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CUDAOrbital.h

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/***************************************************************************
 *cr                                                                       
 *cr            (C) Copyright 1995-2019 The Board of Trustees of the           
 *cr                        University of Illinois                       
 *cr                         All Rights Reserved                        
 *cr                                                                   
 ***************************************************************************/
/***************************************************************************
 * RCS INFORMATION:
 *
 *      $RCSfile: CUDAOrbital.h,v $
 *      $Author: johns $        $Locker:  $             $State: Exp $
 *      $Revision: 1.5 $        $Date: 2020/02/26 20:38:31 $
 *
 ***************************************************************************/
#ifndef CUDAORBITAL_H
#define CUDAORBITAL_H

int vmd_cuda_evaluate_orbital_grid(wkf_threadpool_t *devpool,
                       int numatoms,
                       const float *wave_f, int num_wave_f,
                       const float *basis_array, int num_basis,
                       const float *atompos,
                       const int *atom_basis,
                       const int *num_shells_per_atom,
                       const int *num_prim_per_shell,
                       const int *shell_types,
                       int num_shells,
                       const int *numvoxels,
                       float voxelsize,
                       const float *origin,
                       int density,
                       float *orbitalgrid);

#endif

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