xdm.h File Reference

#include <occ/numint/molecular_grid.h>
#include <occ/qm/mo.h>
#include <occ/gto/shell.h>
#include <occ/slater/slaterbasis.h>
#include <optional>
#include <string>
#include <utility>
#include <vector>

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Classes
struct	occ::xdm::XDMAtomList
class	occ::xdm::XDM
struct	occ::xdm::XDM::Parameters

Namespaces
namespace	occ
namespace	occ::xdm

Functions
std::pair< double, Mat3N >	occ::xdm::xdm_dispersion_energy (const XDMAtomList &atom_info, const XDM::Parameters &params={})
std::tuple< double, Mat3N, Mat3N >	occ::xdm::xdm_dispersion_interaction_energy (const XDMAtomList &atom_info_a, const XDMAtomList &atom_info_b, const XDM::Parameters &params={})
std::pair< double, Mat3N >	occ::xdm::xdm_dispersion_gradient (const occ::gto::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge, const std::string &functional, const std::optional< XDM::Parameters > &params=std::nullopt)
	Compute the XDM dispersion energy and nuclear gradient for a wavefunction.