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qm_atom_t Struct Reference

#include <gaussianplugin.h>

List of all members.

Public Attributes
char	type [8]
int	atomicnum
float	x
float	y
float	z

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Detailed Description

structure for storing temporary values read in from the gaussian output file

Definition at line 82 of file gaussianplugin.h.

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Member Data Documentation

int qm_atom_t::atomicnum

Definition at line 101 of file qmplugin.h. Referenced by fill_basis_arrays, get_basis, get_coordinates, get_fmoxyz, get_input_structure, get_internal_basis, get_traj_frame, parse_static_data, print_input_data, read_cpmdlog_structure, read_gamess_structure, read_gaussian_structure, read_molden_structure, read_orca_structure, and read_qcschema_structure.

char qm_atom_t::type

Definition at line 99 of file qmplugin.h. Referenced by fill_basis_arrays, get_basis, get_coordinates, get_fmoxyz, get_input_structure, get_traj_frame, parse_static_data, print_input_data, read_cpmdlog_structure, read_gamess_structure, read_gaussian_structure, read_molden_structure, read_orca_structure, and read_qcschema_structure.

float qm_atom_t::x

Definition at line 103 of file qmplugin.h. Referenced by get_coordinates, get_fmoxyz, get_int_coordinates, get_traj_frame, parse_static_data, print_input_data, read_geom_block, read_molden_structure, read_qcschema_structure, and read_timestep.

float qm_atom_t::y

Definition at line 103 of file qmplugin.h. Referenced by get_coordinates, get_fmoxyz, get_int_coordinates, get_traj_frame, parse_static_data, print_input_data, read_geom_block, read_molden_structure, read_qcschema_structure, and read_timestep.

float qm_atom_t::z

Definition at line 103 of file qmplugin.h. Referenced by get_coordinates, get_fmoxyz, get_int_coordinates, get_traj_frame, parse_static_data, print_input_data, read_geom_block, read_molden_structure, read_qcschema_structure, and read_timestep.

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

• gaussianplugin.h
• qmplugin.h

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