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OrbitalJIT.h File Reference

Just-in-time (JIT) CUDA and OpenCL kernel generation for computation of molecular orbitals on a uniformly spaced grid. More...

Go to the source code of this file.

Defines
#define	ORBITAL_JIT_CUDA   0
#define	ORBITAL_JIT_OPENCL   1
Functions
int	orbital_jit_generate (int jitlanguage, const char *srcfilename, int numatoms, const float *wave_f, const float *basis_array, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types)

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Detailed Description

Just-in-time (JIT) CUDA and OpenCL kernel generation for computation of molecular orbitals on a uniformly spaced grid.

Definition in file OrbitalJIT.h.

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Define Documentation

#define ORBITAL_JIT_CUDA   0

Definition at line 22 of file OrbitalJIT.h. Referenced by orbital_jit_generate, and vmd_cuda_evaluate_orbital_grid.

#define ORBITAL_JIT_OPENCL   1

Definition at line 23 of file OrbitalJIT.h. Referenced by orbital_jit_generate, and vmd_cuda_evaluate_orbital_grid.

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Function Documentation

int orbital_jit_generate (  int    jitlanguage, const char *    srcfilename, int    numatoms, const float *    wave_f, const float *    basis_array, const int *    atom_basis, const int *    num_shells_per_atom, const int *    num_prim_per_shell, const int *    shell_types )

Definition at line 86 of file OrbitalJIT.C. Referenced by vmd_cuda_evaluate_orbital_grid.

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