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CUDAOrbital.h

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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: 2020/02/26 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

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