monomer_wavefunctions.h File Reference

#include <occ/core/molecule.h>
#include <occ/qm/wavefunction.h>

Include dependency graph for monomer_wavefunctions.h:

Namespaces
namespace	occ
namespace	occ::driver

Typedefs
using	occ::driver::MoleculeList = std::vector< occ::core::Molecule >

Functions
occ::qm::Wavefunction	occ::driver::calculate_wavefunction (const occ::core::Molecule &mol, const std::string &name, const std::string &energy_model, bool spherical)
WavefunctionList	occ::driver::calculate_wavefunctions (const std::string &basename, const MoleculeList &molecules, const std::string &energy_model, bool spherical)
occ::qm::Wavefunction	occ::driver::calculate_wavefunction (const occ::core::Molecule &mol, const std::string &name, const std::string &method, const std::string &basis, bool spherical)
	Compute a wavefunction at an explicit method/basis rather than a CE model name.
WavefunctionList	occ::driver::calculate_wavefunctions (const std::string &basename, const MoleculeList &molecules, const std::string &method, const std::string &basis, bool spherical)
void	occ::driver::compute_monomer_energies (const std::string &basename, WavefunctionList &wavefunctions, const std::string &model_name)