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basis_atom_t Struct Reference

Basis set definition for one atom. More...

#include <QMData.h>

List of all members.

Public Attributes
int	atomicnum
	atomic number (chemical element). More...
int	numshells
	number of shells for atom. More...
shell_t *	shell
	pointer to list of shells. More...

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Detailed Description

Basis set definition for one atom.

Definition at line 273 of file QMData.h.

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Member Data Documentation

int basis_atom_t::atomicnum

atomic number (chemical element). Definition at line 274 of file QMData.h. Referenced by compare_atomic_basis, copy_atomic_basis, QMData::create_unique_basis, and QMData::init_basis.

int basis_atom_t::numshells

number of shells for atom. Definition at line 275 of file QMData.h. Referenced by compare_atomic_basis, copy_atomic_basis, QMData::create_unique_basis, QMData::delete_basis_set, QMData::expand_atompos, QMData::expand_basis_array, QMData::get_num_wavecoeff_per_atom, QMData::init_basis, molinfo_get, QMData::normalize_basis, and Orbital::normalize_wavefunction.

shell_t* basis_atom_t::shell

pointer to list of shells. Definition at line 276 of file QMData.h. Referenced by compare_atomic_basis, copy_atomic_basis, QMData::create_unique_basis, QMData::delete_basis_set, QMData::expand_atompos, QMData::expand_basis_array, QMData::get_num_wavecoeff_per_atom, QMData::init_basis, QMData::normalize_basis, Orbital::normalize_wavefunction, and Orbital::print_wavefunction.

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

• QMData.h

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