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Orbital.h File Reference

Orbital class manages orbitals, SCF energies, etc, for a Timestep. More...

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

Defines

#define VMDORBUSETHRPOOL 1

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 (wkf_cpu_caps_t *cpucaps, wkf_threadpool_t *thrpool, 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)

Detailed Description

Orbital class manages orbitals, SCF energies, etc, for a Timestep.

Definition in file Orbital.h.

Define Documentation

#define VMDORBUSETHRPOOL 1

Definition at line 202 of file Orbital.h.
Referenced by Orbital::calculate_mo, and evaluate_grid_fast.

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 1035 of file Orbital.C.
Referenced by orbitalthread.

int evaluate_grid_fast ( wkf_cpu_caps_t * cpucaps,

wkf_threadpool_t * thrpool,

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 2120 of file Orbital.C.
Referenced by Orbital::calculate_mo.

Generated on Tue Apr 23 04:24:38 2024 for VMD (current) by

Compounds
class	Orbital
	The Orbital class, which stores orbitals, SCF energies, etc. for a single timestep. More...
Defines
#define	VMDORBUSETHRPOOL 1
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 (wkf_cpu_caps_t cpucaps, wkf_threadpool_t thrpool, 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)