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Orbital.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: Orbital.h,v $
 *      $Author: johns $        $Locker:  $             $State: Exp $
 *      $Revision: 1.45 $       $Date: 2020/07/28 07:39:34 $
 *
 ***************************************************************************/
#ifndef ORBITAL_H
#define ORBITAL_H

#include <string.h>
#include "QMData.h"
#include "Molecule.h"
#include "ProfileHooks.h"

class Orbital {
private:
  int numatoms;         
  const float *atompos; 


  int num_wave_f; 


  float *wave_f;            

  int num_basis_funcs;      

  const float *basis_array; 






  int numtypes;
  const basis_atom_t *basis_set;  

  const int *atom_types;          
  const int *atom_sort;           

  const int *atom_basis;          

  const float **norm_factors;     


  const int *num_shells_per_atom; 
  const int *num_prim_per_shell;  
  const int *shell_types;         


  // grid related data
  int numvoxels[3];  
  float voxelsize;   
  float origin[3];   
  float gridsize[3]; 

  float *grid_data;  



public:
  Orbital(const float *atompos,
          const float *wave_function,
          const float *basis,
          const basis_atom_t *bset,
          const int *types,
          const int *atom_sort,
          const int *atom_basis,
          const float **norm_factors,
          const int *num_shells_per_atom,
          const int *num_prim_per_shell,
          const int *orbital_symmetry,
          int numatoms, int numtypes, int num_wave_f,
          int num_basis_funcs, 
          int orbid); 

  ~Orbital(void);               


  // Return array sizes need for GPU-acclerated versions
  int total_shells() {
    int shellcnt=0;
    for (int at=0; at<numatoms; at++) {
      for (int shell=0; shell < num_shells_per_atom[at]; shell++) { 
        shellcnt++;
      }
    }

    return shellcnt;
  }

  int num_types(void) { return numtypes; }

  int max_primitives(void);

  int max_shell_type(void);

  int max_wave_f_count(void);

  const float* get_origin() { return origin; }

  const float* get_gridsize() { return gridsize; }

  const int* get_numvoxels() { return numvoxels; }

  void get_grid_axes(float xaxis[3], float yaxis[3], float zaxis[3]) {
    xaxis[0] = gridsize[0];
    yaxis[1] = gridsize[1];
    zaxis[2] = gridsize[2];
    xaxis[1] = xaxis[2] = yaxis[0] = yaxis[2] = zaxis[0] = zaxis[1] = 0.0;
  }

  float get_resolution() { return voxelsize; }

  void set_grid(float newori[3], float newdim[3], float voxelsize);

  void set_resolution(float voxelsize);

  float* get_grid_data() { return grid_data; }

  int set_grid_to_bbox(const float *pos, float padding,
                       float resolution);

  void find_optimal_grid(float threshold,
                         int minstepsize, int maxstepsize);

  int check_plane(int w, float threshold, int minstepsize, int &stepsize);

  void normalize_wavefunction(const float *wfn);

  int calculate_mo(DrawMolecule *mol, int density);

  float evaluate_grid_point(float grid_x, float grid_y, float grid_z);

  double flops_per_gridpoint();

  void print_wavefunction();
};


// Compute the volumetric data for the whole grid
int evaluate_grid(int numatoms, 
                  const float *wave_f, 
                  const float *basis_array,
                  const float *atompos,
                  const int *atom_basis,
                  const int *num_shells_per_atom,
                  const int *num_prim_per_shell,
                  const int *shell_types,
                  const int *numvoxels,
                  float voxelsize,
                  const float *origin,
                  int density,
                  float * orbitalgrid); 

#define VMDORBUSETHRPOOL 1

// Multiprocessor implementation
int evaluate_grid_fast(wkf_cpu_caps_t *cpucaps,
#if defined(VMDORBUSETHRPOOL)
                       wkf_threadpool_t *thrpool,
#else
                       int numcputhreads,
#endif
                       int numatoms, 
                       const float *wave_f,
                       const float *basis_array,
                       const float *atompos,
                       const int *atom_basis,
                       const int *num_shells_per_atom,
                       const int *num_prim_per_shell,
                       const int *shell_types,
                       const int *numvoxels,
                       float voxelsize,
                       const float *origin,
                       int density,
                       float * orbitalgrid); 

#endif

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