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basis_atom_t Struct Reference

#include <gaussianplugin.h>

List of all members.

Public Attributes
char	name [20]
int	atomicnum
int	numshells
shell_t *	shell
shell_t *	shell

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Detailed Description

Basis set definition for one atom

Definition at line 72 of file gaussianplugin.h.

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Member Data Documentation

int basis_atom_t::atomicnum

Definition at line 90 of file qmplugin.h. Referenced by fill_basis_arrays, and print_input_data.

char basis_atom_t::name

Definition at line 89 of file qmplugin.h. Referenced by fill_basis_arrays, get_basis, get_internal_basis, and print_input_data.

int basis_atom_t::numshells

Definition at line 91 of file qmplugin.h. Referenced by close_basis_read, close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_molden_read, close_orca_read, close_qcschema_read, fill_basis_arrays, get_basis, get_internal_basis, and print_input_data.

shell_t* basis_atom_t::shell

Definition at line 92 of file qmplugin.h.

shell_t* basis_atom_t::shell

Definition at line 76 of file gaussianplugin.h. Referenced by close_basis_read, close_cpmdlog_read, close_gamess_read, close_gaussian_read, close_molden_read, close_orca_read, close_qcschema_read, fill_basis_arrays, get_basis, get_internal_basis, and print_input_data.

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

• gaussianplugin.h
• qmplugin.h

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