#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) |
Definition in file Orbital.h.
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Definition at line 202 of file Orbital.h. Referenced by Orbital::calculate_mo, and evaluate_grid_fast. |
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Definition at line 1035 of file Orbital.C. Referenced by orbitalthread. |
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Definition at line 2120 of file Orbital.C. Referenced by Orbital::calculate_mo. |