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#ifndef COLVARTYPES_KERNEL_H

#define COLVARTYPES_KERNEL_H


#include "colvarmodule.h"

#include "colvar_gpu_support.h"


#if defined(COLVARS_CUDA) || defined(COLVARS_HIP)


namespace colvars_gpu {


int build_overlapping_matrix(

  const cvm::real* pos1_x,

  const cvm::real* pos1_y,

  const cvm::real* pos1_z,

  const cvm::real* pos2_x,

  const cvm::real* pos2_y,

  const cvm::real* pos2_z,

  cvm::real* S,

  cvm::real* S_eigvec,

  cvm::rmatrix* h_C,

  unsigned int* tbcount,

  unsigned int num_atoms,

  cudaGraphNode_t& node,

  cudaGraph_t& graph,

  const std::vector<cudaGraphNode_t>& dependencies);


int jacobi_4x4(

  double* S_eigvec,

  double* S_eigval,

  int* max_reached,

  cvm::quaternion* q,

  bool monitor_crossings,

  cvm::real crossing_threshold,

  cvm::quaternion* q_old,

  int* discontinuous_rotation,

  cudaGraphNode_t& node,

  cudaGraph_t& graph,

  const std::vector<cudaGraphNode_t>& dependencies);


}


#endif // defined(COLVARS_CUDA) || defined(COLVARS_HIP)


#endif // COLVARTYPES_KERNEL_H

colvarmodule::quaternion
1-dimensional vector of real numbers with four components and a quaternion algebra
Definition: colvartypes.h:978

colvarmodule::rmatrix
2-dimensional array of real numbers with three components along each dimension (works with colvarmodu...
Definition: colvartypes.h:901

colvarmodule::real
double real
Defining an abstract real number allows to switch precision.
Definition: colvarmodule.h:98

colvarmodule.h
Collective variables main module.