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.
Referenced by setup_shells_multi_basis_getcount(), setup_shells_multi_basis(), ErgoMolInfo::getAtom(), Stream::addAtom(), es_add_atom(), es_run(), main(), create_nuclei_mm_tree(), do_interaction_recursive(), compute_V_linear(), simplePrimVintegralSingle(), SCF_restricted::create_gabedit_file(), compute_h_core_matrix_sparse(), compute_dipole_moment_onecoord(), do_mulliken_atomic_charges(), do_tdhf_dynamics(), compute_V_sparse(), Molecule::getNuclearRepulsionEnergy(), Molecule::getNuclearElectricFieldEnergy(), readMoleculeFileInMolFormat(), Molecule::addAtom(), and readMoleculeFileInXyzFormat().
Referenced by setup_shells_multi_basis(), ErgoMolInfo::getAtom(), ErgoMolInfo::getExps(), Stream::addAtom(), es_add_atom(), main(), create_nuclei_mm_tree(), do_interaction_recursive(), getSafeMaxDistance(), simplePrimVintegralSingle(), SCF_restricted::create_gabedit_file(), SCF_unrestricted::output_density_images(), SCF_unrestricted::do_spin_flip(), compute_h_core_matrix_sparse(), compute_dipole_moment_onecoord(), get_mulliken_charges(), do_tdhf_dynamics(), get_distance_between_atoms(), Molecule::getNuclearElectricFieldEnergy(), readMoleculeFileInMolFormat(), Molecule::addAtom(), and readMoleculeFileInXyzFormat().