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

Include dependency graph for monomer_wavefunctions.h:

Namespaces
namespace	occ

namespace	occ::main
	main module for functionaliity related to single point energies etc.

Typedefs
using	occ::main::WavefunctionList = std::vector< occ::qm::Wavefunction >

using	occ::main::MoleculeList = std::vector< occ::core::Molecule >

Functions
occ::qm::Wavefunction	occ::main::calculate_wavefunction (const occ::core::Molecule &mol, const std::string &name, const std::string &energy_model, bool spherical)

WavefunctionList	occ::main::calculate_wavefunctions (const std::string &basename, const MoleculeList &molecules, const std::string &energy_model, bool spherical)

void	occ::main::compute_monomer_energies (const std::string &basename, WavefunctionList &wavefunctions, const std::string &model_name)

Namespaces

Typedefs