load_geometry.h File Reference

#include <occ/core/molecule.h>
#include <occ/crystal/crystal.h>
#include <optional>
#include <string>
#include <vector>

Include dependency graph for load_geometry.h:

Classes
struct	occ::io::CrystalBlock
	One structure from a file that may hold several, such as a multi-block CIF. More...

Namespaces
namespace	occ
namespace	occ::io
	file input and output module including reading wavefunction files

Functions
occ::crystal::Crystal	occ::io::load_crystal (const std::string &filename)
std::vector< CrystalBlock >	occ::io::load_crystal_blocks (const std::string &filename)
	Every crystal in the file: one per data block of a CIF, otherwise the single structure load_crystal() reads.
occ::core::Molecule	occ::io::load_molecule (const std::string &filename)