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Orbital.h File Reference

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

Go to the source code of this file.

Compounds

class Orbital

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

Functions

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)

int evaluate_grid_fast (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)

Function Documentation

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

)

Definition at line 886 of file Orbital.C.
Referenced by orbitalthread.

int evaluate_grid_fast ( 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

)

Definition at line 1566 of file Orbital.C.
Referenced by Orbital::calculate_mo.

Generated on Mon May 21 01:51:40 2012 for VMD (current) by

Compounds
class	Orbital
	The Orbital class, which stores orbitals, SCF energies, etc. for a single timestep. More...
Functions
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)
int	evaluate_grid_fast (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)