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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

atomic number (chemical element). More...

number of shells for atom. More...

shell_t * shell

pointer to list of shells. More...

Detailed Description

Basis set definition for one atom.

Definition at line 273 of file QMData.h.

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.

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

QMData.h

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