int n, const T *cab)
	Returns i'th component of force on atom a for compute_tau=false.
template<bool compute_tau, typename T >
__device__ __inline__ double	rocm_backend::get_force_a (const orbital &a, const orbital &b, const int i, const T zeta, const T zetb, const int n, const T *cab)
	Returns i'th component of force on atom a.
template<typename T >
__device__ __inline__ double	rocm_backend::get_force_b_normal (const orbital &a, const orbital &b, const int i, const T zetb, const T rab[3], const int n, const T *cab)
	Returns i'th component of force on atom b for compute_tau=false.
template<bool compute_tau, typename T >
__device__ __inline__ T	rocm_backend::get_force_b (const orbital &a, const orbital &b, const int i, const T zeta, const T zetb, const T rab[3], const int n, const T *cab)
	Returns i'th component of force on atom b.
template<typename T >
__device__ __inline__ double	rocm_backend::get_virial_a_normal (const orbital &a, const orbital &b, const int i, const int j, const T zeta, const int n, const T *cab)
	Returns element i,j of virial on atom a for compute_tau=false.
template<bool compute_tau, typename T >
__device__ __inline__ T	rocm_backend::get_virial_a (const orbital &a, const orbital &b, const int i, const int j, const T zeta, const T zetb, const int n, const T *cab)
	Returns element i,j of virial on atom a.
template<typename T >
__device__ __inline__ double	rocm_backend::get_virial_b_normal (const orbital &a, const orbital &b, const int i, const int j, const T zetb, const T rab[3], const int n, const T *cab)
	Returns element i,j of virial on atom b for compute_tau=false.
template<bool compute_tau, typename T >
__device__ __inline__ double	rocm_backend::get_virial_b (const orbital &a, const orbital &b, const int i, const int j, const T zeta, const T zetb, const T rab[3], const int n, const T *cab)
	Returns element i,j of virial on atom b.
template<bool compute_tau, typename T >
__device__ __inline__ T	rocm_backend::get_hab (const orbital &a, const orbital &b, const T zeta, const T zetb, const int n, const T *cab)
	Returns element i,j of hab matrix.
ldiffs_value	rocm_backend::process_get_ldiffs (bool calculate_forces, bool calculate_virial, bool compute_tau)
	Returns difference in angular momentum range for given flags.