QM wavefunction. More...

#include <molfile_plugin.h>

Public Attributes
int	type
	MOLFILE_WAVE_CANON, MOLFILE_WAVE_MCSCFNAT, ... More...

int	spin
	1 for alpha, -1 for beta More...

int	excitation
	0 for ground state, 1,2,3,... More...

int	multiplicity
	spin multiplicity of the state, zero if unknown More...

char	info [MOLFILE_BUFSIZ]
	string for additional type info More...

double	energy
	energy of the electronic state. More...

float *	wave_coeffs
	expansion coefficients for wavefunction in the form {orbital1(c1),orbital1(c2),.....,orbitalM(cN)} More...

float *	orbital_energies
	list of orbital energies for wavefunction More...

float *	occupancies
	orbital occupancies More...

int *	orbital_ids
	orbital ID numbers; If NULL then VMD will assume 1,2,3,...num_orbs. More...

Detailed Description

QM wavefunction.

Member Data Documentation

double PLMD::molfile::molfile_qm_wavefunction_t::energy

energy of the electronic state.

i.e. HF-SCF energy, CI state energy, MCSCF energy, etc.

int PLMD::molfile::molfile_qm_wavefunction_t::excitation

0 for ground state, 1,2,3,...

for excited states

char PLMD::molfile::molfile_qm_wavefunction_t::info[MOLFILE_BUFSIZ]

string for additional type info

int PLMD::molfile::molfile_qm_wavefunction_t::multiplicity

spin multiplicity of the state, zero if unknown

float* PLMD::molfile::molfile_qm_wavefunction_t::occupancies

orbital occupancies

float* PLMD::molfile::molfile_qm_wavefunction_t::orbital_energies

list of orbital energies for wavefunction

int* PLMD::molfile::molfile_qm_wavefunction_t::orbital_ids

orbital ID numbers; If NULL then VMD will assume 1,2,3,...num_orbs.

int PLMD::molfile::molfile_qm_wavefunction_t::spin

1 for alpha, -1 for beta

int PLMD::molfile::molfile_qm_wavefunction_t::type

MOLFILE_WAVE_CANON, MOLFILE_WAVE_MCSCFNAT, ...

float* PLMD::molfile::molfile_qm_wavefunction_t::wave_coeffs

expansion coefficients for wavefunction in the form {orbital1(c1),orbital1(c2),.....,orbitalM(cN)}

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