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Orbital Class Reference

The Orbital class, which stores orbitals, SCF energies, etc. for a single timestep. More...

#include <Orbital.h>

List of all members.

Public Methods

 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)
 constructor. More...

 ~Orbital (void)
 destructor. More...

int total_shells ()
int max_primitives (void)
int max_shell_type (void)
int max_wave_f_count (void)
const float * get_origin ()
const float * get_gridsize ()
const int * get_numvoxels ()
void get_grid_axes (float xaxis[3], float yaxis[3], float zaxis[3])
float get_resolution ()
void set_grid (float newori[3], float newdim[3], float voxelsize)
void set_resolution (float voxelsize)
float * get_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 ()

Detailed Description

The Orbital class, which stores orbitals, SCF energies, etc. for a single timestep.

Definition at line 32 of file Orbital.h.

Constructor & Destructor Documentation

Orbital::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
) 
 

constructor.

Definition at line 49 of file Orbital.C.

References normalize_wavefunction, and NULL.

Orbital::~Orbital (  void    ) 
 

destructor.

Definition at line 90 of file Orbital.C.

Member Function Documentation

int Orbital::calculate_mo (  DrawMolecule *    mol,
int    density
) 
 

Definition at line 386 of file Orbital.C.

References DrawMolecule::cuda_devpool, evaluate_grid_fast, flops_per_gridpoint, G_SHELL, max_primitives, max_shell_type, NULL, total_shells, vmd_cl_get_platform_index, vmd_cuda_evaluate_orbital_grid, vmd_opencl_create_orbital_handle, vmd_opencl_destroy_orbital_handle, vmd_opencl_evaluate_orbital_grid, wkf_timer_create, wkf_timer_destroy, wkf_timer_start, wkf_timer_stop, wkf_timer_time, and wkf_timerhandle.

int Orbital::check_plane (  int    w,
float    threshold,
int    minstepsize,
int &    stepsize
) 
 

Definition at line 218 of file Orbital.C.

References evaluate_grid_point.

Referenced by find_optimal_grid.

float Orbital::evaluate_grid_point (  float    grid_x,
float    grid_y,
float    grid_z
) 
 

Definition at line 580 of file Orbital.C.

References ANGS_TO_BOHR.

Referenced by check_plane.

void Orbital::find_optimal_grid (  float    threshold,
int    minstepsize,
int    maxstepsize
) 
 

Definition at line 324 of file Orbital.C.

References check_plane, XNEG, XPOS, YNEG, YPOS, ZNEG, and ZPOS.

double Orbital::flops_per_gridpoint (    ) 
 

Definition at line 716 of file Orbital.C.

References D_SHELL, F_SHELL, G_SHELL, P_SHELL, and S_SHELL.

Referenced by calculate_mo.

void Orbital::get_grid_axes (  float    xaxis[3],
float    yaxis[3],
float    zaxis[3]
)  [inline]
 

Definition at line 133 of file Orbital.h.

float* Orbital::get_grid_data (    )  [inline]
 

Definition at line 152 of file Orbital.h.

const float* Orbital::get_gridsize (    )  [inline]
 

Definition at line 126 of file Orbital.h.

const int* Orbital::get_numvoxels (    )  [inline]
 

Definition at line 129 of file Orbital.h.

const float* Orbital::get_origin (    )  [inline]
 

Definition at line 123 of file Orbital.h.

float Orbital::get_resolution (    )  [inline]
 

Definition at line 141 of file Orbital.h.

int Orbital::max_primitives (  void    ) 
 

Definition at line 648 of file Orbital.C.

Referenced by calculate_mo.

int Orbital::max_shell_type (  void    ) 
 

Definition at line 667 of file Orbital.C.

Referenced by calculate_mo.

int Orbital::max_wave_f_count (  void    ) 
 

Definition at line 688 of file Orbital.C.

void Orbital::normalize_wavefunction (  const float *    wfn ) 
 

Definition at line 103 of file Orbital.C.

References shell_t::num_cart_func, basis_atom_t::numshells, basis_atom_t::shell, and shell_t::type.

Referenced by Orbital.

void Orbital::print_wavefunction (    ) 
 

Definition at line 1623 of file Orbital.C.

References basis_atom_t::shell, and shell_t::type.

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

Definition at line 188 of file Orbital.C.

References set_resolution.

int Orbital::set_grid_to_bbox (  const float *    pos,
float    padding,
float    resolution
) 
 

Definition at line 147 of file Orbital.C.

References set_resolution.

void Orbital::set_resolution (  float    voxelsize ) 
 

Definition at line 199 of file Orbital.C.

Referenced by set_grid, and set_grid_to_bbox.

int Orbital::total_shells (    )  [inline]
 

Definition at line 101 of file Orbital.h.

Referenced by calculate_mo.

The documentation for this class was generated from the following files:
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