ergo
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Simple atom representation by its charge and cartesian coordinates. More...
#include <molecule.h>
Public Attributes | |
ergo_real | charge |
ergo_real | coords [3] |
Simple atom representation by its charge and cartesian coordinates.
ergo_real Atom::charge |
Referenced by Molecule::addAtom(), Stream::addAtom(), compute_dipole_moment_onecoord(), compute_h_core_matrix_sparse(), compute_V_linear(), compute_V_sparse(), SCF_restricted::create_gabedit_file(), create_nuclei_mm_tree(), do_interaction_recursive(), do_mulliken_atomic_charges(), do_tdhf_dynamics(), es_add_atom(), es_run(), ErgoMolInfo::getAtom(), Molecule::getNuclearElectricFieldEnergy(), Molecule::getNuclearRepulsionEnergy(), main(), readMoleculeFileInMolFormat(), readMoleculeFileInXyzFormat(), setup_shells_multi_basis(), setup_shells_multi_basis_getcount(), and simplePrimVintegralSingle().
ergo_real Atom::coords[3] |
Referenced by Molecule::addAtom(), Stream::addAtom(), compute_dipole_moment_onecoord(), compute_h_core_matrix_sparse(), SCF_restricted::create_gabedit_file(), create_nuclei_mm_tree(), do_interaction_recursive(), SCF_unrestricted::do_spin_flip(), do_tdhf_dynamics(), es_add_atom(), get_distance_between_atoms(), get_mulliken_charges(), ErgoMolInfo::getAtom(), ErgoMolInfo::getExps(), Molecule::getNuclearElectricFieldEnergy(), getSafeMaxDistance(), main(), SCF_unrestricted::output_density_images(), readMoleculeFileInMolFormat(), readMoleculeFileInXyzFormat(), setup_shells_multi_basis(), and simplePrimVintegralSingle().