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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)]. More...
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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. More...
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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. More...
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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. More...
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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. More...
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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. More...
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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. More...
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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. More...
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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. More...
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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. More...
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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. More...
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