#include <vector>
#include <libint2/atom.h>
#include "mpqc/chemistry/molecule/cluster_concept.h"
#include "mpqc/chemistry/molecule/fwd.h"

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

mpqc::molecule

Functions
std::vector< libint2::Atom > mpqc::to_libint_atom (std::vector< Atom > const &atoms)

template<typename T >
Vector3d mpqc::molecule::center_of_mass (std::vector< T > const &ts)
Function to compute the center of mass of a collection. More...

template<typename T >
double mpqc::molecule::sum_mass (std::vector< T > const &ts)

template<typename T >
double mpqc::molecule::sum_charge (std::vector< T > const &ts)

template<typename T >
int64_t mpqc::molecule::sum_atomic_number (std::vector< T > const &ts)

template<typename T >
double mpqc::molecule::sum_natoms (std::vector< T > const &ts)

Namespaces

Functions