00001 /*************************************************************************** 00002 *cr 00003 *cr (C) Copyright 1995-2019 The Board of Trustees of the 00004 *cr University of Illinois 00005 *cr All Rights Reserved 00006 *cr 00007 ***************************************************************************/ 00008 /*************************************************************************** 00009 * RCS INFORMATION: 00010 * 00011 * $RCSfile: CUDAOrbital.h,v $ 00012 * $Author: johns $ $Locker: $ $State: Exp $ 00013 * $Revision: 1.5 $ $Date: 2020年02月26日 20:38:31 $ 00014 * 00015 ***************************************************************************/ 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