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