---

molfile_qm_wavefunction_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
int	type
int	spin
int	excitation
int	multiplicity
char	info [MOLFILE_BUFSIZ]
double	energy
float *	wave_coeffs
float *	orbital_energies
float *	occupancies
int *	orbital_ids

---

Detailed Description

QM wavefunction

Definition at line 550 of file molfile_plugin.h.

---

Member Data Documentation

double molfile_qm_wavefunction_t::energy

energy of the electronic state. i.e. HF-SCF energy, CI state energy, MCSCF energy, etc. Definition at line 557 of file molfile_plugin.h. Referenced by read_timestep.

int molfile_qm_wavefunction_t::excitation

0 for ground state, 1,2,3,... for excited states Definition at line 553 of file molfile_plugin.h. Referenced by read_timestep.

char molfile_qm_wavefunction_t::info[MOLFILE_BUFSIZ]

string for additional type info Definition at line 555 of file molfile_plugin.h. Referenced by read_timestep.

int molfile_qm_wavefunction_t::multiplicity

spin multiplicity of the state, zero if unknown Definition at line 554 of file molfile_plugin.h. Referenced by read_timestep.

float* molfile_qm_wavefunction_t::occupancies

orbital occupancies Definition at line 564 of file molfile_plugin.h. Referenced by read_timestep.

float* molfile_qm_wavefunction_t::orbital_energies

list of orbital energies for wavefunction Definition at line 563 of file molfile_plugin.h. Referenced by read_timestep.

int* molfile_qm_wavefunction_t::orbital_ids

orbital ID numbers; If NULL then VMD will assume 1,2,3,...num_orbs. Definition at line 565 of file molfile_plugin.h.

int molfile_qm_wavefunction_t::spin

1 for alpha, -1 for beta Definition at line 552 of file molfile_plugin.h. Referenced by read_timestep.

int molfile_qm_wavefunction_t::type

MOLFILE_WAVE_CANON, MOLFILE_WAVE_MCSCFNAT, ... Definition at line 551 of file molfile_plugin.h. Referenced by read_timestep.

float* molfile_qm_wavefunction_t::wave_coeffs

expansion coefficients for wavefunction in the form {orbital1(c1),orbital1(c2),.....,orbitalM(cN)} Definition at line 561 of file molfile_plugin.h. Referenced by read_timestep.

---

The documentation for this struct was generated from the following file:

• molfile_plugin.h

---