#include "mpqc/chemistry/molecule/atom_based_cluster_concept.h"
#include "mpqc/chemistry/molecule/fwd.h"
#include <iosfwd>
#include <vector>

Include dependency graph for atom_based_cluster.h:

This graph shows which files directly or indirectly include this file:

Classes
class	mpqc::AtomBasedCluster
	is the unit that holds a collection of atom based clusterables that go together. More...

Namespaces
	mpqc
	The top-level namespace for all Massively Parallel Quantum Chemistry package.

Functions
void	mpqc::update (AtomBasedCluster &abc, const std::vector< Atom > &atoms, size_t &pos)


std::ostream &	mpqc::operator<< (std::ostream &, AtomBasedCluster const &)
	print the cluster by printing each of its elements More...

Vector3d const &	mpqc::center (AtomBasedCluster const &c)
	Returns the Center of mass of the cluster. More...

double	mpqc::mass (AtomBasedCluster const &c)
	print the cluster by printing each of its elements More...

int64_t	mpqc::total_atomic_number (AtomBasedCluster const &c)
	print the cluster by printing each of its elements More...

Vector3d const &	mpqc::center_of_mass (AtomBasedCluster const &c)
	print the cluster by printing each of its elements More...

size_t	mpqc::natoms (AtomBasedCluster const &c)
	print the cluster by printing each of its elements More...

std::vector< Atom >	mpqc::collapse_to_atoms (AtomBasedCluster const &abc)

void	mpqc::apply (AtomBasedCluster &abc, const std::function< void(Atom &)> &op)

void	mpqc::set_center (AtomBasedCluster &c, Vector3d const &point)
	print the cluster by printing each of its elements More...

void	mpqc::remove_clusterables (AtomBasedCluster &c)
	print the cluster by printing each of its elements More...

template<typename T >
void	mpqc::attach_clusterable (AtomBasedCluster &c, T t)
	print the cluster by printing each of its elements More...

void	mpqc::update_center (AtomBasedCluster &c)
	print the cluster by printing each of its elements More...

Classes

Namespaces