mpqc::molecule Namespace Reference
Namespaces | |
| masses | |
Functions | |
| template<typename T > | |
| Vector3d | center_of_mass (std::vector< T > const &ts) |
| Function to compute the center of mass of a collection. More... | |
| template<typename T > | |
| double | sum_mass (std::vector< T > const &ts) |
| template<typename T > | |
| double | sum_charge (std::vector< T > const &ts) |
| template<typename T > | |
| int64_t | sum_atomic_number (std::vector< T > const &ts) |
| template<typename T > | |
| double | sum_natoms (std::vector< T > const &ts) |
Function Documentation
◆ center_of_mass()
template<typename T >
| Vector3d mpqc::molecule::center_of_mass | ( | std::vector< T > const & | ts | ) |
Function to compute the center of mass of a collection.
Requires that the objects in the collection have both a mass and a center_of_mass overload for free functions
TODO Eventually add some static checking for the functions
◆ sum_atomic_number()
template<typename T >
| int64_t mpqc::molecule::sum_atomic_number | ( | std::vector< T > const & | ts | ) |
◆ sum_charge()
template<typename T >
| double mpqc::molecule::sum_charge | ( | std::vector< T > const & | ts | ) |
◆ sum_mass()
template<typename T >
| double mpqc::molecule::sum_mass | ( | std::vector< T > const & | ts | ) |
◆ sum_natoms()
template<typename T >
| double mpqc::molecule::sum_natoms | ( | std::vector< T > const & | ts | ) |
