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qm_wavefunction_t Struct Reference

#include <gaussianplugin.h>

List of all members.

Public Attributes
int	idtag
int	type
int	spin
int	cartesian
int	excitation
char	info [MOLFILE_BUFSIZ]
int	num_orbitals
int *	orb_indices
float *	occupancies
float *	orb_energies
float *	wave_coeffs
int	exci
int	mult
int	num_coeffs
int	has_orben
int	has_occup
double	energy
float *	wave_coeffs
float *	orb_energies
float *	orb_occupancies

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Member Data Documentation

int qm_wavefunction_t::cartesian

1 if cartesian, 0 if pure Definition at line 94 of file gaussianplugin.h. Referenced by get_wavefunction.

double qm_wavefunction_t::energy

total energy for this state Definition at line 120 of file qmplugin.h. Referenced by check_add_wavefunctions, get_traj_frame, read_localized_orbitals, and read_timestep.

int qm_wavefunction_t::exci

0 for ground state, 1,2,3,... for excited states Definition at line 111 of file qmplugin.h. Referenced by check_add_wavefunctions, count_orbitals, get_traj_frame, get_wavefunction, and read_timestep.

int qm_wavefunction_t::excitation

0 for ground state, 1,2,3,... for excited states Definition at line 95 of file gaussianplugin.h.

int qm_wavefunction_t::has_occup

flag for orbital occupancies Definition at line 119 of file qmplugin.h. Referenced by get_traj_frame, get_wavefunction, read_qm_timestep_metadata, and read_timestep.

int qm_wavefunction_t::has_orben

flag for orbital energies Definition at line 118 of file qmplugin.h. Referenced by get_wavefunction, and read_qm_timestep_metadata.

int qm_wavefunction_t::idtag

unique tag to identify this wavefunction over the trajectory Definition at line 91 of file gaussianplugin.h. Referenced by get_traj_frame.

char qm_wavefunction_t::info

string for additional type info Definition at line 113 of file qmplugin.h. Referenced by check_add_wavefunctions, get_wavefunction, and read_timestep.

int qm_wavefunction_t::mult

spin multiplicity of the electronic state Definition at line 112 of file qmplugin.h. Referenced by check_add_wavefunctions, count_orbitals, get_traj_frame, read_localized_orbitals, and read_timestep.

int qm_wavefunction_t::num_coeffs

number of coefficients per orbital Definition at line 117 of file qmplugin.h. Referenced by count_orbitals, read_molecular_orbitals, and read_wave_coeffs.

int qm_wavefunction_t::num_orbitals

number of orbitals that were really present in the output for this step Definition at line 115 of file qmplugin.h. Referenced by check_add_wavefunctions, count_orbitals, get_traj_frame, get_wavefunction, read_molecular_orbitals, read_qm_timestep_metadata, read_timestep, and read_wave_coeffs.

float* qm_wavefunction_t::occupancies

list of orbital occupancies for wavefunction Definition at line 101 of file gaussianplugin.h. Referenced by get_traj_frame, and get_wavefunction.

float* qm_wavefunction_t::orb_energies

array of orbital energies Definition at line 123 of file qmplugin.h.

float* qm_wavefunction_t::orb_energies

list of orbital energies for wavefunction Definition at line 102 of file gaussianplugin.h. Referenced by close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_molden_read, close_orca_read, close_qcschema_read, del_wavefunction, get_traj_frame, get_wavefunction, read_timestep, and replace_wavefunction.

int* qm_wavefunction_t::orb_indices

list of orbital indices for wavefunction Definition at line 100 of file gaussianplugin.h. Referenced by get_traj_frame, and get_wavefunction.

float* qm_wavefunction_t::orb_occupancies

array of orbital occupancies Definition at line 124 of file qmplugin.h. Referenced by close_gamess_read, close_molden_read, close_orca_read, close_qcschema_read, del_wavefunction, get_traj_frame, get_wavefunction, read_timestep, and replace_wavefunction.

int qm_wavefunction_t::spin

0 for alpha, 1 for beta Definition at line 110 of file qmplugin.h. Referenced by check_add_wavefunctions, count_orbitals, get_wavefunction, read_localized_orbitals, and read_timestep.

int qm_wavefunction_t::type

CANONICAL, LOCALIZED, OTHER Definition at line 109 of file qmplugin.h. Referenced by check_add_wavefunctions, count_orbitals, get_wavefunction, read_localized_orbitals, and read_timestep.

float* qm_wavefunction_t::wave_coeffs

expansion coefficients for wavefunction in the form {orbital1(c1),orbital1(c2),.....,orbitalM(cN)} Definition at line 121 of file qmplugin.h.

float* qm_wavefunction_t::wave_coeffs

expansion coefficients for wavefunction in the form {orbital1(c1),orbital1(c2),.....,orbitalM(cN)} Definition at line 103 of file gaussianplugin.h. Referenced by close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_molden_read, close_orca_read, close_qcschema_read, del_wavefunction, get_traj_frame, get_wavefunction, read_molecular_orbitals, read_timestep, read_wave_coeffs, and replace_wavefunction.

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

• gaussianplugin.h
• qmplugin.h

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