occ::xtb::PeriodicSystem Struct Reference

#include <periodic.h>

Public Member Functions
int	num_atoms () const
double	volume () const
Mat3	reciprocal_bohr () const

Static Public Member Functions
static PeriodicSystem	from_crystal (const occ::crystal::Crystal &c)

Public Attributes
std::vector< core::Atom >	atoms
Mat3	lattice_bohr

Member Function Documentation

from_crystal()

static PeriodicSystem occ::xtb::PeriodicSystem::from_crystal ( const occ::crystal::Crystal &  c )

static

num_atoms()

int occ::xtb::PeriodicSystem::num_atoms ( ) const

inline

reciprocal_bohr()

Mat3 occ::xtb::PeriodicSystem::reciprocal_bohr

(

)

const

volume()

double occ::xtb::PeriodicSystem::volume ( ) const

inline

Member Data Documentation

atoms

std::vector<core::Atom> occ::xtb::PeriodicSystem::atoms

lattice_bohr

Mat3 occ::xtb::PeriodicSystem::lattice_bohr

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/xtb/periodic.h