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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


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.


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