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00056 #ifndef CUDAORBITAL_H
00057 #define CUDAORBITAL_H
00058
00059 int vmd_cuda_evaluate_orbital_grid(wkf_threadpool_t *devpool,
00060 int numatoms,
00061 const float *wave_f, int num_wave_f,
00062 const float *basis_array, int num_basis,
00063 const float *atompos,
00064 const int *atom_basis,
00065 const int *num_shells_per_atom,
00066 const int *num_prim_per_shell,
00067 const int *shell_types,
00068 int num_shells,
00069 const int *numvoxels,
00070 float voxelsize,
00071 const float *origin,
00072 int density,
00073 float *orbitalgrid);
00074
00075 #endif